============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 13 0.840 87.717 122.269 49.074 -99.200 -91.000 PHE 36 1.000 95.531 107.860 55.946 -99.200 -91.000 PHE 38 1.000 90.385 103.156 59.195 -99.200 -91.000 HIS 43 0.900 78.192 93.644 55.203 -99.200 -91.000 TYR 48 0.840 79.242 99.659 43.642 -99.200 -91.000 HIS 56 0.900 69.511 94.676 39.553 -99.200 -91.000 TYR 58 0.840 67.968 98.907 36.087 -99.200 -91.000 TYR 59 0.840 69.882 107.321 32.475 -99.200 -91.000 PHE 103 1.000 73.206 124.559 51.929 -99.200 -91.000 TYR 120 0.840 82.841 119.493 55.107 -99.200 -91.000 TYR 123 0.840 77.250 122.090 55.634 -99.200 -91.000 PHE 129 1.000 77.363 127.786 41.806 -99.200 -91.000 TYR 130 0.840 72.972 126.356 44.842 -99.200 -91.000 TYR 137 0.840 75.915 127.427 64.541 -99.200 -91.000 TRP 145 1.040 86.685 122.848 69.387 -99.200 -91.000 TRP6 145 1.020 87.178 125.036 68.609 -99.200 -91.000 TYR 176 0.840 77.346 120.452 67.746 -99.200 -91.000 TYR 191 0.840 64.239 134.228 65.447 -99.200 -91.000 TYR 201 0.840 82.567 112.771 59.735 -99.200 -91.000 TYR 206 0.840 86.471 108.195 68.401 -99.200 -91.000 HIS 210 0.900 74.377 111.888 65.695 -99.200 -91.000 TYR 232 0.840 76.933 102.645 56.267 -99.200 -91.000 PHE 233 1.000 85.138 103.096 58.047 -99.200 -91.000 TRP 237 1.040 81.959 102.189 46.687 -99.200 -91.000 TRP6 237 1.020 81.018 100.470 48.002 -99.200 -91.000 TYR 241 0.840 70.529 107.925 54.360 -99.200 -91.000 TYR 243 0.840 65.968 110.814 57.849 -99.200 -91.000 PHE 244 1.000 62.759 116.068 52.599 -99.200 -91.000 PHE 274 1.000 70.196 96.558 43.494 -99.200 -91.000 TYR 286 0.840 80.862 98.319 58.753 -99.200 -91.000 TYR 290 0.840 87.431 99.052 59.199 -99.200 -91.000 TYR 300 0.840 100.893 107.839 69.787 -99.200 -91.000 TYR 302 0.840 93.379 114.702 74.784 -99.200 -91.000 PHE 320 1.000 87.436 110.353 59.252 -99.200 -91.000 TYR 321 0.840 87.793 115.176 59.959 -99.200 -91.000 PHE 323 1.000 90.162 123.571 64.039 -99.200 -91.000 TRP 331 1.040 105.269 129.476 62.614 -99.200 -91.000 TRP6 331 1.020 105.049 128.408 64.712 -99.200 -91.000 PHE 337 1.000 101.658 125.305 63.317 -99.200 -91.000 HIS 343 0.900 111.304 124.219 53.667 -99.200 -91.000 HIS 346 0.900 110.731 116.967 55.727 -99.200 -91.000 PHE 349 1.000 100.029 118.946 61.629 -99.200 -91.000 HIS 351 0.900 94.974 127.533 55.797 -99.200 -91.000 PHE 355 1.000 88.854 123.113 58.376 -99.200 -91.000 TYR 358 0.840 83.497 132.307 65.571 -99.200 -91.000 HIS 362 0.900 92.092 127.000 67.358 -99.200 -91.000 PHE 363 1.000 98.009 121.697 64.461 -99.200 -91.000 PHE 367 1.000 91.200 110.453 65.480 -99.200 -91.000 PHE 381 1.000 103.258 119.902 65.577 -99.200 -91.000 PHE 384 1.000 107.991 123.528 62.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xi9A1 SER 1 HA 0.00 -0.07 0.19 -0.75 4.49 3.86 1xi9A1 SER 1 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 1xi9A1 SER 1 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1xi9A1 ILE 2 H 0.00 0.11 0.05 -0.55 8.25 7.86 1xi9A1 ILE 2 HA 0.00 0.08 0.33 -0.75 4.18 3.84 1xi9A1 ILE 2 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 1xi9A1 ILE 2 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 1xi9A1 ILE 2 HG13 0.00 -0.06 -0.05 -0.04 1.21 1.06 1xi9A1 ILE 2 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1xi9A1 ILE 2 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1xi9A1 ARG 3 H 0.00 0.21 0.26 -0.55 8.46 8.38 1xi9A1 ARG 3 HA 0.01 0.06 0.70 -0.75 4.34 4.35 1xi9A1 ARG 3 HB2 0.00 -0.03 0.12 -0.04 1.90 1.96 1xi9A1 ARG 3 HB3 0.00 0.10 0.03 -0.04 1.80 1.90 1xi9A1 ARG 3 HG2 0.00 0.16 -0.01 -0.04 1.67 1.77 1xi9A1 ARG 3 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1xi9A1 ARG 3 HD2 0.00 -0.01 -0.27 -0.04 3.22 2.91 1xi9A1 ARG 3 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1xi9A1 ALA 4 H 0.01 0.11 0.14 -0.55 8.40 8.12 1xi9A1 ALA 4 HA 0.01 0.09 0.65 -0.75 4.34 4.33 1xi9A1 ALA 4 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 1xi9A1 SER 5 H 0.03 0.12 0.13 -0.55 8.46 8.20 1xi9A1 SER 5 HA 0.01 0.09 0.54 -0.75 4.49 4.37 1xi9A1 SER 5 HB2 0.03 0.12 0.16 -0.04 3.95 4.22 1xi9A1 SER 5 HB3 0.06 -0.04 0.18 -0.04 3.93 4.09 1xi9A1 LYS 6 H -0.01 0.19 0.20 -0.55 8.42 8.24 1xi9A1 LYS 6 HA 0.00 0.10 0.38 -0.75 4.32 4.06 1xi9A1 ARG 7 H -0.03 0.08 -0.13 -0.55 8.46 7.82 1xi9A1 ARG 7 HA 0.00 0.14 0.38 -0.75 4.34 4.11 1xi9A1 ARG 7 HB2 -0.14 0.18 0.12 -0.04 1.90 2.02 1xi9A1 ARG 7 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.72 1xi9A1 ARG 7 HG2 -0.16 -0.17 0.03 -0.04 1.67 1.32 1xi9A1 ARG 7 HG3 -0.18 -0.01 -0.26 -0.04 1.67 1.18 1xi9A1 ARG 7 HD2 -1.14 0.47 0.17 -0.04 3.22 2.68 1xi9A1 ARG 7 HD3 -0.37 -0.03 0.07 -0.04 3.22 2.86 1xi9A1 ALA 8 H 0.08 0.06 -0.33 -0.55 8.40 7.68 1xi9A1 ALA 8 HA 0.24 0.14 0.68 -0.75 4.34 4.64 1xi9A1 ALA 8 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1xi9A1 LEU 9 H 0.04 0.48 -0.11 -0.55 8.37 8.23 1xi9A1 LEU 9 HA 0.02 0.03 0.36 -0.75 4.35 4.00 1xi9A1 LEU 9 HB2 0.02 0.17 0.09 -0.04 1.64 1.87 1xi9A1 LEU 9 HB3 0.01 -0.04 0.01 -0.04 1.64 1.59 1xi9A1 LEU 9 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 1xi9A1 LEU 9 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1xi9A1 LEU 9 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1xi9A1 SER 10 H 0.04 0.12 -0.64 -0.55 8.46 7.43 1xi9A1 SER 10 HA 0.01 0.06 0.50 -0.75 4.49 4.32 1xi9A1 SER 10 HB2 0.01 -0.07 0.05 -0.04 3.95 3.91 1xi9A1 SER 10 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1xi9A1 VAL 11 H 0.03 0.40 -0.41 -0.55 8.24 7.71 1xi9A1 VAL 11 HA 0.01 -0.02 0.55 -0.75 4.13 3.92 1xi9A1 VAL 11 HB -0.05 0.07 0.17 -0.04 2.12 2.28 1xi9A1 VAL 11 HG13 -0.09 -0.04 -0.10 -0.04 0.97 0.69 1xi9A1 VAL 11 HG23 -0.00 0.05 0.12 -0.04 0.95 1.07 1xi9A1 GLU 12 H 0.01 0.13 0.24 -0.55 8.60 8.44 1xi9A1 GLU 12 HA 0.03 0.14 0.64 -0.75 4.29 4.35 1xi9A1 GLU 12 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1xi9A1 GLU 12 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 1xi9A1 GLU 12 HG2 0.01 0.34 -0.01 -0.04 2.34 2.65 1xi9A1 GLU 12 HG3 0.01 -0.06 0.01 -0.04 2.34 2.25 1xi9A1 TYR 13 H 0.07 0.24 0.04 -0.55 8.29 8.09 1xi9A1 TYR 13 HA -0.09 0.18 0.37 -0.75 4.56 4.27 1xi9A1 TYR 13 HB2 -0.06 0.11 -0.31 -0.04 3.06 2.76 1xi9A1 TYR 13 HB3 -0.05 -0.01 -0.01 -0.04 2.98 2.88 1xi9A1 TYR 13 HD2 -0.07 0.06 0.00 -0.04 7.15 7.09 1xi9A1 TYR 13 HE2 -0.09 -0.04 -0.03 -0.04 6.85 6.64 1xi9A1 PRO 21 HA 0.01 0.05 0.23 -0.51 4.44 4.22 1xi9A1 PRO 21 HB2 0.00 0.00 -0.01 -0.04 2.28 2.24 1xi9A1 PRO 21 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1xi9A1 PRO 21 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1xi9A1 PRO 21 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1xi9A1 PRO 21 HD2 0.01 -0.07 0.17 -0.04 3.68 3.75 1xi9A1 PRO 21 HD3 0.01 0.08 0.11 -0.04 3.65 3.81 1xi9A1 ALA 22 H 0.00 0.18 0.13 -0.55 8.40 8.17 1xi9A1 ALA 22 HA -0.00 0.20 0.64 -0.75 4.34 4.43 1xi9A1 ALA 22 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1xi9A1 ARG 23 H 0.00 0.11 0.02 -0.55 8.46 8.04 1xi9A1 ARG 23 HA -0.01 0.12 0.46 -0.75 4.34 4.16 1xi9A1 GLU 24 H 0.00 0.06 -0.43 -0.55 8.60 7.69 1xi9A1 GLU 24 HA 0.00 0.09 0.49 -0.75 4.29 4.11 1xi9A1 GLU 24 HB2 0.02 0.18 0.04 -0.04 2.09 2.28 1xi9A1 GLU 24 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 1xi9A1 LEU 25 H 0.00 0.22 -0.33 -0.55 8.37 7.72 1xi9A1 LEU 25 HA -0.02 0.06 0.54 -0.75 4.35 4.18 1xi9A1 LEU 25 HB2 -0.02 0.08 0.14 -0.04 1.64 1.79 1xi9A1 LEU 25 HB3 -0.08 0.06 -0.05 -0.04 1.64 1.52 1xi9A1 LEU 25 HG 0.04 0.03 0.05 -0.04 1.64 1.73 1xi9A1 LEU 25 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.83 1xi9A1 LEU 25 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1xi9A1 GLU 26 H -0.03 0.35 -0.15 -0.55 8.60 8.22 1xi9A1 GLU 26 HA -0.05 0.30 0.38 -0.75 4.29 4.16 1xi9A1 GLU 26 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1xi9A1 GLU 26 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 1xi9A1 GLU 26 HG2 -0.04 0.13 0.10 -0.04 2.34 2.48 1xi9A1 GLU 26 HG3 -0.03 0.12 0.07 -0.04 2.34 2.46 1xi9A1 LYS 27 H -0.02 0.32 -0.34 -0.55 8.42 7.83 1xi9A1 LYS 27 HA -0.01 0.02 0.49 -0.75 4.32 4.06 1xi9A1 LYS 27 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 1xi9A1 LYS 27 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 1xi9A1 LYS 27 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1xi9A1 LYS 27 HG3 -0.01 0.12 0.05 -0.04 1.46 1.59 1xi9A1 LYS 27 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1xi9A1 LYS 27 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1xi9A1 LYS 27 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 1xi9A1 LYS 27 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1xi9A1 LYS 28 H -0.02 0.33 -0.32 -0.55 8.42 7.86 1xi9A1 LYS 28 HA -0.02 0.04 0.48 -0.75 4.32 4.07 1xi9A1 LYS 28 HB2 -0.03 0.13 0.15 -0.04 1.87 2.07 1xi9A1 LYS 28 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.85 1xi9A1 GLY 29 H -0.03 0.34 -0.90 -0.55 8.43 7.29 1xi9A1 GLY 29 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 1xi9A1 GLY 29 HA3 -0.04 0.04 0.48 -0.51 4.01 3.98 1xi9A1 ILE 30 H -0.08 0.35 -0.30 -0.55 8.25 7.67 1xi9A1 ILE 30 HA -0.17 0.05 0.61 -0.75 4.18 3.91 1xi9A1 ILE 30 HB -0.20 -0.05 -0.04 -0.04 1.89 1.56 1xi9A1 ILE 30 HG12 -0.17 -0.00 -0.05 -0.04 1.49 1.23 1xi9A1 ILE 30 HG13 -0.11 0.03 -0.15 -0.04 1.21 0.95 1xi9A1 ILE 30 HG23 -0.77 0.02 -0.13 -0.04 0.93 0.00 1xi9A1 ILE 30 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.75 1xi9A1 LYS 31 H -0.13 0.15 0.14 -0.55 8.42 8.03 1xi9A1 LYS 31 HA -0.06 0.03 0.54 -0.75 4.32 4.08 1xi9A1 VAL 32 H -0.04 0.12 0.16 -0.55 8.24 7.93 1xi9A1 VAL 32 HA -0.00 0.44 0.99 -0.75 4.13 4.80 1xi9A1 VAL 32 HB -0.03 -0.02 -0.18 -0.04 2.12 1.85 1xi9A1 VAL 32 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.71 1xi9A1 VAL 32 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.82 1xi9A1 ILE 33 H -0.02 0.79 0.36 -0.55 8.25 8.83 1xi9A1 ILE 33 HA 0.03 0.08 0.86 -0.75 4.18 4.38 1xi9A1 ILE 33 HB -0.03 0.05 0.23 -0.04 1.89 2.09 1xi9A1 ILE 33 HG12 0.04 -0.04 -0.00 -0.04 1.49 1.44 1xi9A1 ILE 33 HG13 0.02 0.03 -0.10 -0.04 1.21 1.11 1xi9A1 ILE 33 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 1xi9A1 ILE 33 HD13 0.03 0.03 -0.03 -0.04 0.88 0.87 1xi9A1 ARG 34 H 0.07 0.23 0.14 -0.55 8.46 8.35 1xi9A1 ARG 34 HA -0.00 0.07 0.80 -0.75 4.34 4.46 1xi9A1 ARG 34 HB2 0.09 0.06 0.21 -0.04 1.90 2.22 1xi9A1 ARG 34 HB3 0.08 -0.12 0.07 -0.04 1.80 1.79 1xi9A1 ARG 34 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1xi9A1 ARG 34 HG3 0.01 0.11 -0.13 -0.04 1.67 1.62 1xi9A1 ARG 34 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1xi9A1 ARG 34 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1xi9A1 LEU 35 H -0.02 0.63 0.34 -0.55 8.37 8.78 1xi9A1 LEU 35 HA 0.10 0.18 0.87 -0.75 4.35 4.75 1xi9A1 LEU 35 HB2 0.07 0.11 0.08 -0.04 1.64 1.87 1xi9A1 LEU 35 HB3 0.22 -0.09 0.30 -0.04 1.64 2.04 1xi9A1 LEU 35 HG -0.03 -0.05 -0.22 -0.04 1.64 1.29 1xi9A1 LEU 35 HD13 0.18 0.01 -0.07 -0.04 0.93 1.00 1xi9A1 LEU 35 HD23 0.05 0.09 -0.06 -0.04 0.89 0.93 1xi9A1 ASN 36 H 0.12 0.01 -0.16 -0.55 8.53 7.96 1xi9A1 ASN 36 HA 0.21 0.19 0.56 -0.75 4.76 4.96 1xi9A1 ASN 36 HB2 0.12 -0.02 -0.11 -0.04 2.88 2.83 1xi9A1 ASN 36 HB3 0.10 0.10 -0.38 -0.04 2.79 2.57 1xi9A1 ASN 36 HD21 0.06 -0.02 -0.09 -0.04 7.03 6.94 1xi9A1 ASN 36 HD22 0.07 0.00 -0.11 -0.04 7.74 7.66 1xi9A1 ILE 37 H 0.19 0.16 -0.15 -0.55 8.25 7.89 1xi9A1 ILE 37 HA 0.19 0.19 0.96 -0.75 4.18 4.77 1xi9A1 ILE 37 HB 0.14 0.05 0.06 -0.04 1.89 2.10 1xi9A1 ILE 37 HG12 0.11 0.09 -0.28 -0.04 1.49 1.37 1xi9A1 ILE 37 HG13 0.10 -0.07 -0.14 -0.04 1.21 1.06 1xi9A1 ILE 37 HG23 0.12 -0.02 -0.10 -0.04 0.93 0.88 1xi9A1 ILE 37 HD13 0.06 0.01 -0.05 -0.04 0.88 0.86 1xi9A1 GLY 38 H 0.29 0.19 0.03 -0.55 8.43 8.40 1xi9A1 GLY 38 HA2 0.31 0.16 0.39 -0.51 4.01 4.36 1xi9A1 GLY 38 HA3 0.60 0.00 0.30 -0.51 4.01 4.41 1xi9A1 ASP 39 H 0.14 0.40 -0.63 -0.55 8.40 7.76 1xi9A1 ASP 39 HA 0.06 0.19 0.84 -0.75 4.63 4.97 1xi9A1 ASP 39 HB2 0.09 0.00 -0.12 -0.04 2.71 2.64 1xi9A1 ASP 39 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 1xi9A1 PRO 40 HA -0.13 0.12 0.41 -0.51 4.44 4.33 1xi9A1 PRO 40 HB2 -0.07 0.07 -0.07 -0.04 2.28 2.17 1xi9A1 PRO 40 HB3 -0.73 0.07 0.04 -0.04 2.02 1.36 1xi9A1 PRO 40 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 1xi9A1 PRO 40 HG3 -0.09 0.09 0.08 -0.04 2.03 2.07 1xi9A1 PRO 40 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 1xi9A1 PRO 40 HD3 -0.34 0.20 -0.05 -0.04 3.65 3.42 1xi9A1 VAL 41 H 0.03 0.01 -0.25 -0.55 8.24 7.48 1xi9A1 VAL 41 HA 0.08 0.50 0.57 -0.75 4.13 4.52 1xi9A1 VAL 41 HB -0.00 -0.11 0.01 -0.04 2.12 1.97 1xi9A1 VAL 41 HG13 -0.01 0.03 0.13 -0.04 0.97 1.08 1xi9A1 VAL 41 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 1xi9A1 LYS 42 H -0.01 0.18 -0.37 -0.55 8.42 7.66 1xi9A1 LYS 42 HA -0.17 0.08 0.61 -0.75 4.32 4.09 1xi9A1 LYS 42 HB2 -0.24 0.24 0.10 -0.04 1.87 1.93 1xi9A1 LYS 42 HB3 -0.61 -0.01 0.08 -0.04 1.79 1.21 1xi9A1 LYS 42 HG2 -0.08 -0.08 -0.03 -0.04 1.46 1.24 1xi9A1 LYS 42 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.28 1xi9A1 LYS 42 HD2 -0.18 -0.00 0.04 -0.04 1.69 1.51 1xi9A1 LYS 42 HD3 -0.15 0.06 0.07 -0.04 1.68 1.62 1xi9A1 LYS 42 HE2 -0.05 0.02 0.00 -0.04 2.99 2.91 1xi9A1 LYS 42 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1xi9A1 PHE 43 H 0.16 0.30 -0.58 -0.55 8.34 7.66 1xi9A1 PHE 43 HA 0.01 0.16 0.82 -0.75 4.62 4.86 1xi9A1 PHE 43 HB2 0.21 0.09 0.07 -0.04 3.15 3.47 1xi9A1 PHE 43 HB3 0.07 -0.08 0.11 -0.04 3.06 3.13 1xi9A1 PHE 43 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1xi9A1 PHE 43 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1xi9A1 PHE 43 HZ 0.00 0.14 0.07 -0.04 7.32 7.49 1xi9A1 ASP 44 H 0.07 0.17 0.08 -0.55 8.40 8.17 1xi9A1 ASP 44 HA -0.09 0.23 0.77 -0.75 4.63 4.79 1xi9A1 ASP 44 HB2 -0.20 -0.02 0.20 -0.04 2.71 2.65 1xi9A1 ASP 44 HB3 -0.09 -0.01 0.07 -0.04 2.70 2.62 1xi9A1 PHE 45 H 0.04 0.48 -0.37 -0.55 8.34 7.94 1xi9A1 PHE 45 HA -0.63 0.10 0.81 -0.75 4.62 4.15 1xi9A1 PHE 45 HB2 -0.22 0.03 -0.29 -0.04 3.15 2.63 1xi9A1 PHE 45 HB3 -1.04 -0.01 -0.12 -0.04 3.06 1.86 1xi9A1 PHE 45 HD2 -1.11 0.07 -0.03 -0.04 7.28 6.16 1xi9A1 PHE 45 HE2 -0.17 0.15 0.03 -0.04 7.38 7.36 1xi9A1 PHE 45 HZ -0.06 0.05 -0.05 -0.04 7.32 7.21 1xi9A1 GLN 46 H 0.07 0.23 0.13 -0.55 8.47 8.35 1xi9A1 GLN 46 HA 0.03 0.18 0.81 -0.75 4.36 4.64 1xi9A1 GLN 46 HB2 0.10 -0.08 -0.03 -0.04 2.15 2.09 1xi9A1 GLN 46 HB3 0.06 0.09 0.04 -0.04 2.02 2.18 1xi9A1 GLN 46 HG2 0.02 0.07 -0.39 -0.04 2.40 2.06 1xi9A1 GLN 46 HG3 0.03 -0.06 -0.07 -0.04 2.39 2.25 1xi9A1 GLN 46 HE21 0.01 -0.08 0.08 -0.04 6.97 6.94 1xi9A1 GLN 46 HE22 0.01 0.13 0.06 -0.04 7.69 7.85 1xi9A1 PRO 47 HA 0.00 0.32 0.54 -0.51 4.44 4.79 1xi9A1 PRO 47 HB2 -0.18 -0.06 -0.03 -0.04 2.28 1.96 1xi9A1 PRO 47 HB3 -0.69 0.05 -0.01 -0.04 2.02 1.33 1xi9A1 PRO 47 HG2 0.03 -0.04 0.08 -0.04 2.03 2.06 1xi9A1 PRO 47 HG3 -0.67 -0.06 0.10 -0.04 2.03 1.36 1xi9A1 PRO 47 HD2 -0.01 0.03 0.27 -0.04 3.68 3.93 1xi9A1 PRO 47 HD3 -0.14 0.31 0.29 -0.04 3.65 4.07 1xi9A1 PRO 48 HA 0.02 0.11 0.38 -0.51 4.44 4.44 1xi9A1 PRO 48 HB2 -0.12 -0.12 0.05 -0.04 2.28 2.04 1xi9A1 PRO 48 HB3 -0.22 0.05 0.15 -0.04 2.02 1.95 1xi9A1 PRO 48 HG2 -0.50 -0.07 0.06 -0.04 2.03 1.47 1xi9A1 PRO 48 HG3 -1.38 0.11 0.09 -0.04 2.03 0.81 1xi9A1 PRO 48 HD2 -0.17 0.15 0.24 -0.04 3.68 3.86 1xi9A1 PRO 48 HD3 -0.26 0.23 0.19 -0.04 3.65 3.78 1xi9A1 GLU 49 H 0.09 0.17 0.19 -0.55 8.60 8.51 1xi9A1 GLU 49 HA 0.08 0.13 0.35 -0.75 4.29 4.09 1xi9A1 GLU 49 HB2 0.08 0.07 0.16 -0.04 2.09 2.36 1xi9A1 GLU 49 HB3 0.12 -0.01 0.12 -0.04 1.99 2.18 1xi9A1 GLU 49 HG2 0.06 0.05 0.01 -0.04 2.34 2.42 1xi9A1 GLU 49 HG3 0.08 -0.03 -0.09 -0.04 2.34 2.26 1xi9A1 HIS 50 H 0.33 0.12 -0.07 -0.55 8.41 8.24 1xi9A1 HIS 50 HA 0.07 0.08 0.46 -0.75 4.63 4.47 1xi9A1 HIS 50 HB2 0.06 0.06 0.08 -0.04 3.26 3.43 1xi9A1 HIS 50 HB3 0.06 -0.00 0.09 -0.04 3.20 3.31 1xi9A1 HIS 50 HD2 0.08 0.14 -0.14 -0.04 6.97 7.01 1xi9A1 HIS 50 HE1 0.06 -0.04 0.04 -0.04 7.75 7.76 1xi9A1 MET 51 H -0.32 0.22 -0.47 -0.55 8.47 7.35 1xi9A1 MET 51 HA 0.03 0.12 0.69 -0.75 4.52 4.60 1xi9A1 MET 51 HB2 0.01 0.19 0.03 -0.04 2.15 2.33 1xi9A1 MET 51 HB3 0.38 -0.04 -0.04 -0.04 2.03 2.28 1xi9A1 MET 51 HG2 -0.02 0.14 -0.05 -0.04 2.63 2.67 1xi9A1 MET 51 HG3 -0.54 -0.07 -0.17 -0.04 2.56 1.74 1xi9A1 MET 51 HE3 0.08 0.00 -0.11 -0.04 2.10 2.04 1xi9A1 LYS 52 H 0.17 0.48 -0.04 -0.55 8.42 8.47 1xi9A1 LYS 52 HA 0.29 0.02 0.46 -0.75 4.32 4.34 1xi9A1 LYS 52 HB2 0.13 0.07 0.19 -0.04 1.87 2.22 1xi9A1 LYS 52 HB3 0.12 -0.03 -0.01 -0.04 1.79 1.83 1xi9A1 LYS 52 HG2 0.41 -0.06 0.01 -0.04 1.46 1.78 1xi9A1 LYS 52 HG3 0.21 0.22 -0.12 -0.04 1.46 1.73 1xi9A1 LYS 52 HD2 0.10 -0.05 -0.03 -0.04 1.69 1.67 1xi9A1 LYS 52 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.71 1xi9A1 LYS 52 HE2 0.16 -0.06 0.02 -0.04 2.99 3.07 1xi9A1 LYS 52 HE3 0.10 0.34 0.00 -0.04 2.99 3.39 1xi9A1 GLU 53 H 0.09 0.72 0.03 -0.55 8.60 8.90 1xi9A1 GLU 53 HA 0.05 0.01 0.41 -0.75 4.29 4.01 1xi9A1 GLU 53 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 1xi9A1 GLU 53 HB3 0.09 0.04 0.07 -0.04 1.99 2.15 1xi9A1 GLU 53 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.33 1xi9A1 GLU 53 HG3 0.05 0.01 -0.16 -0.04 2.34 2.20 1xi9A1 ALA 54 H 0.08 0.32 -0.48 -0.55 8.40 7.76 1xi9A1 ALA 54 HA 0.04 0.02 0.37 -0.75 4.34 4.01 1xi9A1 ALA 54 HB3 0.07 0.05 0.01 -0.04 1.41 1.51 1xi9A1 TYR 55 H 0.08 0.50 -0.23 -0.55 8.29 8.09 1xi9A1 TYR 55 HA -0.18 0.03 0.39 -0.75 4.56 4.04 1xi9A1 TYR 55 HB2 -0.48 0.13 0.16 -0.04 3.06 2.83 1xi9A1 TYR 55 HB3 -0.30 0.07 0.14 -0.04 2.98 2.85 1xi9A1 TYR 55 HD2 -1.51 0.01 -0.11 -0.04 7.15 5.50 1xi9A1 TYR 55 HE2 -0.97 0.00 -0.03 -0.04 6.85 5.81 1xi9A1 CYS 56 H 0.04 0.61 0.01 -0.55 8.50 8.61 1xi9A1 CYS 56 HA -0.02 0.00 0.42 -0.75 4.58 4.22 1xi9A1 CYS 56 HB2 0.00 0.10 0.12 -0.04 2.97 3.15 1xi9A1 CYS 56 HB3 -0.02 -0.04 0.01 -0.04 2.97 2.88 1xi9A1 LYS 57 H 0.00 0.55 -0.26 -0.55 8.42 8.15 1xi9A1 LYS 57 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 1xi9A1 LYS 57 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1xi9A1 LYS 57 HB3 -0.02 0.06 0.12 -0.04 1.79 1.92 1xi9A1 LYS 57 HG2 -0.06 0.00 -0.24 -0.04 1.46 1.13 1xi9A1 LYS 57 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1xi9A1 LYS 57 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1xi9A1 LYS 57 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1xi9A1 LYS 57 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1xi9A1 LYS 57 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1xi9A1 ALA 58 H -0.10 0.59 -0.13 -0.55 8.40 8.21 1xi9A1 ALA 58 HA -0.34 -0.00 0.46 -0.75 4.34 3.71 1xi9A1 ALA 58 HB3 -0.32 0.03 0.19 -0.04 1.41 1.27 1xi9A1 ILE 59 H -0.04 0.42 -0.20 -0.55 8.25 7.88 1xi9A1 ILE 59 HA -0.07 0.01 0.36 -0.75 4.18 3.72 1xi9A1 ILE 59 HB -0.03 0.15 0.20 -0.04 1.89 2.16 1xi9A1 ILE 59 HG12 0.01 -0.03 0.01 -0.04 1.49 1.43 1xi9A1 ILE 59 HG13 0.07 0.12 0.07 -0.04 1.21 1.43 1xi9A1 ILE 59 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.74 1xi9A1 ILE 59 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1xi9A1 LYS 60 H -0.05 0.54 0.05 -0.55 8.42 8.41 1xi9A1 LYS 60 HA -0.05 0.01 0.38 -0.75 4.32 3.91 1xi9A1 GLU 61 H -0.07 0.54 -0.29 -0.55 8.60 8.24 1xi9A1 GLU 61 HA -0.09 0.07 0.56 -0.75 4.29 4.08 1xi9A1 GLU 61 HB2 -0.03 0.23 0.14 -0.04 2.09 2.39 1xi9A1 GLU 61 HB3 -0.07 -0.08 0.15 -0.04 1.99 1.95 1xi9A1 GLU 61 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 1xi9A1 GLU 61 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 1xi9A1 GLY 62 H -0.14 0.55 -0.58 -0.55 8.43 7.71 1xi9A1 GLY 62 HA2 -0.13 0.03 0.29 -0.51 4.01 3.69 1xi9A1 GLY 62 HA3 -0.18 0.04 0.42 -0.51 4.01 3.79 1xi9A1 HIS 63 H -0.23 0.70 -0.02 -0.55 8.41 8.32 1xi9A1 HIS 63 HA -0.60 0.06 0.53 -0.75 4.63 3.86 1xi9A1 HIS 63 HB2 -0.45 0.01 0.12 -0.04 3.26 2.90 1xi9A1 HIS 63 HB3 -0.25 -0.09 0.08 -0.04 3.20 2.89 1xi9A1 HIS 63 HD2 -0.49 0.04 0.04 -0.04 6.97 6.53 1xi9A1 HIS 63 HE1 0.11 -0.03 -0.02 -0.04 7.75 7.76 1xi9A1 ASN 64 H -0.38 0.51 0.01 -0.55 8.53 8.12 1xi9A1 ASN 64 HA -0.18 0.12 0.78 -0.75 4.76 4.73 1xi9A1 ASN 64 HB2 -0.10 0.05 -0.02 -0.04 2.88 2.77 1xi9A1 ASN 64 HB3 -0.09 -0.02 0.13 -0.04 2.79 2.76 1xi9A1 ASN 64 HD21 -0.09 0.31 0.02 -0.04 7.03 7.23 1xi9A1 ASN 64 HD22 -0.09 0.03 -0.08 -0.04 7.74 7.55 1xi9A1 TYR 65 H -0.90 0.05 -0.05 -0.55 8.29 6.84 1xi9A1 TYR 65 HA -0.13 0.14 0.66 -0.75 4.56 4.48 1xi9A1 TYR 65 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1xi9A1 TYR 65 HB3 -0.03 0.01 0.08 -0.04 2.98 2.99 1xi9A1 TYR 65 HD2 0.03 0.13 -0.27 -0.04 7.15 7.01 1xi9A1 TYR 65 HE2 0.06 0.00 -0.05 -0.04 6.85 6.82 1xi9A1 TYR 66 H 0.08 0.10 0.13 -0.55 8.29 8.05 1xi9A1 TYR 66 HA 0.09 0.09 0.54 -0.75 4.56 4.52 1xi9A1 TYR 66 HB2 0.08 -0.07 0.09 -0.04 3.06 3.12 1xi9A1 TYR 66 HB3 0.06 0.18 -0.05 -0.04 2.98 3.13 1xi9A1 TYR 66 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 1xi9A1 TYR 66 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84 1xi9A1 GLY 67 H 0.21 0.18 0.08 -0.55 8.43 8.35 1xi9A1 GLY 67 HA2 0.23 0.12 0.74 -0.51 4.01 4.60 1xi9A1 GLY 67 HA3 0.16 -0.03 0.29 -0.51 4.01 3.92 1xi9A1 ASP 68 H 0.07 0.03 0.06 -0.55 8.40 8.01 1xi9A1 ASP 68 HA 0.03 0.08 0.47 -0.75 4.63 4.46 1xi9A1 ASP 68 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1xi9A1 ASP 68 HB3 0.02 -0.03 -0.12 -0.04 2.70 2.54 1xi9A1 SER 69 H 0.01 0.12 0.20 -0.55 8.46 8.25 1xi9A1 SER 69 HA 0.01 0.24 0.62 -0.75 4.49 4.60 1xi9A1 SER 69 HB2 -0.00 0.07 -0.17 -0.04 3.95 3.81 1xi9A1 SER 69 HB3 -0.02 0.19 0.21 -0.04 3.93 4.28 1xi9A1 GLU 70 H 0.01 -0.04 -0.29 -0.55 8.60 7.73 1xi9A1 GLU 70 HA 0.03 0.16 0.63 -0.75 4.29 4.35 1xi9A1 GLU 70 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 1xi9A1 GLU 70 HB3 0.02 0.09 0.06 -0.04 1.99 2.13 1xi9A1 GLU 70 HG2 0.04 0.07 0.03 -0.04 2.34 2.43 1xi9A1 GLU 70 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.23 1xi9A1 GLY 71 H 0.01 0.25 -0.47 -0.55 8.43 7.67 1xi9A1 GLY 71 HA2 -0.00 0.06 0.30 -0.51 4.01 3.85 1xi9A1 GLY 71 HA3 -0.01 0.08 0.73 -0.51 4.01 4.30 1xi9A1 LEU 72 H -0.05 0.15 0.12 -0.55 8.37 8.04 1xi9A1 LEU 72 HA -0.03 0.11 0.48 -0.75 4.35 4.15 1xi9A1 LEU 72 HB2 -0.18 0.01 0.18 -0.04 1.64 1.60 1xi9A1 LEU 72 HB3 -0.20 -0.18 0.04 -0.04 1.64 1.26 1xi9A1 LEU 72 HG -0.05 0.04 0.09 -0.04 1.64 1.67 1xi9A1 LEU 72 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 1xi9A1 LEU 72 HD23 -0.52 0.01 -0.01 -0.04 0.89 0.33 1xi9A1 PRO 73 HA -0.04 0.14 0.49 -0.51 4.44 4.52 1xi9A1 PRO 73 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1xi9A1 PRO 73 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1xi9A1 PRO 73 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 1xi9A1 PRO 73 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1xi9A1 PRO 73 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 1xi9A1 PRO 73 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 1xi9A1 GLU 74 H -0.10 0.12 -0.17 -0.55 8.60 7.91 1xi9A1 GLU 74 HA -0.07 0.12 0.46 -0.75 4.29 4.04 1xi9A1 GLU 74 HB2 -0.21 -0.05 0.03 -0.04 2.09 1.82 1xi9A1 GLU 74 HB3 -0.15 0.05 -0.10 -0.04 1.99 1.75 1xi9A1 GLU 74 HG2 -0.05 0.03 0.02 -0.04 2.34 2.31 1xi9A1 GLU 74 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1xi9A1 LEU 75 H -0.17 0.13 -0.25 -0.55 8.37 7.54 1xi9A1 LEU 75 HA -0.16 0.07 0.50 -0.75 4.35 4.01 1xi9A1 LEU 75 HB2 -0.22 0.01 0.07 -0.04 1.64 1.46 1xi9A1 LEU 75 HB3 -0.14 0.10 0.08 -0.04 1.64 1.63 1xi9A1 LEU 75 HG -0.15 0.03 -0.26 -0.04 1.64 1.23 1xi9A1 LEU 75 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 1xi9A1 LEU 75 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.76 1xi9A1 ARG 76 H -0.10 0.54 -0.14 -0.55 8.46 8.21 1xi9A1 ARG 76 HA -0.12 0.02 0.36 -0.75 4.34 3.84 1xi9A1 ARG 76 HB2 -0.05 0.02 0.09 -0.04 1.90 1.91 1xi9A1 ARG 76 HB3 -0.05 0.08 0.08 -0.04 1.80 1.88 1xi9A1 ARG 76 HG2 -0.05 -0.13 -0.12 -0.04 1.67 1.33 1xi9A1 ARG 76 HG3 -0.05 0.17 -0.27 -0.04 1.67 1.48 1xi9A1 ARG 76 HD2 0.01 0.25 -0.04 -0.04 3.22 3.40 1xi9A1 ARG 76 HD3 -0.00 0.04 -0.29 -0.04 3.22 2.93 1xi9A1 LYS 77 H -0.08 0.45 -0.25 -0.55 8.42 7.99 1xi9A1 LYS 77 HA -0.07 0.02 0.52 -0.75 4.32 4.04 1xi9A1 LYS 77 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 1xi9A1 LYS 77 HB3 -0.06 0.11 0.15 -0.04 1.79 1.95 1xi9A1 LYS 77 HG2 -0.04 0.01 -0.18 -0.04 1.46 1.21 1xi9A1 LYS 77 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 1xi9A1 LYS 77 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 1xi9A1 LYS 77 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1xi9A1 LYS 77 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xi9A1 LYS 77 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xi9A1 ALA 78 H -0.10 0.43 -0.19 -0.55 8.40 7.98 1xi9A1 ALA 78 HA -0.07 0.04 0.42 -0.75 4.34 3.98 1xi9A1 ALA 78 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1xi9A1 ILE 79 H -0.19 0.55 -0.24 -0.55 8.25 7.83 1xi9A1 ILE 79 HA -0.29 0.01 0.40 -0.75 4.18 3.55 1xi9A1 ILE 79 HB -0.29 0.15 0.06 -0.04 1.89 1.77 1xi9A1 ILE 79 HG12 -1.16 -0.08 -0.14 -0.04 1.49 0.08 1xi9A1 ILE 79 HG13 -0.38 0.04 -0.09 -0.04 1.21 0.75 1xi9A1 ILE 79 HG23 -0.51 -0.01 -0.28 -0.04 0.93 0.10 1xi9A1 ILE 79 HD13 -0.33 -0.02 -0.25 -0.04 0.88 0.25 1xi9A1 VAL 80 H -0.16 0.51 -0.18 -0.55 8.24 7.86 1xi9A1 VAL 80 HA -0.21 -0.02 0.24 -0.75 4.13 3.39 1xi9A1 VAL 80 HB -0.09 0.14 0.13 -0.04 2.12 2.26 1xi9A1 VAL 80 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 1xi9A1 VAL 80 HG23 -0.10 0.00 -0.33 -0.04 0.95 0.48 1xi9A1 GLU 81 H -0.09 0.40 -0.35 -0.55 8.60 8.02 1xi9A1 GLU 81 HA -0.05 0.05 0.43 -0.75 4.29 3.97 1xi9A1 GLU 81 HB2 -0.04 0.10 0.10 -0.04 2.09 2.21 1xi9A1 GLU 81 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1xi9A1 GLU 81 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1xi9A1 GLU 81 HG3 -0.05 0.04 0.02 -0.04 2.34 2.32 1xi9A1 ARG 82 H -0.07 0.49 -0.13 -0.55 8.46 8.21 1xi9A1 ARG 82 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1xi9A1 ARG 82 HB2 -0.00 0.13 0.12 -0.04 1.90 2.11 1xi9A1 ARG 82 HB3 -0.04 0.02 0.13 -0.04 1.80 1.87 1xi9A1 ARG 82 HG2 0.07 -0.01 0.08 -0.04 1.67 1.78 1xi9A1 ARG 82 HG3 0.12 0.02 0.03 -0.04 1.67 1.79 1xi9A1 ARG 82 HD2 0.14 -0.04 -0.16 -0.04 3.22 3.12 1xi9A1 ARG 82 HD3 0.09 -0.04 -0.52 -0.04 3.22 2.71 1xi9A1 GLU 83 H -0.10 0.65 -0.22 -0.55 8.60 8.39 1xi9A1 GLU 83 HA 0.03 -0.01 0.49 -0.75 4.29 4.04 1xi9A1 GLU 83 HB2 -0.29 0.13 -0.08 -0.04 2.09 1.80 1xi9A1 GLU 83 HB3 -0.14 -0.09 -0.06 -0.04 1.99 1.65 1xi9A1 GLU 83 HG2 -0.13 0.21 -0.07 -0.04 2.34 2.31 1xi9A1 GLU 83 HG3 -0.52 -0.05 -0.20 -0.04 2.34 1.54 1xi9A1 LYS 84 H -0.06 0.39 -0.28 -0.55 8.42 7.92 1xi9A1 LYS 84 HA -0.02 0.11 0.52 -0.75 4.32 4.17 1xi9A1 ARG 85 H -0.01 0.59 -0.04 -0.55 8.46 8.45 1xi9A1 ARG 85 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 1xi9A1 ARG 85 HB2 0.01 0.11 0.21 -0.04 1.90 2.20 1xi9A1 ARG 85 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1xi9A1 ARG 85 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1xi9A1 ARG 85 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1xi9A1 ARG 85 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 1xi9A1 ARG 85 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.13 1xi9A1 LYS 86 H 0.03 0.43 -0.12 -0.55 8.42 8.21 1xi9A1 LYS 86 HA 0.04 0.11 0.52 -0.75 4.32 4.23 1xi9A1 LYS 86 HB2 0.05 0.03 0.09 -0.04 1.87 2.00 1xi9A1 LYS 86 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1xi9A1 LYS 86 HG2 0.07 0.03 -0.05 -0.04 1.46 1.47 1xi9A1 LYS 86 HG3 0.05 -0.01 0.03 -0.04 1.46 1.48 1xi9A1 LYS 86 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 1xi9A1 LYS 86 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.62 1xi9A1 LYS 86 HE2 0.13 -0.08 -0.10 -0.04 2.99 2.90 1xi9A1 LYS 86 HE3 0.20 0.01 -0.11 -0.04 2.99 3.04 1xi9A1 ASN 87 H 0.04 0.45 -0.09 -0.55 8.53 8.38 1xi9A1 ASN 87 HA 0.05 0.15 0.73 -0.75 4.76 4.93 1xi9A1 ASN 87 HB2 0.09 0.19 0.10 -0.04 2.88 3.22 1xi9A1 ASN 87 HB3 0.10 -0.11 0.08 -0.04 2.79 2.81 1xi9A1 ASN 87 HD21 0.18 -0.03 -0.07 -0.04 7.03 7.07 1xi9A1 ASN 87 HD22 0.20 0.02 -0.03 -0.04 7.74 7.89 1xi9A1 GLY 88 H 0.02 0.46 -0.10 -0.55 8.43 8.27 1xi9A1 GLY 88 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 1xi9A1 GLY 88 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 1xi9A1 VAL 89 H 0.02 0.04 -0.60 -0.55 8.24 7.16 1xi9A1 VAL 89 HA 0.03 0.15 0.47 -0.75 4.13 4.02 1xi9A1 VAL 89 HB 0.06 -0.01 -0.15 -0.04 2.12 1.98 1xi9A1 VAL 89 HG13 0.10 0.05 -0.26 -0.04 0.97 0.81 1xi9A1 VAL 89 HG23 -0.02 -0.00 -0.28 -0.04 0.95 0.61 1xi9A1 ASP 90 H 0.02 0.20 0.10 -0.55 8.40 8.17 1xi9A1 ASP 90 HA -0.02 0.15 0.84 -0.75 4.63 4.85 1xi9A1 ASP 90 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 1xi9A1 ASP 90 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.66 1xi9A1 ILE 91 H -0.05 0.34 0.07 -0.55 8.25 8.06 1xi9A1 ILE 91 HA 0.01 0.13 0.72 -0.75 4.18 4.29 1xi9A1 ILE 91 HB -0.03 0.01 0.02 -0.04 1.89 1.85 1xi9A1 ILE 91 HG12 -0.20 0.03 -0.26 -0.04 1.49 1.02 1xi9A1 ILE 91 HG13 -0.15 -0.01 -0.17 -0.04 1.21 0.84 1xi9A1 ILE 91 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.70 1xi9A1 ILE 91 HD13 -0.60 -0.00 -0.24 -0.04 0.88 -0.01 1xi9A1 THR 92 H 0.01 0.14 0.16 -0.55 8.28 8.04 1xi9A1 THR 92 HA -0.02 0.27 0.84 -0.75 4.39 4.72 1xi9A1 THR 92 HB -0.01 0.05 0.13 -0.04 4.32 4.46 1xi9A1 THR 92 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 1xi9A1 PRO 93 HA -0.03 0.14 0.37 -0.51 4.44 4.41 1xi9A1 PRO 93 HB2 -0.01 0.03 0.01 -0.04 2.28 2.26 1xi9A1 PRO 93 HB3 -0.03 0.01 -0.01 -0.04 2.02 1.96 1xi9A1 PRO 93 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1xi9A1 PRO 93 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1xi9A1 PRO 93 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 1xi9A1 PRO 93 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 1xi9A1 ASP 94 H 0.01 0.05 -0.37 -0.55 8.40 7.55 1xi9A1 ASP 94 HA 0.03 0.19 0.49 -0.75 4.63 4.60 1xi9A1 ASP 94 HB2 0.02 -0.02 -0.00 -0.04 2.71 2.67 1xi9A1 ASP 94 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1xi9A1 ASP 95 H 0.06 0.47 -0.35 -0.55 8.40 8.04 1xi9A1 ASP 95 HA 0.25 0.15 0.76 -0.75 4.63 5.04 1xi9A1 ASP 95 HB2 0.09 0.11 0.13 -0.04 2.71 3.00 1xi9A1 ASP 95 HB3 0.25 -0.01 0.27 -0.04 2.70 3.17 1xi9A1 VAL 96 H 0.10 0.38 -0.27 -0.55 8.24 7.91 1xi9A1 VAL 96 HA 0.13 0.16 0.92 -0.75 4.13 4.58 1xi9A1 VAL 96 HB -0.00 0.16 0.17 -0.04 2.12 2.40 1xi9A1 VAL 96 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.72 1xi9A1 VAL 96 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.67 1xi9A1 ARG 97 H 0.08 0.70 0.33 -0.55 8.46 9.01 1xi9A1 ARG 97 HA 0.06 0.36 0.92 -0.75 4.34 4.92 1xi9A1 ARG 97 HB2 0.07 -0.13 0.03 -0.04 1.90 1.84 1xi9A1 ARG 97 HB3 0.07 0.09 -0.04 -0.04 1.80 1.88 1xi9A1 ARG 97 HG2 0.29 -0.05 -0.40 -0.04 1.67 1.47 1xi9A1 ARG 97 HG3 0.18 -0.03 -0.13 -0.04 1.67 1.65 1xi9A1 ARG 97 HD2 0.07 -0.02 0.12 -0.04 3.22 3.34 1xi9A1 ARG 97 HD3 0.09 0.39 0.19 -0.04 3.22 3.84 1xi9A1 VAL 98 H 0.03 0.62 0.19 -0.55 8.24 8.53 1xi9A1 VAL 98 HA 0.09 0.07 0.92 -0.75 4.13 4.45 1xi9A1 VAL 98 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1xi9A1 VAL 98 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1xi9A1 VAL 98 HG23 -0.03 0.01 0.01 -0.04 0.95 0.89 1xi9A1 THR 99 H 0.05 0.45 0.17 -0.55 8.28 8.40 1xi9A1 THR 99 HA 0.02 0.29 0.74 -0.75 4.39 4.69 1xi9A1 THR 99 HB -0.01 -0.06 -0.18 -0.04 4.32 4.03 1xi9A1 THR 99 HG23 -0.00 0.05 -0.37 -0.04 1.22 0.86 1xi9A1 ALA 100 H 0.01 0.24 0.03 -0.55 8.40 8.14 1xi9A1 ALA 100 HA 0.03 0.33 0.80 -0.75 4.34 4.74 1xi9A1 ALA 100 HB3 0.02 0.02 0.20 -0.04 1.41 1.61 1xi9A1 ALA 101 H 0.02 0.25 -0.28 -0.55 8.40 7.84 1xi9A1 ALA 101 HA -0.02 0.05 -0.27 -0.75 4.34 3.35 1xi9A1 ALA 101 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1xi9A1 VAL 102 H -0.06 0.13 0.05 -0.55 8.24 7.81 1xi9A1 VAL 102 HA -0.11 0.15 0.44 -0.75 4.13 3.86 1xi9A1 VAL 102 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1xi9A1 VAL 102 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 1xi9A1 VAL 102 HG23 -0.17 0.00 -0.11 -0.04 0.95 0.63 1xi9A1 THR 103 H -0.01 0.04 -0.14 -0.55 8.28 7.61 1xi9A1 THR 103 HA -0.02 0.07 0.35 -0.75 4.39 4.04 1xi9A1 THR 103 HB -0.00 0.06 0.07 -0.04 4.32 4.41 1xi9A1 THR 103 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1xi9A1 GLU 104 H -0.02 0.34 -0.36 -0.55 8.60 8.02 1xi9A1 GLU 104 HA -0.01 0.10 0.40 -0.75 4.29 4.02 1xi9A1 GLU 104 HB2 0.00 0.15 0.07 -0.04 2.09 2.27 1xi9A1 GLU 104 HB3 -0.01 -0.11 -0.13 -0.04 1.99 1.70 1xi9A1 GLU 104 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.21 1xi9A1 GLU 104 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 1xi9A1 ALA 105 H -0.06 0.24 -0.40 -0.55 8.40 7.63 1xi9A1 ALA 105 HA -0.08 0.08 0.33 -0.75 4.34 3.92 1xi9A1 ALA 105 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 1xi9A1 LEU 106 H -0.15 0.65 -0.16 -0.55 8.37 8.17 1xi9A1 LEU 106 HA -0.52 -0.00 0.39 -0.75 4.35 3.46 1xi9A1 LEU 106 HB2 -0.13 0.18 0.10 -0.04 1.64 1.74 1xi9A1 LEU 106 HB3 -0.21 -0.00 -0.09 -0.04 1.64 1.29 1xi9A1 LEU 106 HG -0.24 0.02 -0.04 -0.04 1.64 1.34 1xi9A1 LEU 106 HD13 -0.19 -0.04 -0.15 -0.04 0.93 0.51 1xi9A1 LEU 106 HD23 -0.65 -0.00 -0.08 -0.04 0.89 0.12 1xi9A1 GLN 107 H -0.03 0.42 -0.20 -0.55 8.47 8.12 1xi9A1 GLN 107 HA 0.27 0.02 0.38 -0.75 4.36 4.28 1xi9A1 GLN 107 HB2 0.04 0.09 0.12 -0.04 2.15 2.36 1xi9A1 GLN 107 HB3 0.16 0.01 -0.03 -0.04 2.02 2.12 1xi9A1 GLN 107 HG2 0.10 -0.01 -0.02 -0.04 2.40 2.42 1xi9A1 GLN 107 HG3 0.03 0.18 0.03 -0.04 2.39 2.59 1xi9A1 GLN 107 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.81 1xi9A1 GLN 107 HE22 -0.06 0.00 -0.06 -0.04 7.69 7.53 1xi9A1 LEU 108 H -0.03 0.61 -0.16 -0.55 8.37 8.24 1xi9A1 LEU 108 HA -0.03 0.05 0.39 -0.75 4.35 4.01 1xi9A1 LEU 108 HB2 -0.04 0.04 0.09 -0.04 1.64 1.69 1xi9A1 LEU 108 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1xi9A1 LEU 108 HG -0.00 0.09 -0.04 -0.04 1.64 1.65 1xi9A1 LEU 108 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1xi9A1 LEU 108 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1xi9A1 ILE 109 H -0.16 0.58 -0.15 -0.55 8.25 7.97 1xi9A1 ILE 109 HA -0.06 0.05 0.33 -0.75 4.18 3.74 1xi9A1 ILE 109 HB -0.46 0.00 0.07 -0.04 1.89 1.46 1xi9A1 ILE 109 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.28 1xi9A1 ILE 109 HG13 -0.12 0.08 -0.02 -0.04 1.21 1.10 1xi9A1 ILE 109 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.53 1xi9A1 ILE 109 HD13 -0.21 -0.04 -0.20 -0.04 0.88 0.39 1xi9A1 PHE 110 H -0.25 0.64 -0.04 -0.55 8.34 8.15 1xi9A1 PHE 110 HA -0.04 0.03 0.39 -0.75 4.62 4.23 1xi9A1 PHE 110 HB2 0.12 0.07 0.03 -0.04 3.15 3.33 1xi9A1 PHE 110 HB3 0.15 0.04 -0.10 -0.04 3.06 3.11 1xi9A1 PHE 110 HD2 0.04 0.02 -0.17 -0.04 7.28 7.12 1xi9A1 PHE 110 HE2 -0.12 -0.05 -0.10 -0.04 7.38 7.06 1xi9A1 PHE 110 HZ 0.05 -0.07 -0.09 -0.04 7.32 7.17 1xi9A1 GLY 111 H -0.31 0.50 -0.13 -0.55 8.43 7.96 1xi9A1 GLY 111 HA2 -1.13 0.02 0.42 -0.51 4.01 2.81 1xi9A1 GLY 111 HA3 -0.46 0.07 0.27 -0.51 4.01 3.38 1xi9A1 ALA 112 H -0.11 0.38 -0.43 -0.55 8.40 7.69 1xi9A1 ALA 112 HA -0.06 0.06 0.53 -0.75 4.34 4.12 1xi9A1 ALA 112 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 1xi9A1 LEU 113 H -0.03 0.26 -0.30 -0.55 8.37 7.76 1xi9A1 LEU 113 HA 0.02 0.08 0.74 -0.75 4.35 4.44 1xi9A1 LEU 113 HB2 0.06 0.08 0.03 -0.04 1.64 1.77 1xi9A1 LEU 113 HB3 0.13 -0.02 0.04 -0.04 1.64 1.75 1xi9A1 LEU 113 HG 0.08 -0.01 -0.09 -0.04 1.64 1.57 1xi9A1 LEU 113 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 1xi9A1 LEU 113 HD23 0.14 -0.02 -0.17 -0.04 0.89 0.80 1xi9A1 LEU 114 H -0.02 0.54 0.05 -0.55 8.37 8.39 1xi9A1 LEU 114 HA 0.03 0.05 0.53 -0.75 4.35 4.21 1xi9A1 LEU 114 HB2 0.05 0.07 0.09 -0.04 1.64 1.80 1xi9A1 LEU 114 HB3 0.05 0.09 -0.13 -0.04 1.64 1.61 1xi9A1 LEU 114 HG 0.13 -0.07 -0.05 -0.04 1.64 1.61 1xi9A1 LEU 114 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1xi9A1 LEU 114 HD23 0.03 0.00 -0.23 -0.04 0.89 0.65 1xi9A1 ASP 115 H 0.02 0.12 0.21 -0.55 8.40 8.20 1xi9A1 ASP 115 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1xi9A1 ASP 115 HB2 0.01 -0.03 0.09 -0.04 2.71 2.73 1xi9A1 ASP 115 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1xi9A1 PRO 116 HA 0.00 0.14 0.40 -0.51 4.44 4.48 1xi9A1 PRO 116 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.30 1xi9A1 PRO 116 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1xi9A1 PRO 116 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 1xi9A1 PRO 116 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1xi9A1 PRO 116 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1xi9A1 PRO 116 HD3 0.01 0.19 0.20 -0.04 3.65 4.00 1xi9A1 GLY 117 H 0.00 0.81 0.28 -0.55 8.43 8.97 1xi9A1 GLY 117 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 1xi9A1 GLY 117 HA3 0.00 0.02 0.52 -0.51 4.01 4.05 1xi9A1 ASP 118 H 0.01 0.53 -0.29 -0.55 8.40 8.10 1xi9A1 ASP 118 HA 0.01 0.11 0.65 -0.75 4.63 4.65 1xi9A1 ASP 118 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1xi9A1 ASP 118 HB3 0.02 0.03 0.10 -0.04 2.70 2.82 1xi9A1 GLU 119 H 0.02 0.69 0.24 -0.55 8.60 9.00 1xi9A1 GLU 119 HA 0.00 0.30 1.01 -0.75 4.29 4.85 1xi9A1 GLU 119 HB2 0.01 -0.12 -0.21 -0.04 2.09 1.74 1xi9A1 GLU 119 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 1xi9A1 GLU 119 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 1xi9A1 GLU 119 HG3 0.01 0.13 -0.27 -0.04 2.34 2.17 1xi9A1 ILE 120 H 0.00 0.60 0.30 -0.55 8.25 8.60 1xi9A1 ILE 120 HA 0.07 0.14 0.82 -0.75 4.18 4.45 1xi9A1 ILE 120 HB -0.06 -0.04 0.01 -0.04 1.89 1.76 1xi9A1 ILE 120 HG12 0.00 0.03 -0.59 -0.04 1.49 0.89 1xi9A1 ILE 120 HG13 -0.17 -0.02 -0.18 -0.04 1.21 0.81 1xi9A1 ILE 120 HG23 0.18 -0.02 -0.25 -0.04 0.93 0.80 1xi9A1 ILE 120 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 1xi9A1 LEU 121 H 0.09 0.56 0.31 -0.55 8.37 8.78 1xi9A1 LEU 121 HA 0.12 0.32 0.96 -0.75 4.35 5.00 1xi9A1 LEU 121 HB2 0.12 -0.02 0.29 -0.04 1.64 1.99 1xi9A1 LEU 121 HB3 0.36 -0.02 0.03 -0.04 1.64 1.97 1xi9A1 LEU 121 HG 0.04 -0.04 -0.06 -0.04 1.64 1.54 1xi9A1 LEU 121 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 1xi9A1 LEU 121 HD23 0.12 0.02 -0.16 -0.04 0.89 0.83 1xi9A1 VAL 122 H 0.03 0.71 0.33 -0.55 8.24 8.76 1xi9A1 VAL 122 HA 0.01 0.16 0.85 -0.75 4.13 4.40 1xi9A1 VAL 122 HB -0.11 -0.01 0.04 -0.04 2.12 2.00 1xi9A1 VAL 122 HG13 0.17 -0.01 -0.26 -0.04 0.97 0.83 1xi9A1 VAL 122 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1xi9A1 PRO 123 HA -1.42 0.12 0.51 -0.51 4.44 3.14 1xi9A1 PRO 123 HB2 -0.23 0.16 -0.11 -0.04 2.28 2.06 1xi9A1 PRO 123 HB3 -0.20 -0.01 0.06 -0.04 2.02 1.82 1xi9A1 PRO 123 HG2 -0.25 0.01 0.09 -0.04 2.03 1.84 1xi9A1 PRO 123 HG3 -0.14 -0.08 0.09 -0.04 2.03 1.85 1xi9A1 PRO 123 HD2 -0.26 0.00 0.19 -0.04 3.68 3.56 1xi9A1 PRO 123 HD3 -0.11 0.30 0.11 -0.04 3.65 3.91 1xi9A1 GLY 124 H -0.36 0.46 0.14 -0.55 8.43 8.11 1xi9A1 GLY 124 HA2 -0.06 -0.01 0.42 -0.51 4.01 3.85 1xi9A1 GLY 124 HA3 0.04 -0.06 0.19 -0.51 4.01 3.66 1xi9A1 PRO 125 HA -0.01 0.07 0.33 -0.51 4.44 4.32 1xi9A1 PRO 125 HB2 -0.79 -0.03 -0.11 -0.04 2.28 1.31 1xi9A1 PRO 125 HB3 -0.38 0.10 0.02 -0.04 2.02 1.72 1xi9A1 PRO 125 HG2 -1.49 0.01 -0.06 -0.04 2.03 0.45 1xi9A1 PRO 125 HG3 -0.31 0.14 -0.30 -0.04 2.03 1.52 1xi9A1 PRO 125 HD2 -0.44 0.01 0.06 -0.04 3.68 3.27 1xi9A1 PRO 125 HD3 0.09 0.17 0.31 -0.04 3.65 4.18 1xi9A1 SER 126 H 0.02 0.40 0.13 -0.55 8.46 8.47 1xi9A1 SER 126 HA -0.12 0.25 0.68 -0.75 4.49 4.55 1xi9A1 SER 126 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.76 1xi9A1 SER 126 HB3 -0.06 0.28 -0.01 -0.04 3.93 4.11 1xi9A1 TYR 127 H 0.01 0.15 0.15 -0.55 8.29 8.05 1xi9A1 TYR 127 HA 0.13 0.20 0.77 -0.75 4.56 4.91 1xi9A1 TYR 127 HB2 -0.11 0.23 0.07 -0.04 3.06 3.21 1xi9A1 TYR 127 HB3 -0.10 -0.07 0.18 -0.04 2.98 2.95 1xi9A1 TYR 127 HD2 0.25 0.03 -0.01 -0.04 7.15 7.38 1xi9A1 TYR 127 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 1xi9A1 PRO 128 HA -0.08 0.03 0.27 -0.51 4.44 4.15 1xi9A1 PRO 128 HB2 -0.18 0.02 0.04 -0.04 2.28 2.11 1xi9A1 PRO 128 HB3 -0.22 0.03 0.05 -0.04 2.02 1.84 1xi9A1 PRO 128 HG2 -0.53 0.00 0.03 -0.04 2.03 1.49 1xi9A1 PRO 128 HG3 -0.42 0.23 0.05 -0.04 2.03 1.84 1xi9A1 PRO 128 HD2 -0.14 0.05 0.14 -0.04 3.68 3.68 1xi9A1 PRO 128 HD3 0.22 0.31 0.22 -0.04 3.65 4.36 1xi9A1 PRO 129 HA -0.04 0.10 0.50 -0.51 4.44 4.48 1xi9A1 PRO 129 HB2 -0.06 -0.01 -0.04 -0.04 2.28 2.13 1xi9A1 PRO 129 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 1xi9A1 PRO 129 HG2 -0.44 0.01 -0.01 -0.04 2.03 1.54 1xi9A1 PRO 129 HG3 -0.09 0.08 0.02 -0.04 2.03 2.00 1xi9A1 PRO 129 HD2 -1.72 0.05 -0.20 -0.04 3.68 1.77 1xi9A1 PRO 129 HD3 -0.44 0.13 0.06 -0.04 3.65 3.36 1xi9A1 TYR 130 H 0.33 0.24 -0.19 -0.55 8.29 8.11 1xi9A1 TYR 130 HA 0.22 0.03 0.39 -0.75 4.56 4.44 1xi9A1 TYR 130 HB2 0.07 0.21 0.14 -0.04 3.06 3.45 1xi9A1 TYR 130 HB3 0.07 0.03 -0.08 -0.04 2.98 2.97 1xi9A1 TYR 130 HD2 0.30 0.01 -0.02 -0.04 7.15 7.40 1xi9A1 TYR 130 HE2 0.24 -0.02 -0.06 -0.04 6.85 6.96 1xi9A1 THR 131 H 0.09 0.21 -0.22 -0.55 8.28 7.82 1xi9A1 THR 131 HA 0.01 0.04 0.34 -0.75 4.39 4.03 1xi9A1 THR 131 HB 0.00 0.12 0.14 -0.04 4.32 4.54 1xi9A1 THR 131 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1xi9A1 GLY 132 H 0.01 0.46 0.01 -0.55 8.43 8.35 1xi9A1 GLY 132 HA2 0.00 0.05 0.38 -0.51 4.01 3.93 1xi9A1 GLY 132 HA3 -0.01 0.08 0.32 -0.51 4.01 3.88 1xi9A1 LEU 133 H 0.00 0.54 -0.18 -0.55 8.37 8.19 1xi9A1 LEU 133 HA -0.02 0.05 0.50 -0.75 4.35 4.13 1xi9A1 LEU 133 HB2 0.15 0.08 0.06 -0.04 1.64 1.89 1xi9A1 LEU 133 HB3 0.35 -0.02 -0.12 -0.04 1.64 1.81 1xi9A1 LEU 133 HG -0.01 0.02 0.02 -0.04 1.64 1.62 1xi9A1 LEU 133 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 1xi9A1 LEU 133 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1xi9A1 VAL 134 H -0.13 0.58 -0.08 -0.55 8.24 8.05 1xi9A1 VAL 134 HA -0.24 0.01 0.34 -0.75 4.13 3.49 1xi9A1 VAL 134 HB -0.15 0.10 0.05 -0.04 2.12 2.09 1xi9A1 VAL 134 HG13 -0.13 0.02 -0.51 -0.04 0.97 0.30 1xi9A1 VAL 134 HG23 -0.77 0.01 -0.05 -0.04 0.95 0.11 1xi9A1 LYS 135 H -0.03 0.53 -0.16 -0.55 8.42 8.21 1xi9A1 LYS 135 HA -0.01 0.32 0.39 -0.75 4.32 4.26 1xi9A1 LYS 135 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 1xi9A1 LYS 135 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 1xi9A1 LYS 135 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 1xi9A1 LYS 135 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 1xi9A1 LYS 135 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1xi9A1 LYS 135 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1xi9A1 LYS 135 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1xi9A1 LYS 135 HE3 -0.00 -0.09 -0.04 -0.04 2.99 2.82 1xi9A1 PHE 136 H 0.06 0.35 -0.35 -0.55 8.34 7.85 1xi9A1 PHE 136 HA -0.13 0.04 0.40 -0.75 4.62 4.18 1xi9A1 PHE 136 HB2 -0.19 0.11 0.15 -0.04 3.15 3.18 1xi9A1 PHE 136 HB3 -0.45 0.08 0.14 -0.04 3.06 2.78 1xi9A1 PHE 136 HD2 -0.59 0.12 -0.12 -0.04 7.28 6.65 1xi9A1 PHE 136 HE2 -0.12 -0.07 -0.07 -0.04 7.38 7.08 1xi9A1 PHE 136 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.14 1xi9A1 TYR 137 H -0.01 0.41 -0.32 -0.55 8.29 7.82 1xi9A1 TYR 137 HA -0.17 0.10 0.66 -0.75 4.56 4.39 1xi9A1 TYR 137 HB2 0.02 0.02 0.01 -0.04 3.06 3.07 1xi9A1 TYR 137 HB3 0.00 0.10 0.11 -0.04 2.98 3.15 1xi9A1 TYR 137 HD2 0.07 0.04 -0.09 -0.04 7.15 7.13 1xi9A1 TYR 137 HE2 0.19 -0.07 -0.03 -0.04 6.85 6.90 1xi9A1 GLY 138 H -0.07 0.40 -0.72 -0.55 8.43 7.49 1xi9A1 GLY 138 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 1xi9A1 GLY 138 HA3 -0.02 -0.05 0.40 -0.51 4.01 3.84 1xi9A1 GLY 139 H 0.03 0.26 -0.51 -0.55 8.43 7.66 1xi9A1 GLY 139 HA2 0.00 0.12 0.48 -0.51 4.01 4.10 1xi9A1 GLY 139 HA3 -0.01 -0.04 0.14 -0.51 4.01 3.58 1xi9A1 LYS 140 H -0.01 0.80 0.21 -0.55 8.42 8.86 1xi9A1 LYS 140 HA -0.01 0.19 0.80 -0.75 4.32 4.54 1xi9A1 LYS 140 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.79 1xi9A1 LYS 140 HB3 0.00 -0.05 0.01 -0.04 1.79 1.70 1xi9A1 LYS 140 HG2 0.00 0.05 -0.28 -0.04 1.46 1.19 1xi9A1 LYS 140 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1xi9A1 LYS 140 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1xi9A1 LYS 140 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 1xi9A1 LYS 140 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1xi9A1 LYS 140 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xi9A1 PRO 141 HA -0.01 0.19 0.73 -0.51 4.44 4.84 1xi9A1 PRO 141 HB2 0.00 -0.05 -0.04 -0.04 2.28 2.14 1xi9A1 PRO 141 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.95 1xi9A1 PRO 141 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.04 1xi9A1 PRO 141 HG3 -0.02 0.14 0.08 -0.04 2.03 2.19 1xi9A1 PRO 141 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1xi9A1 PRO 141 HD3 -0.02 0.32 -0.00 -0.04 3.65 3.91 1xi9A1 VAL 142 H 0.03 0.78 0.35 -0.55 8.24 8.85 1xi9A1 VAL 142 HA 0.03 0.11 0.84 -0.75 4.13 4.36 1xi9A1 VAL 142 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 1xi9A1 VAL 142 HG13 0.05 0.03 -0.14 -0.04 0.97 0.87 1xi9A1 VAL 142 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1xi9A1 GLU 143 H 0.06 0.15 0.11 -0.55 8.60 8.37 1xi9A1 GLU 143 HA -0.07 0.37 0.55 -0.75 4.29 4.39 1xi9A1 GLU 143 HB2 0.14 -0.06 0.09 -0.04 2.09 2.22 1xi9A1 GLU 143 HB3 0.15 -0.01 -0.20 -0.04 1.99 1.89 1xi9A1 GLU 143 HG2 -0.02 0.15 -0.25 -0.04 2.34 2.17 1xi9A1 GLU 143 HG3 0.03 0.03 -0.14 -0.04 2.34 2.21 1xi9A1 TYR 144 H -0.34 0.62 0.29 -0.55 8.29 8.30 1xi9A1 TYR 144 HA -0.02 0.14 0.84 -0.75 4.56 4.77 1xi9A1 TYR 144 HB2 -0.06 -0.06 -0.03 -0.04 3.06 2.87 1xi9A1 TYR 144 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.92 1xi9A1 TYR 144 HD2 -0.06 0.07 -0.24 -0.04 7.15 6.88 1xi9A1 TYR 144 HE2 -0.04 0.08 -0.20 -0.04 6.85 6.65 1xi9A1 ARG 145 H -0.02 0.08 0.10 -0.55 8.46 8.07 1xi9A1 ARG 145 HA -1.00 0.13 0.45 -0.75 4.34 3.17 1xi9A1 ARG 145 HB2 -0.17 0.04 0.11 -0.04 1.90 1.84 1xi9A1 ARG 145 HB3 -0.09 -0.13 0.12 -0.04 1.80 1.65 1xi9A1 ARG 145 HG2 -0.14 -0.01 -0.25 -0.04 1.67 1.22 1xi9A1 ARG 145 HG3 -0.39 0.09 0.06 -0.04 1.67 1.39 1xi9A1 ARG 145 HD2 0.13 0.03 -0.00 -0.04 3.22 3.34 1xi9A1 ARG 145 HD3 0.00 -0.09 -0.03 -0.04 3.22 3.05 1xi9A1 THR 146 H -0.26 0.47 0.33 -0.55 8.28 8.28 1xi9A1 THR 146 HA -0.01 0.09 0.49 -0.75 4.39 4.21 1xi9A1 THR 146 HB 0.18 0.05 -0.41 -0.04 4.32 4.10 1xi9A1 THR 146 HG23 0.02 -0.04 -0.21 -0.04 1.22 0.95 1xi9A1 ILE 147 H -0.03 0.55 -0.07 -0.55 8.25 8.16 1xi9A1 ILE 147 HA -0.18 0.17 0.56 -0.75 4.18 3.98 1xi9A1 ILE 147 HB -0.11 0.01 0.11 -0.04 1.89 1.85 1xi9A1 ILE 147 HG12 -0.07 0.03 -0.20 -0.04 1.49 1.21 1xi9A1 ILE 147 HG13 -0.07 0.07 -0.23 -0.04 1.21 0.94 1xi9A1 ILE 147 HG23 -0.12 -0.04 -0.08 -0.04 0.93 0.65 1xi9A1 ILE 147 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1xi9A1 GLU 148 H -0.73 0.34 0.21 -0.55 8.60 7.87 1xi9A1 GLU 148 HA -2.00 0.04 0.40 -0.75 4.29 1.98 1xi9A1 GLU 148 HB2 -1.94 0.14 0.13 -0.04 2.09 0.38 1xi9A1 GLU 148 HB3 -0.57 -0.02 0.13 -0.04 1.99 1.48 1xi9A1 GLU 148 HG2 -0.30 -0.00 -0.21 -0.04 2.34 1.78 1xi9A1 GLU 148 HG3 -0.66 -0.04 0.03 -0.04 2.34 1.63 1xi9A1 GLU 149 H -0.30 0.11 -0.10 -0.55 8.60 7.77 1xi9A1 GLU 149 HA -0.15 0.12 0.44 -0.75 4.29 3.95 1xi9A1 GLU 149 HB2 -0.11 0.04 0.09 -0.04 2.09 2.06 1xi9A1 GLU 149 HB3 -0.12 -0.06 0.01 -0.04 1.99 1.78 1xi9A1 GLU 149 HG2 -0.07 0.01 -0.21 -0.04 2.34 2.03 1xi9A1 GLU 149 HG3 -0.06 0.04 0.06 -0.04 2.34 2.33 1xi9A1 GLU 150 H -0.21 0.27 -0.52 -0.55 8.60 7.59 1xi9A1 GLU 150 HA -0.07 0.22 0.77 -0.75 4.29 4.45 1xi9A1 GLU 150 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 1xi9A1 GLU 150 HB3 -0.05 -0.02 0.19 -0.04 1.99 2.07 1xi9A1 GLU 150 HG2 -0.05 0.05 -0.03 -0.04 2.34 2.27 1xi9A1 GLU 150 HG3 -0.08 -0.08 -0.18 -0.04 2.34 1.96 1xi9A1 ASP 151 H -0.18 0.48 -0.35 -0.55 8.40 7.81 1xi9A1 ASP 151 HA -0.04 0.08 0.31 -0.75 4.63 4.23 1xi9A1 ASP 151 HB2 0.03 0.15 0.04 -0.04 2.71 2.90 1xi9A1 ASP 151 HB3 0.10 -0.01 0.21 -0.04 2.70 2.96 1xi9A1 TRP 152 H -0.32 0.33 -0.14 -0.55 7.97 7.29 1xi9A1 TRP 152 HA -0.03 -0.10 -0.23 -0.75 4.62 3.50 1xi9A1 TRP 152 HB2 -0.00 0.12 -0.25 -0.04 3.23 3.06 1xi9A1 TRP 152 HB3 -0.05 -0.02 -0.01 -0.04 3.23 3.11 1xi9A1 TRP 152 HD1 0.01 0.07 -0.25 -0.04 7.22 7.01 1xi9A1 TRP 152 HE1 0.09 0.03 0.01 -0.04 10.20 10.30 1xi9A1 TRP 152 HE3 -0.10 -0.03 -0.23 -0.04 7.59 7.20 1xi9A1 TRP 152 HZ2 0.04 0.13 0.01 -0.04 7.44 7.58 1xi9A1 TRP 152 HZ3 -0.05 0.11 0.05 -0.04 7.13 7.19 1xi9A1 TRP 152 HH2 -0.37 0.14 0.03 -0.04 7.19 6.95 1xi9A1 GLN 153 H 0.02 0.17 -0.39 -0.55 8.47 7.72 1xi9A1 GLN 153 HA -0.08 0.09 0.49 -0.75 4.36 4.11 1xi9A1 GLN 153 HB2 -0.06 -0.06 0.04 -0.04 2.15 2.03 1xi9A1 GLN 153 HB3 -0.11 -0.03 0.06 -0.04 2.02 1.89 1xi9A1 GLN 153 HG2 0.04 0.24 -0.02 -0.04 2.40 2.63 1xi9A1 GLN 153 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.39 1xi9A1 GLN 153 HE21 0.12 0.14 0.23 -0.04 6.97 7.43 1xi9A1 GLN 153 HE22 0.08 0.10 0.07 -0.04 7.69 7.90 1xi9A1 PRO 154 HA -0.04 0.19 0.50 -0.51 4.44 4.58 1xi9A1 PRO 154 HB2 -0.25 -0.08 -0.07 -0.04 2.28 1.84 1xi9A1 PRO 154 HB3 -0.19 0.10 -0.02 -0.04 2.02 1.87 1xi9A1 PRO 154 HG2 -0.64 0.01 -0.00 -0.04 2.03 1.36 1xi9A1 PRO 154 HG3 -0.52 0.11 0.03 -0.04 2.03 1.62 1xi9A1 PRO 154 HD2 -0.57 -0.02 0.17 -0.04 3.68 3.22 1xi9A1 PRO 154 HD3 -1.52 0.17 0.19 -0.04 3.65 2.45 1xi9A1 ASP 155 H -0.02 0.82 0.23 -0.55 8.40 8.89 1xi9A1 ASP 155 HA -0.06 0.08 0.75 -0.75 4.63 4.64 1xi9A1 ASP 155 HB2 -0.05 0.05 -0.08 -0.04 2.71 2.59 1xi9A1 ASP 155 HB3 -0.04 0.04 0.19 -0.04 2.70 2.85 1xi9A1 ILE 156 H -0.08 0.27 0.01 -0.55 8.25 7.91 1xi9A1 ILE 156 HA -0.13 0.11 0.32 -0.75 4.18 3.73 1xi9A1 ILE 156 HB -0.06 -0.03 0.09 -0.04 1.89 1.85 1xi9A1 ILE 156 HG12 -0.10 0.07 -0.01 -0.04 1.49 1.42 1xi9A1 ILE 156 HG13 -0.07 0.02 -0.01 -0.04 1.21 1.10 1xi9A1 ILE 156 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.72 1xi9A1 ILE 156 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.62 1xi9A1 ASP 157 H -0.04 0.10 -0.09 -0.55 8.40 7.82 1xi9A1 ASP 157 HA -0.02 0.12 0.41 -0.75 4.63 4.38 1xi9A1 ASP 157 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.63 1xi9A1 ASP 157 HB3 -0.01 0.08 -0.02 -0.04 2.70 2.71 1xi9A1 ASP 158 H -0.03 0.05 -0.40 -0.55 8.40 7.48 1xi9A1 ASP 158 HA 0.01 0.10 0.50 -0.75 4.63 4.49 1xi9A1 ASP 158 HB2 0.01 -0.05 0.09 -0.04 2.71 2.71 1xi9A1 ASP 158 HB3 0.00 0.15 0.15 -0.04 2.70 2.96 1xi9A1 ILE 159 H -0.08 0.41 -0.07 -0.55 8.25 7.96 1xi9A1 ILE 159 HA -0.07 0.03 0.48 -0.75 4.18 3.87 1xi9A1 ILE 159 HB -0.18 0.10 0.11 -0.04 1.89 1.89 1xi9A1 ILE 159 HG12 -0.76 -0.02 -0.02 -0.04 1.49 0.65 1xi9A1 ILE 159 HG13 -0.28 0.15 0.02 -0.04 1.21 1.05 1xi9A1 ILE 159 HG23 -0.22 0.00 -0.09 -0.04 0.93 0.58 1xi9A1 ILE 159 HD13 -0.63 -0.02 -0.10 -0.04 0.88 0.09 1xi9A1 ARG 160 H -0.05 0.39 -0.20 -0.55 8.46 8.05 1xi9A1 ARG 160 HA -0.03 0.04 0.32 -0.75 4.34 3.92 1xi9A1 ARG 160 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 1xi9A1 ARG 160 HB3 0.03 -0.00 0.02 -0.04 1.80 1.81 1xi9A1 ARG 160 HG2 0.01 -0.01 0.00 -0.04 1.67 1.64 1xi9A1 ARG 160 HG3 -0.02 0.17 0.00 -0.04 1.67 1.78 1xi9A1 ARG 160 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.05 1xi9A1 ARG 160 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1xi9A1 LYS 161 H -0.01 0.33 -0.17 -0.55 8.42 8.03 1xi9A1 LYS 161 HA 0.01 0.09 0.48 -0.75 4.32 4.14 1xi9A1 LYS 161 HB2 0.02 0.01 0.12 -0.04 1.87 1.97 1xi9A1 LYS 161 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1xi9A1 LYS 161 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1xi9A1 LYS 161 HG3 0.01 0.12 0.08 -0.04 1.46 1.62 1xi9A1 LYS 161 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1xi9A1 LYS 161 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1xi9A1 LYS 161 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1xi9A1 LYS 161 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1xi9A1 LYS 162 H -0.01 0.36 -0.22 -0.55 8.42 7.99 1xi9A1 LYS 162 HA 0.01 0.05 0.44 -0.75 4.32 4.07 1xi9A1 LYS 162 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 1xi9A1 LYS 162 HB3 0.05 -0.08 0.00 -0.04 1.79 1.72 1xi9A1 LYS 162 HG2 0.05 0.08 0.06 -0.04 1.46 1.60 1xi9A1 LYS 162 HG3 0.09 -0.11 -0.03 -0.04 1.46 1.37 1xi9A1 LYS 162 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 1xi9A1 LYS 162 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1xi9A1 LYS 162 HE2 0.10 -0.04 0.00 -0.04 2.99 3.01 1xi9A1 LYS 162 HE3 0.09 -0.06 0.01 -0.04 2.99 2.99 1xi9A1 ILE 163 H -0.09 0.28 -0.36 -0.55 8.25 7.53 1xi9A1 ILE 163 HA -0.13 -0.06 0.52 -0.75 4.18 3.75 1xi9A1 ILE 163 HB -0.24 0.15 0.09 -0.04 1.89 1.85 1xi9A1 ILE 163 HG12 -0.56 0.11 -0.02 -0.04 1.49 0.98 1xi9A1 ILE 163 HG13 -0.22 -0.09 0.00 -0.04 1.21 0.87 1xi9A1 ILE 163 HG23 -0.66 0.07 -0.04 -0.04 0.93 0.26 1xi9A1 ILE 163 HD13 -0.41 -0.02 -0.12 -0.04 0.88 0.29 1xi9A1 THR 164 H -0.09 0.08 0.23 -0.55 8.28 7.96 1xi9A1 THR 164 HA -0.02 0.24 0.78 -0.75 4.39 4.64 1xi9A1 THR 164 HB 0.01 -0.09 0.21 -0.04 4.32 4.40 1xi9A1 THR 164 HG23 -0.00 0.08 -0.13 -0.04 1.22 1.12 1xi9A1 ASP 165 H 0.03 0.16 0.17 -0.55 8.40 8.21 1xi9A1 ASP 165 HA 0.08 0.21 0.56 -0.75 4.63 4.73 1xi9A1 ASP 165 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 1xi9A1 ASP 165 HB3 0.06 0.00 0.12 -0.04 2.70 2.84 1xi9A1 ARG 166 H 0.01 -0.05 -0.26 -0.55 8.46 7.60 1xi9A1 ARG 166 HA 0.02 0.23 0.74 -0.75 4.34 4.57 1xi9A1 ARG 166 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 1xi9A1 ARG 166 HB3 0.01 0.10 0.17 -0.04 1.80 2.05 1xi9A1 ARG 166 HG2 0.02 -0.12 -0.05 -0.04 1.67 1.48 1xi9A1 ARG 166 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1xi9A1 ARG 166 HD2 0.02 0.07 -0.01 -0.04 3.22 3.26 1xi9A1 ARG 166 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1xi9A1 THR 167 H -0.01 0.22 -0.29 -0.55 8.28 7.65 1xi9A1 THR 167 HA 0.01 -0.01 0.49 -0.75 4.39 4.13 1xi9A1 THR 167 HB -0.05 0.16 0.10 -0.04 4.32 4.49 1xi9A1 THR 167 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.00 1xi9A1 LYS 168 H 0.04 0.68 0.44 -0.55 8.42 9.03 1xi9A1 LYS 168 HA 0.05 0.22 0.86 -0.75 4.32 4.69 1xi9A1 LYS 168 HB2 0.06 0.00 0.07 -0.04 1.87 1.97 1xi9A1 LYS 168 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 1xi9A1 LYS 168 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1xi9A1 LYS 168 HG3 0.04 0.04 0.04 -0.04 1.46 1.54 1xi9A1 LYS 168 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1xi9A1 LYS 168 HD3 0.04 0.10 -0.08 -0.04 1.68 1.70 1xi9A1 LYS 168 HE2 0.02 0.17 -0.07 -0.04 2.99 3.07 1xi9A1 LYS 168 HE3 0.02 -0.08 0.02 -0.04 2.99 2.91 1xi9A1 ALA 169 H 0.07 0.16 0.26 -0.55 8.40 8.34 1xi9A1 ALA 169 HA 0.07 0.28 0.37 -0.75 4.34 4.31 1xi9A1 ALA 169 HB3 0.14 0.01 -0.10 -0.04 1.41 1.41 1xi9A1 ILE 170 H 0.08 0.52 0.22 -0.55 8.25 8.52 1xi9A1 ILE 170 HA 0.12 0.15 0.93 -0.75 4.18 4.63 1xi9A1 ILE 170 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 1xi9A1 ILE 170 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 1xi9A1 ILE 170 HG13 0.01 0.00 -0.23 -0.04 1.21 0.96 1xi9A1 ILE 170 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 1xi9A1 ILE 170 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 1xi9A1 ALA 171 H 0.22 0.78 0.24 -0.55 8.40 9.10 1xi9A1 ALA 171 HA 0.19 0.12 0.86 -0.75 4.34 4.76 1xi9A1 ALA 171 HB3 0.30 -0.02 0.07 -0.04 1.41 1.72 1xi9A1 VAL 172 H 0.12 0.76 0.40 -0.55 8.24 8.97 1xi9A1 VAL 172 HA 0.23 0.12 0.79 -0.75 4.13 4.51 1xi9A1 VAL 172 HB 0.09 0.01 0.18 -0.04 2.12 2.36 1xi9A1 VAL 172 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.98 1xi9A1 VAL 172 HG23 0.12 0.02 -0.19 -0.04 0.95 0.86 1xi9A1 ILE 173 H 0.04 0.25 0.05 -0.55 8.25 8.04 1xi9A1 ILE 173 HA -0.06 0.11 1.02 -0.75 4.18 4.50 1xi9A1 ILE 173 HB -0.18 0.04 0.20 -0.04 1.89 1.90 1xi9A1 ILE 173 HG12 -0.25 -0.02 -0.05 -0.04 1.49 1.12 1xi9A1 ILE 173 HG13 -0.28 -0.01 -0.16 -0.04 1.21 0.71 1xi9A1 ILE 173 HG23 -0.16 0.01 -0.00 -0.04 0.93 0.74 1xi9A1 ILE 173 HD13 -0.68 0.01 0.06 -0.04 0.88 0.22 1xi9A1 ASN 174 H -0.08 0.51 0.09 -0.55 8.53 8.51 1xi9A1 ASN 174 HA -0.36 -0.02 0.45 -0.75 4.76 4.08 1xi9A1 ASN 174 HB2 -0.87 0.02 -0.30 -0.04 2.88 1.69 1xi9A1 ASN 174 HB3 -0.13 0.01 -0.09 -0.04 2.79 2.54 1xi9A1 ASN 174 HD21 -0.12 0.06 0.00 -0.04 7.03 6.92 1xi9A1 ASN 174 HD22 -0.08 0.03 -0.04 -0.04 7.74 7.61 1xi9A1 PRO 175 HA -0.20 0.23 0.39 -0.51 4.44 4.35 1xi9A1 PRO 175 HB2 -0.18 -0.09 -0.22 -0.04 2.28 1.75 1xi9A1 PRO 175 HB3 -0.14 0.13 -0.11 -0.04 2.02 1.86 1xi9A1 PRO 175 HG2 -0.11 0.22 -0.19 -0.04 2.03 1.91 1xi9A1 PRO 175 HG3 -0.03 0.07 -0.07 -0.04 2.03 1.96 1xi9A1 PRO 175 HD2 -0.10 -0.28 -0.18 -0.04 3.68 3.07 1xi9A1 PRO 175 HD3 -0.15 0.18 0.17 -0.04 3.65 3.81 1xi9A1 ASN 176 H -0.23 0.49 0.07 -0.55 8.53 8.31 1xi9A1 ASN 176 HA -0.25 0.14 0.37 -0.75 4.76 4.26 1xi9A1 ASN 176 HB2 -0.28 0.16 0.07 -0.04 2.88 2.79 1xi9A1 ASN 176 HB3 -0.21 -0.26 0.07 -0.04 2.79 2.35 1xi9A1 ASN 176 HD21 -0.21 0.09 -0.03 -0.04 7.03 6.83 1xi9A1 ASN 176 HD22 -0.19 0.24 0.10 -0.04 7.74 7.85 1xi9A1 ASN 177 H -0.31 0.28 0.13 -0.55 8.53 8.08 1xi9A1 ASN 177 HA -0.64 0.09 0.53 -0.75 4.76 3.99 1xi9A1 ASN 177 HB2 -0.37 -0.01 -0.00 -0.04 2.88 2.46 1xi9A1 ASN 177 HB3 -0.50 -0.01 0.11 -0.04 2.79 2.35 1xi9A1 ASN 177 HD21 -0.17 0.01 -0.04 -0.04 7.03 6.79 1xi9A1 ASN 177 HD22 -0.42 -0.05 -0.04 -0.04 7.74 7.19 1xi9A1 PRO 178 HA -0.87 -0.01 0.21 -0.51 4.44 3.26 1xi9A1 PRO 178 HB2 -1.13 0.07 -0.05 -0.04 2.28 1.13 1xi9A1 PRO 178 HB3 -1.78 0.00 -0.04 -0.04 2.02 0.16 1xi9A1 PRO 178 HG2 -2.05 0.06 -0.18 -0.04 2.03 -0.18 1xi9A1 PRO 178 HG3 -1.80 0.07 -0.07 -0.04 2.03 0.18 1xi9A1 PRO 178 HD2 -0.79 0.11 -0.13 -0.04 3.68 2.82 1xi9A1 PRO 178 HD3 -0.57 0.24 0.08 -0.04 3.65 3.36 1xi9A1 THR 179 H -0.61 0.07 -0.31 -0.55 8.28 6.88 1xi9A1 THR 179 HA -0.62 0.20 0.29 -0.75 4.39 3.50 1xi9A1 THR 179 HB -1.09 0.03 -0.05 -0.04 4.32 3.17 1xi9A1 THR 179 HG23 -1.42 0.03 -0.14 -0.04 1.22 -0.35 1xi9A1 GLY 180 H -0.26 0.30 -0.13 -0.55 8.43 7.80 1xi9A1 GLY 180 HA2 -0.12 0.15 0.32 -0.51 4.01 3.84 1xi9A1 GLY 180 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 1xi9A1 ALA 181 H -0.09 -0.05 -0.29 -0.55 8.40 7.44 1xi9A1 ALA 181 HA 0.10 0.15 0.47 -0.75 4.34 4.31 1xi9A1 ALA 181 HB3 0.22 0.00 -0.06 -0.04 1.41 1.53 1xi9A1 LEU 182 H 0.08 0.28 0.14 -0.55 8.37 8.33 1xi9A1 LEU 182 HA -0.08 0.03 0.74 -0.75 4.35 4.29 1xi9A1 LEU 182 HB2 -0.01 0.06 -0.18 -0.04 1.64 1.47 1xi9A1 LEU 182 HB3 0.03 0.01 0.09 -0.04 1.64 1.72 1xi9A1 LEU 182 HG 0.02 0.06 -0.31 -0.04 1.64 1.37 1xi9A1 LEU 182 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 1xi9A1 LEU 182 HD23 0.01 0.04 -0.29 -0.04 0.89 0.61 1xi9A1 TYR 183 H -0.09 0.10 0.02 -0.55 8.29 7.77 1xi9A1 TYR 183 HA 0.00 0.07 0.39 -0.75 4.56 4.27 1xi9A1 TYR 183 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 1xi9A1 TYR 183 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.91 1xi9A1 TYR 183 HD2 0.02 -0.01 -0.21 -0.04 7.15 6.91 1xi9A1 TYR 183 HE2 0.05 0.07 -0.06 -0.04 6.85 6.86 1xi9A1 ASP 184 H 0.08 0.04 0.22 -0.55 8.40 8.20 1xi9A1 ASP 184 HA 0.03 0.25 0.53 -0.75 4.63 4.69 1xi9A1 ASP 184 HB2 0.01 -0.07 0.19 -0.04 2.71 2.80 1xi9A1 ASP 184 HB3 0.02 0.18 0.14 -0.04 2.70 3.00 1xi9A1 LYS 185 H 0.00 0.22 0.17 -0.55 8.42 8.26 1xi9A1 LYS 185 HA -0.01 0.13 0.41 -0.75 4.32 4.10 1xi9A1 LYS 185 HB2 -0.01 0.07 0.14 -0.04 1.87 2.04 1xi9A1 LYS 185 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.80 1xi9A1 LYS 185 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.31 1xi9A1 LYS 185 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1xi9A1 LYS 185 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1xi9A1 LYS 185 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 1xi9A1 LYS 185 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1xi9A1 LYS 185 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1xi9A1 LYS 186 H -0.01 0.09 -0.15 -0.55 8.42 7.80 1xi9A1 LYS 186 HA -0.01 0.12 0.37 -0.75 4.32 4.04 1xi9A1 LYS 186 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 1xi9A1 LYS 186 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1xi9A1 LYS 186 HG2 -0.03 0.00 -0.31 -0.04 1.46 1.08 1xi9A1 LYS 186 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1xi9A1 LYS 186 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1xi9A1 LYS 186 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1xi9A1 LYS 186 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xi9A1 LYS 186 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1xi9A1 THR 187 H -0.03 0.08 -0.15 -0.55 8.28 7.64 1xi9A1 THR 187 HA -0.07 0.05 0.36 -0.75 4.39 3.97 1xi9A1 THR 187 HB -0.19 0.03 0.03 -0.04 4.32 4.15 1xi9A1 THR 187 HG23 -0.10 -0.01 0.08 -0.04 1.22 1.15 1xi9A1 LEU 188 H 0.00 0.50 -0.22 -0.55 8.37 8.10 1xi9A1 LEU 188 HA 0.01 0.02 0.38 -0.75 4.35 4.00 1xi9A1 LEU 188 HB2 0.00 0.08 0.03 -0.04 1.64 1.71 1xi9A1 LEU 188 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 1xi9A1 LEU 188 HG 0.10 -0.02 -0.13 -0.04 1.64 1.56 1xi9A1 LEU 188 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1xi9A1 LEU 188 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 1xi9A1 GLU 189 H -0.01 0.67 -0.12 -0.55 8.60 8.58 1xi9A1 GLU 189 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1xi9A1 GLU 189 HB2 -0.01 0.29 0.17 -0.04 2.09 2.49 1xi9A1 GLU 189 HB3 -0.01 0.03 0.08 -0.04 1.99 2.04 1xi9A1 GLU 189 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.24 1xi9A1 GLU 189 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1xi9A1 GLU 190 H -0.03 0.47 -0.24 -0.55 8.60 8.25 1xi9A1 GLU 190 HA -0.02 0.05 0.55 -0.75 4.29 4.12 1xi9A1 GLU 190 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 1xi9A1 GLU 190 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1xi9A1 GLU 190 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1xi9A1 GLU 190 HG3 -0.02 0.10 -0.01 -0.04 2.34 2.36 1xi9A1 ILE 191 H -0.05 0.52 -0.07 -0.55 8.25 8.09 1xi9A1 ILE 191 HA -0.08 0.03 0.48 -0.75 4.18 3.85 1xi9A1 ILE 191 HB -0.04 0.09 0.12 -0.04 1.89 2.02 1xi9A1 ILE 191 HG12 -0.22 -0.03 -0.02 -0.04 1.49 1.17 1xi9A1 ILE 191 HG13 -0.13 0.08 0.05 -0.04 1.21 1.16 1xi9A1 ILE 191 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.70 1xi9A1 ILE 191 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.57 1xi9A1 LEU 192 H -0.01 0.47 -0.22 -0.55 8.37 8.07 1xi9A1 LEU 192 HA 0.01 0.05 0.49 -0.75 4.35 4.15 1xi9A1 LEU 192 HB2 0.00 0.15 0.13 -0.04 1.64 1.88 1xi9A1 LEU 192 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 1xi9A1 LEU 192 HG 0.01 0.08 0.03 -0.04 1.64 1.71 1xi9A1 LEU 192 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 1xi9A1 LEU 192 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1xi9A1 ASN 193 H -0.00 0.45 -0.15 -0.55 8.53 8.28 1xi9A1 ASN 193 HA 0.01 -0.00 0.47 -0.75 4.76 4.48 1xi9A1 ASN 193 HB2 -0.00 0.14 0.15 -0.04 2.88 3.12 1xi9A1 ASN 193 HB3 0.00 -0.04 0.02 -0.04 2.79 2.74 1xi9A1 ASN 193 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.88 1xi9A1 ASN 193 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 1xi9A1 ILE 194 H 0.01 0.41 -0.25 -0.55 8.25 7.87 1xi9A1 ILE 194 HA 0.11 0.04 0.48 -0.75 4.18 4.06 1xi9A1 ILE 194 HB -0.01 0.07 0.11 -0.04 1.89 2.02 1xi9A1 ILE 194 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1xi9A1 ILE 194 HG13 0.00 0.11 0.06 -0.04 1.21 1.34 1xi9A1 ILE 194 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 1xi9A1 ILE 194 HD13 -0.07 -0.05 -0.08 -0.04 0.88 0.65 1xi9A1 ALA 195 H 0.03 0.62 -0.04 -0.55 8.40 8.46 1xi9A1 ALA 195 HA 0.08 0.02 0.36 -0.75 4.34 4.05 1xi9A1 ALA 195 HB3 0.03 0.07 0.02 -0.04 1.41 1.50 1xi9A1 GLY 196 H 0.04 0.60 -0.21 -0.55 8.43 8.31 1xi9A1 GLY 196 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 1xi9A1 GLY 196 HA3 0.02 -0.02 0.28 -0.51 4.01 3.79 1xi9A1 GLU 197 H 0.04 0.49 -0.14 -0.55 8.60 8.45 1xi9A1 GLU 197 HA -0.07 -0.04 0.42 -0.75 4.29 3.85 1xi9A1 GLU 197 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.15 1xi9A1 GLU 197 HB3 0.07 0.17 0.22 -0.04 1.99 2.41 1xi9A1 GLU 197 HG2 -0.74 0.05 -0.21 -0.04 2.34 1.40 1xi9A1 GLU 197 HG3 -0.25 -0.06 0.03 -0.04 2.34 2.02 1xi9A1 TYR 198 H 0.21 0.40 -0.26 -0.55 8.29 8.09 1xi9A1 TYR 198 HA 0.01 0.10 0.68 -0.75 4.56 4.60 1xi9A1 TYR 198 HB2 0.01 0.03 0.01 -0.04 3.06 3.06 1xi9A1 TYR 198 HB3 0.01 0.03 0.07 -0.04 2.98 3.05 1xi9A1 TYR 198 HD2 0.00 0.16 -0.02 -0.04 7.15 7.24 1xi9A1 TYR 198 HE2 -0.00 -0.06 -0.07 -0.04 6.85 6.67 1xi9A1 GLU 199 H 0.06 0.25 -0.45 -0.55 8.60 7.92 1xi9A1 GLU 199 HA 0.04 -0.00 0.33 -0.75 4.29 3.91 1xi9A1 GLU 199 HB2 0.04 0.09 -0.15 -0.04 2.09 2.02 1xi9A1 GLU 199 HB3 0.03 -0.08 0.23 -0.04 1.99 2.13 1xi9A1 GLU 199 HG2 0.01 -0.10 0.04 -0.04 2.34 2.26 1xi9A1 GLU 199 HG3 0.01 0.23 0.02 -0.04 2.34 2.56 1xi9A1 ILE 200 H 0.09 0.41 -0.03 -0.55 8.25 8.16 1xi9A1 ILE 200 HA 0.06 0.22 0.89 -0.75 4.18 4.60 1xi9A1 ILE 200 HB 0.06 0.04 -0.21 -0.04 1.89 1.73 1xi9A1 ILE 200 HG12 0.11 0.00 -0.17 -0.04 1.49 1.39 1xi9A1 ILE 200 HG13 0.06 -0.10 -0.07 -0.04 1.21 1.06 1xi9A1 ILE 200 HG23 0.07 0.08 -0.17 -0.04 0.93 0.86 1xi9A1 ILE 200 HD13 0.00 -0.04 -0.27 -0.04 0.88 0.53 1xi9A1 PRO 201 HA 0.05 0.20 0.70 -0.51 4.44 4.88 1xi9A1 PRO 201 HB2 0.06 -0.03 -0.06 -0.04 2.28 2.22 1xi9A1 PRO 201 HB3 0.06 -0.07 0.05 -0.04 2.02 2.03 1xi9A1 PRO 201 HG2 0.07 -0.03 0.10 -0.04 2.03 2.13 1xi9A1 PRO 201 HG3 0.06 -0.01 0.06 -0.04 2.03 2.10 1xi9A1 PRO 201 HD2 0.06 0.40 0.31 -0.04 3.68 4.40 1xi9A1 PRO 201 HD3 0.05 0.10 0.18 -0.04 3.65 3.94 1xi9A1 VAL 202 H 0.05 0.57 0.35 -0.55 8.24 8.65 1xi9A1 VAL 202 HA 0.06 0.23 0.94 -0.75 4.13 4.60 1xi9A1 VAL 202 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 1xi9A1 VAL 202 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1xi9A1 VAL 202 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1xi9A1 ILE 203 H 0.09 0.62 0.25 -0.55 8.25 8.66 1xi9A1 ILE 203 HA -0.00 0.23 0.98 -0.75 4.18 4.63 1xi9A1 ILE 203 HB 0.14 -0.05 0.08 -0.04 1.89 2.02 1xi9A1 ILE 203 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1xi9A1 ILE 203 HG13 0.07 -0.00 -0.34 -0.04 1.21 0.89 1xi9A1 ILE 203 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1xi9A1 ILE 203 HD13 0.12 0.01 -0.18 -0.04 0.88 0.79 1xi9A1 SER 204 H -0.05 0.93 0.38 -0.55 8.46 9.18 1xi9A1 SER 204 HA 0.04 0.25 1.09 -0.75 4.49 5.11 1xi9A1 SER 204 HB2 0.00 -0.00 -0.10 -0.04 3.95 3.81 1xi9A1 SER 204 HB3 -0.06 -0.06 0.16 -0.04 3.93 3.92 1xi9A1 ASP 205 H 0.03 0.81 0.42 -0.55 8.40 9.11 1xi9A1 ASP 205 HA -0.05 0.05 0.87 -0.75 4.63 4.74 1xi9A1 ASP 205 HB2 0.17 0.06 0.10 -0.04 2.71 2.99 1xi9A1 ASP 205 HB3 0.01 -0.03 0.34 -0.04 2.70 2.97 1xi9A1 GLU 206 H -0.13 0.67 0.37 -0.55 8.60 8.97 1xi9A1 GLU 206 HA -0.13 0.38 0.84 -0.75 4.29 4.62 1xi9A1 GLU 206 HB2 -0.09 0.02 0.11 -0.04 2.09 2.09 1xi9A1 GLU 206 HB3 -0.17 0.01 0.16 -0.04 1.99 1.94 1xi9A1 GLU 206 HG2 0.07 0.07 -0.37 -0.04 2.34 2.07 1xi9A1 GLU 206 HG3 -0.05 0.12 -0.09 -0.04 2.34 2.28 1xi9A1 ILE 207 H -0.20 0.12 -0.12 -0.55 8.25 7.50 1xi9A1 ILE 207 HA -0.26 -0.05 0.48 -0.75 4.18 3.60 1xi9A1 ILE 207 HB -0.27 -0.01 0.05 -0.04 1.89 1.62 1xi9A1 ILE 207 HG12 -0.37 0.05 -0.05 -0.04 1.49 1.08 1xi9A1 ILE 207 HG13 -0.47 -0.02 -0.02 -0.04 1.21 0.65 1xi9A1 ILE 207 HG23 -0.71 0.05 -0.12 -0.04 0.93 0.11 1xi9A1 ILE 207 HD13 -0.18 -0.06 -0.07 -0.04 0.88 0.53 1xi9A1 TYR 208 H -0.22 0.17 -0.41 -0.55 8.29 7.29 1xi9A1 TYR 208 HA -0.25 0.07 0.72 -0.75 4.56 4.35 1xi9A1 TYR 208 HB2 -0.25 0.15 -0.12 -0.04 3.06 2.79 1xi9A1 TYR 208 HB3 -0.28 -0.00 0.09 -0.04 2.98 2.75 1xi9A1 TYR 208 HD2 -0.36 0.14 -0.12 -0.04 7.15 6.78 1xi9A1 TYR 208 HE2 -0.66 0.02 -0.10 -0.04 6.85 6.08 1xi9A1 ASP 209 H -0.29 0.18 -0.17 -0.55 8.40 7.58 1xi9A1 ASP 209 HA -0.65 0.05 0.43 -0.75 4.63 3.70 1xi9A1 ASP 209 HB2 -0.19 0.22 -0.02 -0.04 2.71 2.68 1xi9A1 ASP 209 HB3 -0.16 -0.56 0.00 -0.04 2.70 1.95 1xi9A1 LEU 210 H -0.15 0.06 -0.14 -0.55 8.37 7.60 1xi9A1 LEU 210 HA -0.08 0.15 0.51 -0.75 4.35 4.17 1xi9A1 LEU 210 HB2 -0.13 -0.03 0.06 -0.04 1.64 1.50 1xi9A1 LEU 210 HB3 -0.09 0.04 0.17 -0.04 1.64 1.72 1xi9A1 LEU 210 HG -0.07 -0.09 -0.01 -0.04 1.64 1.43 1xi9A1 LEU 210 HD13 -0.06 0.01 0.02 -0.04 0.93 0.85 1xi9A1 LEU 210 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 1xi9A1 MET 211 H -0.13 0.46 -0.28 -0.55 8.47 7.97 1xi9A1 MET 211 HA -0.14 0.15 0.64 -0.75 4.52 4.42 1xi9A1 MET 211 HB2 -0.08 -0.12 0.06 -0.04 2.15 1.97 1xi9A1 MET 211 HB3 -0.10 -0.09 0.27 -0.04 2.03 2.07 1xi9A1 MET 211 HG2 -0.09 0.09 -0.02 -0.04 2.63 2.56 1xi9A1 MET 211 HG3 0.02 0.07 -0.03 -0.04 2.56 2.58 1xi9A1 MET 211 HE3 -0.14 0.02 -0.22 -0.04 2.10 1.72 1xi9A1 THR 212 H -0.22 0.43 -0.07 -0.55 8.28 7.86 1xi9A1 THR 212 HA -0.41 0.22 1.00 -0.75 4.39 4.45 1xi9A1 THR 212 HB -0.09 0.21 -0.04 -0.04 4.32 4.36 1xi9A1 THR 212 HG23 -0.07 -0.05 -0.18 -0.04 1.22 0.88 1xi9A1 TYR 213 H -0.11 0.47 0.19 -0.55 8.29 8.29 1xi9A1 TYR 213 HA 0.01 0.10 0.77 -0.75 4.56 4.69 1xi9A1 TYR 213 HB2 -0.02 0.01 0.18 -0.04 3.06 3.19 1xi9A1 TYR 213 HB3 -0.02 -0.06 0.03 -0.04 2.98 2.89 1xi9A1 TYR 213 HD2 0.02 0.03 -0.20 -0.04 7.15 6.97 1xi9A1 TYR 213 HE2 0.16 0.01 -0.30 -0.04 6.85 6.68 1xi9A1 GLU 214 H 0.12 0.18 0.27 -0.55 8.60 8.63 1xi9A1 GLU 214 HA 0.04 0.12 0.80 -0.75 4.29 4.50 1xi9A1 GLU 214 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1xi9A1 GLU 214 HB3 0.02 -0.06 0.10 -0.04 1.99 2.02 1xi9A1 GLU 214 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1xi9A1 GLU 214 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1xi9A1 GLY 215 H 0.02 0.06 0.07 -0.55 8.43 8.02 1xi9A1 GLY 215 HA2 0.01 -0.04 0.35 -0.51 4.01 3.81 1xi9A1 GLY 215 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 1xi9A1 GLU 216 H 0.01 0.14 0.14 -0.55 8.60 8.34 1xi9A1 GLU 216 HA 0.02 0.23 0.90 -0.75 4.29 4.69 1xi9A1 GLU 216 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 1xi9A1 GLU 216 HB3 0.02 0.13 0.00 -0.04 1.99 2.10 1xi9A1 GLU 216 HG2 0.01 -0.13 -0.36 -0.04 2.34 1.82 1xi9A1 GLU 216 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1xi9A1 HIS 217 H 0.10 0.19 0.12 -0.55 8.41 8.28 1xi9A1 HIS 217 HA -0.03 0.04 0.52 -0.75 4.63 4.41 1xi9A1 HIS 217 HB2 -0.05 0.09 0.09 -0.04 3.26 3.35 1xi9A1 HIS 217 HB3 -0.03 0.02 0.14 -0.04 3.20 3.29 1xi9A1 HIS 217 HD2 -0.00 -0.02 -0.28 -0.04 6.97 6.62 1xi9A1 HIS 217 HE1 -0.05 0.09 -0.02 -0.04 7.75 7.72 1xi9A1 ILE 218 H -0.39 0.24 0.14 -0.55 8.25 7.68 1xi9A1 ILE 218 HA -0.14 0.20 0.84 -0.75 4.18 4.32 1xi9A1 ILE 218 HB -0.11 -0.04 -0.02 -0.04 1.89 1.68 1xi9A1 ILE 218 HG12 -0.04 0.08 -0.13 -0.04 1.49 1.36 1xi9A1 ILE 218 HG13 -0.06 0.08 -0.33 -0.04 1.21 0.86 1xi9A1 ILE 218 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.72 1xi9A1 ILE 218 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.75 1xi9A1 SER 219 H -0.07 0.21 0.07 -0.55 8.46 8.12 1xi9A1 SER 219 HA -0.08 0.20 0.65 -0.75 4.49 4.51 1xi9A1 SER 219 HB2 0.17 0.09 0.03 -0.04 3.95 4.19 1xi9A1 SER 219 HB3 0.07 0.03 0.12 -0.04 3.93 4.10 1xi9A1 PRO 220 HA 0.00 0.10 0.41 -0.51 4.44 4.45 1xi9A1 PRO 220 HB2 0.02 0.06 -0.12 -0.04 2.28 2.20 1xi9A1 PRO 220 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 1xi9A1 PRO 220 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 1xi9A1 PRO 220 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 1xi9A1 PRO 220 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1xi9A1 PRO 220 HD3 -0.02 0.28 0.20 -0.04 3.65 4.07 1xi9A1 GLY 221 H 0.03 0.08 -0.30 -0.55 8.43 7.69 1xi9A1 GLY 221 HA2 0.06 0.10 0.36 -0.51 4.01 4.02 1xi9A1 GLY 221 HA3 0.09 0.02 0.18 -0.51 4.01 3.78 1xi9A1 SER 222 H 0.04 0.13 -0.34 -0.55 8.46 7.75 1xi9A1 SER 222 HA 0.04 0.15 0.47 -0.75 4.49 4.39 1xi9A1 SER 222 HB2 0.01 0.10 0.05 -0.04 3.95 4.07 1xi9A1 SER 222 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 1xi9A1 LEU 223 H 0.02 0.25 -0.44 -0.55 8.37 7.65 1xi9A1 LEU 223 HA 0.01 0.15 0.57 -0.75 4.35 4.33 1xi9A1 LEU 223 HB2 0.01 0.02 0.01 -0.04 1.64 1.63 1xi9A1 LEU 223 HB3 0.00 -0.07 -0.00 -0.04 1.64 1.53 1xi9A1 LEU 223 HG -0.01 0.09 -0.14 -0.04 1.64 1.55 1xi9A1 LEU 223 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 1xi9A1 LEU 223 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1xi9A1 THR 224 H 0.03 0.30 -0.03 -0.55 8.28 8.03 1xi9A1 THR 224 HA 0.02 -0.09 0.38 -0.75 4.39 3.94 1xi9A1 THR 224 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 1xi9A1 THR 224 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 1xi9A1 LYS 225 H 0.02 -0.09 0.19 -0.55 8.42 7.98 1xi9A1 LYS 225 HA 0.02 0.25 0.84 -0.75 4.32 4.67 1xi9A1 LYS 225 HB2 0.01 -0.14 0.18 -0.04 1.87 1.88 1xi9A1 LYS 225 HB3 0.01 0.01 0.04 -0.04 1.79 1.82 1xi9A1 LYS 225 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1xi9A1 LYS 225 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1xi9A1 LYS 225 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1xi9A1 LYS 225 HD3 0.01 0.25 -0.25 -0.04 1.68 1.65 1xi9A1 LYS 225 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1xi9A1 LYS 225 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1xi9A1 ASP 226 H 0.02 0.01 0.18 -0.55 8.40 8.06 1xi9A1 ASP 226 HA 0.02 0.19 0.77 -0.75 4.63 4.86 1xi9A1 ASP 226 HB2 0.01 -0.02 0.07 -0.04 2.71 2.74 1xi9A1 ASP 226 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1xi9A1 VAL 227 H 0.02 -0.13 0.01 -0.55 8.24 7.60 1xi9A1 VAL 227 HA 0.03 0.22 0.32 -0.75 4.13 3.96 1xi9A1 VAL 227 HB 0.03 -0.12 0.08 -0.04 2.12 2.07 1xi9A1 VAL 227 HG13 0.04 0.07 -0.13 -0.04 0.97 0.91 1xi9A1 VAL 227 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1xi9A1 PRO 228 HA 0.06 0.27 0.74 -0.51 4.44 5.00 1xi9A1 PRO 228 HB2 0.07 -0.01 -0.04 -0.04 2.28 2.27 1xi9A1 PRO 228 HB3 0.05 -0.13 0.09 -0.04 2.02 1.99 1xi9A1 PRO 228 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 1xi9A1 PRO 228 HG3 0.04 0.03 -0.02 -0.04 2.03 2.03 1xi9A1 PRO 228 HD2 0.04 0.17 0.07 -0.04 3.68 3.92 1xi9A1 PRO 228 HD3 0.03 0.30 0.22 -0.04 3.65 4.15 1xi9A1 VAL 229 H 0.08 0.63 0.37 -0.55 8.24 8.76 1xi9A1 VAL 229 HA 0.03 0.29 1.13 -0.75 4.13 4.83 1xi9A1 VAL 229 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 1xi9A1 VAL 229 HG13 -0.02 -0.06 -0.26 -0.04 0.97 0.59 1xi9A1 VAL 229 HG23 0.03 0.07 -0.27 -0.04 0.95 0.75 1xi9A1 ILE 230 H -0.01 0.85 0.41 -0.55 8.25 8.95 1xi9A1 ILE 230 HA -0.20 0.29 1.08 -0.75 4.18 4.60 1xi9A1 ILE 230 HB -0.05 -0.06 0.21 -0.04 1.89 1.95 1xi9A1 ILE 230 HG12 0.26 0.01 -0.12 -0.04 1.49 1.59 1xi9A1 ILE 230 HG13 0.09 -0.02 -0.19 -0.04 1.21 1.05 1xi9A1 ILE 230 HG23 -0.27 -0.00 -0.13 -0.04 0.93 0.49 1xi9A1 ILE 230 HD13 0.10 0.01 -0.11 -0.04 0.88 0.84 1xi9A1 VAL 231 H -0.53 0.61 0.34 -0.55 8.24 8.10 1xi9A1 VAL 231 HA -0.25 0.20 0.96 -0.75 4.13 4.29 1xi9A1 VAL 231 HB -1.61 -0.01 0.05 -0.04 2.12 0.51 1xi9A1 VAL 231 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.63 1xi9A1 VAL 231 HG23 -0.20 0.01 -0.14 -0.04 0.95 0.57 1xi9A1 MET 232 H -0.20 0.70 0.49 -0.55 8.47 8.92 1xi9A1 MET 232 HA -0.28 0.32 1.18 -0.75 4.52 4.99 1xi9A1 MET 232 HB2 -0.15 -0.12 0.15 -0.04 2.15 1.99 1xi9A1 MET 232 HB3 -0.19 -0.05 0.11 -0.04 2.03 1.86 1xi9A1 MET 232 HG2 -0.20 0.06 -0.13 -0.04 2.63 2.31 1xi9A1 MET 232 HG3 -0.19 0.02 -0.36 -0.04 2.56 2.00 1xi9A1 MET 232 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.88 1xi9A1 ASN 233 H -0.54 0.79 0.40 -0.55 8.53 8.63 1xi9A1 ASN 233 HA -0.30 -0.05 0.45 -0.75 4.76 4.11 1xi9A1 ASN 233 HB2 -0.28 0.05 -0.44 -0.04 2.88 2.17 1xi9A1 ASN 233 HB3 -0.88 0.04 -0.11 -0.04 2.79 1.80 1xi9A1 ASN 233 HD21 -0.05 0.07 0.01 -0.04 7.03 7.02 1xi9A1 ASN 233 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1xi9A1 GLY 234 H -0.19 0.34 0.22 -0.55 8.43 8.26 1xi9A1 GLY 234 HA2 -0.11 0.13 0.33 -0.51 4.01 3.85 1xi9A1 GLY 234 HA3 -0.13 -0.00 0.76 -0.51 4.01 4.12 1xi9A1 LEU 235 H -0.02 0.63 0.35 -0.55 8.37 8.78 1xi9A1 LEU 235 HA 0.10 0.18 0.46 -0.75 4.35 4.34 1xi9A1 LEU 235 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 1xi9A1 LEU 235 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1xi9A1 LEU 235 HG -0.01 0.02 -0.07 -0.04 1.64 1.54 1xi9A1 LEU 235 HD13 0.20 0.01 -0.08 -0.04 0.93 1.02 1xi9A1 LEU 235 HD23 -0.47 0.00 -0.15 -0.04 0.89 0.23 1xi9A1 SER 236 H -0.05 0.08 -0.09 -0.55 8.46 7.85 1xi9A1 SER 236 HA -0.07 0.04 -0.34 -0.75 4.49 3.36 1xi9A1 SER 236 HB2 -0.09 -0.04 0.06 -0.04 3.95 3.84 1xi9A1 SER 236 HB3 -0.04 0.08 -0.00 -0.04 3.93 3.93 1xi9A1 LYS 237 H -0.16 0.07 -0.23 -0.55 8.42 7.55 1xi9A1 LYS 237 HA -0.21 0.25 0.86 -0.75 4.32 4.47 1xi9A1 LYS 237 HB2 -0.43 0.13 0.02 -0.04 1.87 1.55 1xi9A1 LYS 237 HB3 -0.16 0.09 -0.05 -0.04 1.79 1.62 1xi9A1 LYS 237 HG2 -0.30 -0.16 -0.15 -0.04 1.46 0.81 1xi9A1 LYS 237 HG3 -0.70 0.04 -0.12 -0.04 1.46 0.64 1xi9A1 LYS 237 HD2 0.35 0.06 -0.04 -0.04 1.69 2.03 1xi9A1 LYS 237 HD3 0.02 -0.03 -0.42 -0.04 1.68 1.21 1xi9A1 LYS 237 HE2 0.38 -0.02 -0.01 -0.04 2.99 3.29 1xi9A1 LYS 237 HE3 0.35 0.37 0.12 -0.04 2.99 3.78 1xi9A1 VAL 238 H -0.22 0.18 0.13 -0.55 8.24 7.78 1xi9A1 VAL 238 HA -0.40 0.13 0.40 -0.75 4.13 3.50 1xi9A1 VAL 238 HB -0.21 0.03 0.15 -0.04 2.12 2.05 1xi9A1 VAL 238 HG13 -0.56 0.02 -0.06 -0.04 0.97 0.34 1xi9A1 VAL 238 HG23 -0.19 0.04 0.06 -0.04 0.95 0.81 1xi9A1 TYR 239 H -0.02 0.01 -0.41 -0.55 8.29 7.32 1xi9A1 TYR 239 HA 0.22 0.23 0.80 -0.75 4.56 5.05 1xi9A1 TYR 239 HB2 -0.07 0.07 0.07 -0.04 3.06 3.09 1xi9A1 TYR 239 HB3 -0.06 -0.02 0.10 -0.04 2.98 2.96 1xi9A1 TYR 239 HD2 0.01 -0.04 0.02 -0.04 7.15 7.10 1xi9A1 TYR 239 HE2 0.11 0.16 -0.14 -0.04 6.85 6.94 1xi9A1 PHE 240 H -0.50 0.15 -0.59 -0.55 8.34 6.83 1xi9A1 PHE 240 HA -0.07 0.09 0.24 -0.75 4.62 4.13 1xi9A1 PHE 240 HB2 0.01 0.13 -0.53 -0.04 3.15 2.72 1xi9A1 PHE 240 HB3 -0.06 -0.06 -0.22 -0.04 3.06 2.68 1xi9A1 PHE 240 HD2 0.03 -0.08 -0.26 -0.04 7.28 6.93 1xi9A1 PHE 240 HE2 -0.10 -0.01 -0.05 -0.04 7.38 7.18 1xi9A1 PHE 240 HZ 0.05 -0.03 -0.07 -0.04 7.32 7.24 1xi9A1 ALA 241 H -0.15 0.30 -0.31 -0.55 8.40 7.69 1xi9A1 ALA 241 HA -0.72 0.19 0.76 -0.75 4.34 3.81 1xi9A1 ALA 241 HB3 -0.86 0.02 -0.07 -0.04 1.41 0.46 1xi9A1 THR 242 H -0.12 0.29 -0.12 -0.55 8.28 7.77 1xi9A1 THR 242 HA -0.02 -0.06 0.46 -0.75 4.39 4.01 1xi9A1 THR 242 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 1xi9A1 THR 242 HG23 0.01 0.04 0.09 -0.04 1.22 1.32 1xi9A1 GLY 243 H -0.06 0.14 -0.18 -0.55 8.43 7.78 1xi9A1 GLY 243 HA2 0.09 0.13 0.38 -0.51 4.01 4.10 1xi9A1 GLY 243 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 1xi9A1 TRP 244 H 0.17 0.28 -0.56 -0.55 7.97 7.31 1xi9A1 TRP 244 HA 0.12 0.20 0.68 -0.75 4.62 4.87 1xi9A1 TRP 244 HB2 0.09 0.05 0.02 -0.04 3.23 3.36 1xi9A1 TRP 244 HB3 0.18 -0.03 0.02 -0.04 3.23 3.35 1xi9A1 TRP 244 HD1 0.06 0.04 -0.46 -0.04 7.22 6.81 1xi9A1 TRP 244 HE1 -0.05 0.04 -0.06 -0.04 10.20 10.09 1xi9A1 TRP 244 HE3 0.09 -0.02 -0.05 -0.04 7.59 7.56 1xi9A1 TRP 244 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 1xi9A1 TRP 244 HZ3 0.06 -0.01 -0.13 -0.04 7.13 7.01 1xi9A1 TRP 244 HH2 0.09 -0.06 -0.34 -0.04 7.19 6.84 1xi9A1 ARG 245 H 0.18 0.21 -0.14 -0.55 8.46 8.16 1xi9A1 ARG 245 HA 0.08 -0.04 0.24 -0.75 4.34 3.87 1xi9A1 ARG 245 HB2 0.10 0.12 0.05 -0.04 1.90 2.13 1xi9A1 ARG 245 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 1xi9A1 ARG 245 HG2 0.13 0.11 -0.50 -0.04 1.67 1.37 1xi9A1 ARG 245 HG3 0.07 0.03 -0.10 -0.04 1.67 1.63 1xi9A1 ARG 245 HD2 0.09 0.19 0.05 -0.04 3.22 3.50 1xi9A1 ARG 245 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 1xi9A1 LEU 246 H 0.11 0.12 0.01 -0.55 8.37 8.06 1xi9A1 LEU 246 HA 0.05 0.30 1.11 -0.75 4.35 5.06 1xi9A1 LEU 246 HB2 0.11 0.09 -0.22 -0.04 1.64 1.59 1xi9A1 LEU 246 HB3 0.10 -0.08 -0.02 -0.04 1.64 1.60 1xi9A1 LEU 246 HG 0.04 0.05 0.26 -0.04 1.64 1.95 1xi9A1 LEU 246 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1xi9A1 LEU 246 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 1xi9A1 GLY 247 H 0.03 0.74 0.37 -0.55 8.43 9.03 1xi9A1 GLY 247 HA2 -0.01 -0.03 0.67 -0.51 4.01 4.12 1xi9A1 GLY 247 HA3 -0.08 -0.05 0.43 -0.51 4.01 3.80 1xi9A1 TYR 248 H -0.29 0.63 0.37 -0.55 8.29 8.45 1xi9A1 TYR 248 HA -0.03 0.13 0.76 -0.75 4.56 4.66 1xi9A1 TYR 248 HB2 0.00 0.20 0.01 -0.04 3.06 3.23 1xi9A1 TYR 248 HB3 -0.02 0.04 -0.11 -0.04 2.98 2.85 1xi9A1 TYR 248 HD2 0.06 0.04 -0.44 -0.04 7.15 6.76 1xi9A1 TYR 248 HE2 0.14 0.02 -0.24 -0.04 6.85 6.72 1xi9A1 MET 249 H 0.08 0.84 0.43 -0.55 8.47 9.28 1xi9A1 MET 249 HA -0.18 0.29 1.02 -0.75 4.52 4.90 1xi9A1 MET 249 HB2 -0.31 0.06 0.11 -0.04 2.15 1.96 1xi9A1 MET 249 HB3 -0.15 -0.14 -0.02 -0.04 2.03 1.68 1xi9A1 MET 249 HG2 -0.07 0.03 0.04 -0.04 2.63 2.59 1xi9A1 MET 249 HG3 -0.45 0.04 -0.30 -0.04 2.56 1.80 1xi9A1 MET 249 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.91 1xi9A1 TYR 250 H -0.51 0.52 0.40 -0.55 8.29 8.15 1xi9A1 TYR 250 HA -0.38 0.29 0.57 -0.75 4.56 4.28 1xi9A1 TYR 250 HB2 -0.02 0.06 0.03 -0.04 3.06 3.10 1xi9A1 TYR 250 HB3 -0.02 0.00 -0.01 -0.04 2.98 2.92 1xi9A1 TYR 250 HD2 0.11 0.04 -0.41 -0.04 7.15 6.84 1xi9A1 TYR 250 HE2 0.13 -0.01 -0.22 -0.04 6.85 6.71 1xi9A1 PHE 251 H 0.29 0.46 0.27 -0.55 8.34 8.80 1xi9A1 PHE 251 HA 0.04 0.26 1.08 -0.75 4.62 5.24 1xi9A1 PHE 251 HB2 0.06 -0.02 0.11 -0.04 3.15 3.26 1xi9A1 PHE 251 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.96 1xi9A1 PHE 251 HD2 0.03 0.07 -0.05 -0.04 7.28 7.30 1xi9A1 PHE 251 HE2 0.01 0.03 -0.21 -0.04 7.38 7.17 1xi9A1 PHE 251 HZ -0.00 0.02 -0.15 -0.04 7.32 7.14 1xi9A1 VAL 252 H 0.14 0.85 0.31 -0.55 8.24 8.99 1xi9A1 VAL 252 HA 0.16 0.12 0.78 -0.75 4.13 4.44 1xi9A1 VAL 252 HB 0.09 -0.08 0.33 -0.04 2.12 2.42 1xi9A1 VAL 252 HG13 0.09 0.07 0.02 -0.04 0.97 1.11 1xi9A1 VAL 252 HG23 0.19 -0.01 -0.06 -0.04 0.95 1.03 1xi9A1 ASP 253 H 0.11 0.24 -0.14 -0.55 8.40 8.06 1xi9A1 ASP 253 HA 0.06 0.17 0.62 -0.75 4.63 4.72 1xi9A1 ASP 253 HB2 0.13 0.08 -0.43 -0.04 2.71 2.45 1xi9A1 ASP 253 HB3 0.10 0.07 -0.06 -0.04 2.70 2.76 1xi9A1 PRO 254 HA 0.03 0.10 0.40 -0.51 4.44 4.46 1xi9A1 PRO 254 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 1xi9A1 PRO 254 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1xi9A1 PRO 254 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 1xi9A1 PRO 254 HG3 0.03 0.13 0.05 -0.04 2.03 2.21 1xi9A1 PRO 254 HD2 0.04 0.18 0.05 -0.04 3.68 3.91 1xi9A1 PRO 254 HD3 0.05 0.12 0.01 -0.04 3.65 3.80 1xi9A1 GLU 255 H 0.02 0.13 -0.22 -0.55 8.60 7.98 1xi9A1 GLU 255 HA 0.01 0.18 0.49 -0.75 4.29 4.21 1xi9A1 GLU 255 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 1xi9A1 GLU 255 HB3 0.01 0.04 0.11 -0.04 1.99 2.10 1xi9A1 GLU 255 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1xi9A1 GLU 255 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 1xi9A1 ASN 256 H 0.01 0.43 -0.57 -0.55 8.53 7.85 1xi9A1 ASN 256 HA -0.03 0.02 0.25 -0.75 4.76 4.24 1xi9A1 ASN 256 HB2 -0.02 0.14 -0.13 -0.04 2.88 2.83 1xi9A1 ASN 256 HB3 -0.04 -0.10 0.20 -0.04 2.79 2.80 1xi9A1 ASN 256 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1xi9A1 ASN 256 HD22 -0.00 0.09 -0.20 -0.04 7.74 7.58 1xi9A1 LYS 257 H 0.00 0.05 -0.34 -0.55 8.42 7.58 1xi9A1 LYS 257 HA -0.00 0.14 0.47 -0.75 4.32 4.18 1xi9A1 LYS 257 HB2 0.02 -0.07 0.04 -0.04 1.87 1.82 1xi9A1 LYS 257 HB3 0.01 0.10 -0.00 -0.04 1.79 1.87 1xi9A1 LEU 258 H -0.02 0.03 -0.32 -0.55 8.37 7.52 1xi9A1 LEU 258 HA -0.02 0.25 0.72 -0.75 4.35 4.55 1xi9A1 LEU 258 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1xi9A1 LEU 258 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.59 1xi9A1 LEU 258 HG 0.04 -0.03 -0.13 -0.04 1.64 1.48 1xi9A1 LEU 258 HD13 0.17 0.01 -0.16 -0.04 0.93 0.90 1xi9A1 LEU 258 HD23 0.05 0.05 -0.04 -0.04 0.89 0.90 1xi9A1 SER 259 H -0.05 0.55 -0.46 -0.55 8.46 7.95 1xi9A1 SER 259 HA -0.12 0.01 0.24 -0.75 4.49 3.86 1xi9A1 SER 259 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.87 1xi9A1 SER 259 HB3 -0.05 0.14 0.17 -0.04 3.93 4.15 1xi9A1 GLU 260 H -0.04 0.20 -0.12 -0.55 8.60 8.09 1xi9A1 GLU 260 HA -0.04 0.06 0.49 -0.75 4.29 4.05 1xi9A1 GLU 260 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1xi9A1 GLU 260 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1xi9A1 GLU 260 HG2 -0.02 0.08 -0.16 -0.04 2.34 2.20 1xi9A1 GLU 260 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1xi9A1 VAL 261 H -0.04 0.09 -0.20 -0.55 8.24 7.53 1xi9A1 VAL 261 HA -0.02 0.19 0.51 -0.75 4.13 4.06 1xi9A1 VAL 261 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1xi9A1 VAL 261 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1xi9A1 VAL 261 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 1xi9A1 ARG 262 H -0.16 0.86 -0.03 -0.55 8.46 8.58 1xi9A1 ARG 262 HA -0.23 -0.00 0.35 -0.75 4.34 3.71 1xi9A1 ARG 262 HB2 -0.25 0.08 0.07 -0.04 1.90 1.76 1xi9A1 ARG 262 HB3 -0.37 -0.02 -0.04 -0.04 1.80 1.34 1xi9A1 ARG 262 HG2 -1.80 -0.02 -0.07 -0.04 1.67 -0.26 1xi9A1 ARG 262 HG3 -0.54 0.09 -0.05 -0.04 1.67 1.14 1xi9A1 ARG 262 HD2 -0.57 -0.08 -0.13 -0.04 3.22 2.40 1xi9A1 ARG 262 HD3 -0.30 -0.06 -0.28 -0.04 3.22 2.53 1xi9A1 GLU 263 H -0.09 0.56 -0.17 -0.55 8.60 8.36 1xi9A1 GLU 263 HA -0.05 -0.03 0.42 -0.75 4.29 3.89 1xi9A1 GLU 263 HB2 -0.05 0.16 0.18 -0.04 2.09 2.34 1xi9A1 GLU 263 HB3 -0.04 0.12 0.15 -0.04 1.99 2.18 1xi9A1 GLU 263 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1xi9A1 GLU 263 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.27 1xi9A1 ALA 264 H -0.04 0.57 -0.17 -0.55 8.40 8.22 1xi9A1 ALA 264 HA -0.02 -0.03 0.53 -0.75 4.34 4.06 1xi9A1 ALA 264 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1xi9A1 ILE 265 H -0.02 0.60 -0.12 -0.55 8.25 8.17 1xi9A1 ILE 265 HA 0.00 0.04 0.40 -0.75 4.18 3.87 1xi9A1 ILE 265 HB 0.05 0.12 0.12 -0.04 1.89 2.13 1xi9A1 ILE 265 HG12 0.02 0.06 -0.18 -0.04 1.49 1.35 1xi9A1 ILE 265 HG13 0.03 0.19 -0.02 -0.04 1.21 1.36 1xi9A1 ILE 265 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.75 1xi9A1 ILE 265 HD13 0.18 -0.04 -0.17 -0.04 0.88 0.80 1xi9A1 ASP 266 H -0.01 0.51 -0.22 -0.55 8.40 8.13 1xi9A1 ASP 266 HA 0.01 0.00 0.40 -0.75 4.63 4.30 1xi9A1 ASP 266 HB2 -0.02 0.16 0.15 -0.04 2.71 2.96 1xi9A1 ASP 266 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.55 1xi9A1 ARG 267 H -0.01 0.51 -0.08 -0.55 8.46 8.32 1xi9A1 ARG 267 HA -0.01 -0.02 0.52 -0.75 4.34 4.08 1xi9A1 ARG 267 HB2 -0.01 0.21 0.18 -0.04 1.90 2.24 1xi9A1 ARG 267 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.71 1xi9A1 ARG 267 HG2 -0.01 -0.08 0.07 -0.04 1.67 1.60 1xi9A1 ARG 267 HG3 -0.01 0.25 0.11 -0.04 1.67 1.98 1xi9A1 ARG 267 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1xi9A1 ARG 267 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1xi9A1 LEU 268 H -0.00 0.53 -0.20 -0.55 8.37 8.15 1xi9A1 LEU 268 HA 0.01 -0.00 0.41 -0.75 4.35 4.01 1xi9A1 LEU 268 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1xi9A1 LEU 268 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 1xi9A1 LEU 268 HG -0.01 0.28 0.03 -0.04 1.64 1.90 1xi9A1 LEU 268 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1xi9A1 LEU 268 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 1xi9A1 ALA 269 H 0.01 0.75 -0.01 -0.55 8.40 8.60 1xi9A1 ALA 269 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1xi9A1 ALA 269 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1xi9A1 ARG 270 H -0.00 0.42 -0.42 -0.55 8.46 7.90 1xi9A1 ARG 270 HA -0.02 0.04 0.38 -0.75 4.34 3.99 1xi9A1 ARG 270 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 1xi9A1 ARG 270 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1xi9A1 ARG 270 HG2 -0.01 -0.10 0.04 -0.04 1.67 1.56 1xi9A1 ARG 270 HG3 -0.01 0.23 0.04 -0.04 1.67 1.90 1xi9A1 ARG 270 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1xi9A1 ARG 270 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1xi9A1 ILE 271 H -0.01 0.42 -0.08 -0.55 8.25 8.03 1xi9A1 ILE 271 HA -0.02 0.02 0.42 -0.75 4.18 3.84 1xi9A1 ILE 271 HB -0.00 -0.06 0.10 -0.04 1.89 1.88 1xi9A1 ILE 271 HG12 0.00 0.20 0.15 -0.04 1.49 1.80 1xi9A1 ILE 271 HG13 0.01 0.00 -0.19 -0.04 1.21 0.98 1xi9A1 ILE 271 HG23 -0.00 0.04 0.06 -0.04 0.93 0.99 1xi9A1 ILE 271 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1xi9A1 ARG 272 H -0.01 0.35 -0.46 -0.55 8.46 7.78 1xi9A1 ARG 272 HA -0.01 0.08 0.68 -0.75 4.34 4.33 1xi9A1 ARG 272 HB2 0.01 -0.07 0.07 -0.04 1.90 1.86 1xi9A1 ARG 272 HB3 0.01 0.13 0.02 -0.04 1.80 1.91 1xi9A1 ARG 272 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1xi9A1 ARG 272 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 1xi9A1 ARG 272 HD2 0.00 0.23 -0.03 -0.04 3.22 3.38 1xi9A1 ARG 272 HD3 -0.01 -0.02 -0.62 -0.04 3.22 2.54 1xi9A1 LEU 273 H -0.06 0.33 -0.46 -0.55 8.37 7.64 1xi9A1 LEU 273 HA -0.13 0.06 0.41 -0.75 4.35 3.93 1xi9A1 LEU 273 HB2 -0.16 0.09 0.18 -0.04 1.64 1.71 1xi9A1 LEU 273 HB3 -0.47 -0.08 0.03 -0.04 1.64 1.08 1xi9A1 LEU 273 HG -0.13 0.04 -0.35 -0.04 1.64 1.15 1xi9A1 LEU 273 HD13 -0.39 -0.03 -0.03 -0.04 0.93 0.45 1xi9A1 LEU 273 HD23 -0.23 0.02 0.01 -0.04 0.89 0.65 1xi9A1 CYS 274 H -0.02 0.46 0.31 -0.55 8.50 8.71 1xi9A1 CYS 274 HA 0.01 0.13 0.46 -0.75 4.58 4.43 1xi9A1 CYS 274 HB2 0.06 -0.02 -0.02 -0.04 2.97 2.95 1xi9A1 CYS 274 HB3 0.03 0.24 -0.23 -0.04 2.97 2.97 1xi9A1 PRO 275 HA 0.04 0.12 0.69 -0.51 4.44 4.78 1xi9A1 PRO 275 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1xi9A1 PRO 275 HB3 0.02 -0.12 -0.17 -0.04 2.02 1.71 1xi9A1 PRO 275 HG2 0.01 -0.02 -0.16 -0.04 2.03 1.82 1xi9A1 PRO 275 HG3 0.02 0.12 -0.39 -0.04 2.03 1.74 1xi9A1 PRO 275 HD2 0.03 0.08 0.08 -0.04 3.68 3.82 1xi9A1 PRO 275 HD3 0.02 0.29 0.07 -0.04 3.65 3.99 1xi9A1 ASN 276 H 0.03 0.11 0.13 -0.55 8.53 8.26 1xi9A1 ASN 276 HA 0.03 0.09 0.38 -0.75 4.76 4.50 1xi9A1 ASN 276 HB2 0.04 0.08 0.14 -0.04 2.88 3.10 1xi9A1 ASN 276 HB3 0.01 0.01 0.12 -0.04 2.79 2.88 1xi9A1 ASN 276 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 1xi9A1 ASN 276 HD22 0.05 0.07 0.05 -0.04 7.74 7.87 1xi9A1 THR 277 H -0.01 0.18 0.17 -0.55 8.28 8.07 1xi9A1 THR 277 HA -0.01 0.06 0.62 -0.75 4.39 4.31 1xi9A1 THR 277 HB -0.08 0.07 0.17 -0.04 4.32 4.43 1xi9A1 THR 277 HG23 -0.08 -0.05 -0.14 -0.04 1.22 0.91 1xi9A1 PRO 278 HA 0.00 0.05 0.42 -0.51 4.44 4.41 1xi9A1 PRO 278 HB2 -0.12 0.03 0.02 -0.04 2.28 2.17 1xi9A1 PRO 278 HB3 -0.06 0.10 0.04 -0.04 2.02 2.05 1xi9A1 PRO 278 HG2 -0.01 -0.07 0.08 -0.04 2.03 1.98 1xi9A1 PRO 278 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 1xi9A1 PRO 278 HD2 -0.05 -0.10 0.25 -0.04 3.68 3.74 1xi9A1 PRO 278 HD3 -0.09 0.45 0.29 -0.04 3.65 4.26 1xi9A1 ALA 279 H -0.43 0.16 -0.34 -0.55 8.40 7.26 1xi9A1 ALA 279 HA -1.45 0.02 0.38 -0.75 4.34 2.53 1xi9A1 ALA 279 HB3 -0.24 0.03 -0.01 -0.04 1.41 1.15 1xi9A1 GLN 280 H -0.18 0.55 -0.40 -0.55 8.47 7.90 1xi9A1 GLN 280 HA -0.15 0.01 0.54 -0.75 4.36 4.00 1xi9A1 GLN 280 HB2 -0.21 0.26 0.17 -0.04 2.15 2.33 1xi9A1 GLN 280 HB3 -0.25 -0.15 0.08 -0.04 2.02 1.65 1xi9A1 GLN 280 HG2 -0.08 -0.09 0.04 -0.04 2.40 2.23 1xi9A1 GLN 280 HG3 -0.09 0.37 0.12 -0.04 2.39 2.75 1xi9A1 GLN 280 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1xi9A1 GLN 280 HE22 -0.02 0.49 -0.14 -0.04 7.69 7.98 1xi9A1 PHE 281 H 0.00 0.43 -0.08 -0.55 8.34 8.13 1xi9A1 PHE 281 HA -0.13 0.02 0.66 -0.75 4.62 4.42 1xi9A1 PHE 281 HB2 -0.22 0.23 0.17 -0.04 3.15 3.29 1xi9A1 PHE 281 HB3 -0.14 0.01 0.02 -0.04 3.06 2.91 1xi9A1 PHE 281 HD2 -0.19 0.05 0.05 -0.04 7.28 7.14 1xi9A1 PHE 281 HE2 -0.26 0.02 -0.03 -0.04 7.38 7.07 1xi9A1 PHE 281 HZ -0.46 0.00 -0.01 -0.04 7.32 6.81 1xi9A1 ALA 282 H -0.20 0.32 -0.19 -0.55 8.40 7.78 1xi9A1 ALA 282 HA 0.03 0.06 0.53 -0.75 4.34 4.21 1xi9A1 ALA 282 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 1xi9A1 ALA 283 H -0.08 0.42 -0.25 -0.55 8.40 7.94 1xi9A1 ALA 283 HA -0.08 -0.00 0.37 -0.75 4.34 3.88 1xi9A1 ALA 283 HB3 -0.08 0.05 0.06 -0.04 1.41 1.40 1xi9A1 ILE 284 H -0.11 0.49 -0.19 -0.55 8.25 7.89 1xi9A1 ILE 284 HA -0.07 0.00 0.45 -0.75 4.18 3.81 1xi9A1 ILE 284 HB -0.08 0.14 0.15 -0.04 1.89 2.06 1xi9A1 ILE 284 HG12 -0.16 -0.00 -0.15 -0.04 1.49 1.14 1xi9A1 ILE 284 HG13 -0.21 0.15 0.08 -0.04 1.21 1.19 1xi9A1 ILE 284 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1xi9A1 ILE 284 HD13 -0.43 -0.06 -0.11 -0.04 0.88 0.25 1xi9A1 ALA 285 H 0.03 0.44 -0.28 -0.55 8.40 8.05 1xi9A1 ALA 285 HA 0.12 0.02 0.37 -0.75 4.34 4.10 1xi9A1 ALA 285 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 1xi9A1 GLY 286 H 0.03 0.40 -0.24 -0.55 8.43 8.08 1xi9A1 GLY 286 HA2 0.27 0.02 0.49 -0.51 4.01 4.28 1xi9A1 GLY 286 HA3 0.08 -0.02 0.25 -0.51 4.01 3.81 1xi9A1 LEU 287 H 0.02 0.52 -0.07 -0.55 8.37 8.30 1xi9A1 LEU 287 HA 0.18 0.06 0.47 -0.75 4.35 4.31 1xi9A1 LEU 287 HB2 -0.04 0.03 0.08 -0.04 1.64 1.66 1xi9A1 LEU 287 HB3 -0.01 0.05 -0.10 -0.04 1.64 1.53 1xi9A1 LEU 287 HG -0.08 -0.06 -0.10 -0.04 1.64 1.36 1xi9A1 LEU 287 HD13 -0.14 -0.00 -0.19 -0.04 0.93 0.56 1xi9A1 LEU 287 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1xi9A1 THR 288 H 0.06 0.45 -0.05 -0.55 8.28 8.18 1xi9A1 THR 288 HA 0.04 0.09 0.55 -0.75 4.39 4.32 1xi9A1 THR 288 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 1xi9A1 THR 288 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 1xi9A1 GLY 289 H 0.16 0.13 -0.51 -0.55 8.43 7.66 1xi9A1 GLY 289 HA2 0.05 0.00 0.48 -0.51 4.01 4.03 1xi9A1 GLY 289 HA3 0.15 0.09 0.32 -0.51 4.01 4.06 1xi9A1 PRO 290 HA 0.05 0.14 0.60 -0.51 4.44 4.72 1xi9A1 PRO 290 HB2 0.01 -0.16 0.06 -0.04 2.28 2.16 1xi9A1 PRO 290 HB3 0.01 0.09 0.15 -0.04 2.02 2.23 1xi9A1 PRO 290 HG2 -0.09 -0.07 0.13 -0.04 2.03 1.95 1xi9A1 PRO 290 HG3 -0.04 0.06 0.12 -0.04 2.03 2.12 1xi9A1 PRO 290 HD2 -0.14 0.07 0.26 -0.04 3.68 3.83 1xi9A1 PRO 290 HD3 -0.02 0.19 0.21 -0.04 3.65 3.98 1xi9A1 MET 291 H 0.04 0.19 0.15 -0.55 8.47 8.30 1xi9A1 MET 291 HA 0.16 0.21 0.66 -0.75 4.52 4.80 1xi9A1 MET 291 HB2 -0.01 0.02 0.14 -0.04 2.15 2.25 1xi9A1 MET 291 HB3 -0.10 -0.04 0.22 -0.04 2.03 2.06 1xi9A1 MET 291 HG2 0.08 0.09 0.01 -0.04 2.63 2.77 1xi9A1 MET 291 HG3 0.02 0.00 0.04 -0.04 2.56 2.58 1xi9A1 MET 291 HE3 -0.16 -0.04 0.01 -0.04 2.10 1.87 1xi9A1 ASP 292 H 0.05 0.16 -0.42 -0.55 8.40 7.65 1xi9A1 ASP 292 HA -0.03 0.10 0.37 -0.75 4.63 4.32 1xi9A1 ASP 292 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1xi9A1 ASP 292 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1xi9A1 TYR 293 H 0.25 0.17 -0.08 -0.55 8.29 8.08 1xi9A1 TYR 293 HA -0.10 0.03 0.38 -0.75 4.56 4.12 1xi9A1 TYR 293 HB2 -0.02 0.03 0.11 -0.04 3.06 3.13 1xi9A1 TYR 293 HB3 0.13 -0.04 0.15 -0.04 2.98 3.17 1xi9A1 TYR 293 HD2 0.23 0.02 -0.07 -0.04 7.15 7.28 1xi9A1 TYR 293 HE2 0.36 0.13 0.02 -0.04 6.85 7.32 1xi9A1 LEU 294 H -0.83 0.27 -0.46 -0.55 8.37 6.81 1xi9A1 LEU 294 HA -0.10 0.05 0.39 -0.75 4.35 3.94 1xi9A1 LEU 294 HB2 -0.99 0.02 0.11 -0.04 1.64 0.74 1xi9A1 LEU 294 HB3 -0.41 0.20 0.14 -0.04 1.64 1.53 1xi9A1 LEU 294 HG -0.05 -0.01 -0.06 -0.04 1.64 1.49 1xi9A1 LEU 294 HD13 0.21 0.02 0.06 -0.04 0.93 1.18 1xi9A1 LEU 294 HD23 -0.15 0.01 0.02 -0.04 0.89 0.73 1xi9A1 LYS 295 H -0.15 0.40 -0.05 -0.55 8.42 8.07 1xi9A1 LYS 295 HA -0.02 0.08 0.48 -0.75 4.32 4.11 1xi9A1 LYS 295 HB2 -0.05 0.03 0.22 -0.04 1.87 2.03 1xi9A1 LYS 295 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.82 1xi9A1 LYS 295 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1xi9A1 LYS 295 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 1xi9A1 LYS 295 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1xi9A1 LYS 295 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1xi9A1 LYS 295 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1xi9A1 LYS 295 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 1xi9A1 GLU 296 H -0.09 0.31 -0.10 -0.55 8.60 8.18 1xi9A1 GLU 296 HA -0.01 0.04 0.45 -0.75 4.29 4.01 1xi9A1 GLU 296 HB2 -0.10 -0.02 0.13 -0.04 2.09 2.06 1xi9A1 GLU 296 HB3 -0.26 0.14 0.11 -0.04 1.99 1.95 1xi9A1 GLU 296 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 1xi9A1 GLU 296 HG3 -0.06 -0.02 0.07 -0.04 2.34 2.29 1xi9A1 TYR 297 H 0.01 0.24 -0.25 -0.55 8.29 7.75 1xi9A1 TYR 297 HA 0.07 0.06 0.56 -0.75 4.56 4.49 1xi9A1 TYR 297 HB2 0.08 0.07 0.19 -0.04 3.06 3.36 1xi9A1 TYR 297 HB3 0.18 -0.01 -0.01 -0.04 2.98 3.09 1xi9A1 TYR 297 HD2 -0.13 -0.01 -0.01 -0.04 7.15 6.95 1xi9A1 TYR 297 HE2 -0.18 0.15 0.06 -0.04 6.85 6.85 1xi9A1 MET 298 H 0.19 0.72 0.07 -0.55 8.47 8.91 1xi9A1 MET 298 HA 0.27 0.00 0.49 -0.75 4.52 4.53 1xi9A1 MET 298 HB2 0.09 0.07 0.21 -0.04 2.15 2.47 1xi9A1 MET 298 HB3 0.12 0.03 0.08 -0.04 2.03 2.22 1xi9A1 MET 298 HG2 0.10 0.09 0.10 -0.04 2.63 2.88 1xi9A1 MET 298 HG3 0.01 0.08 0.10 -0.04 2.56 2.72 1xi9A1 MET 298 HE3 -0.22 0.05 -0.09 -0.04 2.10 1.80 1xi9A1 LYS 299 H 0.12 0.37 -0.31 -0.55 8.42 8.04 1xi9A1 LYS 299 HA 0.09 0.04 0.50 -0.75 4.32 4.20 1xi9A1 LYS 299 HB2 0.06 0.17 0.19 -0.04 1.87 2.25 1xi9A1 LYS 299 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 1xi9A1 LYS 300 H 0.14 0.36 -0.04 -0.55 8.42 8.32 1xi9A1 LYS 300 HA 0.07 -0.03 0.46 -0.75 4.32 4.06 1xi9A1 LYS 300 HB2 0.19 0.16 0.17 -0.04 1.87 2.34 1xi9A1 LYS 300 HB3 0.07 -0.04 0.04 -0.04 1.79 1.82 1xi9A1 LYS 300 HG2 0.02 -0.08 0.10 -0.04 1.46 1.46 1xi9A1 LYS 300 HG3 0.07 0.19 0.19 -0.04 1.46 1.87 1xi9A1 LYS 300 HD2 -0.09 -0.06 0.07 -0.04 1.69 1.56 1xi9A1 LYS 300 HD3 -0.04 -0.04 0.07 -0.04 1.68 1.63 1xi9A1 LYS 300 HE2 0.15 -0.01 0.07 -0.04 2.99 3.15 1xi9A1 LYS 300 HE3 -0.33 0.02 0.06 -0.04 2.99 2.70 1xi9A1 LEU 301 H 0.28 0.51 -0.16 -0.55 8.37 8.45 1xi9A1 LEU 301 HA 0.32 0.08 0.46 -0.75 4.35 4.46 1xi9A1 LEU 301 HB2 0.41 0.06 0.11 -0.04 1.64 2.18 1xi9A1 LEU 301 HB3 0.57 0.01 -0.08 -0.04 1.64 2.11 1xi9A1 LEU 301 HG 0.39 0.06 -0.00 -0.04 1.64 2.04 1xi9A1 LEU 301 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 1xi9A1 LEU 301 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1xi9A1 LYS 302 H 0.20 0.68 -0.08 -0.55 8.42 8.67 1xi9A1 LYS 302 HA -0.46 0.03 0.50 -0.75 4.32 3.64 1xi9A1 LYS 302 HB2 0.23 0.15 0.17 -0.04 1.87 2.38 1xi9A1 LYS 302 HB3 0.06 0.04 0.15 -0.04 1.79 2.00 1xi9A1 LYS 302 HG2 -0.06 -0.08 -0.07 -0.04 1.46 1.21 1xi9A1 LYS 302 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 1xi9A1 LYS 302 HD2 0.15 0.09 0.03 -0.04 1.69 1.93 1xi9A1 LYS 302 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1xi9A1 LYS 302 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 1xi9A1 LYS 302 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1xi9A1 GLU 303 H 0.02 0.54 -0.08 -0.55 8.60 8.53 1xi9A1 GLU 303 HA -0.03 0.03 0.57 -0.75 4.29 4.10 1xi9A1 GLU 303 HB2 0.00 -0.06 0.12 -0.04 2.09 2.10 1xi9A1 GLU 303 HB3 0.01 0.04 0.13 -0.04 1.99 2.13 1xi9A1 GLU 303 HG2 0.03 0.13 0.19 -0.04 2.34 2.65 1xi9A1 GLU 303 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 1xi9A1 ARG 304 H 0.01 0.49 -0.20 -0.55 8.46 8.21 1xi9A1 ARG 304 HA 0.05 -0.07 0.54 -0.75 4.34 4.10 1xi9A1 ARG 304 HB2 0.20 0.09 0.21 -0.04 1.90 2.35 1xi9A1 ARG 304 HB3 0.21 0.14 0.09 -0.04 1.80 2.21 1xi9A1 ARG 304 HG2 0.06 -0.09 0.02 -0.04 1.67 1.62 1xi9A1 ARG 304 HG3 0.05 -0.12 0.08 -0.04 1.67 1.64 1xi9A1 ARG 304 HD2 0.22 -0.05 -0.17 -0.04 3.22 3.18 1xi9A1 ARG 304 HD3 0.11 0.29 -0.27 -0.04 3.22 3.32 1xi9A1 ARG 305 H -0.47 0.63 -0.08 -0.55 8.46 7.99 1xi9A1 ARG 305 HA -1.47 -0.01 0.43 -0.75 4.34 2.55 1xi9A1 ARG 305 HB2 -1.30 0.12 0.10 -0.04 1.90 0.79 1xi9A1 ARG 305 HB3 -0.72 0.06 0.18 -0.04 1.80 1.28 1xi9A1 ARG 305 HG2 -0.77 -0.06 -0.01 -0.04 1.67 0.78 1xi9A1 ARG 305 HG3 -0.83 0.06 -0.06 -0.04 1.67 0.79 1xi9A1 ARG 305 HD2 -0.36 -0.12 -0.27 -0.04 3.22 2.43 1xi9A1 ARG 305 HD3 -0.30 0.15 -0.03 -0.04 3.22 3.00 1xi9A1 ASP 306 H -0.25 0.69 -0.04 -0.55 8.40 8.25 1xi9A1 ASP 306 HA -0.08 -0.00 0.38 -0.75 4.63 4.17 1xi9A1 ASP 306 HB2 -0.03 0.08 0.19 -0.04 2.71 2.91 1xi9A1 ASP 306 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 1xi9A1 TYR 307 H 0.08 0.52 -0.24 -0.55 8.29 8.09 1xi9A1 TYR 307 HA 0.01 -0.01 0.44 -0.75 4.56 4.24 1xi9A1 TYR 307 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 1xi9A1 TYR 307 HB3 -0.01 0.09 0.16 -0.04 2.98 3.17 1xi9A1 TYR 307 HD2 0.03 0.03 -0.08 -0.04 7.15 7.08 1xi9A1 TYR 307 HE2 0.04 -0.01 -0.20 -0.04 6.85 6.64 1xi9A1 ILE 308 H 0.04 0.63 -0.06 -0.55 8.25 8.32 1xi9A1 ILE 308 HA -0.03 -0.00 0.40 -0.75 4.18 3.80 1xi9A1 ILE 308 HB 0.15 0.08 0.11 -0.04 1.89 2.19 1xi9A1 ILE 308 HG12 0.13 -0.03 -0.06 -0.04 1.49 1.49 1xi9A1 ILE 308 HG13 0.15 -0.04 -0.00 -0.04 1.21 1.28 1xi9A1 ILE 308 HG23 0.07 0.04 -0.07 -0.04 0.93 0.92 1xi9A1 ILE 308 HD13 0.23 -0.01 -0.13 -0.04 0.88 0.94 1xi9A1 TYR 309 H 0.05 0.55 -0.18 -0.55 8.29 8.17 1xi9A1 TYR 309 HA -0.03 0.01 0.38 -0.75 4.56 4.17 1xi9A1 TYR 309 HB2 -0.09 0.02 0.08 -0.04 3.06 3.04 1xi9A1 TYR 309 HB3 -0.10 0.11 0.12 -0.04 2.98 3.07 1xi9A1 TYR 309 HD2 -0.03 0.09 -0.16 -0.04 7.15 7.01 1xi9A1 TYR 309 HE2 -0.00 0.01 -0.19 -0.04 6.85 6.63 1xi9A1 LYS 310 H 0.03 0.53 -0.11 -0.55 8.42 8.31 1xi9A1 LYS 310 HA -0.18 -0.00 0.46 -0.75 4.32 3.85 1xi9A1 LYS 310 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 1xi9A1 LYS 310 HB3 -0.15 0.07 0.19 -0.04 1.79 1.86 1xi9A1 LYS 310 HG2 -0.09 0.01 -0.21 -0.04 1.46 1.13 1xi9A1 LYS 310 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.34 1xi9A1 LYS 310 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1xi9A1 LYS 310 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1xi9A1 LYS 310 HE2 -0.19 0.10 0.02 -0.04 2.99 2.88 1xi9A1 LYS 310 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1xi9A1 ARG 311 H -0.28 0.62 -0.03 -0.55 8.46 8.21 1xi9A1 ARG 311 HA -0.13 -0.02 0.31 -0.75 4.34 3.74 1xi9A1 ARG 311 HB2 -0.20 0.08 0.12 -0.04 1.90 1.85 1xi9A1 ARG 311 HB3 -0.07 -0.04 -0.05 -0.04 1.80 1.61 1xi9A1 ARG 311 HG2 -1.02 0.16 0.07 -0.04 1.67 0.84 1xi9A1 ARG 311 HG3 -0.58 -0.07 -0.06 -0.04 1.67 0.92 1xi9A1 ARG 311 HD2 -0.20 -0.02 -0.04 -0.04 3.22 2.92 1xi9A1 ARG 311 HD3 -0.21 -0.06 -0.03 -0.04 3.22 2.88 1xi9A1 LEU 312 H -0.06 0.61 -0.25 -0.55 8.37 8.12 1xi9A1 LEU 312 HA 0.13 0.01 0.32 -0.75 4.35 4.06 1xi9A1 LEU 312 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 1xi9A1 LEU 312 HB3 0.05 -0.08 -0.13 -0.04 1.64 1.44 1xi9A1 LEU 312 HG 0.12 0.01 -0.02 -0.04 1.64 1.72 1xi9A1 LEU 312 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.76 1xi9A1 LEU 312 HD23 0.30 -0.02 -0.09 -0.04 0.89 1.04 1xi9A1 ASN 313 H -0.20 0.49 -0.13 -0.55 8.53 8.15 1xi9A1 ASN 313 HA -0.09 0.11 0.58 -0.75 4.76 4.61 1xi9A1 ASN 313 HB2 -0.37 0.16 0.18 -0.04 2.88 2.81 1xi9A1 ASN 313 HB3 -0.19 -0.09 0.09 -0.04 2.79 2.56 1xi9A1 ASN 313 HD21 -0.69 0.10 0.03 -0.04 7.03 6.44 1xi9A1 ASN 313 HD22 -1.51 0.07 -0.01 -0.04 7.74 6.25 1xi9A1 GLU 314 H -0.08 0.41 -0.31 -0.55 8.60 8.07 1xi9A1 GLU 314 HA -0.04 0.10 0.79 -0.75 4.29 4.38 1xi9A1 GLU 314 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.09 1xi9A1 GLU 314 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 1xi9A1 GLU 314 HG2 -0.06 0.28 0.05 -0.04 2.34 2.57 1xi9A1 GLU 314 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.19 1xi9A1 ILE 315 H -0.01 0.38 -0.55 -0.55 8.25 7.53 1xi9A1 ILE 315 HA -0.01 0.13 0.90 -0.75 4.18 4.44 1xi9A1 ILE 315 HB 0.06 0.13 0.15 -0.04 1.89 2.19 1xi9A1 ILE 315 HG12 -0.00 -0.05 0.00 -0.04 1.49 1.40 1xi9A1 ILE 315 HG13 0.03 0.18 -0.15 -0.04 1.21 1.23 1xi9A1 ILE 315 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1xi9A1 ILE 315 HD13 0.12 -0.04 -0.08 -0.04 0.88 0.83 1xi9A1 PRO 316 HA -0.00 -0.03 0.47 -0.51 4.44 4.37 1xi9A1 PRO 316 HB2 -0.01 0.06 0.05 -0.04 2.28 2.35 1xi9A1 PRO 316 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1xi9A1 PRO 316 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1xi9A1 PRO 316 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 1xi9A1 PRO 316 HD2 -0.02 0.09 0.22 -0.04 3.68 3.92 1xi9A1 PRO 316 HD3 -0.01 0.33 0.09 -0.04 3.65 4.02 1xi9A1 GLY 317 H 0.01 0.10 0.21 -0.55 8.43 8.21 1xi9A1 GLY 317 HA2 0.04 -0.15 0.42 -0.51 4.01 3.81 1xi9A1 GLY 317 HA3 0.07 0.25 0.71 -0.51 4.01 4.53 1xi9A1 ILE 318 H 0.04 0.52 0.02 -0.55 8.25 8.28 1xi9A1 ILE 318 HA 0.06 0.21 1.02 -0.75 4.18 4.72 1xi9A1 ILE 318 HB 0.11 0.29 0.15 -0.04 1.89 2.39 1xi9A1 ILE 318 HG12 0.12 0.03 -0.36 -0.04 1.49 1.23 1xi9A1 ILE 318 HG13 0.27 -0.05 -0.10 -0.04 1.21 1.30 1xi9A1 ILE 318 HG23 0.20 -0.05 -0.15 -0.04 0.93 0.88 1xi9A1 ILE 318 HD13 0.38 -0.00 -0.06 -0.04 0.88 1.16 1xi9A1 SER 319 H -0.02 0.47 0.34 -0.55 8.46 8.69 1xi9A1 SER 319 HA -0.03 0.23 0.65 -0.75 4.49 4.58 1xi9A1 SER 319 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.96 1xi9A1 SER 319 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 1xi9A1 THR 320 H -0.02 0.30 0.17 -0.55 8.28 8.18 1xi9A1 THR 320 HA 0.11 0.04 0.60 -0.75 4.39 4.38 1xi9A1 THR 320 HB -0.02 0.01 -0.15 -0.04 4.32 4.11 1xi9A1 THR 320 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1xi9A1 THR 321 H 0.27 0.11 0.09 -0.55 8.28 8.21 1xi9A1 THR 321 HA 0.19 0.10 0.65 -0.75 4.39 4.57 1xi9A1 THR 321 HB 0.14 0.00 0.09 -0.04 4.32 4.51 1xi9A1 THR 321 HG23 0.02 -0.02 0.05 -0.04 1.22 1.23 1xi9A1 LYS 322 H 0.04 0.10 0.12 -0.55 8.42 8.12 1xi9A1 LYS 322 HA -0.22 0.21 0.81 -0.75 4.32 4.37 1xi9A1 LYS 322 HB2 -0.74 -0.03 0.07 -0.04 1.87 1.13 1xi9A1 LYS 322 HB3 -0.24 -0.05 0.13 -0.04 1.79 1.59 1xi9A1 LYS 322 HG2 -0.39 0.17 -0.09 -0.04 1.46 1.11 1xi9A1 LYS 322 HG3 -1.20 -0.01 -0.01 -0.04 1.46 0.19 1xi9A1 LYS 322 HD2 -0.22 -0.04 -0.04 -0.04 1.69 1.34 1xi9A1 LYS 322 HD3 -0.27 0.01 -0.05 -0.04 1.68 1.33 1xi9A1 LYS 322 HE2 -0.54 0.02 -0.02 -0.04 2.99 2.40 1xi9A1 LYS 322 HE3 -0.34 -0.03 -0.00 -0.04 2.99 2.58 1xi9A1 PRO 323 HA 0.09 0.05 0.45 -0.51 4.44 4.52 1xi9A1 PRO 323 HB2 0.18 -0.04 0.02 -0.04 2.28 2.39 1xi9A1 PRO 323 HB3 0.17 0.13 0.20 -0.04 2.02 2.47 1xi9A1 PRO 323 HG2 0.20 -0.01 0.05 -0.04 2.03 2.22 1xi9A1 PRO 323 HG3 0.15 0.02 0.17 -0.04 2.03 2.33 1xi9A1 PRO 323 HD2 -0.09 0.04 0.18 -0.04 3.68 3.77 1xi9A1 PRO 323 HD3 0.10 0.38 0.32 -0.04 3.65 4.40 1xi9A1 GLN 324 H 0.08 0.67 0.39 -0.55 8.47 9.07 1xi9A1 GLN 324 HA 0.18 0.10 0.90 -0.75 4.36 4.78 1xi9A1 GLN 324 HB2 0.05 -0.07 0.18 -0.04 2.15 2.27 1xi9A1 GLN 324 HB3 0.04 0.01 0.15 -0.04 2.02 2.17 1xi9A1 GLN 324 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 1xi9A1 GLN 324 HG3 0.04 0.18 -0.04 -0.04 2.39 2.53 1xi9A1 GLN 324 HE21 0.06 0.02 0.10 -0.04 6.97 7.11 1xi9A1 GLN 324 HE22 0.07 0.06 0.12 -0.04 7.69 7.90 1xi9A1 GLY 325 H 0.08 0.38 0.21 -0.55 8.43 8.55 1xi9A1 GLY 325 HA2 -0.25 0.32 0.77 -0.51 4.01 4.34 1xi9A1 GLY 325 HA3 -0.12 -0.10 0.27 -0.51 4.01 3.55 1xi9A1 ALA 326 H -0.26 0.42 0.22 -0.55 8.40 8.22 1xi9A1 ALA 326 HA -0.67 -0.03 0.29 -0.75 4.34 3.17 1xi9A1 ALA 326 HB3 -1.05 -0.01 -0.05 -0.04 1.41 0.26 1xi9A1 PHE 327 H -1.53 0.04 0.07 -0.55 8.34 6.37 1xi9A1 PHE 327 HA -0.92 0.36 0.82 -0.75 4.62 4.11 1xi9A1 PHE 327 HB2 -0.93 -0.10 0.10 -0.04 3.15 2.18 1xi9A1 PHE 327 HB3 -0.50 0.12 -0.16 -0.04 3.06 2.48 1xi9A1 PHE 327 HD2 -0.70 0.05 -0.17 -0.04 7.28 6.42 1xi9A1 PHE 327 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.09 1xi9A1 PHE 327 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 1xi9A1 TYR 328 H -0.30 0.22 -0.00 -0.55 8.29 7.66 1xi9A1 TYR 328 HA -0.08 0.29 0.95 -0.75 4.56 4.96 1xi9A1 TYR 328 HB2 -0.24 -0.01 -0.18 -0.04 3.06 2.59 1xi9A1 TYR 328 HB3 -0.13 0.14 -0.02 -0.04 2.98 2.93 1xi9A1 TYR 328 HD2 -0.28 0.13 -0.11 -0.04 7.15 6.84 1xi9A1 TYR 328 HE2 -0.39 -0.03 -0.10 -0.04 6.85 6.29 1xi9A1 ILE 329 H 0.18 0.66 0.39 -0.55 8.25 8.93 1xi9A1 ILE 329 HA 0.15 0.17 0.64 -0.75 4.18 4.38 1xi9A1 ILE 329 HB 0.28 -0.00 -0.08 -0.04 1.89 2.05 1xi9A1 ILE 329 HG12 0.09 -0.07 -0.04 -0.04 1.49 1.43 1xi9A1 ILE 329 HG13 0.16 0.08 0.13 -0.04 1.21 1.54 1xi9A1 ILE 329 HG23 0.11 0.02 -0.09 -0.04 0.93 0.92 1xi9A1 ILE 329 HD13 0.17 0.02 -0.06 -0.04 0.88 0.97 1xi9A1 PHE 330 H 0.13 0.15 0.05 -0.55 8.34 8.12 1xi9A1 PHE 330 HA -0.27 0.34 1.06 -0.75 4.62 5.01 1xi9A1 PHE 330 HB2 -0.40 0.12 -0.16 -0.04 3.15 2.67 1xi9A1 PHE 330 HB3 -0.36 -0.07 0.16 -0.04 3.06 2.74 1xi9A1 PHE 330 HD2 -0.62 -0.01 -0.08 -0.04 7.28 6.54 1xi9A1 PHE 330 HE2 -0.51 -0.00 -0.11 -0.04 7.38 6.71 1xi9A1 PHE 330 HZ -0.12 0.02 0.02 -0.04 7.32 7.20 1xi9A1 PRO 331 HA -0.09 0.05 0.56 -0.51 4.44 4.44 1xi9A1 PRO 331 HB2 -1.04 -0.03 -0.08 -0.04 2.28 1.08 1xi9A1 PRO 331 HB3 -0.24 0.08 -0.05 -0.04 2.02 1.77 1xi9A1 PRO 331 HG2 -0.68 0.02 -0.07 -0.04 2.03 1.25 1xi9A1 PRO 331 HG3 -0.22 -0.00 -0.07 -0.04 2.03 1.69 1xi9A1 PRO 331 HD2 -1.36 0.26 0.17 -0.04 3.68 2.70 1xi9A1 PRO 331 HD3 -0.34 0.10 -0.41 -0.04 3.65 2.96 1xi9A1 LYS 332 H -0.11 0.82 0.49 -0.55 8.42 9.06 1xi9A1 LYS 332 HA -0.74 0.19 0.94 -0.75 4.32 3.95 1xi9A1 LYS 332 HB2 -0.11 -0.03 0.09 -0.04 1.87 1.78 1xi9A1 LYS 332 HB3 -0.10 -0.07 0.16 -0.04 1.79 1.74 1xi9A1 LYS 332 HG2 -0.19 0.03 -0.35 -0.04 1.46 0.90 1xi9A1 LYS 332 HG3 -0.47 0.10 0.02 -0.04 1.46 1.06 1xi9A1 LYS 332 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1xi9A1 LYS 332 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.47 1xi9A1 LYS 332 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1xi9A1 LYS 332 HE3 -0.04 0.05 -0.07 -0.04 2.99 2.90 1xi9A1 ILE 333 H -0.34 0.75 0.30 -0.55 8.25 8.40 1xi9A1 ILE 333 HA -0.08 0.19 0.78 -0.75 4.18 4.32 1xi9A1 ILE 333 HB -0.20 -0.05 0.09 -0.04 1.89 1.69 1xi9A1 ILE 333 HG12 -0.86 0.05 -0.15 -0.04 1.49 0.48 1xi9A1 ILE 333 HG13 -0.27 0.02 -0.21 -0.04 1.21 0.70 1xi9A1 ILE 333 HG23 -0.14 -0.00 -0.18 -0.04 0.93 0.57 1xi9A1 ILE 333 HD13 -0.58 -0.07 -0.24 -0.04 0.88 -0.05 1xi9A1 GLU 334 H 0.00 0.66 0.22 -0.55 8.60 8.94 1xi9A1 GLU 334 HA -0.02 0.03 0.43 -0.75 4.29 3.98 1xi9A1 GLU 334 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1xi9A1 GLU 334 HB3 0.00 -0.05 -0.04 -0.04 1.99 1.87 1xi9A1 GLU 334 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.15 1xi9A1 GLU 334 HG3 -0.02 0.05 -0.19 -0.04 2.34 2.14 1xi9A1 VAL 335 H 0.07 0.24 0.23 -0.55 8.24 8.23 1xi9A1 VAL 335 HA 0.05 0.17 0.89 -0.75 4.13 4.49 1xi9A1 VAL 335 HB 0.02 -0.04 -0.04 -0.04 2.12 2.01 1xi9A1 VAL 335 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 1xi9A1 VAL 335 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1xi9A1 GLY 336 H 0.01 0.23 0.15 -0.55 8.43 8.27 1xi9A1 GLY 336 HA2 -0.26 0.10 0.30 -0.51 4.01 3.65 1xi9A1 GLY 336 HA3 0.09 0.08 0.53 -0.51 4.01 4.20 1xi9A1 PRO 337 HA -0.27 0.15 0.56 -0.51 4.44 4.37 1xi9A1 PRO 337 HB2 -0.59 -0.01 -0.05 -0.04 2.28 1.59 1xi9A1 PRO 337 HB3 -0.35 0.04 0.10 -0.04 2.02 1.77 1xi9A1 PRO 337 HG2 -0.92 0.05 0.07 -0.04 2.03 1.18 1xi9A1 PRO 337 HG3 -0.52 0.04 0.08 -0.04 2.03 1.59 1xi9A1 PRO 337 HD2 -3.08 0.09 0.19 -0.04 3.68 0.84 1xi9A1 PRO 337 HD3 -0.86 0.19 0.21 -0.04 3.65 3.15 1xi9A1 TRP 338 H -0.34 0.08 -0.24 -0.55 7.97 6.93 1xi9A1 TRP 338 HA 0.07 0.03 0.31 -0.75 4.62 4.29 1xi9A1 TRP 338 HB2 0.16 0.07 -0.06 -0.04 3.23 3.36 1xi9A1 TRP 338 HB3 0.15 -0.17 0.02 -0.04 3.23 3.19 1xi9A1 TRP 338 HD1 0.13 -0.01 -0.17 -0.04 7.22 7.13 1xi9A1 TRP 338 HE1 0.26 0.04 -0.03 -0.04 10.20 10.43 1xi9A1 TRP 338 HE3 0.15 0.01 -0.12 -0.04 7.59 7.60 1xi9A1 TRP 338 HZ2 0.10 0.06 -0.02 -0.04 7.44 7.54 1xi9A1 TRP 338 HZ3 0.15 0.27 0.07 -0.04 7.13 7.58 1xi9A1 TRP 338 HH2 0.23 0.15 0.04 -0.04 7.19 7.57 1xi9A1 LYS 339 H 0.22 0.05 0.18 -0.55 8.42 8.32 1xi9A1 LYS 339 HA 0.10 0.22 0.55 -0.75 4.32 4.44 1xi9A1 ASN 340 H 0.21 0.06 0.00 -0.55 8.53 8.26 1xi9A1 ASN 340 HA 0.12 0.26 0.40 -0.75 4.76 4.79 1xi9A1 ASN 340 HB2 0.08 -0.18 0.21 -0.04 2.88 2.95 1xi9A1 ASN 340 HB3 0.08 0.29 0.06 -0.04 2.79 3.17 1xi9A1 ASN 340 HD21 0.03 0.04 -0.03 -0.04 7.03 7.04 1xi9A1 ASN 340 HD22 0.05 0.12 -0.02 -0.04 7.74 7.84 1xi9A1 ASP 341 H 0.10 0.17 0.19 -0.55 8.40 8.32 1xi9A1 ASP 341 HA 0.08 0.22 0.44 -0.75 4.63 4.61 1xi9A1 ASP 341 HB2 0.13 0.20 0.21 -0.04 2.71 3.20 1xi9A1 ASP 341 HB3 0.06 0.01 0.21 -0.04 2.70 2.94 1xi9A1 LYS 342 H 0.05 0.08 -0.08 -0.55 8.42 7.92 1xi9A1 LYS 342 HA -0.22 0.10 0.55 -0.75 4.32 3.99 1xi9A1 LYS 342 HB2 -0.24 0.01 0.08 -0.04 1.87 1.68 1xi9A1 LYS 342 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.70 1xi9A1 GLU 343 H 0.05 0.06 -0.17 -0.55 8.60 8.00 1xi9A1 GLU 343 HA 0.05 0.09 0.38 -0.75 4.29 4.06 1xi9A1 GLU 343 HB2 0.12 -0.01 0.11 -0.04 2.09 2.27 1xi9A1 GLU 343 HB3 0.25 0.03 0.12 -0.04 1.99 2.35 1xi9A1 PHE 344 H 0.09 0.30 -0.25 -0.55 8.34 7.93 1xi9A1 PHE 344 HA -1.23 0.06 0.42 -0.75 4.62 3.12 1xi9A1 PHE 344 HB2 -0.78 0.02 0.04 -0.04 3.15 2.39 1xi9A1 PHE 344 HB3 -0.29 -0.01 0.13 -0.04 3.06 2.85 1xi9A1 PHE 344 HD2 -1.63 -0.01 -0.10 -0.04 7.28 5.50 1xi9A1 PHE 344 HE2 -0.69 0.05 -0.12 -0.04 7.38 6.58 1xi9A1 PHE 344 HZ -0.14 0.07 -0.12 -0.04 7.32 7.09 1xi9A1 VAL 345 H 0.01 0.40 -0.21 -0.55 8.24 7.90 1xi9A1 VAL 345 HA -0.34 0.07 0.37 -0.75 4.13 3.48 1xi9A1 VAL 345 HB 0.07 0.03 0.18 -0.04 2.12 2.37 1xi9A1 VAL 345 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.80 1xi9A1 VAL 345 HG23 0.27 0.00 -0.16 -0.04 0.95 1.02 1xi9A1 LEU 346 H -0.09 0.47 -0.08 -0.55 8.37 8.13 1xi9A1 LEU 346 HA -0.07 0.04 0.56 -0.75 4.35 4.13 1xi9A1 LEU 346 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 1xi9A1 LEU 346 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.58 1xi9A1 LEU 346 HG -0.06 0.04 0.02 -0.04 1.64 1.60 1xi9A1 LEU 346 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1xi9A1 LEU 346 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1xi9A1 ASP 347 H -0.10 0.51 -0.14 -0.55 8.40 8.13 1xi9A1 ASP 347 HA 0.09 0.01 0.46 -0.75 4.63 4.44 1xi9A1 ASP 347 HB2 0.26 0.06 0.14 -0.04 2.71 3.13 1xi9A1 ASP 347 HB3 0.10 0.10 0.14 -0.04 2.70 3.00 1xi9A1 VAL 348 H -0.59 0.60 -0.05 -0.55 8.24 7.65 1xi9A1 VAL 348 HA -1.38 0.01 0.50 -0.75 4.13 2.51 1xi9A1 VAL 348 HB -0.61 0.05 0.12 -0.04 2.12 1.64 1xi9A1 VAL 348 HG13 -0.44 0.02 -0.10 -0.04 0.97 0.42 1xi9A1 VAL 348 HG23 -1.18 0.05 0.01 -0.04 0.95 -0.21 1xi9A1 LEU 349 H -0.27 0.36 -0.30 -0.55 8.37 7.62 1xi9A1 LEU 349 HA -0.19 0.05 0.36 -0.75 4.35 3.81 1xi9A1 LEU 349 HB2 -0.13 0.00 0.13 -0.04 1.64 1.60 1xi9A1 LEU 349 HB3 -0.08 0.10 0.23 -0.04 1.64 1.85 1xi9A1 LEU 349 HG 0.02 0.08 -0.33 -0.04 1.64 1.36 1xi9A1 LEU 349 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.70 1xi9A1 LEU 349 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 1xi9A1 HIS 350 H 0.03 0.55 -0.07 -0.55 8.41 8.37 1xi9A1 HIS 350 HA 0.04 -0.00 0.32 -0.75 4.63 4.23 1xi9A1 HIS 350 HB2 -0.00 0.01 0.13 -0.04 3.26 3.36 1xi9A1 HIS 350 HB3 0.01 0.05 0.14 -0.04 3.20 3.37 1xi9A1 HIS 350 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 1xi9A1 HIS 350 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 1xi9A1 ASN 351 H -0.09 0.40 -0.18 -0.55 8.53 8.11 1xi9A1 ASN 351 HA -0.22 0.12 0.55 -0.75 4.76 4.46 1xi9A1 ASN 351 HB2 0.15 0.09 0.16 -0.04 2.88 3.24 1xi9A1 ASN 351 HB3 0.21 -0.00 -0.03 -0.04 2.79 2.92 1xi9A1 ASN 351 HD21 0.31 -0.08 -0.00 -0.04 7.03 7.21 1xi9A1 ASN 351 HD22 0.32 0.31 0.12 -0.04 7.74 8.45 1xi9A1 ALA 352 H -0.36 0.34 0.15 -0.55 8.40 7.98 1xi9A1 ALA 352 HA -0.18 0.12 0.63 -0.75 4.34 4.16 1xi9A1 ALA 352 HB3 -0.14 -0.01 -0.01 -0.04 1.41 1.21 1xi9A1 HIS 353 H -0.36 0.27 -0.32 -0.55 8.41 7.46 1xi9A1 HIS 353 HA -0.12 0.18 0.31 -0.75 4.63 4.25 1xi9A1 HIS 353 HB2 -0.06 0.06 0.01 -0.04 3.26 3.24 1xi9A1 HIS 353 HB3 -0.07 -0.02 0.11 -0.04 3.20 3.17 1xi9A1 HIS 353 HD2 -0.11 0.11 -0.02 -0.04 6.97 6.91 1xi9A1 HIS 353 HE1 -0.05 -0.10 0.01 -0.04 7.75 7.57 1xi9A1 VAL 354 H -0.25 0.26 -0.28 -0.55 8.24 7.42 1xi9A1 VAL 354 HA -0.21 0.18 0.91 -0.75 4.13 4.26 1xi9A1 VAL 354 HB -0.54 -0.05 -0.06 -0.04 2.12 1.43 1xi9A1 VAL 354 HG13 -0.66 -0.02 -0.16 -0.04 0.97 0.08 1xi9A1 VAL 354 HG23 -0.09 0.11 -0.08 -0.04 0.95 0.85 1xi9A1 LEU 355 H -0.25 0.79 0.31 -0.55 8.37 8.67 1xi9A1 LEU 355 HA -0.26 0.17 0.95 -0.75 4.35 4.45 1xi9A1 LEU 355 HB2 -0.09 0.03 -0.07 -0.04 1.64 1.46 1xi9A1 LEU 355 HB3 -0.07 -0.15 0.21 -0.04 1.64 1.60 1xi9A1 LEU 355 HG 0.00 -0.02 -0.14 -0.04 1.64 1.45 1xi9A1 LEU 355 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1xi9A1 LEU 355 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1xi9A1 PHE 356 H -0.21 0.20 0.11 -0.55 8.34 7.89 1xi9A1 PHE 356 HA 0.06 0.20 0.69 -0.75 4.62 4.81 1xi9A1 PHE 356 HB2 -0.12 -0.08 -0.07 -0.04 3.15 2.83 1xi9A1 PHE 356 HB3 0.16 0.13 0.04 -0.04 3.06 3.35 1xi9A1 PHE 356 HD2 -0.31 0.01 -0.07 -0.04 7.28 6.87 1xi9A1 PHE 356 HE2 -0.70 0.02 -0.12 -0.04 7.38 6.53 1xi9A1 PHE 356 HZ -0.88 0.04 -0.14 -0.04 7.32 6.31 1xi9A1 VAL 357 H 0.35 0.67 0.28 -0.55 8.24 8.99 1xi9A1 VAL 357 HA 0.18 0.12 0.91 -0.75 4.13 4.58 1xi9A1 VAL 357 HB 0.34 0.00 0.13 -0.04 2.12 2.54 1xi9A1 VAL 357 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 1xi9A1 VAL 357 HG23 0.15 -0.00 -0.00 -0.04 0.95 1.06 1xi9A1 HIS 358 H 0.29 0.12 0.10 -0.55 8.41 8.37 1xi9A1 HIS 358 HA 0.18 0.20 0.62 -0.75 4.63 4.88 1xi9A1 HIS 358 HB2 0.09 -0.18 -0.24 -0.04 3.26 2.90 1xi9A1 HIS 358 HB3 0.09 0.13 0.02 -0.04 3.20 3.39 1xi9A1 HIS 358 HD2 0.01 0.07 0.10 -0.04 6.97 7.11 1xi9A1 HIS 358 HE1 -0.03 0.10 -0.11 -0.04 7.75 7.66 1xi9A1 GLY 359 H 0.17 0.63 0.37 -0.55 8.43 9.05 1xi9A1 GLY 359 HA2 0.45 0.04 0.15 -0.51 4.01 4.13 1xi9A1 GLY 359 HA3 0.12 0.38 0.21 -0.51 4.01 4.21 1xi9A1 SER 360 H 0.20 -0.03 -0.24 -0.55 8.46 7.84 1xi9A1 SER 360 HA 0.12 0.28 0.28 -0.75 4.49 4.43 1xi9A1 SER 360 HB2 0.11 0.07 -0.00 -0.04 3.95 4.09 1xi9A1 SER 360 HB3 0.14 -0.07 0.04 -0.04 3.93 4.01 1xi9A1 GLY 361 H -0.38 0.29 -0.41 -0.55 8.43 7.39 1xi9A1 GLY 361 HA2 -0.26 0.04 0.55 -0.51 4.01 3.82 1xi9A1 GLY 361 HA3 -0.72 0.06 0.25 -0.51 4.01 3.09 1xi9A1 PHE 362 H 0.04 0.42 -0.46 -0.55 8.34 7.79 1xi9A1 PHE 362 HA -0.10 0.15 0.69 -0.75 4.62 4.61 1xi9A1 PHE 362 HB2 -0.04 0.15 0.15 -0.04 3.15 3.37 1xi9A1 PHE 362 HB3 -0.20 -0.02 0.18 -0.04 3.06 2.98 1xi9A1 PHE 362 HD2 -0.00 0.31 0.06 -0.04 7.28 7.61 1xi9A1 PHE 362 HE2 -0.01 -0.06 -0.11 -0.04 7.38 7.17 1xi9A1 PHE 362 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.11 1xi9A1 GLY 363 H -0.03 0.26 -0.64 -0.55 8.43 7.47 1xi9A1 GLY 363 HA2 0.01 0.10 0.30 -0.51 4.01 3.92 1xi9A1 GLY 363 HA3 0.04 0.02 0.39 -0.51 4.01 3.94 1xi9A1 GLU 364 H -0.01 0.18 0.16 -0.55 8.60 8.38 1xi9A1 GLU 364 HA -0.00 0.03 0.22 -0.75 4.29 3.78 1xi9A1 GLU 364 HB2 -0.28 0.02 0.06 -0.04 2.09 1.85 1xi9A1 GLU 364 HB3 -0.17 0.04 0.05 -0.04 1.99 1.87 1xi9A1 GLU 364 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.32 1xi9A1 GLU 364 HG3 -0.05 0.00 0.11 -0.04 2.34 2.36 1xi9A1 TYR 365 H 0.09 0.09 -0.17 -0.55 8.29 7.75 1xi9A1 TYR 365 HA 0.12 0.13 0.54 -0.75 4.56 4.60 1xi9A1 TYR 365 HB2 0.03 -0.13 -0.27 -0.04 3.06 2.65 1xi9A1 TYR 365 HB3 0.16 0.11 -0.12 -0.04 2.98 3.09 1xi9A1 TYR 365 HD2 0.06 0.00 -0.03 -0.04 7.15 7.13 1xi9A1 TYR 365 HE2 0.04 0.05 -0.11 -0.04 6.85 6.79 1xi9A1 GLY 366 H 0.16 0.37 -0.39 -0.55 8.43 8.02 1xi9A1 GLY 366 HA2 0.31 0.13 0.58 -0.51 4.01 4.51 1xi9A1 GLY 366 HA3 0.34 0.23 0.18 -0.51 4.01 4.25 1xi9A1 ALA 367 H 0.16 0.27 -0.37 -0.55 8.40 7.91 1xi9A1 ALA 367 HA 0.15 -0.24 0.36 -0.75 4.34 3.86 1xi9A1 ALA 367 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1xi9A1 GLY 368 H 0.10 -0.11 0.22 -0.55 8.43 8.09 1xi9A1 GLY 368 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1xi9A1 GLY 368 HA3 0.01 0.17 0.55 -0.51 4.01 4.24 1xi9A1 HIS 369 H 0.08 0.05 0.03 -0.55 8.41 8.03 1xi9A1 HIS 369 HA -0.29 0.21 0.97 -0.75 4.63 4.76 1xi9A1 HIS 369 HB2 -0.51 0.10 -0.02 -0.04 3.26 2.80 1xi9A1 HIS 369 HB3 -1.29 0.10 -0.01 -0.04 3.20 1.97 1xi9A1 HIS 369 HD2 0.04 0.23 -0.30 -0.04 6.97 6.90 1xi9A1 HIS 369 HE1 0.22 -0.06 -0.05 -0.04 7.75 7.82 1xi9A1 PHE 370 H -0.76 0.71 0.23 -0.55 8.34 7.97 1xi9A1 PHE 370 HA -0.11 -0.04 0.69 -0.75 4.62 4.41 1xi9A1 PHE 370 HB2 -0.03 0.05 0.02 -0.04 3.15 3.14 1xi9A1 PHE 370 HB3 -0.04 -0.10 -0.05 -0.04 3.06 2.83 1xi9A1 PHE 370 HD2 -0.58 -0.02 -0.34 -0.04 7.28 6.30 1xi9A1 PHE 370 HE2 -0.64 0.03 -0.19 -0.04 7.38 6.54 1xi9A1 PHE 370 HZ -0.28 0.05 -0.13 -0.04 7.32 6.92 1xi9A1 ARG 371 H 0.25 0.56 0.28 -0.55 8.46 8.99 1xi9A1 ARG 371 HA 0.04 0.39 1.18 -0.75 4.34 5.19 1xi9A1 ARG 371 HB2 0.21 -0.04 -0.01 -0.04 1.90 2.02 1xi9A1 ARG 371 HB3 0.29 -0.12 0.09 -0.04 1.80 2.03 1xi9A1 ARG 371 HG2 0.16 0.07 -0.08 -0.04 1.67 1.78 1xi9A1 ARG 371 HG3 -0.05 0.21 0.02 -0.04 1.67 1.81 1xi9A1 ARG 371 HD2 -0.60 -0.08 -0.06 -0.04 3.22 2.44 1xi9A1 ARG 371 HD3 -0.54 -0.04 -0.05 -0.04 3.22 2.55 1xi9A1 ALA 372 H 0.12 0.71 0.40 -0.55 8.40 9.08 1xi9A1 ALA 372 HA 0.34 0.23 0.86 -0.75 4.34 5.02 1xi9A1 ALA 372 HB3 0.28 0.01 -0.00 -0.04 1.41 1.65 1xi9A1 VAL 373 H 0.18 0.54 0.30 -0.55 8.24 8.72 1xi9A1 VAL 373 HA -0.06 0.30 1.06 -0.75 4.13 4.68 1xi9A1 VAL 373 HB -0.22 -0.03 0.08 -0.04 2.12 1.91 1xi9A1 VAL 373 HG13 0.26 0.02 -0.39 -0.04 0.97 0.82 1xi9A1 VAL 373 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1xi9A1 PHE 374 H -0.63 0.51 0.12 -0.55 8.34 7.79 1xi9A1 PHE 374 HA -0.02 0.19 0.83 -0.75 4.62 4.86 1xi9A1 PHE 374 HB2 0.02 0.01 -0.03 -0.04 3.15 3.11 1xi9A1 PHE 374 HB3 0.04 0.00 -0.10 -0.04 3.06 2.96 1xi9A1 PHE 374 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.01 1xi9A1 PHE 374 HE2 0.03 0.06 -0.21 -0.04 7.38 7.22 1xi9A1 PHE 374 HZ 0.07 0.19 -0.11 -0.04 7.32 7.43 1xi9A1 LEU 375 H -0.38 0.01 -0.26 -0.55 8.37 7.19 1xi9A1 LEU 375 HA -0.24 0.06 0.46 -0.75 4.35 3.87 1xi9A1 LEU 375 HB2 -0.80 0.05 -0.01 -0.04 1.64 0.83 1xi9A1 LEU 375 HB3 -0.65 -0.04 -0.08 -0.04 1.64 0.83 1xi9A1 LEU 375 HG -0.83 0.02 -0.01 -0.04 1.64 0.78 1xi9A1 LEU 375 HD13 -0.68 0.02 -0.29 -0.04 0.93 -0.06 1xi9A1 LEU 375 HD23 -1.18 -0.00 -0.04 -0.04 0.89 -0.38 1xi9A1 PRO 376 HA -0.18 0.05 0.45 -0.51 4.44 4.25 1xi9A1 PRO 376 HB2 -0.03 0.00 -0.10 -0.04 2.28 2.11 1xi9A1 PRO 376 HB3 0.03 -0.00 0.07 -0.04 2.02 2.09 1xi9A1 PRO 376 HG2 -0.09 0.05 -0.06 -0.04 2.03 1.89 1xi9A1 PRO 376 HG3 -0.53 0.06 0.01 -0.04 2.03 1.53 1xi9A1 PRO 376 HD2 -0.15 0.13 -0.24 -0.04 3.68 3.38 1xi9A1 PRO 376 HD3 -0.56 -0.01 -0.08 -0.04 3.65 2.96 1xi9A1 PRO 377 HA -0.01 0.14 0.59 -0.51 4.44 4.65 1xi9A1 PRO 377 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.14 1xi9A1 PRO 377 HB3 -0.02 0.04 0.16 -0.04 2.02 2.16 1xi9A1 PRO 377 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1xi9A1 PRO 377 HG3 -0.02 0.10 0.14 -0.04 2.03 2.21 1xi9A1 PRO 377 HD2 0.09 0.08 0.24 -0.04 3.68 4.04 1xi9A1 PRO 377 HD3 0.08 0.16 0.23 -0.04 3.65 4.08 1xi9A1 ILE 378 H -0.05 0.20 0.17 -0.55 8.25 8.02 1xi9A1 ILE 378 HA -0.16 0.13 0.43 -0.75 4.18 3.83 1xi9A1 ILE 378 HB -0.13 -0.05 0.11 -0.04 1.89 1.78 1xi9A1 ILE 378 HG12 -0.07 0.00 0.11 -0.04 1.49 1.49 1xi9A1 ILE 378 HG13 -0.11 0.02 0.03 -0.04 1.21 1.11 1xi9A1 ILE 378 HG23 -0.50 0.02 -0.12 -0.04 0.93 0.29 1xi9A1 ILE 378 HD13 -0.18 0.02 -0.08 -0.04 0.88 0.60 1xi9A1 GLU 379 H -0.06 0.09 -0.21 -0.55 8.60 7.88 1xi9A1 GLU 379 HA -0.05 0.09 0.42 -0.75 4.29 4.01 1xi9A1 ILE 380 H 0.00 0.21 -0.27 -0.55 8.25 7.64 1xi9A1 ILE 380 HA 0.04 0.10 0.63 -0.75 4.18 4.19 1xi9A1 ILE 380 HB 0.05 0.11 0.07 -0.04 1.89 2.07 1xi9A1 ILE 380 HG12 0.05 0.04 0.00 -0.04 1.49 1.54 1xi9A1 ILE 380 HG13 0.03 -0.12 -0.06 -0.04 1.21 1.03 1xi9A1 ILE 380 HG23 0.08 0.01 -0.08 -0.04 0.93 0.89 1xi9A1 ILE 380 HD13 0.09 0.01 0.04 -0.04 0.88 0.97 1xi9A1 LEU 381 H 0.03 0.47 -0.10 -0.55 8.37 8.23 1xi9A1 LEU 381 HA 0.13 0.04 0.40 -0.75 4.35 4.16 1xi9A1 LEU 381 HB2 0.10 -0.01 0.09 -0.04 1.64 1.78 1xi9A1 LEU 381 HB3 0.31 -0.01 -0.04 -0.04 1.64 1.87 1xi9A1 LEU 381 HG 0.06 0.09 -0.19 -0.04 1.64 1.56 1xi9A1 LEU 381 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 1xi9A1 LEU 381 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.92 1xi9A1 GLU 382 H 0.04 0.74 -0.11 -0.55 8.60 8.72 1xi9A1 GLU 382 HA 0.37 0.02 0.38 -0.75 4.29 4.31 1xi9A1 GLU 382 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1xi9A1 GLU 382 HB3 0.02 0.05 0.12 -0.04 1.99 2.15 1xi9A1 GLU 382 HG2 0.09 0.02 -0.26 -0.04 2.34 2.14 1xi9A1 GLU 382 HG3 0.18 -0.01 -0.00 -0.04 2.34 2.47 1xi9A1 GLU 383 H 0.07 0.38 -0.25 -0.55 8.60 8.25 1xi9A1 GLU 383 HA 0.07 -0.00 0.45 -0.75 4.29 4.06 1xi9A1 GLU 383 HB2 0.04 0.15 0.22 -0.04 2.09 2.46 1xi9A1 GLU 383 HB3 0.05 0.09 0.16 -0.04 1.99 2.26 1xi9A1 GLU 383 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 1xi9A1 GLU 383 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 1xi9A1 ALA 384 H 0.09 0.62 -0.08 -0.55 8.40 8.48 1xi9A1 ALA 384 HA 0.05 0.06 0.43 -0.75 4.34 4.13 1xi9A1 ALA 384 HB3 0.06 0.00 0.07 -0.04 1.41 1.49 1xi9A1 MET 385 H 0.17 0.67 -0.09 -0.55 8.47 8.67 1xi9A1 MET 385 HA 0.29 0.01 0.48 -0.75 4.52 4.55 1xi9A1 MET 385 HB2 0.17 0.07 0.07 -0.04 2.15 2.42 1xi9A1 MET 385 HB3 0.14 -0.01 -0.02 -0.04 2.03 2.10 1xi9A1 MET 385 HG2 0.20 0.10 0.00 -0.04 2.63 2.89 1xi9A1 MET 385 HG3 0.09 -0.04 -0.06 -0.04 2.56 2.51 1xi9A1 MET 385 HE3 0.25 -0.03 -0.22 -0.04 2.10 2.05 1xi9A1 ASP 386 H 0.13 0.52 -0.17 -0.55 8.40 8.34 1xi9A1 ASP 386 HA 0.09 0.02 0.53 -0.75 4.63 4.52 1xi9A1 ASP 386 HB2 0.08 0.16 0.22 -0.04 2.71 3.14 1xi9A1 ASP 386 HB3 0.07 -0.06 0.02 -0.04 2.70 2.68 1xi9A1 ARG 387 H 0.10 0.48 -0.06 -0.55 8.46 8.43 1xi9A1 ARG 387 HA 0.07 0.01 0.48 -0.75 4.34 4.15 1xi9A1 ARG 387 HB2 0.07 0.10 0.18 -0.04 1.90 2.21 1xi9A1 ARG 387 HB3 0.03 0.00 0.11 -0.04 1.80 1.90 1xi9A1 ARG 387 HG2 0.05 -0.10 0.07 -0.04 1.67 1.65 1xi9A1 ARG 387 HG3 0.06 0.11 0.11 -0.04 1.67 1.91 1xi9A1 ARG 387 HD2 0.04 0.42 0.08 -0.04 3.22 3.71 1xi9A1 ARG 387 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 1xi9A1 PHE 388 H 0.25 0.49 -0.13 -0.55 8.34 8.40 1xi9A1 PHE 388 HA 0.07 -0.02 0.47 -0.75 4.62 4.39 1xi9A1 PHE 388 HB2 0.09 0.02 0.07 -0.04 3.15 3.29 1xi9A1 PHE 388 HB3 0.15 0.06 0.13 -0.04 3.06 3.36 1xi9A1 PHE 388 HD2 0.07 -0.00 -0.04 -0.04 7.28 7.27 1xi9A1 PHE 388 HE2 0.12 -0.00 -0.08 -0.04 7.38 7.37 1xi9A1 PHE 388 HZ 0.25 0.00 -0.11 -0.04 7.32 7.43 1xi9A1 GLU 389 H 0.15 0.60 -0.14 -0.55 8.60 8.65 1xi9A1 GLU 389 HA -0.14 0.03 0.47 -0.75 4.29 3.90 1xi9A1 GLU 389 HB2 0.06 0.12 0.16 -0.04 2.09 2.38 1xi9A1 GLU 389 HB3 0.05 0.09 0.17 -0.04 1.99 2.26 1xi9A1 GLU 389 HG2 0.00 -0.06 -0.14 -0.04 2.34 2.10 1xi9A1 GLU 389 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 1xi9A1 LYS 390 H 0.06 0.48 -0.20 -0.55 8.42 8.21 1xi9A1 LYS 390 HA 0.01 0.00 0.49 -0.75 4.32 4.07 1xi9A1 PHE 391 H 0.18 0.59 -0.11 -0.55 8.34 8.45 1xi9A1 PHE 391 HA 0.01 -0.03 0.39 -0.75 4.62 4.23 1xi9A1 PHE 391 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1xi9A1 PHE 391 HB3 0.00 0.17 0.23 -0.04 3.06 3.42 1xi9A1 PHE 391 HD2 0.00 0.07 -0.08 -0.04 7.28 7.22 1xi9A1 PHE 391 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1xi9A1 PHE 391 HZ 0.31 -0.09 -0.13 -0.04 7.32 7.37 1xi9A1 MET 392 H -0.02 0.54 -0.20 -0.55 8.47 8.24 1xi9A1 MET 392 HA -0.04 -0.06 0.36 -0.75 4.52 4.02 1xi9A1 MET 392 HB2 -0.19 0.07 0.16 -0.04 2.15 2.14 1xi9A1 MET 392 HB3 -0.05 0.09 -0.01 -0.04 2.03 2.01 1xi9A1 MET 392 HG2 -0.78 0.10 0.00 -0.04 2.63 1.91 1xi9A1 MET 392 HG3 -0.52 -0.00 -0.07 -0.04 2.56 1.93 1xi9A1 MET 392 HE3 0.29 0.03 0.00 -0.04 2.10 2.38 1xi9A1 LYS 393 H -0.06 0.51 -0.10 -0.55 8.42 8.22 1xi9A1 LYS 393 HA -0.05 -0.01 0.43 -0.75 4.32 3.93 1xi9A1 LYS 393 HB2 -0.03 0.13 0.21 -0.04 1.87 2.13 1xi9A1 LYS 393 HB3 -0.04 0.03 0.10 -0.04 1.79 1.85 1xi9A1 GLU 394 H -0.10 0.40 -0.29 -0.55 8.60 8.05 1xi9A1 GLU 394 HA -0.08 -0.06 0.26 -0.75 4.29 3.66 1xi9A1 GLU 394 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 1xi9A1 GLU 394 HB3 -0.19 0.18 0.13 -0.04 1.99 2.07 1xi9A1 GLU 394 HG2 -0.11 -0.04 -0.21 -0.04 2.34 1.94 1xi9A1 GLU 394 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.21 1xi9A1 ARG 395 H -0.25 0.35 -0.27 -0.55 8.46 7.74 1xi9A1 ARG 395 HA -0.23 0.05 0.32 -0.75 4.34 3.72 1xi9A1 ARG 395 HB2 -0.20 0.16 0.10 -0.04 1.90 1.92 1xi9A1 ARG 395 HB3 -0.46 -0.12 0.09 -0.04 1.80 1.27 1xi9A1 ARG 395 HG2 -0.55 0.07 -0.04 -0.04 1.67 1.10 1xi9A1 ARG 395 HG3 -0.48 -0.05 -0.03 -0.04 1.67 1.07 1xi9A1 ARG 395 HD2 -0.32 -0.09 -0.00 -0.04 3.22 2.77 1xi9A1 ARG 395 HD3 -0.22 0.03 -0.03 -0.04 3.22 2.96