============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 3 0.840 -19.089 65.599 73.628 -99.200 -91.000 TYR 6 0.840 -11.888 55.237 75.479 -99.200 -91.000 TYR 14 0.840 -23.697 59.639 88.963 -99.200 -91.000 TYR 27 0.840 -22.311 59.568 76.913 -99.200 -91.000 PHE 44 1.000 -7.562 53.858 79.298 -99.200 -91.000 TYR 63 0.840 -7.739 59.444 73.340 -99.200 -91.000 TRP 72 1.040 -14.137 75.235 82.347 -99.200 -91.000 TRP6 72 1.020 -13.137 75.490 80.175 -99.200 -91.000 TYR 73 0.840 -14.062 70.175 75.391 -99.200 -91.000 TRP 93 1.040 -18.052 76.371 96.124 -99.200 -91.000 TRP6 93 1.020 -17.855 75.593 98.346 -99.200 -91.000 PHE 94 1.000 -8.968 73.865 90.383 -99.200 -91.000 PHE 95 1.000 -14.659 71.780 99.813 -99.200 -91.000 HIS 98 0.900 -8.622 71.042 98.947 -99.200 -91.000 TYR 108 0.840 -18.129 54.523 95.459 -99.200 -91.000 PHE 109 1.000 -10.820 51.837 94.406 -99.200 -91.000 TRP 110 1.040 -9.038 52.137 99.110 -99.200 -91.000 TRP6 110 1.020 -7.862 50.240 98.394 -99.200 -91.000 HIS 123 0.900 -2.842 50.674 110.114 -99.200 -91.000 TRP 128 1.040 -9.467 57.915 103.721 -99.200 -91.000 TRP6 128 1.020 -9.477 55.634 103.093 -99.200 -91.000 TYR 133 0.840 -18.622 62.482 109.522 -99.200 -91.000 HIS 141 0.900 -21.672 77.968 99.514 -99.200 -91.000 TYR 147 0.840 -29.247 75.000 92.609 -99.200 -91.000 PHE 148 1.000 -21.939 73.153 97.428 -99.200 -91.000 TYR 161 0.840 -25.960 63.703 93.408 -99.200 -91.000 TYR 163 0.840 -15.862 60.290 94.471 -99.200 -91.000 HIS 165 0.900 -24.059 59.589 94.241 -99.200 -91.000 PHE 172 1.000 -17.553 60.045 105.210 -99.200 -91.000 PHE 177 1.000 -22.742 66.731 108.105 -99.200 -91.000 TRP 183 1.040 -26.228 70.753 96.501 -99.200 -91.000 TRP6 183 1.020 -24.724 68.966 96.448 -99.200 -91.000 PHE 193 1.000 -29.864 62.490 89.686 -99.200 -91.000 TRP 197 1.040 -30.035 55.922 82.691 -99.200 -91.000 TRP6 197 1.020 -28.583 56.689 80.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m8nA1 SER 0 HA -0.01 -0.06 0.12 -0.75 4.49 3.78 3m8nA1 SER 0 HB2 0.02 -0.06 -0.16 -0.04 3.95 3.71 3m8nA1 SER 0 HB3 -0.01 -0.00 -0.06 -0.04 3.93 3.82 3m8nA1 LEU 1 H -0.04 0.36 0.10 -0.55 8.37 8.24 3m8nA1 LEU 1 HA -0.18 0.07 0.83 -0.75 4.35 4.32 3m8nA1 LEU 1 HB2 -0.60 0.15 0.16 -0.04 1.64 1.31 3m8nA1 LEU 1 HB3 -0.81 -0.05 0.06 -0.04 1.64 0.80 3m8nA1 LEU 1 HG -0.12 -0.04 0.06 -0.04 1.64 1.49 3m8nA1 LEU 1 HD13 -0.15 -0.00 0.05 -0.04 0.93 0.78 3m8nA1 LEU 1 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.72 3m8nA1 TYR 2 H 0.14 0.24 0.19 -0.55 8.29 8.30 3m8nA1 TYR 2 HA 0.06 0.35 1.04 -0.75 4.56 5.26 3m8nA1 TYR 2 HB2 0.10 -0.11 -0.21 -0.04 3.06 2.79 3m8nA1 TYR 2 HB3 0.08 0.07 0.01 -0.04 2.98 3.10 3m8nA1 TYR 2 HD2 0.11 0.05 -0.13 -0.04 7.15 7.14 3m8nA1 TYR 2 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.77 3m8nA1 LYS 3 H 0.19 0.40 0.25 -0.55 8.42 8.71 3m8nA1 LYS 3 HA 0.13 0.30 0.99 -0.75 4.32 4.98 3m8nA1 LYS 3 HB2 0.08 0.05 0.04 -0.04 1.87 1.99 3m8nA1 LYS 3 HB3 0.12 -0.12 0.16 -0.04 1.79 1.91 3m8nA1 LYS 3 HG2 -0.22 0.00 -0.13 -0.04 1.46 1.07 3m8nA1 LYS 3 HG3 -0.04 0.06 -0.02 -0.04 1.46 1.42 3m8nA1 LYS 3 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 3m8nA1 LYS 3 HD3 -0.16 -0.03 -0.10 -0.04 1.68 1.35 3m8nA1 LYS 3 HE2 0.03 0.06 -0.06 -0.04 2.99 2.97 3m8nA1 LYS 3 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 3m8nA1 LEU 4 H 0.19 0.55 0.18 -0.55 8.37 8.75 3m8nA1 LEU 4 HA 0.15 0.30 1.13 -0.75 4.35 5.18 3m8nA1 LEU 4 HB2 -0.01 0.02 -0.13 -0.04 1.64 1.47 3m8nA1 LEU 4 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.76 3m8nA1 LEU 4 HG 0.09 -0.01 -0.48 -0.04 1.64 1.21 3m8nA1 LEU 4 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 3m8nA1 LEU 4 HD23 -0.08 0.00 -0.20 -0.04 0.89 0.57 3m8nA1 TYR 5 H 0.40 0.59 0.31 -0.55 8.29 9.04 3m8nA1 TYR 5 HA 0.13 0.33 0.93 -0.75 4.56 5.20 3m8nA1 TYR 5 HB2 0.22 -0.09 0.24 -0.04 3.06 3.38 3m8nA1 TYR 5 HB3 0.24 -0.01 0.03 -0.04 2.98 3.19 3m8nA1 TYR 5 HD2 0.20 0.07 -0.05 -0.04 7.15 7.33 3m8nA1 TYR 5 HE2 0.21 -0.01 -0.08 -0.04 6.85 6.93 3m8nA1 SER 6 H 0.15 0.67 0.30 -0.55 8.46 9.03 3m8nA1 SER 6 HA 0.11 0.08 0.71 -0.75 4.49 4.64 3m8nA1 SER 6 HB2 0.12 0.03 -0.39 -0.04 3.95 3.66 3m8nA1 SER 6 HB3 0.12 0.07 -0.12 -0.04 3.93 3.95 3m8nA1 GLN 8 HA 0.08 0.06 0.17 -0.75 4.36 3.92 3m8nA1 GLN 8 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 3m8nA1 GLN 8 HB3 0.03 -0.08 0.10 -0.04 2.02 2.02 3m8nA1 GLN 8 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 3m8nA1 GLN 8 HG3 0.03 0.03 -0.15 -0.04 2.39 2.26 3m8nA1 GLN 8 HE21 0.11 0.49 -0.19 -0.04 6.97 7.35 3m8nA1 GLN 8 HE22 0.05 -0.06 -0.18 -0.04 7.69 7.45 3m8nA1 ARG 9 H 0.06 0.10 0.12 -0.55 8.46 8.19 3m8nA1 ARG 9 HA 0.09 0.25 0.47 -0.75 4.34 4.40 3m8nA1 ARG 9 HB2 0.04 -0.07 0.08 -0.04 1.90 1.92 3m8nA1 ARG 9 HB3 0.11 0.02 0.13 -0.04 1.80 2.02 3m8nA1 ARG 9 HG2 0.05 0.08 -0.04 -0.04 1.67 1.71 3m8nA1 ARG 9 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 3m8nA1 ARG 9 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3m8nA1 ARG 9 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 3m8nA1 SER 10 H 0.11 0.13 -0.19 -0.55 8.46 7.97 3m8nA1 SER 10 HA 0.26 0.13 0.78 -0.75 4.49 4.90 3m8nA1 SER 10 HB2 0.12 0.05 0.09 -0.04 3.95 4.17 3m8nA1 SER 10 HB3 0.10 0.05 0.11 -0.04 3.93 4.15 3m8nA1 GLY 11 H 0.20 0.18 0.17 -0.55 8.43 8.44 3m8nA1 GLY 11 HA2 -0.08 0.22 0.33 -0.51 4.01 3.97 3m8nA1 GLY 11 HA3 -0.50 0.08 0.25 -0.51 4.01 3.33 3m8nA1 ASN 12 H 0.07 0.09 -0.04 -0.55 8.53 8.10 3m8nA1 ASN 12 HA -0.08 0.11 0.61 -0.75 4.76 4.64 3m8nA1 ASN 12 HB2 0.07 0.05 0.14 -0.04 2.88 3.10 3m8nA1 ASN 12 HB3 0.03 -0.03 0.07 -0.04 2.79 2.83 3m8nA1 ASN 12 HD21 0.13 0.03 0.04 -0.04 7.03 7.19 3m8nA1 ASN 12 HD22 0.09 0.08 0.08 -0.04 7.74 7.95 3m8nA1 SER 13 H 0.06 0.08 -0.34 -0.55 8.46 7.71 3m8nA1 SER 13 HA 0.03 0.06 0.44 -0.75 4.49 4.27 3m8nA1 SER 13 HB2 0.09 0.11 0.06 -0.04 3.95 4.16 3m8nA1 SER 13 HB3 0.09 0.07 -0.07 -0.04 3.93 3.98 3m8nA1 TYR 14 H 0.13 0.49 -0.16 -0.55 8.29 8.20 3m8nA1 TYR 14 HA -0.01 0.07 0.42 -0.75 4.56 4.30 3m8nA1 TYR 14 HB2 0.01 0.14 0.01 -0.04 3.06 3.17 3m8nA1 TYR 14 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 3m8nA1 TYR 14 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 3m8nA1 TYR 14 HE2 -0.29 0.08 -0.14 -0.04 6.85 6.46 3m8nA1 LYS 15 H -0.11 0.40 -0.24 -0.55 8.42 7.92 3m8nA1 LYS 15 HA -0.37 0.07 0.46 -0.75 4.32 3.73 3m8nA1 LYS 15 HB2 -0.10 0.16 0.12 -0.04 1.87 2.00 3m8nA1 LYS 15 HB3 -0.11 -0.06 -0.10 -0.04 1.79 1.48 3m8nA1 LYS 15 HG2 -0.09 0.07 0.11 -0.04 1.46 1.51 3m8nA1 LYS 15 HG3 -0.16 0.01 0.13 -0.04 1.46 1.40 3m8nA1 LYS 15 HD2 -0.23 -0.09 -0.01 -0.04 1.69 1.32 3m8nA1 LYS 15 HD3 -0.13 -0.02 0.16 -0.04 1.68 1.65 3m8nA1 LYS 15 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 3m8nA1 LYS 15 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.94 3m8nA1 VAL 16 H -0.10 0.29 -0.30 -0.55 8.24 7.58 3m8nA1 VAL 16 HA -0.14 0.03 0.33 -0.75 4.13 3.60 3m8nA1 VAL 16 HB -0.07 0.12 0.08 -0.04 2.12 2.20 3m8nA1 VAL 16 HG13 -0.16 -0.00 -0.22 -0.04 0.97 0.54 3m8nA1 VAL 16 HG23 -0.04 0.02 0.01 -0.04 0.95 0.89 3m8nA1 ARG 17 H -0.08 0.49 -0.05 -0.55 8.46 8.26 3m8nA1 ARG 17 HA -0.15 0.01 0.47 -0.75 4.34 3.92 3m8nA1 ARG 17 HB2 0.06 0.10 0.10 -0.04 1.90 2.12 3m8nA1 ARG 17 HB3 0.13 0.04 -0.10 -0.04 1.80 1.83 3m8nA1 ARG 17 HG2 0.22 -0.04 -0.05 -0.04 1.67 1.76 3m8nA1 ARG 17 HG3 0.10 -0.01 -0.06 -0.04 1.67 1.66 3m8nA1 ARG 17 HD2 0.31 0.11 -0.08 -0.04 3.22 3.52 3m8nA1 ARG 17 HD3 0.30 -0.02 -0.07 -0.04 3.22 3.38 3m8nA1 LEU 18 H -0.36 0.52 -0.34 -0.55 8.37 7.64 3m8nA1 LEU 18 HA -0.37 0.05 0.40 -0.75 4.35 3.68 3m8nA1 LEU 18 HB2 -0.96 0.08 0.08 -0.04 1.64 0.81 3m8nA1 LEU 18 HB3 -0.47 0.07 0.16 -0.04 1.64 1.36 3m8nA1 LEU 18 HG -0.31 -0.05 -0.18 -0.04 1.64 1.06 3m8nA1 LEU 18 HD13 -0.57 0.07 0.09 -0.04 0.93 0.49 3m8nA1 LEU 18 HD23 -0.42 -0.01 -0.03 -0.04 0.89 0.39 3m8nA1 ALA 19 H -0.23 0.53 -0.05 -0.55 8.40 8.10 3m8nA1 ALA 19 HA -0.15 -0.01 0.42 -0.75 4.34 3.84 3m8nA1 ALA 19 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 3m8nA1 LEU 20 H -0.21 0.55 -0.22 -0.55 8.37 7.94 3m8nA1 LEU 20 HA -0.11 -0.01 0.35 -0.75 4.35 3.83 3m8nA1 LEU 20 HB2 -0.28 0.08 0.07 -0.04 1.64 1.47 3m8nA1 LEU 20 HB3 -0.14 0.08 -0.04 -0.04 1.64 1.49 3m8nA1 LEU 20 HG -0.33 0.09 -0.03 -0.04 1.64 1.33 3m8nA1 LEU 20 HD13 -0.95 -0.03 -0.21 -0.04 0.93 -0.30 3m8nA1 LEU 20 HD23 -0.29 -0.00 -0.14 -0.04 0.89 0.42 3m8nA1 ALA 21 H -0.16 0.51 -0.21 -0.55 8.40 8.00 3m8nA1 ALA 21 HA -0.12 -0.02 0.50 -0.75 4.34 3.95 3m8nA1 ALA 21 HB3 -0.36 0.04 0.11 -0.04 1.41 1.16 3m8nA1 LEU 22 H -0.17 0.58 -0.07 -0.55 8.37 8.17 3m8nA1 LEU 22 HA -0.11 0.12 0.27 -0.75 4.35 3.87 3m8nA1 LEU 22 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.54 3m8nA1 LEU 22 HB3 -0.10 -0.08 -0.02 -0.04 1.64 1.41 3m8nA1 LEU 22 HG -0.19 0.21 -0.03 -0.04 1.64 1.59 3m8nA1 LEU 22 HD13 -0.11 -0.06 -0.13 -0.04 0.93 0.59 3m8nA1 LEU 22 HD23 -0.08 -0.01 -0.30 -0.04 0.89 0.46 3m8nA1 LEU 23 H -0.09 0.51 -0.22 -0.55 8.37 8.02 3m8nA1 LEU 23 HA -0.06 -0.01 0.51 -0.75 4.35 4.04 3m8nA1 LEU 23 HB2 -0.05 0.04 0.03 -0.04 1.64 1.62 3m8nA1 LEU 23 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 3m8nA1 LEU 23 HG -0.09 0.09 -0.03 -0.04 1.64 1.56 3m8nA1 LEU 23 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 3m8nA1 LEU 23 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 3m8nA1 ASP 24 H -0.05 0.38 -0.71 -0.55 8.40 7.47 3m8nA1 ASP 24 HA -0.01 0.06 0.29 -0.75 4.63 4.21 3m8nA1 ASP 24 HB2 -0.03 0.03 -0.09 -0.04 2.71 2.58 3m8nA1 ASP 24 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 3m8nA1 ALA 25 H 0.04 0.64 -0.04 -0.55 8.40 8.50 3m8nA1 ALA 25 HA 0.09 0.15 0.53 -0.75 4.34 4.35 3m8nA1 ALA 25 HB3 0.16 -0.02 -0.03 -0.04 1.41 1.48 3m8nA1 PRO 26 HA 0.13 0.08 0.62 -0.51 4.44 4.76 3m8nA1 PRO 26 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 3m8nA1 PRO 26 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 3m8nA1 PRO 26 HG2 0.00 -0.09 0.18 -0.04 2.03 2.09 3m8nA1 PRO 26 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 3m8nA1 PRO 26 HD2 0.06 0.06 0.25 -0.04 3.68 4.01 3m8nA1 PRO 26 HD3 0.05 0.31 0.30 -0.04 3.65 4.26 3m8nA1 TYR 27 H -0.00 0.31 0.29 -0.55 8.29 8.34 3m8nA1 TYR 27 HA 0.11 0.14 0.85 -0.75 4.56 4.91 3m8nA1 TYR 27 HB2 0.18 0.01 -0.07 -0.04 3.06 3.14 3m8nA1 TYR 27 HB3 0.28 0.05 -0.47 -0.04 2.98 2.80 3m8nA1 TYR 27 HD2 0.08 0.14 -0.25 -0.04 7.15 7.08 3m8nA1 TYR 27 HE2 0.08 0.00 -0.15 -0.04 6.85 6.74 3m8nA1 ARG 28 H 0.20 0.64 0.38 -0.55 8.46 9.13 3m8nA1 ARG 28 HA -0.14 0.11 0.93 -0.75 4.34 4.48 3m8nA1 ARG 28 HB2 -0.01 0.13 -0.03 -0.04 1.90 1.95 3m8nA1 ARG 28 HB3 0.03 -0.02 0.17 -0.04 1.80 1.94 3m8nA1 ARG 28 HG2 -0.04 0.07 -0.21 -0.04 1.67 1.45 3m8nA1 ARG 28 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 3m8nA1 ARG 28 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3m8nA1 ARG 28 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 3m8nA1 ALA 29 H -0.10 0.19 0.20 -0.55 8.40 8.15 3m8nA1 ALA 29 HA 0.13 0.19 0.63 -0.75 4.34 4.54 3m8nA1 ALA 29 HB3 0.06 0.01 0.03 -0.04 1.41 1.46 3m8nA1 VAL 30 H -0.06 0.84 0.36 -0.55 8.24 8.82 3m8nA1 VAL 30 HA -0.04 0.13 0.77 -0.75 4.13 4.23 3m8nA1 VAL 30 HB -0.46 -0.08 0.07 -0.04 2.12 1.61 3m8nA1 VAL 30 HG13 0.05 0.02 -0.06 -0.04 0.97 0.93 3m8nA1 VAL 30 HG23 -0.32 0.02 -0.15 -0.04 0.95 0.47 3m8nA1 GLU 31 H 0.01 0.15 0.07 -0.55 8.60 8.28 3m8nA1 GLU 31 HA 0.05 0.31 0.72 -0.75 4.29 4.62 3m8nA1 GLU 31 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3m8nA1 GLU 31 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 3m8nA1 GLU 31 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 3m8nA1 GLU 31 HG3 0.02 -0.09 -0.22 -0.04 2.34 2.01 3m8nA1 VAL 32 H 0.05 0.62 0.21 -0.55 8.24 8.56 3m8nA1 VAL 32 HA -0.00 0.16 0.81 -0.75 4.13 4.35 3m8nA1 VAL 32 HB -0.02 -0.06 0.03 -0.04 2.12 2.04 3m8nA1 VAL 32 HG13 -0.38 -0.01 -0.39 -0.04 0.97 0.15 3m8nA1 VAL 32 HG23 0.17 0.05 -0.23 -0.04 0.95 0.89 3m8nA1 ASP 33 H -0.03 0.22 -0.01 -0.55 8.40 8.03 3m8nA1 ASP 33 HA -0.01 0.21 0.91 -0.75 4.63 4.99 3m8nA1 ASP 33 HB2 -0.01 0.12 -0.01 -0.04 2.71 2.77 3m8nA1 ASP 33 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 3m8nA1 ILE 34 H -0.02 0.35 0.12 -0.55 8.25 8.15 3m8nA1 ILE 34 HA -0.06 -0.04 0.26 -0.75 4.18 3.59 3m8nA1 ILE 34 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 3m8nA1 ILE 34 HG12 0.00 0.03 0.07 -0.04 1.49 1.54 3m8nA1 ILE 34 HG13 -0.03 0.08 0.05 -0.04 1.21 1.26 3m8nA1 ILE 34 HG23 0.02 0.03 -0.11 -0.04 0.93 0.82 3m8nA1 ILE 34 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 3m8nA1 LEU 35 H -0.00 0.08 -0.30 -0.55 8.37 7.60 3m8nA1 LEU 35 HA 0.01 0.13 0.34 -0.75 4.35 4.07 3m8nA1 LEU 35 HB2 -0.04 -0.01 -0.00 -0.04 1.64 1.55 3m8nA1 LEU 35 HB3 -0.06 0.06 0.09 -0.04 1.64 1.69 3m8nA1 LEU 35 HG -0.03 -0.11 0.00 -0.04 1.64 1.46 3m8nA1 LEU 35 HD13 -0.15 0.02 -0.01 -0.04 0.93 0.75 3m8nA1 LEU 35 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 3m8nA1 ARG 36 H -0.02 0.35 -0.29 -0.55 8.46 7.95 3m8nA1 ARG 36 HA -0.01 0.25 0.94 -0.75 4.34 4.77 3m8nA1 ARG 36 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.94 3m8nA1 ARG 36 HB3 -0.01 0.02 0.19 -0.04 1.80 1.95 3m8nA1 ARG 36 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.65 3m8nA1 ARG 36 HG3 -0.02 -0.12 -0.29 -0.04 1.67 1.19 3m8nA1 ARG 36 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3m8nA1 ARG 36 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3m8nA1 GLY 37 H -0.02 0.44 -0.31 -0.55 8.43 8.00 3m8nA1 GLY 37 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 3m8nA1 GLY 37 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 3m8nA1 GLU 38 H -0.06 0.29 -0.30 -0.55 8.60 7.98 3m8nA1 GLU 38 HA -0.05 0.12 0.11 -0.75 4.29 3.73 3m8nA1 GLU 38 HB2 -0.09 -0.09 -0.18 -0.04 2.09 1.69 3m8nA1 GLU 38 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.91 3m8nA1 GLU 38 HG2 -0.02 0.08 -0.05 -0.04 2.34 2.31 3m8nA1 GLU 38 HG3 -0.03 0.06 -0.12 -0.04 2.34 2.21 3m8nA1 SER 39 H -0.19 0.07 -0.35 -0.55 8.46 7.45 3m8nA1 SER 39 HA -0.91 0.17 0.76 -0.75 4.49 3.76 3m8nA1 SER 39 HB2 -0.46 0.09 -0.02 -0.04 3.95 3.52 3m8nA1 SER 39 HB3 -0.55 -0.08 -0.11 -0.04 3.93 3.15 3m8nA1 ARG 40 H -0.06 0.45 -0.34 -0.55 8.46 7.97 3m8nA1 ARG 40 HA 0.04 0.26 0.77 -0.75 4.34 4.65 3m8nA1 ARG 40 HB2 -0.00 0.12 0.04 -0.04 1.90 2.02 3m8nA1 ARG 40 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 3m8nA1 ARG 40 HG2 0.00 0.06 -0.25 -0.04 1.67 1.45 3m8nA1 ARG 40 HG3 -0.02 -0.07 -0.12 -0.04 1.67 1.42 3m8nA1 ARG 40 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 3m8nA1 ARG 40 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3m8nA1 THR 41 H 0.03 0.10 -0.24 -0.55 8.28 7.62 3m8nA1 THR 41 HA 0.03 0.18 0.55 -0.75 4.39 4.39 3m8nA1 THR 41 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 3m8nA1 THR 41 HG23 0.01 0.02 0.02 -0.04 1.22 1.24 3m8nA1 PRO 42 HA 0.01 0.12 0.46 -0.51 4.44 4.53 3m8nA1 PRO 42 HB2 0.02 -0.08 0.10 -0.04 2.28 2.28 3m8nA1 PRO 42 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 3m8nA1 PRO 42 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3m8nA1 PRO 42 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3m8nA1 PRO 42 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 3m8nA1 PRO 42 HD3 0.02 0.23 0.14 -0.04 3.65 4.00 3m8nA1 ASP 43 H 0.03 0.11 -0.18 -0.55 8.40 7.81 3m8nA1 ASP 43 HA -0.00 0.07 0.25 -0.75 4.63 4.20 3m8nA1 ASP 43 HB2 0.06 -0.00 0.00 -0.04 2.71 2.73 3m8nA1 ASP 43 HB3 0.04 0.06 0.01 -0.04 2.70 2.76 3m8nA1 PHE 44 H 0.13 0.05 -0.34 -0.55 8.34 7.63 3m8nA1 PHE 44 HA -0.17 0.06 0.55 -0.75 4.62 4.30 3m8nA1 PHE 44 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.07 3m8nA1 PHE 44 HB3 -0.07 0.07 -0.13 -0.04 3.06 2.89 3m8nA1 PHE 44 HD2 -0.14 0.13 -0.14 -0.04 7.28 7.09 3m8nA1 PHE 44 HE2 -0.22 -0.08 -0.20 -0.04 7.38 6.83 3m8nA1 PHE 44 HZ -0.13 0.22 -0.14 -0.04 7.32 7.22 3m8nA1 LEU 45 H 0.06 0.65 -0.13 -0.55 8.37 8.40 3m8nA1 LEU 45 HA -0.03 0.24 0.27 -0.75 4.35 4.08 3m8nA1 LEU 45 HB2 0.01 0.04 0.04 -0.04 1.64 1.69 3m8nA1 LEU 45 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 3m8nA1 LEU 45 HG 0.11 0.01 -0.13 -0.04 1.64 1.58 3m8nA1 LEU 45 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 3m8nA1 LEU 45 HD23 0.07 0.07 -0.01 -0.04 0.89 0.98 3m8nA1 ALA 46 H -0.10 0.40 -0.50 -0.55 8.40 7.66 3m8nA1 ALA 46 HA -0.08 -0.01 0.34 -0.75 4.34 3.84 3m8nA1 ALA 46 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.33 3m8nA1 LYS 47 H -0.49 0.38 -0.30 -0.55 8.42 7.46 3m8nA1 LYS 47 HA -0.46 0.08 0.57 -0.75 4.32 3.76 3m8nA1 LYS 47 HB2 -1.27 0.02 0.00 -0.04 1.87 0.57 3m8nA1 LYS 47 HB3 -2.40 -0.09 -0.04 -0.04 1.79 -0.78 3m8nA1 LYS 47 HG2 -0.50 -0.06 -0.06 -0.04 1.46 0.80 3m8nA1 LYS 47 HG3 -0.46 0.04 0.01 -0.04 1.46 1.01 3m8nA1 LYS 47 HD2 -1.05 0.03 0.04 -0.04 1.69 0.67 3m8nA1 LYS 47 HD3 -0.91 -0.06 -0.05 -0.04 1.68 0.62 3m8nA1 LYS 47 HE2 -0.17 0.20 -0.04 -0.04 2.99 2.94 3m8nA1 LYS 47 HE3 -0.13 -0.08 -0.11 -0.04 2.99 2.63 3m8nA1 ASN 48 H -0.71 0.50 0.03 -0.55 8.53 7.79 3m8nA1 ASN 48 HA -0.18 0.23 0.40 -0.75 4.76 4.45 3m8nA1 ASN 48 HB2 -0.24 0.08 -0.01 -0.04 2.88 2.67 3m8nA1 ASN 48 HB3 -0.19 -0.00 0.09 -0.04 2.79 2.64 3m8nA1 ASN 48 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.91 3m8nA1 ASN 48 HD22 -0.04 0.17 0.06 -0.04 7.74 7.88 3m8nA1 PRO 49 HA -0.04 0.21 0.36 -0.51 4.44 4.46 3m8nA1 PRO 49 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.15 3m8nA1 PRO 49 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 3m8nA1 PRO 49 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 3m8nA1 PRO 49 HG3 -0.05 0.15 0.01 -0.04 2.03 2.11 3m8nA1 PRO 49 HD2 -0.04 -0.03 0.12 -0.04 3.68 3.69 3m8nA1 PRO 49 HD3 -0.08 0.27 0.03 -0.04 3.65 3.82 3m8nA1 SER 50 H -0.01 0.06 -0.30 -0.55 8.46 7.66 3m8nA1 SER 50 HA 0.02 0.19 0.69 -0.75 4.49 4.64 3m8nA1 SER 50 HB2 0.02 -0.07 -0.09 -0.04 3.95 3.77 3m8nA1 SER 50 HB3 0.02 0.02 0.11 -0.04 3.93 4.03 3m8nA1 GLY 51 H 0.09 0.48 -0.27 -0.55 8.43 8.18 3m8nA1 GLY 51 HA2 0.25 0.26 0.23 -0.51 4.01 4.25 3m8nA1 GLY 51 HA3 0.06 0.01 0.23 -0.51 4.01 3.81 3m8nA1 GLN 52 H 0.13 -0.01 -0.31 -0.55 8.47 7.73 3m8nA1 GLN 52 HA 0.05 0.06 0.34 -0.75 4.36 4.05 3m8nA1 GLN 52 HB2 0.06 -0.01 0.02 -0.04 2.15 2.18 3m8nA1 GLN 52 HB3 0.05 -0.03 -0.07 -0.04 2.02 1.93 3m8nA1 GLN 52 HG2 0.03 0.15 -0.20 -0.04 2.40 2.35 3m8nA1 GLN 52 HG3 0.03 -0.07 -0.12 -0.04 2.39 2.18 3m8nA1 GLN 52 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3m8nA1 GLN 52 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 3m8nA1 VAL 53 H 0.03 0.21 0.19 -0.55 8.24 8.13 3m8nA1 VAL 53 HA 0.15 0.12 0.43 -0.75 4.13 4.07 3m8nA1 VAL 53 HB -0.00 -0.07 0.10 -0.04 2.12 2.11 3m8nA1 VAL 53 HG13 0.07 0.03 -0.12 -0.04 0.97 0.91 3m8nA1 VAL 53 HG23 -0.16 0.03 -0.26 -0.04 0.95 0.52 3m8nA1 PRO 54 HA 0.14 0.35 0.45 -0.51 4.44 4.87 3m8nA1 PRO 54 HB2 0.06 0.10 -0.06 -0.04 2.28 2.34 3m8nA1 PRO 54 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 3m8nA1 PRO 54 HG2 0.04 -0.04 -0.11 -0.04 2.03 1.88 3m8nA1 PRO 54 HG3 0.02 0.14 -0.08 -0.04 2.03 2.07 3m8nA1 PRO 54 HD2 0.05 -0.07 0.04 -0.04 3.68 3.65 3m8nA1 PRO 54 HD3 0.05 -0.03 0.19 -0.04 3.65 3.82 3m8nA1 LEU 55 H 0.23 0.48 0.31 -0.55 8.37 8.84 3m8nA1 LEU 55 HA 0.11 0.24 0.74 -0.75 4.35 4.68 3m8nA1 LEU 55 HB2 0.14 0.10 -0.05 -0.04 1.64 1.78 3m8nA1 LEU 55 HB3 0.18 -0.09 0.07 -0.04 1.64 1.75 3m8nA1 LEU 55 HG 0.14 -0.03 -0.23 -0.04 1.64 1.47 3m8nA1 LEU 55 HD13 0.00 0.06 -0.19 -0.04 0.93 0.76 3m8nA1 LEU 55 HD23 -0.64 0.03 -0.22 -0.04 0.89 0.02 3m8nA1 LEU 56 H 0.10 0.69 0.24 -0.55 8.37 8.86 3m8nA1 LEU 56 HA 0.15 0.30 1.12 -0.75 4.35 5.17 3m8nA1 LEU 56 HB2 0.00 -0.06 -0.04 -0.04 1.64 1.51 3m8nA1 LEU 56 HB3 0.00 -0.08 0.18 -0.04 1.64 1.70 3m8nA1 LEU 56 HG 0.05 0.09 -0.37 -0.04 1.64 1.38 3m8nA1 LEU 56 HD13 -0.13 0.04 -0.14 -0.04 0.93 0.66 3m8nA1 LEU 56 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 3m8nA1 GLU 57 H 0.25 0.47 0.24 -0.55 8.60 9.02 3m8nA1 GLU 57 HA -0.16 0.14 0.81 -0.75 4.29 4.33 3m8nA1 GLU 57 HB2 0.16 -0.03 0.30 -0.04 2.09 2.48 3m8nA1 GLU 57 HB3 -0.01 0.15 -0.06 -0.04 1.99 2.03 3m8nA1 GLU 57 HG2 -0.56 -0.02 -0.05 -0.04 2.34 1.67 3m8nA1 GLU 57 HG3 0.61 -0.04 -0.01 -0.04 2.34 2.87 3m8nA1 THR 58 H -0.11 0.34 0.32 -0.55 8.28 8.28 3m8nA1 THR 58 HA 0.11 0.15 0.81 -0.75 4.39 4.71 3m8nA1 THR 58 HB -0.09 -0.10 0.27 -0.04 4.32 4.37 3m8nA1 THR 58 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 3m8nA1 ALA 59 H -0.05 0.00 0.12 -0.55 8.40 7.92 3m8nA1 ALA 59 HA -0.02 0.12 0.54 -0.75 4.34 4.23 3m8nA1 ALA 59 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.38 3m8nA1 PRO 60 HA -0.06 0.08 0.62 -0.51 4.44 4.57 3m8nA1 PRO 60 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.27 3m8nA1 PRO 60 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 3m8nA1 PRO 60 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3m8nA1 PRO 60 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 3m8nA1 PRO 60 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 3m8nA1 PRO 60 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 3m8nA1 GLY 61 H -0.10 0.12 0.10 -0.55 8.43 8.00 3m8nA1 GLY 61 HA2 0.01 0.00 0.26 -0.51 4.01 3.78 3m8nA1 GLY 61 HA3 -0.00 0.05 0.44 -0.51 4.01 3.99 3m8nA1 ARG 62 H -0.43 0.42 -0.40 -0.55 8.46 7.50 3m8nA1 ARG 62 HA -0.14 0.17 0.77 -0.75 4.34 4.38 3m8nA1 ARG 62 HB2 -0.10 0.07 -0.17 -0.04 1.90 1.66 3m8nA1 ARG 62 HB3 -0.14 -0.16 0.09 -0.04 1.80 1.55 3m8nA1 ARG 62 HG2 -0.08 0.01 -0.15 -0.04 1.67 1.41 3m8nA1 ARG 62 HG3 -0.05 0.06 0.07 -0.04 1.67 1.71 3m8nA1 ARG 62 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 3m8nA1 ARG 62 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 3m8nA1 TYR 63 H 0.05 0.24 0.09 -0.55 8.29 8.12 3m8nA1 TYR 63 HA -0.02 0.25 0.87 -0.75 4.56 4.91 3m8nA1 TYR 63 HB2 -0.09 0.13 0.06 -0.04 3.06 3.12 3m8nA1 TYR 63 HB3 -0.08 -0.04 -0.20 -0.04 2.98 2.63 3m8nA1 TYR 63 HD2 -0.03 0.05 -0.18 -0.04 7.15 6.95 3m8nA1 TYR 63 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 3m8nA1 LEU 64 H 0.03 0.73 0.33 -0.55 8.37 8.92 3m8nA1 LEU 64 HA -0.00 0.13 1.05 -0.75 4.35 4.78 3m8nA1 LEU 64 HB2 -0.14 0.00 0.02 -0.04 1.64 1.49 3m8nA1 LEU 64 HB3 -0.09 0.04 0.19 -0.04 1.64 1.74 3m8nA1 LEU 64 HG -0.00 0.07 -0.22 -0.04 1.64 1.44 3m8nA1 LEU 64 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.86 3m8nA1 LEU 64 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.63 3m8nA1 ALA 65 H 0.02 0.16 0.15 -0.55 8.40 8.18 3m8nA1 ALA 65 HA 0.04 0.28 0.88 -0.75 4.34 4.79 3m8nA1 ALA 65 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 3m8nA1 GLU 66 H 0.03 0.21 0.04 -0.55 8.60 8.34 3m8nA1 GLU 66 HA 0.02 0.01 0.40 -0.75 4.29 3.97 3m8nA1 GLU 66 HB2 0.01 0.25 0.36 -0.04 2.09 2.68 3m8nA1 GLU 66 HB3 0.01 -0.14 0.07 -0.04 1.99 1.88 3m8nA1 GLU 66 HG2 0.02 -0.02 -0.25 -0.04 2.34 2.05 3m8nA1 GLU 66 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 3m8nA1 SER 67 H 0.02 0.18 0.11 -0.55 8.46 8.22 3m8nA1 SER 67 HA 0.01 0.11 0.21 -0.75 4.49 4.06 3m8nA1 SER 67 HB2 -0.02 0.13 0.13 -0.04 3.95 4.15 3m8nA1 SER 67 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 3m8nA1 ASN 68 H -0.01 0.03 -0.33 -0.55 8.53 7.68 3m8nA1 ASN 68 HA -0.00 0.13 0.37 -0.75 4.76 4.50 3m8nA1 ASN 68 HB2 -0.08 -0.02 0.02 -0.04 2.88 2.76 3m8nA1 ASN 68 HB3 -0.11 0.09 -0.03 -0.04 2.79 2.69 3m8nA1 ASN 68 HD21 -0.02 -0.04 -0.10 -0.04 7.03 6.83 3m8nA1 ASN 68 HD22 -0.13 0.09 -0.06 -0.04 7.74 7.61 3m8nA1 ALA 69 H 0.00 0.12 -0.11 -0.55 8.40 7.86 3m8nA1 ALA 69 HA 0.07 0.07 0.68 -0.75 4.34 4.41 3m8nA1 ALA 69 HB3 0.02 0.08 0.11 -0.04 1.41 1.57 3m8nA1 ILE 70 H 0.05 0.60 -0.19 -0.55 8.25 8.15 3m8nA1 ILE 70 HA 0.10 0.05 0.42 -0.75 4.18 4.00 3m8nA1 ILE 70 HB 0.01 0.06 -0.05 -0.04 1.89 1.87 3m8nA1 ILE 70 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 3m8nA1 ILE 70 HG13 0.03 0.10 -0.41 -0.04 1.21 0.89 3m8nA1 ILE 70 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 3m8nA1 ILE 70 HD13 0.03 -0.02 -0.45 -0.04 0.88 0.40 3m8nA1 LEU 71 H 0.05 0.36 -0.26 -0.55 8.37 7.97 3m8nA1 LEU 71 HA -0.02 0.05 0.16 -0.75 4.35 3.79 3m8nA1 LEU 71 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 3m8nA1 LEU 71 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 3m8nA1 LEU 71 HG -0.03 0.22 -0.01 -0.04 1.64 1.78 3m8nA1 LEU 71 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 3m8nA1 LEU 71 HD23 -0.08 -0.00 -0.20 -0.04 0.89 0.57 3m8nA1 TRP 72 H 0.27 0.36 -0.26 -0.55 7.97 7.79 3m8nA1 TRP 72 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 3m8nA1 TRP 72 HB2 -0.01 0.02 0.12 -0.04 3.23 3.32 3m8nA1 TRP 72 HB3 0.03 0.10 0.12 -0.04 3.23 3.43 3m8nA1 TRP 72 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.16 3m8nA1 TRP 72 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 3m8nA1 TRP 72 HE3 0.13 0.09 -0.23 -0.04 7.59 7.54 3m8nA1 TRP 72 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 3m8nA1 TRP 72 HZ3 0.16 0.01 -0.04 -0.04 7.13 7.21 3m8nA1 TRP 72 HH2 0.05 -0.01 -0.03 -0.04 7.19 7.16 3m8nA1 TYR 73 H 0.46 0.50 -0.26 -0.55 8.29 8.44 3m8nA1 TYR 73 HA 0.00 -0.02 0.38 -0.75 4.56 4.17 3m8nA1 TYR 73 HB2 0.27 -0.01 0.09 -0.04 3.06 3.37 3m8nA1 TYR 73 HB3 0.07 0.13 0.11 -0.04 2.98 3.25 3m8nA1 TYR 73 HD2 0.11 -0.01 -0.09 -0.04 7.15 7.13 3m8nA1 TYR 73 HE2 0.14 -0.00 -0.05 -0.04 6.85 6.89 3m8nA1 LEU 74 H -0.00 0.47 -0.24 -0.55 8.37 8.06 3m8nA1 LEU 74 HA -0.23 0.06 0.37 -0.75 4.35 3.80 3m8nA1 LEU 74 HB2 -0.12 0.06 0.02 -0.04 1.64 1.55 3m8nA1 LEU 74 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.38 3m8nA1 LEU 74 HG -0.06 0.06 -0.06 -0.04 1.64 1.55 3m8nA1 LEU 74 HD13 -0.20 -0.04 -0.17 -0.04 0.93 0.48 3m8nA1 LEU 74 HD23 -0.53 -0.00 -0.11 -0.04 0.89 0.20 3m8nA1 ALA 75 H -0.27 0.28 -0.46 -0.55 8.40 7.40 3m8nA1 ALA 75 HA -0.18 0.12 0.36 -0.75 4.34 3.89 3m8nA1 ALA 75 HB3 -0.18 -0.04 -0.10 -0.04 1.41 1.05 3m8nA1 VAL 76 H -0.55 0.30 -0.21 -0.55 8.24 7.23 3m8nA1 VAL 76 HA -0.45 -0.07 0.42 -0.75 4.13 3.28 3m8nA1 VAL 76 HB -0.52 0.12 0.08 -0.04 2.12 1.77 3m8nA1 VAL 76 HG13 -0.26 -0.03 -0.10 -0.04 0.97 0.55 3m8nA1 VAL 76 HG23 -1.36 0.06 0.06 -0.04 0.95 -0.34 3m8nA1 GLY 77 H -0.18 0.09 0.21 -0.55 8.43 8.00 3m8nA1 GLY 77 HA2 -0.10 -0.04 0.37 -0.51 4.01 3.73 3m8nA1 GLY 77 HA3 -0.12 0.05 0.37 -0.51 4.01 3.80 3m8nA1 THR 78 H -0.14 0.29 -0.11 -0.55 8.28 7.77 3m8nA1 THR 78 HA -0.08 0.22 0.91 -0.75 4.39 4.68 3m8nA1 THR 78 HB -0.09 -0.10 0.17 -0.04 4.32 4.26 3m8nA1 THR 78 HG23 -0.12 0.09 -0.18 -0.04 1.22 0.97 3m8nA1 SER 79 H -0.07 0.20 0.14 -0.55 8.46 8.18 3m8nA1 SER 79 HA -0.06 0.14 0.58 -0.75 4.49 4.39 3m8nA1 SER 79 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 3m8nA1 SER 79 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.95 3m8nA1 LEU 80 H -0.08 0.07 -0.24 -0.55 8.37 7.57 3m8nA1 LEU 80 HA -0.07 0.30 0.69 -0.75 4.35 4.52 3m8nA1 LEU 80 HB2 -0.09 0.07 -0.08 -0.04 1.64 1.50 3m8nA1 LEU 80 HB3 -0.06 -0.22 -0.02 -0.04 1.64 1.30 3m8nA1 LEU 80 HG -0.08 0.01 -0.12 -0.04 1.64 1.41 3m8nA1 LEU 80 HD13 -0.09 0.01 -0.12 -0.04 0.93 0.69 3m8nA1 LEU 80 HD23 -0.07 0.03 -0.26 -0.04 0.89 0.55 3m8nA1 ALA 81 H -0.09 0.37 -0.40 -0.55 8.40 7.74 3m8nA1 ALA 81 HA -0.05 0.03 0.85 -0.75 4.34 4.42 3m8nA1 ALA 81 HB3 -0.14 0.03 0.05 -0.04 1.41 1.30 3m8nA1 PRO 82 HA -0.01 0.20 0.52 -0.51 4.44 4.64 3m8nA1 PRO 82 HB2 0.04 -0.15 -0.09 -0.04 2.28 2.05 3m8nA1 PRO 82 HB3 0.03 0.07 -0.05 -0.04 2.02 2.04 3m8nA1 PRO 82 HG2 0.07 -0.03 -0.37 -0.04 2.03 1.66 3m8nA1 PRO 82 HG3 0.07 0.05 -0.25 -0.04 2.03 1.86 3m8nA1 PRO 82 HD2 0.04 0.06 0.17 -0.04 3.68 3.90 3m8nA1 PRO 82 HD3 0.03 0.13 0.03 -0.04 3.65 3.80 3m8nA1 ASP 83 H 0.02 0.01 0.14 -0.55 8.40 8.01 3m8nA1 ASP 83 HA 0.00 0.26 0.49 -0.75 4.63 4.63 3m8nA1 ASP 83 HB2 0.01 -0.08 0.12 -0.04 2.71 2.72 3m8nA1 ASP 83 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.58 3m8nA1 THR 84 H 0.03 -0.01 0.12 -0.55 8.28 7.87 3m8nA1 THR 84 HA 0.03 0.17 0.60 -0.75 4.39 4.43 3m8nA1 THR 84 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 3m8nA1 THR 84 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 3m8nA1 ARG 85 H 0.04 0.15 0.14 -0.55 8.46 8.23 3m8nA1 ARG 85 HA 0.06 0.14 0.34 -0.75 4.34 4.13 3m8nA1 ARG 85 HB2 0.04 0.05 0.15 -0.04 1.90 2.10 3m8nA1 ARG 85 HB3 0.04 0.01 0.15 -0.04 1.80 1.95 3m8nA1 ARG 85 HG2 0.04 -0.02 0.09 -0.04 1.67 1.74 3m8nA1 ARG 85 HG3 0.06 0.03 0.09 -0.04 1.67 1.80 3m8nA1 ARG 85 HD2 0.04 0.03 0.04 -0.04 3.22 3.29 3m8nA1 ARG 85 HD3 0.03 -0.00 0.06 -0.04 3.22 3.26 3m8nA1 ASP 87 HA 0.10 -0.08 0.35 -0.75 4.63 4.25 3m8nA1 ASP 87 HB2 0.06 -0.04 0.06 -0.04 2.71 2.74 3m8nA1 ASP 87 HB3 0.07 0.04 -0.11 -0.04 2.70 2.65 3m8nA1 ARG 88 H 0.08 0.63 -0.48 -0.55 8.46 8.14 3m8nA1 ARG 88 HA 0.12 0.03 0.69 -0.75 4.34 4.42 3m8nA1 ARG 88 HB2 0.11 0.12 0.05 -0.04 1.90 2.14 3m8nA1 ARG 88 HB3 0.18 -0.05 -0.03 -0.04 1.80 1.86 3m8nA1 ARG 88 HG2 0.08 -0.02 -0.07 -0.04 1.67 1.62 3m8nA1 ARG 88 HG3 0.07 0.07 -0.31 -0.04 1.67 1.46 3m8nA1 ARG 88 HD2 0.09 -0.06 -0.19 -0.04 3.22 3.02 3m8nA1 ARG 88 HD3 0.14 -0.08 -0.07 -0.04 3.22 3.18 3m8nA1 ALA 89 H 0.09 0.45 0.31 -0.55 8.40 8.71 3m8nA1 ALA 89 HA 0.11 0.07 0.44 -0.75 4.34 4.21 3m8nA1 ALA 89 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 3m8nA1 GLU 90 H 0.11 0.14 -0.19 -0.55 8.60 8.11 3m8nA1 GLU 90 HA 0.07 0.07 0.53 -0.75 4.29 4.20 3m8nA1 GLU 90 HB2 0.18 0.07 0.13 -0.04 2.09 2.42 3m8nA1 GLU 90 HB3 0.27 0.05 0.05 -0.04 1.99 2.31 3m8nA1 GLU 90 HG2 0.09 0.02 0.03 -0.04 2.34 2.43 3m8nA1 GLU 90 HG3 0.09 -0.02 0.04 -0.04 2.34 2.42 3m8nA1 ALA 91 H 0.17 0.50 -0.18 -0.55 8.40 8.34 3m8nA1 ALA 91 HA 0.27 -0.06 0.50 -0.75 4.34 4.30 3m8nA1 ALA 91 HB3 0.15 0.03 0.12 -0.04 1.41 1.66 3m8nA1 LEU 92 H 0.16 0.40 -0.22 -0.55 8.37 8.17 3m8nA1 LEU 92 HA 0.04 0.02 0.46 -0.75 4.35 4.11 3m8nA1 LEU 92 HB2 0.16 0.07 0.16 -0.04 1.64 1.99 3m8nA1 LEU 92 HB3 0.26 -0.03 -0.01 -0.04 1.64 1.82 3m8nA1 LEU 92 HG 0.19 0.03 0.03 -0.04 1.64 1.85 3m8nA1 LEU 92 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3m8nA1 LEU 92 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3m8nA1 GLN 93 H 0.11 0.58 -0.05 -0.55 8.47 8.56 3m8nA1 GLN 93 HA 0.10 -0.02 0.46 -0.75 4.36 4.14 3m8nA1 GLN 93 HB2 -0.06 0.00 0.13 -0.04 2.15 2.18 3m8nA1 GLN 93 HB3 -0.16 0.14 0.24 -0.04 2.02 2.20 3m8nA1 GLN 93 HG2 -0.61 -0.01 -0.28 -0.04 2.40 1.46 3m8nA1 GLN 93 HG3 -0.22 -0.04 0.01 -0.04 2.39 2.10 3m8nA1 GLN 93 HE21 -0.60 -0.01 -0.02 -0.04 6.97 6.30 3m8nA1 GLN 93 HE22 -1.65 -0.00 -0.10 -0.04 7.69 5.90 3m8nA1 TRP 94 H 0.15 0.49 -0.22 -0.55 7.97 7.84 3m8nA1 TRP 94 HA -0.03 0.00 0.25 -0.75 4.62 4.09 3m8nA1 TRP 94 HB2 -0.01 0.10 0.13 -0.04 3.23 3.40 3m8nA1 TRP 94 HB3 -0.20 -0.06 0.10 -0.04 3.23 3.02 3m8nA1 TRP 94 HD1 0.03 0.11 -0.11 -0.04 7.22 7.20 3m8nA1 TRP 94 HE1 -0.20 0.02 0.03 -0.04 10.20 10.01 3m8nA1 TRP 94 HE3 -0.57 -0.07 0.00 -0.04 7.59 6.91 3m8nA1 TRP 94 HZ2 -0.81 0.01 -0.01 -0.04 7.44 6.59 3m8nA1 TRP 94 HZ3 -1.24 -0.00 -0.03 -0.04 7.13 5.82 3m8nA1 TRP 94 HH2 -0.35 0.07 -0.00 -0.04 7.19 6.86 3m8nA1 PHE 96 HA 0.06 -0.15 0.35 -0.75 4.62 4.12 3m8nA1 PHE 96 HB2 0.03 0.15 0.16 -0.04 3.15 3.44 3m8nA1 PHE 96 HB3 0.07 -0.08 0.01 -0.04 3.06 3.03 3m8nA1 PHE 96 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.19 3m8nA1 PHE 96 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.27 3m8nA1 PHE 96 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 3m8nA1 PHE 97 H 0.24 0.72 -0.69 -0.55 8.34 8.07 3m8nA1 PHE 97 HA -0.18 -0.03 0.48 -0.75 4.62 4.13 3m8nA1 PHE 97 HB2 -0.20 0.02 0.06 -0.04 3.15 2.99 3m8nA1 PHE 97 HB3 -0.02 0.15 0.16 -0.04 3.06 3.31 3m8nA1 PHE 97 HD2 0.01 0.04 -0.05 -0.04 7.28 7.23 3m8nA1 PHE 97 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 3m8nA1 PHE 97 HZ 0.07 0.10 0.07 -0.04 7.32 7.51 3m8nA1 GLU 98 H 0.17 0.69 0.39 -0.55 8.60 9.30 3m8nA1 GLU 98 HA -0.16 -0.05 0.50 -0.75 4.29 3.83 3m8nA1 GLU 98 HB2 0.08 0.13 0.09 -0.04 2.09 2.36 3m8nA1 GLU 98 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 3m8nA1 GLU 98 HG2 0.03 -0.13 0.05 -0.04 2.34 2.24 3m8nA1 GLU 98 HG3 0.05 0.11 -0.31 -0.04 2.34 2.15 3m8nA1 GLN 99 H 0.00 0.23 -0.33 -0.55 8.47 7.83 3m8nA1 GLN 99 HA -0.00 -0.06 0.41 -0.75 4.36 3.95 3m8nA1 GLN 99 HB2 0.04 0.01 0.13 -0.04 2.15 2.28 3m8nA1 GLN 99 HB3 0.16 0.13 0.08 -0.04 2.02 2.34 3m8nA1 GLN 99 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 3m8nA1 GLN 99 HG3 0.07 0.02 -0.00 -0.04 2.39 2.44 3m8nA1 GLN 99 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 3m8nA1 GLN 99 HE22 -0.01 0.06 -0.02 -0.04 7.69 7.67 3m8nA1 HIS 100 H -0.07 0.44 0.01 -0.55 8.41 8.25 3m8nA1 HIS 100 HA -0.03 0.16 0.95 -0.75 4.63 4.95 3m8nA1 HIS 100 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.28 3m8nA1 HIS 100 HB3 0.00 -0.02 0.06 -0.04 3.20 3.20 3m8nA1 HIS 100 HD2 0.05 0.15 -0.07 -0.04 6.97 7.06 3m8nA1 HIS 100 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 3m8nA1 ALA 101 H -0.68 0.44 0.02 -0.55 8.40 7.62 3m8nA1 ALA 101 HA -0.24 0.19 0.93 -0.75 4.34 4.46 3m8nA1 ALA 101 HB3 -0.90 0.02 0.07 -0.04 1.41 0.55 3m8nA1 LEU 102 H -0.34 0.37 0.19 -0.55 8.37 8.05 3m8nA1 LEU 102 HA -0.20 0.13 0.95 -0.75 4.35 4.48 3m8nA1 LEU 102 HB2 -0.12 0.08 0.25 -0.04 1.64 1.81 3m8nA1 LEU 102 HB3 -0.01 -0.05 -0.06 -0.04 1.64 1.48 3m8nA1 LEU 102 HG -0.12 -0.06 0.03 -0.04 1.64 1.45 3m8nA1 LEU 102 HD13 -0.15 0.03 -0.12 -0.04 0.93 0.66 3m8nA1 LEU 102 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 3m8nA1 GLU 103 H -0.10 0.54 0.17 -0.55 8.60 8.66 3m8nA1 GLU 103 HA -0.39 -0.05 0.49 -0.75 4.29 3.59 3m8nA1 GLU 103 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 3m8nA1 GLU 103 HB3 -0.06 0.32 0.21 -0.04 1.99 2.42 3m8nA1 GLU 103 HG2 -0.03 0.11 -0.01 -0.04 2.34 2.37 3m8nA1 GLU 103 HG3 -0.12 -0.05 -0.39 -0.04 2.34 1.73 3m8nA1 PRO 104 HA -0.12 0.05 0.29 -0.51 4.44 4.15 3m8nA1 PRO 104 HB2 0.01 0.08 -0.11 -0.04 2.28 2.21 3m8nA1 PRO 104 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 3m8nA1 PRO 104 HG2 -0.00 0.31 -0.02 -0.04 2.03 2.27 3m8nA1 PRO 104 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 3m8nA1 PRO 104 HD2 -0.13 0.09 -0.73 -0.04 3.68 2.87 3m8nA1 PRO 104 HD3 -0.09 0.21 -0.12 -0.04 3.65 3.60 3m8nA1 ASN 105 H -0.20 0.21 -0.69 -0.55 8.53 7.30 3m8nA1 ASN 105 HA -0.29 0.15 0.99 -0.75 4.76 4.86 3m8nA1 ASN 105 HB2 -0.06 0.11 0.17 -0.04 2.88 3.06 3m8nA1 ASN 105 HB3 0.14 0.09 0.13 -0.04 2.79 3.12 3m8nA1 ASN 105 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.98 3m8nA1 ASN 105 HD22 -0.03 0.43 -0.01 -0.04 7.74 8.09 3m8nA1 ILE 106 H -0.21 0.36 0.28 -0.55 8.25 8.13 3m8nA1 ILE 106 HA -0.07 0.10 0.58 -0.75 4.18 4.03 3m8nA1 ILE 106 HB -0.24 0.02 0.09 -0.04 1.89 1.72 3m8nA1 ILE 106 HG12 -0.82 0.00 0.03 -0.04 1.49 0.65 3m8nA1 ILE 106 HG13 -0.32 0.04 0.18 -0.04 1.21 1.07 3m8nA1 ILE 106 HG23 -0.22 -0.00 -0.16 -0.04 0.93 0.51 3m8nA1 ILE 106 HD13 -0.59 0.01 -0.01 -0.04 0.88 0.25 3m8nA1 GLY 107 H -0.46 0.55 0.12 -0.55 8.43 8.09 3m8nA1 GLY 107 HA2 -0.94 0.01 0.49 -0.51 4.01 3.06 3m8nA1 GLY 107 HA3 -0.97 0.11 0.39 -0.51 4.01 3.02 3m8nA1 SER 108 H -0.50 0.25 -0.34 -0.55 8.46 7.32 3m8nA1 SER 108 HA -0.20 0.03 0.57 -0.75 4.49 4.13 3m8nA1 SER 108 HB2 -2.21 0.06 -0.02 -0.04 3.95 1.73 3m8nA1 SER 108 HB3 -0.45 -0.05 0.04 -0.04 3.93 3.44 3m8nA1 ALA 109 H -0.65 0.55 -0.18 -0.55 8.40 7.57 3m8nA1 ALA 109 HA 0.07 -0.04 0.48 -0.75 4.34 4.10 3m8nA1 ALA 109 HB3 0.21 0.07 0.15 -0.04 1.41 1.80 3m8nA1 TYR 110 H 0.05 0.63 -0.12 -0.55 8.29 8.29 3m8nA1 TYR 110 HA 0.01 0.05 0.38 -0.75 4.56 4.24 3m8nA1 TYR 110 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 3m8nA1 TYR 110 HB3 -0.06 0.06 0.19 -0.04 2.98 3.13 3m8nA1 TYR 110 HD2 0.08 0.01 -0.03 -0.04 7.15 7.17 3m8nA1 TYR 110 HE2 0.04 -0.00 0.05 -0.04 6.85 6.90 3m8nA1 PHE 111 H 0.05 0.50 -0.23 -0.55 8.34 8.10 3m8nA1 PHE 111 HA -0.39 0.01 0.39 -0.75 4.62 3.88 3m8nA1 PHE 111 HB2 -0.21 0.03 0.16 -0.04 3.15 3.09 3m8nA1 PHE 111 HB3 -0.46 0.06 0.22 -0.04 3.06 2.84 3m8nA1 PHE 111 HD2 -1.24 0.01 -0.05 -0.04 7.28 5.97 3m8nA1 PHE 111 HE2 -0.82 -0.03 -0.04 -0.04 7.38 6.46 3m8nA1 PHE 111 HZ -0.34 -0.00 -0.06 -0.04 7.32 6.88 3m8nA1 TRP 112 H 0.11 0.72 -0.03 -0.55 7.97 8.21 3m8nA1 TRP 112 HA -0.09 -0.00 0.42 -0.75 4.62 4.20 3m8nA1 TRP 112 HB2 0.22 0.10 0.10 -0.04 3.23 3.61 3m8nA1 TRP 112 HB3 0.21 0.03 -0.07 -0.04 3.23 3.37 3m8nA1 TRP 112 HD1 -0.12 0.08 0.05 -0.04 7.22 7.19 3m8nA1 TRP 112 HE1 0.14 -0.02 0.00 -0.04 10.20 10.28 3m8nA1 TRP 112 HE3 0.08 -0.01 0.07 -0.04 7.59 7.69 3m8nA1 TRP 112 HZ2 0.16 -0.01 -0.01 -0.04 7.44 7.54 3m8nA1 TRP 112 HZ3 0.10 0.00 -0.00 -0.04 7.13 7.19 3m8nA1 TRP 112 HH2 0.16 -0.00 -0.01 -0.04 7.19 7.30 3m8nA1 LEU 113 H 0.14 0.73 0.05 -0.55 8.37 8.75 3m8nA1 LEU 113 HA 0.10 -0.06 0.44 -0.75 4.35 4.08 3m8nA1 LEU 113 HB2 0.09 0.16 0.06 -0.04 1.64 1.91 3m8nA1 LEU 113 HB3 0.08 -0.06 0.07 -0.04 1.64 1.69 3m8nA1 LEU 113 HG 0.29 0.05 0.14 -0.04 1.64 2.08 3m8nA1 LEU 113 HD13 0.16 0.02 -0.01 -0.04 0.93 1.06 3m8nA1 LEU 113 HD23 0.21 -0.04 -0.12 -0.04 0.89 0.90 3m8nA1 CYS 114 H -0.22 0.29 -0.22 -0.55 8.50 7.80 3m8nA1 CYS 114 HA -0.11 0.20 1.06 -0.75 4.58 4.97 3m8nA1 CYS 114 HB2 -0.59 0.12 0.10 -0.04 2.97 2.56 3m8nA1 CYS 114 HB3 -0.16 -0.06 0.09 -0.04 2.97 2.80 3m8nA1 LEU 115 H -0.48 0.29 0.01 -0.55 8.37 7.64 3m8nA1 LEU 115 HA -0.31 0.17 0.85 -0.75 4.35 4.31 3m8nA1 LEU 115 HB2 -0.69 0.03 0.08 -0.04 1.64 1.03 3m8nA1 LEU 115 HB3 -0.88 0.11 0.23 -0.04 1.64 1.06 3m8nA1 LEU 115 HG -0.32 -0.09 -0.05 -0.04 1.64 1.14 3m8nA1 LEU 115 HD13 -0.13 0.00 0.02 -0.04 0.93 0.78 3m8nA1 LEU 115 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3m8nA1 VAL 116 H -0.58 0.46 0.21 -0.55 8.24 7.78 3m8nA1 VAL 116 HA -0.35 0.00 0.62 -0.75 4.13 3.65 3m8nA1 VAL 116 HB -0.27 0.06 0.24 -0.04 2.12 2.11 3m8nA1 VAL 116 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.75 3m8nA1 VAL 116 HG23 -1.23 0.00 -0.00 -0.04 0.95 -0.33 3m8nA1 LYS 117 H -0.11 0.11 0.17 -0.55 8.42 8.04 3m8nA1 LYS 117 HA -0.05 0.06 0.37 -0.75 4.32 3.93 3m8nA1 LYS 117 HB2 -0.06 0.05 0.17 -0.04 1.87 1.99 3m8nA1 LYS 117 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.81 3m8nA1 LYS 117 HG2 -0.02 -0.06 0.08 -0.04 1.46 1.41 3m8nA1 LYS 117 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 3m8nA1 LYS 117 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3m8nA1 LYS 117 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 3m8nA1 LYS 117 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3m8nA1 LYS 117 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3m8nA1 GLY 118 H -0.00 0.13 0.19 -0.55 8.43 8.19 3m8nA1 GLY 118 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 3m8nA1 GLY 118 HA3 0.03 0.04 0.48 -0.51 4.01 4.05 3m8nA1 GLY 119 H 0.06 0.47 -0.08 -0.55 8.43 8.34 3m8nA1 GLY 119 HA2 0.28 0.06 0.50 -0.51 4.01 4.33 3m8nA1 GLY 119 HA3 0.32 0.26 0.31 -0.51 4.01 4.39 3m8nA1 ARG 120 H 0.09 0.14 -0.07 -0.55 8.46 8.07 3m8nA1 ARG 120 HA 0.12 0.10 0.43 -0.75 4.34 4.23 3m8nA1 ARG 120 HB2 0.06 0.11 0.09 -0.04 1.90 2.12 3m8nA1 ARG 120 HB3 0.03 -0.05 0.05 -0.04 1.80 1.79 3m8nA1 ARG 120 HG2 -0.00 -0.03 -0.31 -0.04 1.67 1.28 3m8nA1 ARG 120 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.62 3m8nA1 ARG 120 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3m8nA1 ARG 120 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 3m8nA1 ASP 121 H 0.03 0.16 -0.22 -0.55 8.40 7.83 3m8nA1 ASP 121 HA -0.05 0.08 0.54 -0.75 4.63 4.44 3m8nA1 ASP 121 HB2 0.00 0.08 0.08 -0.04 2.71 2.84 3m8nA1 ASP 121 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 3m8nA1 LEU 122 H 0.02 0.18 -0.45 -0.55 8.37 7.58 3m8nA1 LEU 122 HA -0.07 0.08 0.56 -0.75 4.35 4.16 3m8nA1 LEU 122 HB2 0.05 0.17 0.12 -0.04 1.64 1.94 3m8nA1 LEU 122 HB3 -0.13 -0.04 0.11 -0.04 1.64 1.53 3m8nA1 LEU 122 HG 0.05 0.00 0.03 -0.04 1.64 1.69 3m8nA1 LEU 122 HD13 0.22 0.00 -0.00 -0.04 0.93 1.11 3m8nA1 LEU 122 HD23 0.02 -0.01 0.02 -0.04 0.89 0.89 3m8nA1 GLN 123 H -0.10 0.40 -0.45 -0.55 8.47 7.76 3m8nA1 GLN 123 HA -0.29 0.23 1.10 -0.75 4.36 4.64 3m8nA1 GLN 123 HB2 -0.04 0.08 0.09 -0.04 2.15 2.23 3m8nA1 GLN 123 HB3 -0.44 -0.16 0.20 -0.04 2.02 1.58 3m8nA1 GLN 123 HG2 -0.74 -0.01 -0.49 -0.04 2.40 1.11 3m8nA1 GLN 123 HG3 -1.12 -0.01 -0.06 -0.04 2.39 1.17 3m8nA1 GLN 123 HE21 -0.60 -0.02 -0.00 -0.04 6.97 6.30 3m8nA1 GLN 123 HE22 -2.06 0.00 -0.05 -0.04 7.69 5.54 3m8nA1 THR 124 H -0.25 0.31 -0.11 -0.55 8.28 7.69 3m8nA1 THR 124 HA -0.19 0.08 0.30 -0.75 4.39 3.82 3m8nA1 THR 124 HB -0.22 -0.01 0.08 -0.04 4.32 4.12 3m8nA1 THR 124 HG23 -0.13 0.03 0.08 -0.04 1.22 1.16 3m8nA1 HIS 125 H -0.39 0.12 -0.25 -0.55 8.41 7.35 3m8nA1 HIS 125 HA -0.16 0.11 0.55 -0.75 4.63 4.38 3m8nA1 HIS 125 HB2 -0.19 0.03 -0.02 -0.04 3.26 3.05 3m8nA1 HIS 125 HB3 -0.15 0.02 0.07 -0.04 3.20 3.09 3m8nA1 HIS 125 HD2 -0.11 0.05 0.01 -0.04 6.97 6.88 3m8nA1 HIS 125 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.64 3m8nA1 ALA 126 H -0.46 0.50 -0.24 -0.55 8.40 7.65 3m8nA1 ALA 126 HA -0.55 0.13 0.62 -0.75 4.34 3.79 3m8nA1 ALA 126 HB3 -1.26 0.03 0.10 -0.04 1.41 0.25 3m8nA1 LEU 127 H -0.55 0.39 0.01 -0.55 8.37 7.67 3m8nA1 LEU 127 HA -0.25 0.02 0.30 -0.75 4.35 3.66 3m8nA1 LEU 127 HB2 -0.20 0.14 0.16 -0.04 1.64 1.71 3m8nA1 LEU 127 HB3 -0.10 0.00 0.01 -0.04 1.64 1.50 3m8nA1 LEU 127 HG 0.15 -0.04 0.09 -0.04 1.64 1.80 3m8nA1 LEU 127 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 3m8nA1 LEU 127 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 3m8nA1 GLU 128 H -0.17 0.24 -0.17 -0.55 8.60 7.95 3m8nA1 GLU 128 HA -0.02 0.08 0.31 -0.75 4.29 3.91 3m8nA1 GLU 128 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 3m8nA1 GLU 128 HB3 -0.06 0.05 0.11 -0.04 1.99 2.05 3m8nA1 GLU 128 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3m8nA1 GLU 128 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 3m8nA1 ASP 129 H -0.17 0.29 -0.17 -0.55 8.40 7.81 3m8nA1 ASP 129 HA 0.04 0.06 0.72 -0.75 4.63 4.70 3m8nA1 ASP 129 HB2 -0.24 0.27 0.20 -0.04 2.71 2.90 3m8nA1 ASP 129 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.65 3m8nA1 TRP 130 H -0.11 0.43 -0.04 -0.55 7.97 7.70 3m8nA1 TRP 130 HA 0.08 0.01 0.44 -0.75 4.62 4.39 3m8nA1 TRP 130 HB2 0.03 0.12 0.19 -0.04 3.23 3.52 3m8nA1 TRP 130 HB3 0.13 0.08 0.06 -0.04 3.23 3.46 3m8nA1 TRP 130 HD1 0.04 -0.06 0.01 -0.04 7.22 7.18 3m8nA1 TRP 130 HE1 0.03 0.03 0.07 -0.04 10.20 10.29 3m8nA1 TRP 130 HE3 0.07 0.03 -0.02 -0.04 7.59 7.63 3m8nA1 TRP 130 HZ2 -0.03 0.01 -0.00 -0.04 7.44 7.39 3m8nA1 TRP 130 HZ3 0.10 0.02 -0.06 -0.04 7.13 7.14 3m8nA1 TRP 130 HH2 -0.41 0.02 -0.04 -0.04 7.19 6.72 3m8nA1 LEU 131 H 0.15 0.59 -0.06 -0.55 8.37 8.51 3m8nA1 LEU 131 HA -0.20 0.03 0.39 -0.75 4.35 3.81 3m8nA1 LEU 131 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 3m8nA1 LEU 131 HB3 0.11 -0.01 0.01 -0.04 1.64 1.70 3m8nA1 LEU 131 HG -0.08 0.07 0.03 -0.04 1.64 1.61 3m8nA1 LEU 131 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3m8nA1 LEU 131 HD23 -0.94 -0.01 -0.09 -0.04 0.89 -0.19 3m8nA1 GLU 132 H 0.13 0.62 -0.14 -0.55 8.60 8.67 3m8nA1 GLU 132 HA 0.23 -0.02 0.43 -0.75 4.29 4.18 3m8nA1 GLU 132 HB2 0.10 -0.07 0.17 -0.04 2.09 2.24 3m8nA1 GLU 132 HB3 0.09 0.36 0.43 -0.04 1.99 2.83 3m8nA1 GLU 132 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 3m8nA1 GLU 132 HG3 0.10 0.04 0.01 -0.04 2.34 2.44 3m8nA1 ARG 133 H 0.20 0.81 -0.21 -0.55 8.46 8.71 3m8nA1 ARG 133 HA 0.14 0.02 0.35 -0.75 4.34 4.09 3m8nA1 ARG 133 HB2 0.17 0.03 0.08 -0.04 1.90 2.14 3m8nA1 ARG 133 HB3 0.10 -0.03 0.06 -0.04 1.80 1.89 3m8nA1 ARG 133 HG2 0.12 -0.06 0.05 -0.04 1.67 1.74 3m8nA1 ARG 133 HG3 0.15 -0.03 -0.03 -0.04 1.67 1.72 3m8nA1 ARG 133 HD2 0.08 -0.03 0.00 -0.04 3.22 3.23 3m8nA1 ARG 133 HD3 0.09 0.03 0.01 -0.04 3.22 3.30 3m8nA1 GLY 134 H 0.24 0.73 0.05 -0.55 8.43 8.90 3m8nA1 GLY 134 HA2 -0.05 0.02 0.60 -0.51 4.01 4.07 3m8nA1 GLY 134 HA3 0.10 0.08 0.35 -0.51 4.01 4.03 3m8nA1 TYR 135 H 0.32 0.65 -0.19 -0.55 8.29 8.52 3m8nA1 TYR 135 HA 0.12 0.00 0.49 -0.75 4.56 4.42 3m8nA1 TYR 135 HB2 0.20 0.22 0.14 -0.04 3.06 3.58 3m8nA1 TYR 135 HB3 0.25 -0.04 -0.03 -0.04 2.98 3.12 3m8nA1 TYR 135 HD2 0.28 0.05 -0.05 -0.04 7.15 7.39 3m8nA1 TYR 135 HE2 0.24 0.06 0.03 -0.04 6.85 7.14 3m8nA1 ALA 136 H 0.23 0.41 -0.13 -0.55 8.40 8.36 3m8nA1 ALA 136 HA 0.20 0.04 0.56 -0.75 4.34 4.38 3m8nA1 ALA 136 HB3 0.15 0.04 0.14 -0.04 1.41 1.70 3m8nA1 ALA 137 H 0.10 0.38 -0.31 -0.55 8.40 8.03 3m8nA1 ALA 137 HA 0.29 0.01 0.50 -0.75 4.34 4.39 3m8nA1 ALA 137 HB3 -0.07 0.03 0.07 -0.04 1.41 1.39 3m8nA1 LEU 138 H -0.03 0.58 0.04 -0.55 8.37 8.41 3m8nA1 LEU 138 HA -0.10 0.00 0.41 -0.75 4.35 3.91 3m8nA1 LEU 138 HB2 -0.33 0.08 0.17 -0.04 1.64 1.51 3m8nA1 LEU 138 HB3 -0.94 -0.05 0.07 -0.04 1.64 0.67 3m8nA1 LEU 138 HG -0.28 0.06 0.12 -0.04 1.64 1.51 3m8nA1 LEU 138 HD13 -0.48 -0.03 -0.09 -0.04 0.93 0.29 3m8nA1 LEU 138 HD23 -0.28 -0.02 0.03 -0.04 0.89 0.58 3m8nA1 GLN 139 H 0.17 0.26 -0.67 -0.55 8.47 7.68 3m8nA1 GLN 139 HA 0.35 0.03 0.51 -0.75 4.36 4.49 3m8nA1 GLN 139 HB2 0.31 0.16 0.13 -0.04 2.15 2.71 3m8nA1 GLN 139 HB3 0.20 0.10 0.05 -0.04 2.02 2.34 3m8nA1 GLN 139 HG2 0.17 -0.04 -0.01 -0.04 2.40 2.48 3m8nA1 GLN 139 HG3 0.17 -0.06 -0.04 -0.04 2.39 2.42 3m8nA1 GLN 139 HE21 0.12 0.02 0.02 -0.04 6.97 7.09 3m8nA1 GLN 139 HE22 0.15 -0.05 0.03 -0.04 7.69 7.78 3m8nA1 VAL 140 H 0.21 0.40 -0.09 -0.55 8.24 8.21 3m8nA1 VAL 140 HA 0.16 -0.02 0.42 -0.75 4.13 3.95 3m8nA1 VAL 140 HB 0.32 0.19 0.20 -0.04 2.12 2.79 3m8nA1 VAL 140 HG13 0.04 -0.03 0.07 -0.04 0.97 1.00 3m8nA1 VAL 140 HG23 0.23 0.06 0.09 -0.04 0.95 1.29 3m8nA1 GLU 142 HA 0.08 -0.19 0.28 -0.75 4.29 3.71 3m8nA1 GLU 142 HB2 0.42 0.08 0.17 -0.04 2.09 2.73 3m8nA1 GLU 142 HB3 0.24 0.10 0.15 -0.04 1.99 2.43 3m8nA1 GLU 142 HG2 0.18 0.08 0.03 -0.04 2.34 2.58 3m8nA1 GLU 142 HG3 0.11 -0.01 -0.21 -0.04 2.34 2.19 3m8nA1 ASN 143 H 0.13 0.81 -0.50 -0.55 8.53 8.42 3m8nA1 ASN 143 HA 0.05 -0.02 0.38 -0.75 4.76 4.42 3m8nA1 ASN 143 HB2 0.08 -0.07 0.10 -0.04 2.88 2.95 3m8nA1 ASN 143 HB3 0.12 0.26 0.17 -0.04 2.79 3.30 3m8nA1 ASN 143 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.00 3m8nA1 ASN 143 HD22 0.06 -0.02 0.04 -0.04 7.74 7.77 3m8nA1 HIS 144 H 0.12 0.41 0.06 -0.55 8.41 8.45 3m8nA1 HIS 144 HA -0.02 0.05 0.47 -0.75 4.63 4.37 3m8nA1 HIS 144 HB2 0.11 0.10 0.09 -0.04 3.26 3.53 3m8nA1 HIS 144 HB3 -0.28 0.01 -0.02 -0.04 3.20 2.86 3m8nA1 HIS 144 HD2 0.19 -0.03 0.02 -0.04 6.97 7.11 3m8nA1 HIS 144 HE1 -0.30 0.16 0.04 -0.04 7.75 7.60 3m8nA1 LEU 145 H -0.15 0.20 -0.20 -0.55 8.37 7.67 3m8nA1 LEU 145 HA -0.43 0.19 0.35 -0.75 4.35 3.70 3m8nA1 LEU 145 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.43 3m8nA1 LEU 145 HB3 -0.18 0.03 0.02 -0.04 1.64 1.47 3m8nA1 LEU 145 HG -0.80 -0.07 -0.18 -0.04 1.64 0.54 3m8nA1 LEU 145 HD13 -0.36 0.03 -0.14 -0.04 0.93 0.41 3m8nA1 LEU 145 HD23 -0.86 0.01 -0.26 -0.04 0.89 -0.26 3m8nA1 LYS 146 H -0.11 0.21 -0.84 -0.55 8.42 7.13 3m8nA1 LYS 146 HA -0.06 0.01 0.53 -0.75 4.32 4.05 3m8nA1 LYS 146 HB2 -0.04 0.34 0.15 -0.04 1.87 2.29 3m8nA1 LYS 146 HB3 -0.03 -0.07 -0.00 -0.04 1.79 1.64 3m8nA1 LYS 146 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.35 3m8nA1 LYS 146 HG3 -0.00 0.06 -0.03 -0.04 1.46 1.45 3m8nA1 LYS 146 HD2 0.02 0.11 0.09 -0.04 1.69 1.86 3m8nA1 LYS 146 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 3m8nA1 LYS 146 HE2 0.05 0.06 -0.36 -0.04 2.99 2.70 3m8nA1 LYS 146 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 3m8nA1 THR 147 H -0.14 0.24 -0.05 -0.55 8.28 7.78 3m8nA1 THR 147 HA -0.08 0.26 1.04 -0.75 4.39 4.85 3m8nA1 THR 147 HB -0.06 -0.05 0.20 -0.04 4.32 4.37 3m8nA1 THR 147 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 3m8nA1 ASN 148 H -0.24 0.30 -0.52 -0.55 8.53 7.52 3m8nA1 ASN 148 HA -0.15 0.05 0.77 -0.75 4.76 4.67 3m8nA1 ASN 148 HB2 -0.68 0.13 -0.11 -0.04 2.88 2.18 3m8nA1 ASN 148 HB3 -0.32 0.07 -0.07 -0.04 2.79 2.43 3m8nA1 ASN 148 HD21 -0.29 -0.09 -0.07 -0.04 7.03 6.54 3m8nA1 ASN 148 HD22 -0.95 0.36 -0.00 -0.04 7.74 7.10 3m8nA1 ASP 149 H -0.09 0.09 0.08 -0.55 8.40 7.93 3m8nA1 ASP 149 HA -0.21 0.23 0.73 -0.75 4.63 4.62 3m8nA1 ASP 149 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.60 3m8nA1 ASP 149 HB3 -0.47 0.01 -0.07 -0.04 2.70 2.13 3m8nA1 TYR 150 H -0.03 0.10 -0.07 -0.55 8.29 7.73 3m8nA1 TYR 150 HA 0.08 0.19 0.63 -0.75 4.56 4.70 3m8nA1 TYR 150 HB2 0.03 -0.09 -0.29 -0.04 3.06 2.67 3m8nA1 TYR 150 HB3 0.11 -0.03 -0.07 -0.04 2.98 2.94 3m8nA1 TYR 150 HD2 0.12 -0.05 -0.27 -0.04 7.15 6.91 3m8nA1 TYR 150 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.73 3m8nA1 PHE 151 H 0.26 0.10 0.05 -0.55 8.34 8.20 3m8nA1 PHE 151 HA -0.28 0.15 0.15 -0.75 4.62 3.89 3m8nA1 PHE 151 HB2 -0.28 -0.09 0.00 -0.04 3.15 2.74 3m8nA1 PHE 151 HB3 -1.19 0.03 -0.03 -0.04 3.06 1.82 3m8nA1 PHE 151 HD2 -1.74 -0.03 -0.04 -0.04 7.28 5.43 3m8nA1 PHE 151 HE2 -1.99 0.04 -0.12 -0.04 7.38 5.27 3m8nA1 PHE 151 HZ -0.88 0.05 -0.14 -0.04 7.32 6.32 3m8nA1 ALA 152 H 0.18 0.19 -0.07 -0.55 8.40 8.15 3m8nA1 ALA 152 HA 0.23 0.20 0.92 -0.75 4.34 4.93 3m8nA1 ALA 152 HB3 0.23 0.03 -0.15 -0.04 1.41 1.48 3m8nA1 ALA 153 H 0.13 0.18 0.12 -0.55 8.40 8.29 3m8nA1 ALA 153 HA 0.07 0.03 0.34 -0.75 4.34 4.02 3m8nA1 ALA 153 HB3 0.05 0.06 -0.12 -0.04 1.41 1.36 3m8nA1 GLY 154 H 0.09 0.05 -0.47 -0.55 8.43 7.56 3m8nA1 GLY 154 HA2 0.11 -0.05 0.21 -0.51 4.01 3.77 3m8nA1 GLY 154 HA3 0.06 0.05 0.36 -0.51 4.01 3.96 3m8nA1 GLN 155 H -0.00 0.48 -0.17 -0.55 8.47 8.23 3m8nA1 GLN 155 HA -0.43 0.12 0.75 -0.75 4.36 4.04 3m8nA1 GLN 155 HB2 -0.20 0.01 0.05 -0.04 2.15 1.98 3m8nA1 GLN 155 HB3 -0.09 0.05 -0.24 -0.04 2.02 1.69 3m8nA1 GLN 155 HG2 -0.04 0.05 -0.22 -0.04 2.40 2.15 3m8nA1 GLN 155 HG3 -0.09 -0.04 -0.52 -0.04 2.39 1.70 3m8nA1 GLN 155 HE21 -0.06 0.18 -0.15 -0.04 6.97 6.91 3m8nA1 GLN 155 HE22 -0.07 0.19 -0.21 -0.04 7.69 7.55 3m8nA1 LEU 156 H -0.71 0.17 0.09 -0.55 8.37 7.37 3m8nA1 LEU 156 HA -0.28 -0.07 0.62 -0.75 4.35 3.87 3m8nA1 LEU 156 HB2 -0.38 0.02 0.10 -0.04 1.64 1.34 3m8nA1 LEU 156 HB3 -0.22 0.05 0.11 -0.04 1.64 1.54 3m8nA1 LEU 156 HG -0.06 0.04 -0.17 -0.04 1.64 1.41 3m8nA1 LEU 156 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 3m8nA1 LEU 156 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 3m8nA1 THR 157 H 0.05 0.00 0.29 -0.55 8.28 8.07 3m8nA1 THR 157 HA -0.03 0.41 0.79 -0.75 4.39 4.81 3m8nA1 THR 157 HB 0.04 0.17 0.22 -0.04 4.32 4.71 3m8nA1 THR 157 HG23 0.02 0.09 -0.32 -0.04 1.22 0.96 3m8nA1 ILE 158 H 0.02 0.49 0.21 -0.55 8.25 8.42 3m8nA1 ILE 158 HA 0.01 0.10 0.58 -0.75 4.18 4.12 3m8nA1 ILE 158 HB 0.03 -0.04 -0.06 -0.04 1.89 1.78 3m8nA1 ILE 158 HG12 0.01 0.18 0.04 -0.04 1.49 1.69 3m8nA1 ILE 158 HG13 0.08 -0.12 -0.01 -0.04 1.21 1.12 3m8nA1 ILE 158 HG23 -0.04 0.07 -0.08 -0.04 0.93 0.83 3m8nA1 ILE 158 HD13 0.13 0.03 -0.20 -0.04 0.88 0.79 3m8nA1 ALA 159 H 0.11 0.13 -0.15 -0.55 8.40 7.94 3m8nA1 ALA 159 HA 0.11 0.13 0.54 -0.75 4.34 4.37 3m8nA1 ALA 159 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 3m8nA1 ASP 160 H 0.21 0.19 -0.19 -0.55 8.40 8.06 3m8nA1 ASP 160 HA 0.67 0.05 0.48 -0.75 4.63 5.08 3m8nA1 ASP 160 HB2 0.25 0.18 0.19 -0.04 2.71 3.29 3m8nA1 ASP 160 HB3 0.51 0.09 0.03 -0.04 2.70 3.30 3m8nA1 ILE 161 H 0.11 0.28 -0.08 -0.55 8.25 8.01 3m8nA1 ILE 161 HA 0.03 0.09 0.41 -0.75 4.18 3.95 3m8nA1 ILE 161 HB -0.01 0.04 0.11 -0.04 1.89 1.99 3m8nA1 ILE 161 HG12 -0.10 0.06 -0.05 -0.04 1.49 1.36 3m8nA1 ILE 161 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 3m8nA1 ILE 161 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.64 3m8nA1 ILE 161 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 3m8nA1 ALA 162 H 0.07 0.60 -0.18 -0.55 8.40 8.35 3m8nA1 ALA 162 HA 0.00 0.02 0.52 -0.75 4.34 4.12 3m8nA1 ALA 162 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 3m8nA1 LEU 163 H 0.13 0.52 -0.12 -0.55 8.37 8.36 3m8nA1 LEU 163 HA 0.07 -0.06 0.44 -0.75 4.35 4.05 3m8nA1 LEU 163 HB2 0.08 0.09 0.18 -0.04 1.64 1.95 3m8nA1 LEU 163 HB3 -0.17 -0.04 0.05 -0.04 1.64 1.43 3m8nA1 LEU 163 HG -0.06 0.05 0.12 -0.04 1.64 1.71 3m8nA1 LEU 163 HD13 -1.12 -0.01 -0.01 -0.04 0.93 -0.25 3m8nA1 LEU 163 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3m8nA1 TYR 164 H 0.43 0.57 -0.25 -0.55 8.29 8.49 3m8nA1 TYR 164 HA 0.31 -0.04 0.31 -0.75 4.56 4.39 3m8nA1 TYR 164 HB2 -0.10 0.07 0.07 -0.04 3.06 3.06 3m8nA1 TYR 164 HB3 -0.03 0.10 0.07 -0.04 2.98 3.08 3m8nA1 TYR 164 HD2 -0.39 0.01 -0.17 -0.04 7.15 6.56 3m8nA1 TYR 164 HE2 -0.22 0.05 -0.01 -0.04 6.85 6.63 3m8nA1 GLY 165 H 0.09 0.39 -0.36 -0.55 8.43 8.00 3m8nA1 GLY 165 HA2 0.12 0.06 0.31 -0.51 4.01 3.98 3m8nA1 GLY 165 HA3 -0.17 0.03 0.27 -0.51 4.01 3.63 3m8nA1 TYR 166 H -0.08 0.17 -0.09 -0.55 8.29 7.74 3m8nA1 TYR 166 HA -0.18 0.17 0.83 -0.75 4.56 4.63 3m8nA1 TYR 166 HB2 -0.10 0.01 -0.02 -0.04 3.06 2.91 3m8nA1 TYR 166 HB3 -0.15 -0.01 -0.16 -0.04 2.98 2.62 3m8nA1 TYR 166 HD2 -0.17 0.06 -0.05 -0.04 7.15 6.95 3m8nA1 TYR 166 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.76 3m8nA1 THR 167 H 0.06 0.44 0.00 -0.55 8.28 8.23 3m8nA1 THR 167 HA -0.07 -0.06 0.31 -0.75 4.39 3.82 3m8nA1 THR 167 HB 0.24 0.09 0.03 -0.04 4.32 4.64 3m8nA1 THR 167 HG23 0.16 -0.02 -0.02 -0.04 1.22 1.30 3m8nA1 HIS 168 H -0.08 0.44 -0.58 -0.55 8.41 7.64 3m8nA1 HIS 168 HA -0.22 0.03 0.09 -0.75 4.63 3.78 3m8nA1 HIS 168 HB2 -0.48 -0.05 0.07 -0.04 3.26 2.75 3m8nA1 HIS 168 HB3 -1.51 0.14 0.07 -0.04 3.20 1.86 3m8nA1 HIS 168 HD2 0.02 -0.06 -0.08 -0.04 6.97 6.81 3m8nA1 HIS 168 HE1 -0.13 -0.02 0.03 -0.04 7.75 7.59 3m8nA1 VAL 169 H -0.38 0.42 -0.28 -0.55 8.24 7.45 3m8nA1 VAL 169 HA -0.29 0.24 1.06 -0.75 4.13 4.39 3m8nA1 VAL 169 HB -0.06 -0.06 0.14 -0.04 2.12 2.10 3m8nA1 VAL 169 HG13 -0.74 0.02 -0.03 -0.04 0.97 0.18 3m8nA1 VAL 169 HG23 -0.40 0.01 0.02 -0.04 0.95 0.54 3m8nA1 ALA 170 H -0.12 0.47 -0.25 -0.55 8.40 7.95 3m8nA1 ALA 170 HA -0.02 0.05 0.24 -0.75 4.34 3.86 3m8nA1 ALA 170 HB3 -0.27 0.01 0.04 -0.04 1.41 1.14 3m8nA1 ASP 171 H 0.04 0.20 -0.11 -0.55 8.40 7.98 3m8nA1 ASP 171 HA 0.16 0.41 0.50 -0.75 4.63 4.95 3m8nA1 ASP 171 HB2 0.10 -0.02 0.15 -0.04 2.71 2.90 3m8nA1 ASP 171 HB3 0.11 -0.10 0.07 -0.04 2.70 2.74 3m8nA1 GLN 172 H 0.06 0.37 -0.66 -0.55 8.47 7.69 3m8nA1 GLN 172 HA 0.06 0.10 0.78 -0.75 4.36 4.55 3m8nA1 GLN 172 HB2 0.06 0.19 0.11 -0.04 2.15 2.47 3m8nA1 GLN 172 HB3 0.06 -0.03 0.14 -0.04 2.02 2.16 3m8nA1 GLN 172 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 3m8nA1 GLN 172 HG3 0.04 -0.08 -0.11 -0.04 2.39 2.20 3m8nA1 GLN 172 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 3m8nA1 GLN 172 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 3m8nA1 CYS 173 H 0.16 0.69 -0.12 -0.55 8.50 8.69 3m8nA1 CYS 173 HA 0.10 0.24 0.96 -0.75 4.58 5.13 3m8nA1 CYS 173 HB2 0.15 -0.03 -0.12 -0.04 2.97 2.92 3m8nA1 CYS 173 HB3 0.17 0.04 -0.27 -0.04 2.97 2.88 3m8nA1 ASP 174 H 0.11 0.24 -0.18 -0.55 8.40 8.02 3m8nA1 ASP 174 HA 0.04 0.02 0.21 -0.75 4.63 4.15 3m8nA1 ASP 174 HB2 -0.04 0.47 0.27 -0.04 2.71 3.37 3m8nA1 ASP 174 HB3 -0.10 -0.09 0.18 -0.04 2.70 2.65 3m8nA1 PHE 175 H 0.27 0.27 -0.17 -0.55 8.34 8.16 3m8nA1 PHE 175 HA 0.06 0.17 0.83 -0.75 4.62 4.92 3m8nA1 PHE 175 HB2 -0.04 -0.04 -0.40 -0.04 3.15 2.62 3m8nA1 PHE 175 HB3 -0.12 -0.01 -0.19 -0.04 3.06 2.70 3m8nA1 PHE 175 HD2 -0.63 0.06 -0.15 -0.04 7.28 6.53 3m8nA1 PHE 175 HE2 -0.24 0.01 -0.04 -0.04 7.38 7.07 3m8nA1 PHE 175 HZ -0.05 0.06 -0.28 -0.04 7.32 7.02 3m8nA1 ASP 176 H 0.56 0.27 0.06 -0.55 8.40 8.74 3m8nA1 ASP 176 HA 0.21 0.15 0.86 -0.75 4.63 5.10 3m8nA1 ASP 176 HB2 0.17 0.10 -0.07 -0.04 2.71 2.86 3m8nA1 ASP 176 HB3 0.25 0.03 0.12 -0.04 2.70 3.06 3m8nA1 LEU 177 H 0.21 0.24 0.09 -0.55 8.37 8.37 3m8nA1 LEU 177 HA 0.59 0.20 0.59 -0.75 4.35 4.97 3m8nA1 LEU 177 HB2 0.17 0.02 0.05 -0.04 1.64 1.84 3m8nA1 LEU 177 HB3 0.21 0.07 0.08 -0.04 1.64 1.95 3m8nA1 LEU 177 HG 0.13 0.04 -0.07 -0.04 1.64 1.70 3m8nA1 LEU 177 HD13 0.11 -0.05 -0.33 -0.04 0.93 0.62 3m8nA1 LEU 177 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 3m8nA1 SER 178 H 0.17 0.09 -0.26 -0.55 8.46 7.91 3m8nA1 SER 178 HA 0.09 0.12 0.27 -0.75 4.49 4.22 3m8nA1 SER 178 HB2 0.04 0.05 0.05 -0.04 3.95 4.06 3m8nA1 SER 178 HB3 0.07 0.01 0.06 -0.04 3.93 4.03 3m8nA1 THR 179 H 0.03 0.11 -0.42 -0.55 8.28 7.46 3m8nA1 THR 179 HA -0.16 0.11 0.44 -0.75 4.39 4.03 3m8nA1 THR 179 HB -0.20 -0.01 0.03 -0.04 4.32 4.10 3m8nA1 THR 179 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 3m8nA1 PHE 180 H 0.13 0.46 -0.60 -0.55 8.34 7.77 3m8nA1 PHE 180 HA 0.07 0.19 0.87 -0.75 4.62 5.00 3m8nA1 PHE 180 HB2 0.11 0.04 0.20 -0.04 3.15 3.46 3m8nA1 PHE 180 HB3 0.10 -0.05 0.14 -0.04 3.06 3.21 3m8nA1 PHE 180 HD2 0.14 -0.01 -0.03 -0.04 7.28 7.33 3m8nA1 PHE 180 HE2 0.29 0.05 -0.09 -0.04 7.38 7.59 3m8nA1 PHE 180 HZ 0.30 0.00 -0.04 -0.04 7.32 7.54 3m8nA1 PRO 181 HA 0.09 0.09 0.49 -0.51 4.44 4.60 3m8nA1 PRO 181 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 3m8nA1 PRO 181 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3m8nA1 PRO 181 HG2 0.03 -0.01 0.08 -0.04 2.03 2.10 3m8nA1 PRO 181 HG3 0.01 0.08 0.03 -0.04 2.03 2.10 3m8nA1 PRO 181 HD2 0.01 0.24 0.06 -0.04 3.68 3.95 3m8nA1 PRO 181 HD3 -0.00 0.20 -0.25 -0.04 3.65 3.55 3m8nA1 ALA 182 H 0.08 0.20 -0.05 -0.55 8.40 8.09 3m8nA1 ALA 182 HA 0.04 0.11 0.46 -0.75 4.34 4.19 3m8nA1 ALA 182 HB3 0.01 0.05 -0.02 -0.04 1.41 1.42 3m8nA1 VAL 183 H 0.17 0.09 -0.30 -0.55 8.24 7.65 3m8nA1 VAL 183 HA 0.19 0.07 0.41 -0.75 4.13 4.04 3m8nA1 VAL 183 HB 0.22 0.12 0.13 -0.04 2.12 2.56 3m8nA1 VAL 183 HG13 0.18 -0.02 -0.09 -0.04 0.97 0.99 3m8nA1 VAL 183 HG23 0.05 -0.01 0.09 -0.04 0.95 1.04 3m8nA1 ASN 184 H 0.17 0.35 -0.19 -0.55 8.53 8.32 3m8nA1 ASN 184 HA 0.16 0.02 0.38 -0.75 4.76 4.56 3m8nA1 ASN 184 HB2 0.11 0.08 0.18 -0.04 2.88 3.21 3m8nA1 ASN 184 HB3 0.09 -0.04 0.02 -0.04 2.79 2.81 3m8nA1 ASN 184 HD21 0.19 0.19 -0.07 -0.04 7.03 7.31 3m8nA1 ASN 184 HD22 0.15 -0.10 -0.26 -0.04 7.74 7.49 3m8nA1 ALA 185 H 0.10 0.52 -0.18 -0.55 8.40 8.29 3m8nA1 ALA 185 HA 0.02 0.01 0.50 -0.75 4.34 4.11 3m8nA1 ALA 185 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 3m8nA1 TRP 186 H 0.24 0.50 -0.16 -0.55 7.97 8.00 3m8nA1 TRP 186 HA -0.14 0.05 0.54 -0.75 4.62 4.32 3m8nA1 TRP 186 HB2 -0.15 0.09 0.12 -0.04 3.23 3.25 3m8nA1 TRP 186 HB3 -0.01 0.13 0.22 -0.04 3.23 3.53 3m8nA1 TRP 186 HD1 -0.26 0.33 0.11 -0.04 7.22 7.36 3m8nA1 TRP 186 HE1 0.24 -0.18 0.04 -0.04 10.20 10.26 3m8nA1 TRP 186 HE3 0.11 0.17 0.00 -0.04 7.59 7.83 3m8nA1 TRP 186 HZ2 0.22 -0.05 0.12 -0.04 7.44 7.69 3m8nA1 TRP 186 HZ3 0.08 -0.02 -0.13 -0.04 7.13 7.02 3m8nA1 TRP 186 HH2 0.13 -0.09 -0.37 -0.04 7.19 6.82 3m8nA1 LEU 187 H 0.20 0.51 -0.08 -0.55 8.37 8.45 3m8nA1 LEU 187 HA -0.41 -0.01 0.37 -0.75 4.35 3.54 3m8nA1 LEU 187 HB2 0.06 0.12 0.11 -0.04 1.64 1.88 3m8nA1 LEU 187 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.64 3m8nA1 LEU 187 HG 0.37 0.15 0.03 -0.04 1.64 2.15 3m8nA1 LEU 187 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.92 3m8nA1 LEU 187 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.66 3m8nA1 ARG 188 H -0.05 0.44 -0.24 -0.55 8.46 8.05 3m8nA1 ARG 188 HA -0.15 0.01 0.46 -0.75 4.34 3.90 3m8nA1 ARG 188 HB2 -0.05 0.12 0.15 -0.04 1.90 2.07 3m8nA1 ARG 188 HB3 -0.08 -0.04 -0.01 -0.04 1.80 1.63 3m8nA1 ARG 188 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 3m8nA1 ARG 188 HG3 -0.01 0.07 0.05 -0.04 1.67 1.73 3m8nA1 ARG 188 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3m8nA1 ARG 188 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3m8nA1 ARG 189 H -0.18 0.47 -0.18 -0.55 8.46 8.02 3m8nA1 ARG 189 HA -0.14 -0.01 0.40 -0.75 4.34 3.84 3m8nA1 ARG 189 HB2 -0.16 0.14 0.19 -0.04 1.90 2.02 3m8nA1 ARG 189 HB3 -0.29 0.07 0.18 -0.04 1.80 1.72 3m8nA1 ARG 189 HG2 -0.07 -0.05 -0.07 -0.04 1.67 1.44 3m8nA1 ARG 189 HG3 -0.11 -0.04 0.03 -0.04 1.67 1.51 3m8nA1 ARG 189 HD2 -0.60 0.14 0.02 -0.04 3.22 2.74 3m8nA1 ARG 189 HD3 -0.57 -0.10 -0.06 -0.04 3.22 2.45 3m8nA1 VAL 190 H -0.48 0.61 -0.09 -0.55 8.24 7.73 3m8nA1 VAL 190 HA -0.25 -0.01 0.50 -0.75 4.13 3.61 3m8nA1 VAL 190 HB -0.72 0.13 0.12 -0.04 2.12 1.61 3m8nA1 VAL 190 HG13 -0.60 -0.02 -0.17 -0.04 0.97 0.14 3m8nA1 VAL 190 HG23 -0.69 0.01 -0.01 -0.04 0.95 0.22 3m8nA1 GLU 191 H -0.56 0.57 -0.04 -0.55 8.60 8.02 3m8nA1 GLU 191 HA -2.09 0.03 0.57 -0.75 4.29 2.05 3m8nA1 GLU 191 HB2 -0.41 0.05 0.08 -0.04 2.09 1.77 3m8nA1 GLU 191 HB3 -0.72 -0.07 0.07 -0.04 1.99 1.23 3m8nA1 GLU 191 HG2 -0.73 -0.06 0.00 -0.04 2.34 1.51 3m8nA1 GLU 191 HG3 -0.59 0.09 0.11 -0.04 2.34 1.91 3m8nA1 GLN 192 H -0.28 0.36 -0.57 -0.55 8.47 7.42 3m8nA1 GLN 192 HA -0.16 0.13 0.73 -0.75 4.36 4.31 3m8nA1 GLN 192 HB2 -0.09 -0.02 -0.01 -0.04 2.15 1.99 3m8nA1 GLN 192 HB3 -0.09 -0.11 0.11 -0.04 2.02 1.89 3m8nA1 GLN 192 HG2 -0.18 0.54 0.08 -0.04 2.40 2.80 3m8nA1 GLN 192 HG3 -0.10 -0.12 -0.06 -0.04 2.39 2.07 3m8nA1 GLN 192 HE21 -0.06 -0.07 -0.04 -0.04 6.97 6.76 3m8nA1 GLN 192 HE22 -0.06 -0.03 -0.06 -0.04 7.69 7.50 3m8nA1 THR 193 H -0.17 0.32 -0.23 -0.55 8.28 7.65 3m8nA1 THR 193 HA -0.05 0.00 0.55 -0.75 4.39 4.14 3m8nA1 THR 193 HB -0.04 0.02 0.01 -0.04 4.32 4.27 3m8nA1 THR 193 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 3m8nA1 PRO 194 HA -0.03 0.01 0.43 -0.51 4.44 4.34 3m8nA1 PRO 194 HB2 -0.04 0.05 0.05 -0.04 2.28 2.29 3m8nA1 PRO 194 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 3m8nA1 PRO 194 HG2 -0.03 -0.01 0.11 -0.04 2.03 2.06 3m8nA1 PRO 194 HG3 -0.03 0.04 0.11 -0.04 2.03 2.12 3m8nA1 PRO 194 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 3m8nA1 PRO 194 HD3 -0.04 0.17 0.30 -0.04 3.65 4.04 3m8nA1 GLY 195 H -0.04 0.09 0.17 -0.55 8.43 8.10 3m8nA1 GLY 195 HA2 -0.10 -0.03 0.28 -0.51 4.01 3.65 3m8nA1 GLY 195 HA3 -0.09 0.18 0.55 -0.51 4.01 4.14 3m8nA1 PHE 196 H 0.05 0.27 -0.16 -0.55 8.34 7.95 3m8nA1 PHE 196 HA -0.22 -0.01 0.33 -0.75 4.62 3.98 3m8nA1 PHE 196 HB2 -0.19 0.12 0.03 -0.04 3.15 3.07 3m8nA1 PHE 196 HB3 -0.15 0.01 0.07 -0.04 3.06 2.96 3m8nA1 PHE 196 HD2 -0.24 -0.03 -0.20 -0.04 7.28 6.77 3m8nA1 PHE 196 HE2 -0.48 -0.12 -0.18 -0.04 7.38 6.56 3m8nA1 PHE 196 HZ -0.03 -0.09 -0.06 -0.04 7.32 7.09 3m8nA1 ILE 197 H -0.97 0.17 0.20 -0.55 8.25 7.10 3m8nA1 ILE 197 HA -0.43 0.08 0.59 -0.75 4.18 3.66 3m8nA1 ILE 197 HB -0.56 0.01 0.05 -0.04 1.89 1.34 3m8nA1 ILE 197 HG12 -0.52 0.04 0.04 -0.04 1.49 1.00 3m8nA1 ILE 197 HG13 -0.33 -0.04 -0.07 -0.04 1.21 0.73 3m8nA1 ILE 197 HG23 -1.23 0.03 -0.15 -0.04 0.93 -0.46 3m8nA1 ILE 197 HD13 -0.26 0.01 -0.23 -0.04 0.88 0.36 3m8nA1 THR 198 H -0.06 0.07 0.01 -0.55 8.28 7.74 3m8nA1 THR 198 HA -0.08 0.20 0.56 -0.75 4.39 4.31 3m8nA1 THR 198 HB 0.05 0.06 0.10 -0.04 4.32 4.50 3m8nA1 THR 198 HG23 0.20 0.00 -0.06 -0.04 1.22 1.32 3m8nA1 ASP 200 HA 0.03 0.00 0.21 -0.75 4.63 4.13 3m8nA1 ASP 200 HB2 0.03 -0.03 0.06 -0.04 2.71 2.72 3m8nA1 ASP 200 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 3m8nA1 TRP 201 H 0.26 0.22 -0.88 -0.55 7.97 7.03 3m8nA1 TRP 201 HA -0.01 -0.06 0.48 -0.75 4.62 4.28 3m8nA1 TRP 201 HB2 -0.02 -0.15 0.05 -0.04 3.23 3.07 3m8nA1 TRP 201 HB3 -0.01 0.18 0.09 -0.04 3.23 3.44 3m8nA1 TRP 201 HD1 -0.00 -0.05 0.02 -0.04 7.22 7.14 3m8nA1 TRP 201 HE1 -0.01 -0.04 -0.00 -0.04 10.20 10.11 3m8nA1 TRP 201 HE3 0.03 0.01 -0.41 -0.04 7.59 7.17 3m8nA1 TRP 201 HZ2 -0.01 -0.05 -0.03 -0.04 7.44 7.32 3m8nA1 TRP 201 HZ3 0.07 -0.05 -0.24 -0.04 7.13 6.87 3m8nA1 TRP 201 HH2 -0.01 -0.04 -0.08 -0.04 7.19 7.03 3m8nA1 THR 202 H -0.80 0.06 0.18 -0.55 8.28 7.18 3m8nA1 THR 202 HA -0.22 0.27 0.87 -0.75 4.39 4.56 3m8nA1 THR 202 HB -0.27 0.04 -0.03 -0.04 4.32 4.02 3m8nA1 THR 202 HG23 -0.13 0.03 -0.03 -0.04 1.22 1.04 3m8nA1 PRO 203 HA -0.41 0.19 0.32 -0.51 4.44 4.03 3m8nA1 PRO 203 HB2 -0.14 -0.03 0.08 -0.04 2.28 2.15 3m8nA1 PRO 203 HB3 -0.01 0.09 0.01 -0.04 2.02 2.08 3m8nA1 PRO 203 HG2 0.10 -0.03 -0.00 -0.04 2.03 2.06 3m8nA1 PRO 203 HG3 0.29 0.10 -0.03 -0.04 2.03 2.35 3m8nA1 PRO 203 HD2 -0.10 0.05 0.10 -0.04 3.68 3.69 3m8nA1 PRO 203 HD3 -0.03 0.24 0.20 -0.04 3.65 4.03