============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 25 0.900 -20.846 5.247 122.999 -99.200 -91.000 HIS 37 0.900 -7.662 22.043 115.363 -99.200 -91.000 HIS 41 0.900 -3.390 22.044 124.236 -99.200 -91.000 HIS 57 0.900 -20.994 0.418 103.402 -99.200 -91.000 TYR 60 0.840 -22.736 -7.178 110.667 -99.200 -91.000 TRP 85 1.040 -12.187 8.553 112.730 -99.200 -91.000 TRP6 85 1.020 -12.272 9.380 114.932 -99.200 -91.000 PHE 89 1.000 -11.707 15.557 114.474 -99.200 -91.000 TYR 92 0.840 -17.601 19.471 117.060 -99.200 -91.000 HIS 95 0.900 -10.476 21.570 106.201 -99.200 -91.000 PHE 112 1.000 11.027 7.450 112.774 -99.200 -91.000 TYR 173 0.840 -9.770 -2.232 137.808 -99.200 -91.000 TYR 180 0.840 6.931 7.053 138.779 -99.200 -91.000 PHE 225 1.000 1.026 1.749 132.006 -99.200 -91.000 HIS 226 0.900 4.469 8.735 136.700 -99.200 -91.000 TRP 238 1.040 16.223 4.896 113.081 -99.200 -91.000 TRP6 238 1.020 16.355 2.986 111.696 -99.200 -91.000 PHE 240 1.000 11.672 1.579 120.972 -99.200 -91.000 PHE 277 1.000 20.796 -10.140 107.805 -99.200 -91.000 HIS 295 0.900 13.641 -6.267 117.110 -99.200 -91.000 TYR 300 0.840 31.012 -6.802 108.708 -99.200 -91.000 HIS 311 0.900 36.224 -17.584 111.767 -99.200 -91.000 HIS 312 0.900 39.227 -14.675 118.179 -99.200 -91.000 TYR 322 0.840 32.918 -7.297 102.258 -99.200 -91.000 TYR 324 0.840 31.143 -2.858 104.704 -99.200 -91.000 HIS 330 0.900 28.762 1.350 117.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j5tH1 ASP 3 HA 0.01 -0.06 0.18 -0.75 4.63 4.02 2j5tH1 ASP 3 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 2j5tH1 ASP 3 HB3 -0.04 -0.08 0.10 -0.04 2.70 2.64 2j5tH1 SER 4 H -0.05 0.06 0.09 -0.55 8.46 8.01 2j5tH1 SER 4 HA -0.30 0.05 0.58 -0.75 4.49 4.07 2j5tH1 SER 4 HB2 -0.14 0.00 0.09 -0.04 3.95 3.87 2j5tH1 SER 4 HB3 -0.06 -0.07 0.14 -0.04 3.93 3.89 2j5tH1 GLN 5 H 0.32 0.10 0.21 -0.55 8.47 8.56 2j5tH1 GLN 5 HA 0.07 0.22 0.90 -0.75 4.36 4.80 2j5tH1 GLN 5 HB2 0.20 -0.04 0.01 -0.04 2.15 2.29 2j5tH1 GLN 5 HB3 0.05 -0.08 0.04 -0.04 2.02 2.00 2j5tH1 GLN 5 HG2 0.06 0.07 -0.11 -0.04 2.40 2.38 2j5tH1 GLN 5 HG3 0.14 0.14 -0.26 -0.04 2.39 2.37 2j5tH1 GLN 5 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2j5tH1 GLN 5 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 2j5tH1 THR 6 H 0.03 0.18 0.24 -0.55 8.28 8.18 2j5tH1 THR 6 HA 0.04 0.32 1.02 -0.75 4.39 5.01 2j5tH1 THR 6 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 2j5tH1 THR 6 HG23 -0.00 0.04 -0.21 -0.04 1.22 1.00 2j5tH1 LEU 7 H 0.00 0.58 0.28 -0.55 8.37 8.68 2j5tH1 LEU 7 HA -0.02 0.23 0.98 -0.75 4.35 4.79 2j5tH1 LEU 7 HB2 -0.04 0.03 -0.15 -0.04 1.64 1.43 2j5tH1 LEU 7 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 2j5tH1 LEU 7 HG -0.02 -0.04 -0.45 -0.04 1.64 1.08 2j5tH1 LEU 7 HD13 -0.03 0.01 -0.20 -0.04 0.93 0.67 2j5tH1 LEU 7 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 2j5tH1 VAL 8 H -0.03 0.52 0.33 -0.55 8.24 8.51 2j5tH1 VAL 8 HA -0.04 0.27 1.00 -0.75 4.13 4.60 2j5tH1 VAL 8 HB -0.03 -0.03 0.21 -0.04 2.12 2.23 2j5tH1 VAL 8 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2j5tH1 VAL 8 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.76 2j5tH1 VAL 9 H -0.05 0.69 0.32 -0.55 8.24 8.66 2j5tH1 VAL 9 HA -0.02 0.22 1.08 -0.75 4.13 4.66 2j5tH1 VAL 9 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 2j5tH1 VAL 9 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 2j5tH1 VAL 9 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 2j5tH1 LYS 10 H -0.01 0.83 0.39 -0.55 8.42 9.08 2j5tH1 LYS 10 HA -0.02 0.27 0.98 -0.75 4.32 4.79 2j5tH1 LYS 10 HB2 -0.03 0.04 0.03 -0.04 1.87 1.87 2j5tH1 LYS 10 HB3 -0.01 -0.06 0.21 -0.04 1.79 1.88 2j5tH1 LYS 10 HG2 -0.00 0.08 -0.07 -0.04 1.46 1.42 2j5tH1 LYS 10 HG3 -0.02 0.09 -0.14 -0.04 1.46 1.35 2j5tH1 LYS 10 HD2 -0.00 -0.01 -0.16 -0.04 1.69 1.48 2j5tH1 LYS 10 HD3 0.02 0.02 -0.53 -0.04 1.68 1.15 2j5tH1 LYS 10 HE2 0.02 0.01 -0.30 -0.04 2.99 2.68 2j5tH1 LYS 10 HE3 0.00 -0.15 -0.46 -0.04 2.99 2.34 2j5tH1 LEU 11 H 0.03 0.63 0.35 -0.55 8.37 8.83 2j5tH1 LEU 11 HA 0.07 0.19 1.01 -0.75 4.35 4.87 2j5tH1 LEU 11 HB2 0.21 -0.03 0.18 -0.04 1.64 1.97 2j5tH1 LEU 11 HB3 0.20 -0.03 -0.01 -0.04 1.64 1.75 2j5tH1 LEU 11 HG 0.08 -0.01 -0.61 -0.04 1.64 1.06 2j5tH1 LEU 11 HD13 0.17 0.03 -0.09 -0.04 0.93 1.00 2j5tH1 LEU 11 HD23 0.17 0.00 -0.10 -0.04 0.89 0.92 2j5tH1 GLY 12 H 0.06 0.47 0.24 -0.55 8.43 8.64 2j5tH1 GLY 12 HA2 0.05 0.02 0.52 -0.51 4.01 4.10 2j5tH1 GLY 12 HA3 0.05 0.05 0.41 -0.51 4.01 4.00 2j5tH1 THR 13 H 0.05 0.13 0.22 -0.55 8.28 8.14 2j5tH1 THR 13 HA 0.06 0.14 0.35 -0.75 4.39 4.18 2j5tH1 THR 13 HB 0.04 0.06 0.11 -0.04 4.32 4.48 2j5tH1 THR 13 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 2j5tH1 SER 14 H 0.04 0.06 -0.20 -0.55 8.46 7.82 2j5tH1 SER 14 HA 0.03 0.12 0.48 -0.75 4.49 4.37 2j5tH1 SER 14 HB2 0.03 0.12 0.09 -0.04 3.95 4.15 2j5tH1 SER 14 HB3 0.03 0.02 0.10 -0.04 3.93 4.04 2j5tH1 VAL 15 H 0.06 0.18 -0.29 -0.55 8.24 7.64 2j5tH1 VAL 15 HA 0.09 0.11 0.58 -0.75 4.13 4.17 2j5tH1 VAL 15 HB 0.08 0.14 0.05 -0.04 2.12 2.36 2j5tH1 VAL 15 HG13 0.08 0.02 -0.18 -0.04 0.97 0.85 2j5tH1 VAL 15 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.81 2j5tH1 LEU 16 H 0.07 0.39 -0.08 -0.55 8.37 8.20 2j5tH1 LEU 16 HA 0.03 0.11 0.25 -0.75 4.35 3.98 2j5tH1 LEU 16 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.60 2j5tH1 LEU 16 HB3 0.01 0.00 -0.00 -0.04 1.64 1.61 2j5tH1 LEU 16 HG 0.13 0.10 -0.24 -0.04 1.64 1.59 2j5tH1 LEU 16 HD13 0.18 -0.06 -0.20 -0.04 0.93 0.81 2j5tH1 LEU 16 HD23 0.21 0.01 -0.09 -0.04 0.89 0.97 2j5tH1 THR 17 H 0.02 0.21 -0.41 -0.55 8.28 7.55 2j5tH1 THR 17 HA -0.05 0.09 1.04 -0.75 4.39 4.72 2j5tH1 THR 17 HB -0.01 0.01 -0.05 -0.04 4.32 4.22 2j5tH1 THR 17 HG23 0.02 -0.02 -0.32 -0.04 1.22 0.85 2j5tH1 GLY 18 H 0.03 0.22 -0.32 -0.55 8.43 7.80 2j5tH1 GLY 18 HA2 0.11 0.06 0.40 -0.51 4.01 4.07 2j5tH1 GLY 18 HA3 -0.15 0.05 0.57 -0.51 4.01 3.97 2j5tH1 GLY 19 H 0.02 0.19 0.06 -0.55 8.43 8.16 2j5tH1 GLY 19 HA2 0.02 -0.12 0.31 -0.51 4.01 3.71 2j5tH1 GLY 19 HA3 0.02 0.07 0.34 -0.51 4.01 3.92 2j5tH1 SER 20 H -0.02 0.13 -0.55 -0.55 8.46 7.48 2j5tH1 SER 20 HA -0.01 0.20 0.84 -0.75 4.49 4.77 2j5tH1 SER 20 HB2 -0.03 -0.04 0.13 -0.04 3.95 3.97 2j5tH1 SER 20 HB3 -0.04 0.18 -0.03 -0.04 3.93 4.01 2j5tH1 ARG 21 H -0.01 0.19 0.10 -0.55 8.46 8.19 2j5tH1 ARG 21 HA 0.05 0.11 0.65 -0.75 4.34 4.40 2j5tH1 ARG 21 HB2 0.09 0.01 0.13 -0.04 1.90 2.09 2j5tH1 ARG 21 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2j5tH1 ARG 21 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 2j5tH1 ARG 21 HG3 -0.17 0.04 -0.07 -0.04 1.67 1.43 2j5tH1 ARG 21 HD2 -0.13 -0.02 0.01 -0.04 3.22 3.04 2j5tH1 ARG 21 HD3 -0.17 0.02 0.00 -0.04 3.22 3.03 2j5tH1 ARG 22 H 0.02 0.14 -0.35 -0.55 8.46 7.72 2j5tH1 ARG 22 HA 0.07 0.14 0.79 -0.75 4.34 4.59 2j5tH1 ARG 22 HB2 0.00 0.00 -0.02 -0.04 1.90 1.84 2j5tH1 ARG 22 HB3 0.03 0.07 -0.01 -0.04 1.80 1.85 2j5tH1 ARG 22 HG2 0.12 0.08 -0.08 -0.04 1.67 1.75 2j5tH1 ARG 22 HG3 0.09 -0.15 -0.44 -0.04 1.67 1.13 2j5tH1 ARG 22 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2j5tH1 ARG 22 HD3 0.02 0.05 -0.04 -0.04 3.22 3.22 2j5tH1 LEU 23 H 0.00 0.13 0.07 -0.55 8.37 8.02 2j5tH1 LEU 23 HA -0.03 0.09 0.47 -0.75 4.35 4.13 2j5tH1 LEU 23 HB2 -0.04 -0.00 0.13 -0.04 1.64 1.68 2j5tH1 LEU 23 HB3 -0.08 0.04 -0.06 -0.04 1.64 1.50 2j5tH1 LEU 23 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 2j5tH1 LEU 23 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 2j5tH1 LEU 23 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.73 2j5tH1 ASN 24 H -0.08 0.76 0.42 -0.55 8.53 9.08 2j5tH1 ASN 24 HA -0.10 0.11 0.64 -0.75 4.76 4.66 2j5tH1 ASN 24 HB2 -0.23 0.23 -0.11 -0.04 2.88 2.74 2j5tH1 ASN 24 HB3 -0.24 -0.02 0.03 -0.04 2.79 2.52 2j5tH1 ASN 24 HD21 -0.56 0.02 -0.02 -0.04 7.03 6.43 2j5tH1 ASN 24 HD22 -0.86 0.12 -0.10 -0.04 7.74 6.86 2j5tH1 ARG 25 H -0.07 0.31 0.17 -0.55 8.46 8.32 2j5tH1 ARG 25 HA -0.13 0.05 0.28 -0.75 4.34 3.78 2j5tH1 ARG 25 HB2 -0.06 0.02 0.07 -0.04 1.90 1.90 2j5tH1 ARG 25 HB3 -0.09 0.04 0.06 -0.04 1.80 1.78 2j5tH1 ARG 25 HG2 -0.12 -0.03 -0.05 -0.04 1.67 1.43 2j5tH1 ARG 25 HG3 -0.07 0.09 0.05 -0.04 1.67 1.70 2j5tH1 ARG 25 HD2 -0.08 0.01 0.01 -0.04 3.22 3.11 2j5tH1 ARG 25 HD3 -0.07 0.02 0.00 -0.04 3.22 3.14 2j5tH1 ALA 26 H -0.03 0.08 -0.19 -0.55 8.40 7.71 2j5tH1 ALA 26 HA 0.01 0.13 0.53 -0.75 4.34 4.25 2j5tH1 ALA 26 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2j5tH1 HIS 27 H 0.14 0.11 -0.20 -0.55 8.41 7.91 2j5tH1 HIS 27 HA -0.03 0.09 0.38 -0.75 4.63 4.32 2j5tH1 HIS 27 HB2 -0.04 0.14 0.11 -0.04 3.26 3.43 2j5tH1 HIS 27 HB3 -0.02 0.03 -0.08 -0.04 3.20 3.09 2j5tH1 HIS 27 HD2 -0.00 0.00 0.05 -0.04 6.97 6.98 2j5tH1 HIS 27 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2j5tH1 ILE 28 H -0.03 0.43 -0.14 -0.55 8.25 7.96 2j5tH1 ILE 28 HA -0.08 0.03 0.27 -0.75 4.18 3.65 2j5tH1 ILE 28 HB -0.26 0.04 0.08 -0.04 1.89 1.70 2j5tH1 ILE 28 HG12 -0.22 -0.07 -0.04 -0.04 1.49 1.12 2j5tH1 ILE 28 HG13 -0.10 0.12 0.04 -0.04 1.21 1.22 2j5tH1 ILE 28 HG23 -0.82 -0.00 -0.16 -0.04 0.93 -0.09 2j5tH1 ILE 28 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.40 2j5tH1 VAL 29 H -0.10 0.57 -0.11 -0.55 8.24 8.05 2j5tH1 VAL 29 HA -0.13 0.00 0.39 -0.75 4.13 3.64 2j5tH1 VAL 29 HB -0.06 0.10 0.18 -0.04 2.12 2.30 2j5tH1 VAL 29 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.95 2j5tH1 VAL 29 HG23 0.05 -0.00 0.05 -0.04 0.95 1.01 2j5tH1 GLU 30 H -0.03 0.37 -0.48 -0.55 8.60 7.90 2j5tH1 GLU 30 HA -0.03 0.02 0.44 -0.75 4.29 3.97 2j5tH1 GLU 30 HB2 -0.03 0.14 0.14 -0.04 2.09 2.30 2j5tH1 GLU 30 HB3 -0.06 0.14 0.04 -0.04 1.99 2.08 2j5tH1 GLU 30 HG2 -0.07 0.01 0.01 -0.04 2.34 2.25 2j5tH1 GLU 30 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.24 2j5tH1 LEU 31 H -0.04 0.36 -0.26 -0.55 8.37 7.89 2j5tH1 LEU 31 HA -0.01 0.05 0.70 -0.75 4.35 4.34 2j5tH1 LEU 31 HB2 0.08 0.10 0.12 -0.04 1.64 1.90 2j5tH1 LEU 31 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.60 2j5tH1 LEU 31 HG -0.00 0.16 -0.03 -0.04 1.64 1.73 2j5tH1 LEU 31 HD13 0.08 -0.05 -0.13 -0.04 0.93 0.78 2j5tH1 LEU 31 HD23 0.02 0.03 -0.03 -0.04 0.89 0.86 2j5tH1 VAL 32 H -0.09 0.75 0.13 -0.55 8.24 8.48 2j5tH1 VAL 32 HA -0.24 0.01 0.38 -0.75 4.13 3.53 2j5tH1 VAL 32 HB -0.25 0.02 0.13 -0.04 2.12 1.98 2j5tH1 VAL 32 HG13 -0.93 0.01 -0.28 -0.04 0.97 -0.28 2j5tH1 VAL 32 HG23 -0.21 0.01 -0.08 -0.04 0.95 0.62 2j5tH1 ARG 33 H -0.22 0.76 -0.17 -0.55 8.46 8.29 2j5tH1 ARG 33 HA -0.92 0.04 0.40 -0.75 4.34 3.11 2j5tH1 ARG 33 HB2 -0.08 0.10 0.12 -0.04 1.90 2.00 2j5tH1 ARG 33 HB3 -0.10 0.09 0.07 -0.04 1.80 1.82 2j5tH1 ARG 33 HG2 -0.06 -0.03 -0.18 -0.04 1.67 1.36 2j5tH1 ARG 33 HG3 -0.05 -0.00 0.03 -0.04 1.67 1.61 2j5tH1 ARG 33 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.29 2j5tH1 ARG 33 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 2j5tH1 GLN 34 H -0.10 0.29 -0.41 -0.55 8.47 7.70 2j5tH1 GLN 34 HA -0.05 0.04 0.42 -0.75 4.36 4.02 2j5tH1 GLN 34 HB2 -0.02 0.18 0.11 -0.04 2.15 2.38 2j5tH1 GLN 34 HB3 -0.02 -0.15 0.05 -0.04 2.02 1.86 2j5tH1 GLN 34 HG2 -0.03 -0.06 0.07 -0.04 2.40 2.34 2j5tH1 GLN 34 HG3 -0.04 0.33 0.18 -0.04 2.39 2.82 2j5tH1 GLN 34 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 2j5tH1 GLN 34 HE22 -0.03 0.41 0.03 -0.04 7.69 8.06 2j5tH1 CYS 35 H -0.05 0.43 -0.26 -0.55 8.50 8.07 2j5tH1 CYS 35 HA 0.07 0.04 0.59 -0.75 4.58 4.53 2j5tH1 CYS 35 HB2 0.25 0.16 0.11 -0.04 2.97 3.45 2j5tH1 CYS 35 HB3 0.25 -0.00 -0.03 -0.04 2.97 3.15 2j5tH1 ALA 36 H -0.10 0.52 -0.01 -0.55 8.40 8.26 2j5tH1 ALA 36 HA 0.13 0.08 0.52 -0.75 4.34 4.31 2j5tH1 ALA 36 HB3 -0.20 0.05 0.11 -0.04 1.41 1.34 2j5tH1 GLN 37 H -0.03 0.26 -0.40 -0.55 8.47 7.76 2j5tH1 GLN 37 HA 0.05 0.07 0.47 -0.75 4.36 4.20 2j5tH1 GLN 37 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 2j5tH1 GLN 37 HB3 0.01 0.07 0.06 -0.04 2.02 2.13 2j5tH1 GLN 37 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 2j5tH1 GLN 37 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 2j5tH1 GLN 37 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2j5tH1 GLN 37 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2j5tH1 LEU 38 H 0.06 0.26 -0.21 -0.55 8.37 7.94 2j5tH1 LEU 38 HA 0.14 0.08 0.50 -0.75 4.35 4.32 2j5tH1 LEU 38 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 2j5tH1 LEU 38 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 2j5tH1 LEU 38 HG 0.01 0.12 0.07 -0.04 1.64 1.79 2j5tH1 LEU 38 HD13 -0.05 -0.04 -0.18 -0.04 0.93 0.62 2j5tH1 LEU 38 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 2j5tH1 HIS 39 H 0.20 0.77 0.00 -0.55 8.41 8.83 2j5tH1 HIS 39 HA 0.06 0.30 0.45 -0.75 4.63 4.68 2j5tH1 HIS 39 HB2 0.06 -0.02 0.09 -0.04 3.26 3.36 2j5tH1 HIS 39 HB3 0.07 -0.01 0.14 -0.04 3.20 3.36 2j5tH1 HIS 39 HD2 -0.03 -0.12 0.01 -0.04 6.97 6.79 2j5tH1 HIS 39 HE1 0.01 -0.00 0.06 -0.04 7.75 7.78 2j5tH1 ALA 40 H 0.16 0.41 -0.32 -0.55 8.40 8.10 2j5tH1 ALA 40 HA 0.07 0.06 0.46 -0.75 4.34 4.17 2j5tH1 ALA 40 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 2j5tH1 ALA 41 H 0.07 0.22 -0.40 -0.55 8.40 7.75 2j5tH1 ALA 41 HA 0.00 0.04 0.56 -0.75 4.34 4.18 2j5tH1 ALA 41 HB3 0.11 -0.00 0.15 -0.04 1.41 1.62 2j5tH1 GLY 42 H -0.07 0.40 -0.54 -0.55 8.43 7.67 2j5tH1 GLY 42 HA2 -0.15 0.04 0.28 -0.51 4.01 3.67 2j5tH1 GLY 42 HA3 -0.17 0.05 0.63 -0.51 4.01 4.01 2j5tH1 HIS 43 H -0.02 0.35 -0.03 -0.55 8.41 8.16 2j5tH1 HIS 43 HA -0.03 0.08 0.62 -0.75 4.63 4.55 2j5tH1 HIS 43 HB2 0.00 -0.04 -0.20 -0.04 3.26 2.98 2j5tH1 HIS 43 HB3 -0.00 -0.04 -0.04 -0.04 3.20 3.06 2j5tH1 HIS 43 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 2j5tH1 HIS 43 HE1 -0.01 0.23 0.05 -0.04 7.75 7.98 2j5tH1 ARG 44 H 0.10 0.50 0.30 -0.55 8.46 8.81 2j5tH1 ARG 44 HA 0.03 0.15 0.79 -0.75 4.34 4.55 2j5tH1 ARG 44 HB2 0.02 -0.05 0.23 -0.04 1.90 2.05 2j5tH1 ARG 44 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 2j5tH1 ARG 44 HG2 -0.03 0.09 -0.11 -0.04 1.67 1.57 2j5tH1 ARG 44 HG3 -0.02 0.02 -0.10 -0.04 1.67 1.53 2j5tH1 ARG 44 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2j5tH1 ARG 44 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.07 2j5tH1 ILE 45 H 0.08 0.24 0.15 -0.55 8.25 8.17 2j5tH1 ILE 45 HA 0.01 0.18 0.82 -0.75 4.18 4.44 2j5tH1 ILE 45 HB 0.02 0.02 0.04 -0.04 1.89 1.93 2j5tH1 ILE 45 HG12 0.13 0.12 -0.21 -0.04 1.49 1.49 2j5tH1 ILE 45 HG13 0.11 -0.02 -0.04 -0.04 1.21 1.22 2j5tH1 ILE 45 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.73 2j5tH1 ILE 45 HD13 0.04 0.00 -0.27 -0.04 0.88 0.60 2j5tH1 VAL 46 H -0.04 0.50 0.35 -0.55 8.24 8.51 2j5tH1 VAL 46 HA -0.10 0.25 0.93 -0.75 4.13 4.46 2j5tH1 VAL 46 HB -0.05 -0.09 0.14 -0.04 2.12 2.08 2j5tH1 VAL 46 HG13 -0.08 -0.03 -0.20 -0.04 0.97 0.63 2j5tH1 VAL 46 HG23 -0.04 0.04 -0.19 -0.04 0.95 0.71 2j5tH1 ILE 47 H -0.19 0.77 0.27 -0.55 8.25 8.55 2j5tH1 ILE 47 HA -0.17 0.14 0.91 -0.75 4.18 4.31 2j5tH1 ILE 47 HB -0.46 0.04 0.21 -0.04 1.89 1.63 2j5tH1 ILE 47 HG12 -0.18 0.05 -0.16 -0.04 1.49 1.16 2j5tH1 ILE 47 HG13 -0.25 -0.00 -0.07 -0.04 1.21 0.85 2j5tH1 ILE 47 HG23 -0.94 -0.03 -0.13 -0.04 0.93 -0.22 2j5tH1 ILE 47 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 2j5tH1 VAL 48 H -0.12 0.65 0.31 -0.55 8.24 8.53 2j5tH1 VAL 48 HA -0.12 0.26 0.96 -0.75 4.13 4.48 2j5tH1 VAL 48 HB -0.05 -0.04 0.11 -0.04 2.12 2.09 2j5tH1 VAL 48 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 2j5tH1 VAL 48 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 2j5tH1 THR 49 H -0.09 0.61 0.24 -0.55 8.28 8.48 2j5tH1 THR 49 HA 0.06 0.12 0.88 -0.75 4.39 4.70 2j5tH1 THR 49 HB -0.12 0.01 -0.05 -0.04 4.32 4.11 2j5tH1 THR 49 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 2j5tH1 SER 50 H 0.11 0.50 0.27 -0.55 8.46 8.80 2j5tH1 SER 50 HA 0.06 0.11 0.84 -0.75 4.49 4.74 2j5tH1 SER 50 HB2 0.07 -0.05 0.21 -0.04 3.95 4.13 2j5tH1 SER 50 HB3 0.05 -0.14 0.30 -0.04 3.93 4.09 2j5tH1 GLY 51 H 0.06 0.06 0.19 -0.55 8.43 8.20 2j5tH1 GLY 51 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 2j5tH1 GLY 51 HA3 0.07 0.22 0.27 -0.51 4.01 4.07 2j5tH1 ALA 52 H 0.06 0.06 -0.29 -0.55 8.40 7.68 2j5tH1 ALA 52 HA 0.05 0.25 0.26 -0.75 4.34 4.14 2j5tH1 ALA 52 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 2j5tH1 ILE 53 H 0.03 0.03 -0.07 -0.55 8.25 7.69 2j5tH1 ILE 53 HA 0.02 0.14 0.10 -0.75 4.18 3.69 2j5tH1 ILE 53 HB 0.03 -0.09 0.05 -0.04 1.89 1.84 2j5tH1 ILE 53 HG12 0.02 0.18 0.01 -0.04 1.49 1.66 2j5tH1 ILE 53 HG13 0.03 -0.13 0.01 -0.04 1.21 1.07 2j5tH1 ILE 53 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 2j5tH1 ILE 53 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 2j5tH1 ALA 54 H 0.04 -0.08 -0.37 -0.55 8.40 7.44 2j5tH1 ALA 54 HA 0.05 0.11 0.41 -0.75 4.34 4.16 2j5tH1 ALA 54 HB3 0.05 0.03 0.01 -0.04 1.41 1.45 2j5tH1 ALA 55 H 0.03 0.55 -0.04 -0.55 8.40 8.39 2j5tH1 ALA 55 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 2j5tH1 ALA 55 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2j5tH1 GLY 56 H 0.01 0.31 -0.50 -0.55 8.43 7.71 2j5tH1 GLY 56 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 2j5tH1 GLY 56 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 2j5tH1 ARG 57 H -0.02 0.50 0.13 -0.55 8.46 8.51 2j5tH1 ARG 57 HA -0.11 0.06 0.51 -0.75 4.34 4.05 2j5tH1 ARG 57 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 2j5tH1 ARG 57 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 2j5tH1 ARG 57 HG2 0.02 0.01 0.09 -0.04 1.67 1.76 2j5tH1 ARG 57 HG3 0.04 0.08 0.18 -0.04 1.67 1.92 2j5tH1 ARG 57 HD2 0.08 -0.10 -0.05 -0.04 3.22 3.12 2j5tH1 ARG 57 HD3 0.18 0.03 -0.02 -0.04 3.22 3.37 2j5tH1 GLU 58 H -0.12 0.58 -0.16 -0.55 8.60 8.36 2j5tH1 GLU 58 HA -0.73 0.07 0.68 -0.75 4.29 3.55 2j5tH1 GLU 58 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 2j5tH1 GLU 58 HB3 -0.03 0.06 0.20 -0.04 1.99 2.17 2j5tH1 GLU 58 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 2j5tH1 GLU 58 HG3 0.08 0.01 0.09 -0.04 2.34 2.48 2j5tH1 HIS 59 H 0.01 0.49 -0.02 -0.55 8.41 8.35 2j5tH1 HIS 59 HA -0.08 -0.00 0.27 -0.75 4.63 4.06 2j5tH1 HIS 59 HB2 -0.05 0.06 0.22 -0.04 3.26 3.45 2j5tH1 HIS 59 HB3 -0.06 0.07 0.15 -0.04 3.20 3.31 2j5tH1 HIS 59 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.82 2j5tH1 HIS 59 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 2j5tH1 LEU 60 H -0.09 0.41 -0.22 -0.55 8.37 7.93 2j5tH1 LEU 60 HA -0.12 0.10 0.56 -0.75 4.35 4.14 2j5tH1 LEU 60 HB2 -0.07 -0.03 0.07 -0.04 1.64 1.57 2j5tH1 LEU 60 HB3 -0.05 -0.04 0.11 -0.04 1.64 1.62 2j5tH1 LEU 60 HG 0.02 0.09 0.01 -0.04 1.64 1.72 2j5tH1 LEU 60 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2j5tH1 LEU 60 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2j5tH1 GLY 61 H -0.29 0.55 -0.43 -0.55 8.43 7.71 2j5tH1 GLY 61 HA2 -0.14 0.02 0.31 -0.51 4.01 3.69 2j5tH1 GLY 61 HA3 -0.07 0.01 0.41 -0.51 4.01 3.85 2j5tH1 TYR 62 H -0.52 0.61 0.08 -0.55 8.29 7.92 2j5tH1 TYR 62 HA 0.00 -0.06 0.34 -0.75 4.56 4.09 2j5tH1 TYR 62 HB2 -0.00 0.09 -0.11 -0.04 3.06 2.99 2j5tH1 TYR 62 HB3 -0.00 -0.07 0.10 -0.04 2.98 2.97 2j5tH1 TYR 62 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.98 2j5tH1 TYR 62 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2j5tH1 PRO 63 HA 0.03 0.11 0.35 -0.51 4.44 4.43 2j5tH1 PRO 63 HB2 0.01 -0.01 -0.16 -0.04 2.28 2.08 2j5tH1 PRO 63 HB3 -0.01 0.15 -0.01 -0.04 2.02 2.11 2j5tH1 PRO 63 HG2 0.00 -0.06 -0.04 -0.04 2.03 1.88 2j5tH1 PRO 63 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 2j5tH1 PRO 63 HD2 -0.02 -0.03 0.10 -0.04 3.68 3.69 2j5tH1 PRO 63 HD3 -0.08 0.12 -0.36 -0.04 3.65 3.29 2j5tH1 GLU 64 H 0.02 0.15 0.13 -0.55 8.60 8.36 2j5tH1 GLU 64 HA 0.03 0.07 0.59 -0.75 4.29 4.22 2j5tH1 GLU 64 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 2j5tH1 GLU 64 HB3 0.02 -0.01 0.22 -0.04 1.99 2.17 2j5tH1 GLU 64 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 2j5tH1 GLU 64 HG3 0.01 -0.02 -0.19 -0.04 2.34 2.11 2j5tH1 LEU 65 H 0.02 0.23 0.18 -0.55 8.37 8.25 2j5tH1 LEU 65 HA 0.01 0.21 0.90 -0.75 4.35 4.72 2j5tH1 LEU 65 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2j5tH1 LEU 65 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2j5tH1 LEU 65 HG 0.02 0.10 -0.39 -0.04 1.64 1.33 2j5tH1 LEU 65 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 2j5tH1 LEU 65 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2j5tH1 PRO 66 HA 0.01 0.11 0.65 -0.51 4.44 4.69 2j5tH1 PRO 66 HB2 0.01 -0.08 -0.05 -0.04 2.28 2.12 2j5tH1 PRO 66 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2j5tH1 PRO 66 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 2j5tH1 PRO 66 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2j5tH1 PRO 66 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2j5tH1 PRO 66 HD3 0.01 0.20 0.12 -0.04 3.65 3.94 2j5tH1 ALA 67 H 0.01 0.16 0.10 -0.55 8.40 8.13 2j5tH1 ALA 67 HA 0.01 0.15 0.54 -0.75 4.34 4.29 2j5tH1 ALA 67 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 2j5tH1 THR 68 H 0.01 0.42 -0.08 -0.55 8.28 8.08 2j5tH1 THR 68 HA 0.01 0.29 0.84 -0.75 4.39 4.78 2j5tH1 THR 68 HB 0.01 -0.14 0.16 -0.04 4.32 4.31 2j5tH1 THR 68 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2j5tH1 ILE 69 H 0.01 0.21 0.20 -0.55 8.25 8.12 2j5tH1 ILE 69 HA 0.01 0.15 0.56 -0.75 4.18 4.14 2j5tH1 ILE 69 HB 0.01 0.02 0.13 -0.04 1.89 2.00 2j5tH1 ILE 69 HG12 0.01 0.02 0.08 -0.04 1.49 1.56 2j5tH1 ILE 69 HG13 0.01 0.03 0.04 -0.04 1.21 1.26 2j5tH1 ILE 69 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 2j5tH1 ILE 69 HD13 0.01 0.00 0.11 -0.04 0.88 0.96 2j5tH1 ALA 70 H 0.01 0.09 0.01 -0.55 8.40 7.96 2j5tH1 ALA 70 HA 0.01 0.15 0.50 -0.75 4.34 4.24 2j5tH1 ALA 70 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2j5tH1 SER 71 H 0.01 0.02 -0.42 -0.55 8.46 7.53 2j5tH1 SER 71 HA 0.01 0.10 0.46 -0.75 4.49 4.31 2j5tH1 SER 71 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 2j5tH1 SER 71 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 2j5tH1 LYS 72 H 0.01 0.31 -0.17 -0.55 8.42 8.02 2j5tH1 LYS 72 HA 0.02 0.06 0.52 -0.75 4.32 4.16 2j5tH1 LYS 72 HB2 0.02 0.14 0.16 -0.04 1.87 2.14 2j5tH1 LYS 72 HB3 0.02 -0.07 0.00 -0.04 1.79 1.70 2j5tH1 LYS 72 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2j5tH1 LYS 72 HG3 0.02 0.14 0.07 -0.04 1.46 1.65 2j5tH1 LYS 72 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2j5tH1 LYS 72 HD3 0.02 -0.06 0.01 -0.04 1.68 1.60 2j5tH1 LYS 72 HE2 0.02 0.06 -0.06 -0.04 2.99 2.96 2j5tH1 LYS 72 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2j5tH1 GLN 73 H 0.01 0.38 -0.18 -0.55 8.47 8.14 2j5tH1 GLN 73 HA 0.01 0.06 0.44 -0.75 4.36 4.12 2j5tH1 GLN 73 HB2 0.01 -0.03 0.21 -0.04 2.15 2.29 2j5tH1 GLN 73 HB3 0.01 0.14 0.17 -0.04 2.02 2.30 2j5tH1 GLN 73 HG2 0.01 0.28 0.12 -0.04 2.40 2.78 2j5tH1 GLN 73 HG3 0.01 0.08 0.13 -0.04 2.39 2.58 2j5tH1 GLN 73 HE21 0.01 -0.15 -0.03 -0.04 6.97 6.77 2j5tH1 GLN 73 HE22 0.01 0.05 -0.18 -0.04 7.69 7.53 2j5tH1 LEU 74 H 0.01 0.58 -0.12 -0.55 8.37 8.30 2j5tH1 LEU 74 HA 0.01 0.05 0.50 -0.75 4.35 4.15 2j5tH1 LEU 74 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2j5tH1 LEU 74 HB3 0.01 0.18 0.17 -0.04 1.64 1.95 2j5tH1 LEU 74 HG 0.01 0.07 -0.05 -0.04 1.64 1.63 2j5tH1 LEU 74 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 2j5tH1 LEU 74 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2j5tH1 LEU 75 H 0.01 0.42 -0.21 -0.55 8.37 8.04 2j5tH1 LEU 75 HA 0.01 0.09 0.47 -0.75 4.35 4.17 2j5tH1 LEU 75 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 2j5tH1 LEU 75 HB3 0.01 -0.03 0.09 -0.04 1.64 1.68 2j5tH1 LEU 75 HG 0.01 0.20 0.11 -0.04 1.64 1.93 2j5tH1 LEU 75 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 2j5tH1 LEU 75 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2j5tH1 ALA 76 H 0.02 0.48 -0.31 -0.55 8.40 8.04 2j5tH1 ALA 76 HA 0.02 -0.05 0.27 -0.75 4.34 3.82 2j5tH1 ALA 76 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2j5tH1 ALA 77 H 0.01 0.46 -0.27 -0.55 8.40 8.06 2j5tH1 ALA 77 HA 0.01 -0.01 0.48 -0.75 4.34 4.06 2j5tH1 ALA 77 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 2j5tH1 VAL 78 H 0.01 0.53 -0.06 -0.55 8.24 8.17 2j5tH1 VAL 78 HA 0.00 0.06 0.48 -0.75 4.13 3.92 2j5tH1 VAL 78 HB 0.02 0.04 0.18 -0.04 2.12 2.31 2j5tH1 VAL 78 HG13 0.07 0.00 -0.08 -0.04 0.97 0.93 2j5tH1 VAL 78 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2j5tH1 GLY 79 H 0.01 0.54 -0.17 -0.55 8.43 8.26 2j5tH1 GLY 79 HA2 -0.02 0.05 0.21 -0.51 4.01 3.73 2j5tH1 GLY 79 HA3 0.01 0.28 0.32 -0.51 4.01 4.10 2j5tH1 GLN 80 H 0.01 0.65 -0.18 -0.55 8.47 8.41 2j5tH1 GLN 80 HA 0.04 -0.04 0.49 -0.75 4.36 4.10 2j5tH1 GLN 80 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 2j5tH1 GLN 80 HB3 0.02 0.11 0.12 -0.04 2.02 2.23 2j5tH1 GLN 80 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 2j5tH1 GLN 80 HG3 0.03 0.03 -0.22 -0.04 2.39 2.18 2j5tH1 GLN 80 HE21 0.04 0.04 -0.07 -0.04 6.97 6.95 2j5tH1 GLN 80 HE22 0.04 0.02 -0.06 -0.04 7.69 7.65 2j5tH1 SER 81 H -0.00 0.37 -0.29 -0.55 8.46 7.99 2j5tH1 SER 81 HA 0.01 0.02 0.42 -0.75 4.49 4.18 2j5tH1 SER 81 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 2j5tH1 SER 81 HB3 -0.03 0.20 0.16 -0.04 3.93 4.21 2j5tH1 ARG 82 H -0.07 0.45 -0.09 -0.55 8.46 8.19 2j5tH1 ARG 82 HA -0.12 0.03 0.43 -0.75 4.34 3.93 2j5tH1 ARG 82 HB2 -0.08 0.07 0.13 -0.04 1.90 1.98 2j5tH1 ARG 82 HB3 -0.09 -0.06 -0.03 -0.04 1.80 1.58 2j5tH1 ARG 82 HG2 -0.46 0.00 0.08 -0.04 1.67 1.25 2j5tH1 ARG 82 HG3 -0.28 0.05 0.03 -0.04 1.67 1.43 2j5tH1 ARG 82 HD2 -0.28 0.01 0.07 -0.04 3.22 2.98 2j5tH1 ARG 82 HD3 -0.14 -0.05 0.06 -0.04 3.22 3.05 2j5tH1 LEU 83 H 0.02 0.42 -0.44 -0.55 8.37 7.82 2j5tH1 LEU 83 HA 0.02 -0.00 0.33 -0.75 4.35 3.95 2j5tH1 LEU 83 HB2 0.08 0.23 0.20 -0.04 1.64 2.11 2j5tH1 LEU 83 HB3 0.19 0.02 -0.02 -0.04 1.64 1.79 2j5tH1 LEU 83 HG 0.08 -0.00 -0.08 -0.04 1.64 1.59 2j5tH1 LEU 83 HD13 0.17 0.04 -0.17 -0.04 0.93 0.93 2j5tH1 LEU 83 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.02 2j5tH1 ILE 84 H 0.10 0.63 0.05 -0.55 8.25 8.48 2j5tH1 ILE 84 HA 0.27 0.00 0.44 -0.75 4.18 4.14 2j5tH1 ILE 84 HB 0.09 0.00 0.09 -0.04 1.89 2.02 2j5tH1 ILE 84 HG12 0.05 -0.00 -0.04 -0.04 1.49 1.45 2j5tH1 ILE 84 HG13 0.09 -0.00 -0.07 -0.04 1.21 1.19 2j5tH1 ILE 84 HG23 0.04 0.05 0.02 -0.04 0.93 1.00 2j5tH1 ILE 84 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.86 2j5tH1 GLN 85 H 0.04 0.49 -0.30 -0.55 8.47 8.16 2j5tH1 GLN 85 HA 0.05 0.03 0.50 -0.75 4.36 4.18 2j5tH1 GLN 85 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 2j5tH1 GLN 85 HB3 -0.02 0.20 0.13 -0.04 2.02 2.29 2j5tH1 GLN 85 HG2 -0.01 -0.02 -0.16 -0.04 2.40 2.17 2j5tH1 GLN 85 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 2j5tH1 GLN 85 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 2j5tH1 GLN 85 HE22 -0.05 0.09 -0.03 -0.04 7.69 7.66 2j5tH1 LEU 86 H 0.01 0.35 -0.27 -0.55 8.37 7.92 2j5tH1 LEU 86 HA -0.05 0.01 0.36 -0.75 4.35 3.91 2j5tH1 LEU 86 HB2 -0.10 0.17 0.23 -0.04 1.64 1.90 2j5tH1 LEU 86 HB3 -0.29 0.02 0.14 -0.04 1.64 1.48 2j5tH1 LEU 86 HG -0.12 0.01 0.03 -0.04 1.64 1.52 2j5tH1 LEU 86 HD13 -0.25 -0.02 -0.05 -0.04 0.93 0.57 2j5tH1 LEU 86 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.54 2j5tH1 TRP 87 H 0.16 0.56 0.06 -0.55 7.97 8.20 2j5tH1 TRP 87 HA 0.08 -0.02 0.36 -0.75 4.62 4.29 2j5tH1 TRP 87 HB2 0.08 0.04 0.11 -0.04 3.23 3.42 2j5tH1 TRP 87 HB3 0.19 0.04 -0.04 -0.04 3.23 3.37 2j5tH1 TRP 87 HD1 0.04 0.05 -0.17 -0.04 7.22 7.10 2j5tH1 TRP 87 HE1 0.03 -0.04 -0.06 -0.04 10.20 10.09 2j5tH1 TRP 87 HE3 0.19 0.04 -0.02 -0.04 7.59 7.76 2j5tH1 TRP 87 HZ2 0.03 -0.06 -0.06 -0.04 7.44 7.31 2j5tH1 TRP 87 HZ3 -0.03 0.02 -0.08 -0.04 7.13 7.00 2j5tH1 TRP 87 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.08 2j5tH1 GLU 88 H 0.24 0.54 -0.30 -0.55 8.60 8.53 2j5tH1 GLU 88 HA 0.21 0.01 0.42 -0.75 4.29 4.17 2j5tH1 GLU 88 HB2 0.13 0.14 0.15 -0.04 2.09 2.46 2j5tH1 GLU 88 HB3 0.10 0.07 0.16 -0.04 1.99 2.28 2j5tH1 GLU 88 HG2 0.11 -0.05 0.08 -0.04 2.34 2.44 2j5tH1 GLU 88 HG3 0.08 -0.03 0.01 -0.04 2.34 2.36 2j5tH1 GLN 89 H 0.08 0.57 -0.08 -0.55 8.47 8.49 2j5tH1 GLN 89 HA 0.06 0.03 0.43 -0.75 4.36 4.12 2j5tH1 GLN 89 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 2j5tH1 GLN 89 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 2j5tH1 GLN 89 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 2j5tH1 GLN 89 HG3 0.04 0.01 0.08 -0.04 2.39 2.48 2j5tH1 GLN 89 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.86 2j5tH1 GLN 89 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2j5tH1 LEU 90 H 0.05 0.61 -0.04 -0.55 8.37 8.43 2j5tH1 LEU 90 HA 0.00 0.03 0.48 -0.75 4.35 4.11 2j5tH1 LEU 90 HB2 -0.08 0.07 0.09 -0.04 1.64 1.67 2j5tH1 LEU 90 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.42 2j5tH1 LEU 90 HG -0.13 0.15 0.04 -0.04 1.64 1.67 2j5tH1 LEU 90 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.49 2j5tH1 LEU 90 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2j5tH1 PHE 91 H 0.27 0.51 -0.18 -0.55 8.34 8.39 2j5tH1 PHE 91 HA 0.16 0.02 0.51 -0.75 4.62 4.56 2j5tH1 PHE 91 HB2 0.12 0.19 0.12 -0.04 3.15 3.55 2j5tH1 PHE 91 HB3 0.03 0.20 -0.09 -0.04 3.06 3.16 2j5tH1 PHE 91 HD2 0.14 0.04 -0.01 -0.04 7.28 7.42 2j5tH1 PHE 91 HE2 0.03 -0.05 -0.09 -0.04 7.38 7.23 2j5tH1 PHE 91 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.18 2j5tH1 SER 92 H 0.15 0.36 -0.20 -0.55 8.46 8.23 2j5tH1 SER 92 HA 0.01 0.04 0.46 -0.75 4.49 4.24 2j5tH1 SER 92 HB2 0.01 -0.07 0.05 -0.04 3.95 3.90 2j5tH1 SER 92 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 2j5tH1 ILE 93 H 0.03 0.37 -0.18 -0.55 8.25 7.92 2j5tH1 ILE 93 HA -0.09 -0.01 0.49 -0.75 4.18 3.82 2j5tH1 ILE 93 HB -0.08 0.25 0.12 -0.04 1.89 2.14 2j5tH1 ILE 93 HG12 -0.08 -0.06 0.08 -0.04 1.49 1.38 2j5tH1 ILE 93 HG13 -0.03 0.14 0.14 -0.04 1.21 1.42 2j5tH1 ILE 93 HG23 -0.47 -0.02 -0.09 -0.04 0.93 0.30 2j5tH1 ILE 93 HD13 -0.04 -0.04 0.04 -0.04 0.88 0.80 2j5tH1 TYR 94 H 0.18 0.24 -0.56 -0.55 8.29 7.60 2j5tH1 TYR 94 HA 0.01 0.10 0.64 -0.75 4.56 4.56 2j5tH1 TYR 94 HB2 0.07 0.11 0.13 -0.04 3.06 3.33 2j5tH1 TYR 94 HB3 0.06 -0.03 0.17 -0.04 2.98 3.14 2j5tH1 TYR 94 HD2 -0.03 0.16 0.03 -0.04 7.15 7.27 2j5tH1 TYR 94 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.72 2j5tH1 GLY 95 H 0.02 0.49 -0.35 -0.55 8.43 8.05 2j5tH1 GLY 95 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 2j5tH1 GLY 95 HA3 0.01 0.03 0.45 -0.51 4.01 3.98 2j5tH1 ILE 96 H 0.03 0.41 -0.10 -0.55 8.25 8.04 2j5tH1 ILE 96 HA -0.17 0.20 0.86 -0.75 4.18 4.30 2j5tH1 ILE 96 HB 0.17 -0.02 0.01 -0.04 1.89 2.00 2j5tH1 ILE 96 HG12 -0.63 0.10 -0.05 -0.04 1.49 0.87 2j5tH1 ILE 96 HG13 -0.02 0.10 -0.44 -0.04 1.21 0.81 2j5tH1 ILE 96 HG23 -0.55 0.01 -0.12 -0.04 0.93 0.23 2j5tH1 ILE 96 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2j5tH1 HIS 97 H -0.09 0.26 0.18 -0.55 8.41 8.22 2j5tH1 HIS 97 HA -0.00 0.08 0.76 -0.75 4.63 4.72 2j5tH1 HIS 97 HB2 -0.03 0.06 0.07 -0.04 3.26 3.32 2j5tH1 HIS 97 HB3 -0.02 0.01 0.06 -0.04 3.20 3.21 2j5tH1 HIS 97 HD2 0.01 0.11 0.02 -0.04 6.97 7.06 2j5tH1 HIS 97 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.63 2j5tH1 VAL 98 H 0.08 0.14 0.19 -0.55 8.24 8.09 2j5tH1 VAL 98 HA -0.13 0.30 0.97 -0.75 4.13 4.51 2j5tH1 VAL 98 HB -0.06 0.05 0.06 -0.04 2.12 2.12 2j5tH1 VAL 98 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.68 2j5tH1 VAL 98 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.84 2j5tH1 GLY 99 H -0.08 0.46 0.08 -0.55 8.43 8.34 2j5tH1 GLY 99 HA2 -0.02 0.13 0.73 -0.51 4.01 4.35 2j5tH1 GLY 99 HA3 -0.04 0.07 0.21 -0.51 4.01 3.73 2j5tH1 GLN 100 H -0.02 0.19 0.09 -0.55 8.47 8.19 2j5tH1 GLN 100 HA -0.04 0.31 0.91 -0.75 4.36 4.79 2j5tH1 GLN 100 HB2 0.01 0.00 -0.00 -0.04 2.15 2.11 2j5tH1 GLN 100 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 2j5tH1 GLN 100 HG2 -0.01 -0.03 -0.38 -0.04 2.40 1.94 2j5tH1 GLN 100 HG3 0.00 0.03 -0.06 -0.04 2.39 2.32 2j5tH1 GLN 100 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2j5tH1 GLN 100 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2j5tH1 MET 101 H -0.05 0.46 0.15 -0.55 8.47 8.48 2j5tH1 MET 101 HA -0.03 0.15 0.88 -0.75 4.52 4.78 2j5tH1 MET 101 HB2 -0.05 -0.04 0.05 -0.04 2.15 2.07 2j5tH1 MET 101 HB3 -0.04 0.01 -0.05 -0.04 2.03 1.91 2j5tH1 MET 101 HG2 -0.04 0.05 -0.14 -0.04 2.63 2.45 2j5tH1 MET 101 HG3 -0.05 -0.05 -0.34 -0.04 2.56 2.08 2j5tH1 MET 101 HE3 -0.06 0.02 -0.02 -0.04 2.10 2.01 2j5tH1 LEU 102 H -0.01 0.24 0.10 -0.55 8.37 8.16 2j5tH1 LEU 102 HA -0.01 0.30 0.93 -0.75 4.35 4.82 2j5tH1 LEU 102 HB2 -0.00 0.01 0.11 -0.04 1.64 1.71 2j5tH1 LEU 102 HB3 0.00 -0.10 -0.07 -0.04 1.64 1.43 2j5tH1 LEU 102 HG -0.00 0.02 -0.20 -0.04 1.64 1.41 2j5tH1 LEU 102 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 2j5tH1 LEU 102 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 2j5tH1 LEU 103 H -0.00 0.54 0.29 -0.55 8.37 8.65 2j5tH1 LEU 103 HA 0.01 0.15 0.77 -0.75 4.35 4.52 2j5tH1 LEU 103 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 2j5tH1 LEU 103 HB3 -0.00 0.11 -0.04 -0.04 1.64 1.66 2j5tH1 LEU 103 HG -0.01 -0.05 -0.28 -0.04 1.64 1.26 2j5tH1 LEU 103 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 2j5tH1 LEU 103 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 2j5tH1 THR 104 H 0.03 0.16 0.19 -0.55 8.28 8.10 2j5tH1 THR 104 HA 0.03 0.09 0.82 -0.75 4.39 4.58 2j5tH1 THR 104 HB 0.03 0.22 0.10 -0.04 4.32 4.63 2j5tH1 THR 104 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 2j5tH1 ARG 105 H 0.04 0.70 0.25 -0.55 8.46 8.91 2j5tH1 ARG 105 HA 0.09 0.17 0.47 -0.75 4.34 4.32 2j5tH1 ARG 105 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 2j5tH1 ARG 105 HB3 0.07 0.16 -0.03 -0.04 1.80 1.96 2j5tH1 ARG 105 HG2 0.06 0.02 -0.02 -0.04 1.67 1.69 2j5tH1 ARG 105 HG3 0.05 -0.17 -0.24 -0.04 1.67 1.25 2j5tH1 ARG 105 HD2 0.04 0.07 -0.11 -0.04 3.22 3.18 2j5tH1 ARG 105 HD3 0.06 0.15 -0.18 -0.04 3.22 3.20 2j5tH1 ALA 106 H 0.05 0.07 -0.07 -0.55 8.40 7.89 2j5tH1 ALA 106 HA 0.06 0.14 0.46 -0.75 4.34 4.25 2j5tH1 ALA 106 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 2j5tH1 ASP 107 H 0.05 0.08 -0.40 -0.55 8.40 7.58 2j5tH1 ASP 107 HA 0.04 0.04 0.40 -0.75 4.63 4.35 2j5tH1 ASP 107 HB2 0.04 0.14 0.09 -0.04 2.71 2.93 2j5tH1 ASP 107 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 2j5tH1 MET 108 H 0.12 0.46 -0.80 -0.55 8.47 7.70 2j5tH1 MET 108 HA 0.28 0.07 0.63 -0.75 4.52 4.74 2j5tH1 MET 108 HB2 0.23 0.12 -0.08 -0.04 2.15 2.38 2j5tH1 MET 108 HB3 0.47 0.03 0.14 -0.04 2.03 2.62 2j5tH1 MET 108 HG2 0.35 0.03 -0.06 -0.04 2.63 2.90 2j5tH1 MET 108 HG3 0.15 -0.10 -0.53 -0.04 2.56 2.04 2j5tH1 MET 108 HE3 0.09 0.01 -0.17 -0.04 2.10 2.00 2j5tH1 GLU 109 H 0.13 0.25 -0.04 -0.55 8.60 8.39 2j5tH1 GLU 109 HA 0.25 0.18 0.77 -0.75 4.29 4.74 2j5tH1 GLU 109 HB2 0.10 0.00 0.15 -0.04 2.09 2.30 2j5tH1 GLU 109 HB3 0.09 0.04 0.14 -0.04 1.99 2.22 2j5tH1 GLU 109 HG2 0.06 0.13 0.16 -0.04 2.34 2.65 2j5tH1 GLU 109 HG3 0.06 -0.07 -0.19 -0.04 2.34 2.09 2j5tH1 ASP 110 H 0.05 0.03 0.02 -0.55 8.40 7.95 2j5tH1 ASP 110 HA -0.19 0.29 0.86 -0.75 4.63 4.84 2j5tH1 ASP 110 HB2 -0.05 -0.11 0.10 -0.04 2.71 2.60 2j5tH1 ASP 110 HB3 -0.16 -0.27 0.12 -0.04 2.70 2.35 2j5tH1 ARG 111 H -0.68 0.23 0.13 -0.55 8.46 7.59 2j5tH1 ARG 111 HA -0.84 0.18 0.65 -0.75 4.34 3.58 2j5tH1 ARG 111 HB2 -1.07 0.08 0.12 -0.04 1.90 0.99 2j5tH1 ARG 111 HB3 -0.43 -0.03 0.07 -0.04 1.80 1.37 2j5tH1 ARG 111 HG2 -0.29 0.02 -0.02 -0.04 1.67 1.34 2j5tH1 ARG 111 HG3 -0.34 -0.04 0.05 -0.04 1.67 1.30 2j5tH1 ARG 111 HD2 -1.30 -0.02 0.04 -0.04 3.22 1.89 2j5tH1 ARG 111 HD3 -0.73 0.01 0.03 -0.04 3.22 2.49 2j5tH1 GLU 112 H -0.22 0.07 0.00 -0.55 8.60 7.91 2j5tH1 GLU 112 HA -0.09 0.15 0.45 -0.75 4.29 4.05 2j5tH1 GLU 112 HB2 -0.09 -0.07 0.10 -0.04 2.09 2.00 2j5tH1 GLU 112 HB3 -0.06 0.07 -0.04 -0.04 1.99 1.92 2j5tH1 GLU 112 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 2j5tH1 GLU 112 HG3 -0.08 0.05 0.03 -0.04 2.34 2.31 2j5tH1 ARG 113 H -0.06 -0.02 -0.25 -0.55 8.46 7.58 2j5tH1 ARG 113 HA -0.02 0.10 0.53 -0.75 4.34 4.21 2j5tH1 ARG 113 HB2 0.02 -0.16 0.02 -0.04 1.90 1.75 2j5tH1 ARG 113 HB3 0.03 0.19 0.02 -0.04 1.80 2.00 2j5tH1 ARG 113 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2j5tH1 ARG 113 HG3 -0.02 -0.10 -0.02 -0.04 1.67 1.49 2j5tH1 ARG 113 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2j5tH1 ARG 113 HD3 0.02 -0.02 0.04 -0.04 3.22 3.21 2j5tH1 PHE 114 H 0.09 0.23 -0.34 -0.55 8.34 7.78 2j5tH1 PHE 114 HA 0.03 0.14 0.53 -0.75 4.62 4.57 2j5tH1 PHE 114 HB2 0.11 0.12 0.15 -0.04 3.15 3.49 2j5tH1 PHE 114 HB3 -0.09 -0.02 0.20 -0.04 3.06 3.10 2j5tH1 PHE 114 HD2 0.10 0.02 -0.05 -0.04 7.28 7.31 2j5tH1 PHE 114 HE2 0.13 0.03 -0.08 -0.04 7.38 7.42 2j5tH1 PHE 114 HZ 0.13 0.06 -0.20 -0.04 7.32 7.26 2j5tH1 LEU 115 H 0.08 0.52 -0.14 -0.55 8.37 8.28 2j5tH1 LEU 115 HA -0.08 0.08 0.45 -0.75 4.35 4.05 2j5tH1 LEU 115 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 2j5tH1 LEU 115 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 2j5tH1 LEU 115 HG 0.14 0.03 0.10 -0.04 1.64 1.86 2j5tH1 LEU 115 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 2j5tH1 LEU 115 HD23 0.11 0.00 0.00 -0.04 0.89 0.97 2j5tH1 ASN 116 H -0.04 0.25 -0.45 -0.55 8.53 7.74 2j5tH1 ASN 116 HA -0.05 0.02 0.52 -0.75 4.76 4.49 2j5tH1 ASN 116 HB2 -0.04 0.08 0.16 -0.04 2.88 3.05 2j5tH1 ASN 116 HB3 -0.04 0.15 0.21 -0.04 2.79 3.08 2j5tH1 ASN 116 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 2j5tH1 ASN 116 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 2j5tH1 ALA 117 H -0.09 0.59 -0.02 -0.55 8.40 8.33 2j5tH1 ALA 117 HA -0.08 -0.04 0.41 -0.75 4.34 3.88 2j5tH1 ALA 117 HB3 -0.13 0.04 0.09 -0.04 1.41 1.36 2j5tH1 ARG 118 H -0.25 0.39 -0.29 -0.55 8.46 7.76 2j5tH1 ARG 118 HA -0.16 0.08 0.44 -0.75 4.34 3.94 2j5tH1 ARG 118 HB2 -0.37 0.01 0.13 -0.04 1.90 1.63 2j5tH1 ARG 118 HB3 -0.15 0.03 0.19 -0.04 1.80 1.84 2j5tH1 ARG 118 HG2 -0.07 -0.10 -0.16 -0.04 1.67 1.30 2j5tH1 ARG 118 HG3 -0.09 0.52 0.16 -0.04 1.67 2.21 2j5tH1 ARG 118 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2j5tH1 ARG 118 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2j5tH1 ASP 119 H -0.08 0.63 0.00 -0.55 8.40 8.40 2j5tH1 ASP 119 HA -0.04 0.02 0.29 -0.75 4.63 4.15 2j5tH1 ASP 119 HB2 -0.04 0.06 0.14 -0.04 2.71 2.82 2j5tH1 ASP 119 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 2j5tH1 THR 120 H -0.06 0.42 -0.38 -0.55 8.28 7.71 2j5tH1 THR 120 HA -0.04 0.01 0.49 -0.75 4.39 4.10 2j5tH1 THR 120 HB -0.06 0.15 0.11 -0.04 4.32 4.49 2j5tH1 THR 120 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.95 2j5tH1 LEU 121 H -0.07 0.52 -0.01 -0.55 8.37 8.26 2j5tH1 LEU 121 HA -0.05 -0.06 0.40 -0.75 4.35 3.88 2j5tH1 LEU 121 HB2 -0.07 -0.05 0.10 -0.04 1.64 1.57 2j5tH1 LEU 121 HB3 -0.08 0.18 0.15 -0.04 1.64 1.85 2j5tH1 LEU 121 HG -0.05 0.10 -0.20 -0.04 1.64 1.45 2j5tH1 LEU 121 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 2j5tH1 LEU 121 HD23 -0.07 -0.04 -0.14 -0.04 0.89 0.61 2j5tH1 ARG 122 H -0.05 0.76 -0.14 -0.55 8.46 8.47 2j5tH1 ARG 122 HA -0.03 0.09 0.50 -0.75 4.34 4.15 2j5tH1 ARG 122 HB2 -0.03 0.01 0.06 -0.04 1.90 1.91 2j5tH1 ARG 122 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 2j5tH1 ARG 122 HG2 -0.04 0.16 -0.08 -0.04 1.67 1.67 2j5tH1 ARG 122 HG3 -0.02 -0.09 -0.08 -0.04 1.67 1.44 2j5tH1 ARG 122 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2j5tH1 ARG 122 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.10 2j5tH1 ALA 123 H -0.03 0.59 -0.10 -0.55 8.40 8.31 2j5tH1 ALA 123 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 2j5tH1 ALA 123 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 2j5tH1 LEU 124 H -0.03 0.74 -0.14 -0.55 8.37 8.39 2j5tH1 LEU 124 HA -0.02 -0.04 0.41 -0.75 4.35 3.94 2j5tH1 LEU 124 HB2 -0.04 0.13 0.13 -0.04 1.64 1.82 2j5tH1 LEU 124 HB3 -0.04 0.07 -0.10 -0.04 1.64 1.53 2j5tH1 LEU 124 HG -0.04 0.03 -0.03 -0.04 1.64 1.56 2j5tH1 LEU 124 HD13 -0.05 -0.04 -0.17 -0.04 0.93 0.63 2j5tH1 LEU 124 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.66 2j5tH1 LEU 125 H -0.03 0.43 -0.11 -0.55 8.37 8.11 2j5tH1 LEU 125 HA -0.00 0.10 0.37 -0.75 4.35 4.06 2j5tH1 LEU 125 HB2 -0.02 0.10 0.21 -0.04 1.64 1.89 2j5tH1 LEU 125 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2j5tH1 LEU 125 HG -0.03 0.12 0.18 -0.04 1.64 1.86 2j5tH1 LEU 125 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.77 2j5tH1 LEU 125 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2j5tH1 ASP 126 H -0.02 0.71 -0.11 -0.55 8.40 8.43 2j5tH1 ASP 126 HA -0.02 -0.00 0.39 -0.75 4.63 4.24 2j5tH1 ASP 126 HB2 -0.02 0.10 0.11 -0.04 2.71 2.87 2j5tH1 ASP 126 HB3 -0.01 -0.10 0.04 -0.04 2.70 2.58 2j5tH1 ASN 127 H -0.01 0.54 -0.35 -0.55 8.53 8.17 2j5tH1 ASN 127 HA 0.00 0.13 0.92 -0.75 4.76 5.06 2j5tH1 ASN 127 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 2j5tH1 ASN 127 HB3 0.00 -0.10 0.19 -0.04 2.79 2.85 2j5tH1 ASN 127 HD21 -0.01 -0.18 -0.02 -0.04 7.03 6.77 2j5tH1 ASN 127 HD22 -0.01 0.75 0.16 -0.04 7.74 8.60 2j5tH1 ASN 128 H 0.01 0.60 -0.23 -0.55 8.53 8.37 2j5tH1 ASN 128 HA 0.08 0.10 0.34 -0.75 4.76 4.52 2j5tH1 ASN 128 HB2 0.12 0.05 -0.07 -0.04 2.88 2.94 2j5tH1 ASN 128 HB3 0.16 -0.03 0.18 -0.04 2.79 3.05 2j5tH1 ASN 128 HD21 -0.07 -0.04 0.01 -0.04 7.03 6.89 2j5tH1 ASN 128 HD22 -0.12 0.07 0.06 -0.04 7.74 7.71 2j5tH1 VAL 129 H 0.03 0.40 -0.39 -0.55 8.24 7.73 2j5tH1 VAL 129 HA 0.01 0.14 0.77 -0.75 4.13 4.30 2j5tH1 VAL 129 HB -0.02 -0.08 -0.13 -0.04 2.12 1.86 2j5tH1 VAL 129 HG13 -0.02 -0.06 -0.50 -0.04 0.97 0.36 2j5tH1 VAL 129 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2j5tH1 VAL 130 H -0.19 0.59 0.23 -0.55 8.24 8.31 2j5tH1 VAL 130 HA -0.13 0.34 0.73 -0.75 4.13 4.31 2j5tH1 VAL 130 HB -0.65 -0.02 0.13 -0.04 2.12 1.54 2j5tH1 VAL 130 HG13 -0.41 -0.02 -0.23 -0.04 0.97 0.27 2j5tH1 VAL 130 HG23 -0.42 0.02 -0.05 -0.04 0.95 0.46 2j5tH1 PRO 131 HA -0.10 0.07 0.62 -0.51 4.44 4.52 2j5tH1 PRO 131 HB2 -0.09 -0.07 0.06 -0.04 2.28 2.14 2j5tH1 PRO 131 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.90 2j5tH1 PRO 131 HG2 -0.06 0.07 0.13 -0.04 2.03 2.12 2j5tH1 PRO 131 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 2j5tH1 PRO 131 HD2 -0.09 0.17 0.44 -0.04 3.68 4.16 2j5tH1 PRO 131 HD3 -0.07 0.54 0.39 -0.04 3.65 4.47 2j5tH1 VAL 132 H -0.12 0.79 0.44 -0.55 8.24 8.80 2j5tH1 VAL 132 HA -0.30 0.17 0.97 -0.75 4.13 4.22 2j5tH1 VAL 132 HB -0.13 -0.05 0.20 -0.04 2.12 2.10 2j5tH1 VAL 132 HG13 -0.48 -0.04 -0.09 -0.04 0.97 0.32 2j5tH1 VAL 132 HG23 -0.23 0.03 -0.05 -0.04 0.95 0.66 2j5tH1 ILE 133 H -0.16 0.94 0.38 -0.55 8.25 8.86 2j5tH1 ILE 133 HA -0.07 0.32 0.86 -0.75 4.18 4.54 2j5tH1 ILE 133 HB -0.08 0.02 0.10 -0.04 1.89 1.88 2j5tH1 ILE 133 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 2j5tH1 ILE 133 HG13 -0.09 -0.05 -0.27 -0.04 1.21 0.77 2j5tH1 ILE 133 HG23 -0.04 -0.04 -0.16 -0.04 0.93 0.65 2j5tH1 ILE 133 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.67 2j5tH1 ASN 134 H -0.03 0.59 0.43 -0.55 8.53 8.97 2j5tH1 ASN 134 HA -0.02 -0.00 0.52 -0.75 4.76 4.51 2j5tH1 ASN 134 HB2 -0.01 0.11 -0.18 -0.04 2.88 2.76 2j5tH1 ASN 134 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 2j5tH1 ASN 134 HD21 0.04 -0.27 0.05 -0.04 7.03 6.81 2j5tH1 ASN 134 HD22 0.04 0.03 0.01 -0.04 7.74 7.77 2j5tH1 GLU 135 H 0.01 0.05 0.14 -0.55 8.60 8.25 2j5tH1 GLU 135 HA 0.01 0.32 0.69 -0.75 4.29 4.55 2j5tH1 GLU 135 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 2j5tH1 GLU 135 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 2j5tH1 GLU 135 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.17 2j5tH1 GLU 135 HG3 0.02 0.09 -0.36 -0.04 2.34 2.04 2j5tH1 ASN 136 H 0.01 0.43 0.02 -0.55 8.53 8.45 2j5tH1 ASN 136 HA 0.01 0.11 0.58 -0.75 4.76 4.71 2j5tH1 ASN 136 HB2 0.01 0.03 -0.24 -0.04 2.88 2.64 2j5tH1 ASN 136 HB3 0.01 0.05 0.01 -0.04 2.79 2.81 2j5tH1 ASN 136 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2j5tH1 ASN 136 HD22 0.01 0.08 -0.06 -0.04 7.74 7.72 2j5tH1 ASP 137 H 0.02 0.52 -0.20 -0.55 8.40 8.18 2j5tH1 ASP 137 HA 0.02 0.05 0.14 -0.75 4.63 4.09 2j5tH1 ASP 137 HB2 0.02 0.02 0.01 -0.04 2.71 2.71 2j5tH1 ASP 137 HB3 0.02 0.03 -0.06 -0.04 2.70 2.64 2j5tH1 ALA 138 H 0.01 0.05 -0.35 -0.55 8.40 7.56 2j5tH1 ALA 138 HA 0.01 0.16 0.49 -0.75 4.34 4.24 2j5tH1 ALA 138 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2j5tH1 VAL 139 H 0.01 0.12 -0.35 -0.55 8.24 7.47 2j5tH1 VAL 139 HA 0.01 0.18 0.86 -0.75 4.13 4.42 2j5tH1 VAL 139 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2j5tH1 VAL 139 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2j5tH1 VAL 139 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2j5tH1 ALA 140 H 0.01 0.32 -0.11 -0.55 8.40 8.08 2j5tH1 ALA 140 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2j5tH1 ALA 140 HB3 0.02 0.05 -0.11 -0.04 1.41 1.32 2j5tH1 THR 141 H 0.02 0.13 0.10 -0.55 8.28 7.97 2j5tH1 THR 141 HA 0.01 0.18 0.79 -0.75 4.39 4.62 2j5tH1 THR 141 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2j5tH1 THR 141 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2j5tH1 ALA 142 H 0.01 0.17 0.14 -0.55 8.40 8.18 2j5tH1 ALA 142 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2j5tH1 ALA 142 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2j5tH1 GLU 143 H 0.02 0.02 -0.18 -0.55 8.60 7.92 2j5tH1 GLU 143 HA 0.02 0.10 0.27 -0.75 4.29 3.92 2j5tH1 GLU 143 HB2 0.02 -0.14 0.03 -0.04 2.09 1.96 2j5tH1 GLU 143 HB3 0.02 0.11 -0.10 -0.04 1.99 1.97 2j5tH1 GLU 143 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2j5tH1 GLU 143 HG3 0.01 0.09 0.03 -0.04 2.34 2.44 2j5tH1 ILE 144 H 0.02 0.18 -0.31 -0.55 8.25 7.60 2j5tH1 ILE 144 HA 0.03 0.29 0.75 -0.75 4.18 4.50 2j5tH1 ILE 144 HB 0.03 -0.24 0.15 -0.04 1.89 1.79 2j5tH1 ILE 144 HG12 0.02 -0.12 0.09 -0.04 1.49 1.44 2j5tH1 ILE 144 HG13 0.02 0.16 -0.07 -0.04 1.21 1.28 2j5tH1 ILE 144 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 2j5tH1 ILE 144 HD13 0.02 -0.02 0.05 -0.04 0.88 0.89 2j5tH1 LYS 145 H 0.02 0.41 -0.08 -0.55 8.42 8.22 2j5tH1 LYS 145 HA 0.02 -0.10 0.48 -0.75 4.32 3.97 2j5tH1 LYS 145 HB2 0.02 0.24 0.11 -0.04 1.87 2.19 2j5tH1 LYS 145 HB3 0.02 -0.15 -0.07 -0.04 1.79 1.55 2j5tH1 LYS 145 HG2 0.02 -0.13 -0.08 -0.04 1.46 1.23 2j5tH1 LYS 145 HG3 0.02 0.02 -0.17 -0.04 1.46 1.29 2j5tH1 LYS 145 HD2 0.02 -0.01 -0.28 -0.04 1.69 1.37 2j5tH1 LYS 145 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.52 2j5tH1 LYS 145 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 2j5tH1 LYS 145 HE3 0.02 0.03 -0.19 -0.04 2.99 2.80 2j5tH1 VAL 146 H 0.02 0.01 0.19 -0.55 8.24 7.91 2j5tH1 VAL 146 HA 0.03 0.31 0.61 -0.75 4.13 4.33 2j5tH1 VAL 146 HB 0.02 -0.16 0.06 -0.04 2.12 2.00 2j5tH1 VAL 146 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2j5tH1 VAL 146 HG23 0.04 0.04 -0.04 -0.04 0.95 0.94 2j5tH1 GLY 147 H 0.02 -0.01 -0.09 -0.55 8.43 7.80 2j5tH1 GLY 147 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 2j5tH1 GLY 147 HA3 0.01 0.28 0.48 -0.51 4.01 4.28 2j5tH1 ASP 148 H 0.01 0.36 -0.32 -0.55 8.40 7.90 2j5tH1 ASP 148 HA 0.01 0.14 0.68 -0.75 4.63 4.71 2j5tH1 ASP 148 HB2 -0.00 -0.16 0.09 -0.04 2.71 2.60 2j5tH1 ASP 148 HB3 0.00 0.22 -0.05 -0.04 2.70 2.83 2j5tH1 ASN 149 H 0.01 0.20 0.12 -0.55 8.53 8.31 2j5tH1 ASN 149 HA -0.00 0.13 0.47 -0.75 4.76 4.60 2j5tH1 ASN 149 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 2j5tH1 ASN 149 HB3 0.00 0.14 -0.07 -0.04 2.79 2.81 2j5tH1 ASN 149 HD21 0.02 0.16 0.07 -0.04 7.03 7.24 2j5tH1 ASN 149 HD22 0.02 0.00 -0.59 -0.04 7.74 7.13 2j5tH1 ASP 150 H -0.01 0.00 -0.30 -0.55 8.40 7.54 2j5tH1 ASP 150 HA -0.03 0.19 0.51 -0.75 4.63 4.54 2j5tH1 ASP 150 HB2 -0.03 -0.08 -0.12 -0.04 2.71 2.44 2j5tH1 ASP 150 HB3 -0.05 0.15 -0.24 -0.04 2.70 2.51 2j5tH1 ASN 151 H -0.03 0.03 -0.18 -0.55 8.53 7.81 2j5tH1 ASN 151 HA -0.06 0.13 0.50 -0.75 4.76 4.57 2j5tH1 ASN 151 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 2j5tH1 ASN 151 HB3 -0.01 0.16 -0.05 -0.04 2.79 2.84 2j5tH1 ASN 151 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2j5tH1 ASN 151 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2j5tH1 LEU 152 H -0.01 0.33 -0.15 -0.55 8.37 7.99 2j5tH1 LEU 152 HA 0.01 0.11 0.28 -0.75 4.35 3.99 2j5tH1 LEU 152 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 2j5tH1 LEU 152 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2j5tH1 LEU 152 HG -0.01 0.07 -0.32 -0.04 1.64 1.33 2j5tH1 LEU 152 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2j5tH1 LEU 152 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 2j5tH1 SER 153 H -0.03 0.41 -0.41 -0.55 8.46 7.88 2j5tH1 SER 153 HA -0.03 0.02 0.27 -0.75 4.49 3.99 2j5tH1 SER 153 HB2 -0.04 -0.00 -0.06 -0.04 3.95 3.81 2j5tH1 SER 153 HB3 -0.03 0.07 0.10 -0.04 3.93 4.02 2j5tH1 ALA 154 H -0.05 0.29 -0.43 -0.55 8.40 7.66 2j5tH1 ALA 154 HA -0.07 0.07 0.42 -0.75 4.34 4.01 2j5tH1 ALA 154 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 2j5tH1 LEU 155 H -0.02 0.40 -0.16 -0.55 8.37 8.05 2j5tH1 LEU 155 HA 0.07 0.08 0.41 -0.75 4.35 4.15 2j5tH1 LEU 155 HB2 0.04 0.04 0.09 -0.04 1.64 1.78 2j5tH1 LEU 155 HB3 0.12 -0.02 -0.07 -0.04 1.64 1.63 2j5tH1 LEU 155 HG 0.02 0.09 -0.07 -0.04 1.64 1.63 2j5tH1 LEU 155 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 2j5tH1 LEU 155 HD23 0.13 0.04 -0.27 -0.04 0.89 0.75 2j5tH1 ALA 156 H -0.00 0.73 -0.06 -0.55 8.40 8.52 2j5tH1 ALA 156 HA -0.02 -0.00 0.31 -0.75 4.34 3.87 2j5tH1 ALA 156 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2j5tH1 ALA 157 H -0.02 0.56 -0.35 -0.55 8.40 8.04 2j5tH1 ALA 157 HA -0.02 -0.01 0.31 -0.75 4.34 3.87 2j5tH1 ALA 157 HB3 -0.03 0.05 0.01 -0.04 1.41 1.39 2j5tH1 ILE 158 H 0.03 0.36 -0.31 -0.55 8.25 7.78 2j5tH1 ILE 158 HA 0.07 0.10 0.49 -0.75 4.18 4.09 2j5tH1 ILE 158 HB 0.18 0.09 0.18 -0.04 1.89 2.30 2j5tH1 ILE 158 HG12 0.07 0.03 0.01 -0.04 1.49 1.56 2j5tH1 ILE 158 HG13 0.01 0.14 0.04 -0.04 1.21 1.35 2j5tH1 ILE 158 HG23 0.31 -0.01 -0.17 -0.04 0.93 1.02 2j5tH1 ILE 158 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 2j5tH1 LEU 159 H 0.06 0.60 -0.00 -0.55 8.37 8.48 2j5tH1 LEU 159 HA -0.13 -0.04 0.33 -0.75 4.35 3.75 2j5tH1 LEU 159 HB2 -0.06 0.11 0.07 -0.04 1.64 1.72 2j5tH1 LEU 159 HB3 -0.16 -0.05 -0.13 -0.04 1.64 1.27 2j5tH1 LEU 159 HG -0.04 0.08 -0.08 -0.04 1.64 1.56 2j5tH1 LEU 159 HD13 -0.08 -0.04 -0.17 -0.04 0.93 0.60 2j5tH1 LEU 159 HD23 -0.82 -0.04 -0.04 -0.04 0.89 -0.05 2j5tH1 ALA 160 H -0.01 0.50 -0.39 -0.55 8.40 7.95 2j5tH1 ALA 160 HA -0.04 0.04 0.37 -0.75 4.34 3.96 2j5tH1 ALA 160 HB3 -0.03 -0.04 -0.07 -0.04 1.41 1.23 2j5tH1 GLY 161 H 0.02 0.39 -0.40 -0.55 8.43 7.89 2j5tH1 GLY 161 HA2 0.03 0.05 0.30 -0.51 4.01 3.87 2j5tH1 GLY 161 HA3 0.01 -0.02 0.50 -0.51 4.01 4.00 2j5tH1 ALA 162 H 0.01 0.52 0.07 -0.55 8.40 8.46 2j5tH1 ALA 162 HA -0.00 0.04 0.22 -0.75 4.34 3.85 2j5tH1 ALA 162 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 2j5tH1 ASP 163 H -0.00 0.37 0.41 -0.55 8.40 8.63 2j5tH1 ASP 163 HA -0.00 0.13 0.72 -0.75 4.63 4.73 2j5tH1 ASP 163 HB2 -0.00 -0.01 0.23 -0.04 2.71 2.90 2j5tH1 ASP 163 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.75 2j5tH1 LYS 164 H -0.02 0.34 0.28 -0.55 8.42 8.48 2j5tH1 LYS 164 HA -0.03 0.36 0.88 -0.75 4.32 4.77 2j5tH1 LYS 164 HB2 -0.03 -0.12 -0.06 -0.04 1.87 1.61 2j5tH1 LYS 164 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.71 2j5tH1 LYS 164 HG2 -0.03 0.17 -0.27 -0.04 1.46 1.28 2j5tH1 LYS 164 HG3 -0.03 -0.08 -0.28 -0.04 1.46 1.03 2j5tH1 LYS 164 HD2 -0.04 -0.09 -0.21 -0.04 1.69 1.30 2j5tH1 LYS 164 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.45 2j5tH1 LYS 164 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.83 2j5tH1 LYS 164 HE3 -0.04 0.25 0.01 -0.04 2.99 3.17 2j5tH1 LEU 165 H -0.04 0.70 0.33 -0.55 8.37 8.82 2j5tH1 LEU 165 HA -0.03 0.15 0.92 -0.75 4.35 4.63 2j5tH1 LEU 165 HB2 -0.04 0.07 -0.09 -0.04 1.64 1.53 2j5tH1 LEU 165 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 2j5tH1 LEU 165 HG -0.05 -0.08 -0.46 -0.04 1.64 1.01 2j5tH1 LEU 165 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.70 2j5tH1 LEU 165 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.53 2j5tH1 LEU 166 H -0.03 0.87 0.35 -0.55 8.37 9.01 2j5tH1 LEU 166 HA -0.01 0.17 1.00 -0.75 4.35 4.75 2j5tH1 LEU 166 HB2 -0.02 0.06 -0.07 -0.04 1.64 1.57 2j5tH1 LEU 166 HB3 -0.01 0.02 0.19 -0.04 1.64 1.80 2j5tH1 LEU 166 HG 0.00 -0.11 -0.25 -0.04 1.64 1.23 2j5tH1 LEU 166 HD13 -0.00 0.03 -0.21 -0.04 0.93 0.71 2j5tH1 LEU 166 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 2j5tH1 LEU 167 H -0.01 0.93 0.35 -0.55 8.37 9.10 2j5tH1 LEU 167 HA -0.01 0.06 0.91 -0.75 4.35 4.56 2j5tH1 LEU 167 HB2 -0.02 0.09 0.30 -0.04 1.64 1.96 2j5tH1 LEU 167 HB3 -0.02 -0.14 0.05 -0.04 1.64 1.49 2j5tH1 LEU 167 HG -0.06 0.10 -0.15 -0.04 1.64 1.49 2j5tH1 LEU 167 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 2j5tH1 LEU 167 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 2j5tH1 LEU 168 H 0.02 0.63 0.30 -0.55 8.37 8.77 2j5tH1 LEU 168 HA 0.02 0.29 0.55 -0.75 4.35 4.46 2j5tH1 LEU 168 HB2 0.05 -0.02 0.25 -0.04 1.64 1.88 2j5tH1 LEU 168 HB3 0.04 -0.11 0.04 -0.04 1.64 1.56 2j5tH1 LEU 168 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 2j5tH1 LEU 168 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 2j5tH1 LEU 168 HD23 0.01 0.01 -0.33 -0.04 0.89 0.54 2j5tH1 THR 169 H 0.03 0.80 0.52 -0.55 8.28 9.08 2j5tH1 THR 169 HA 0.04 0.02 0.90 -0.75 4.39 4.59 2j5tH1 THR 169 HB 0.03 0.09 -0.18 -0.04 4.32 4.22 2j5tH1 THR 169 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.13 2j5tH1 ASP 170 H 0.04 0.12 0.12 -0.55 8.40 8.14 2j5tH1 ASP 170 HA 0.04 0.13 0.45 -0.75 4.63 4.50 2j5tH1 ASP 170 HB2 0.04 0.11 0.15 -0.04 2.71 2.97 2j5tH1 ASP 170 HB3 0.04 -0.10 0.03 -0.04 2.70 2.62 2j5tH1 GLN 171 H 0.05 0.17 -0.42 -0.55 8.47 7.72 2j5tH1 GLN 171 HA 0.07 0.20 0.51 -0.75 4.36 4.38 2j5tH1 GLN 171 HB2 0.13 0.03 0.10 -0.04 2.15 2.37 2j5tH1 GLN 171 HB3 0.07 0.09 -0.17 -0.04 2.02 1.96 2j5tH1 GLN 171 HG2 0.11 0.00 -0.24 -0.04 2.40 2.24 2j5tH1 GLN 171 HG3 0.19 -0.02 -0.10 -0.04 2.39 2.43 2j5tH1 GLN 171 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 2j5tH1 GLN 171 HE22 0.06 -0.12 -0.07 -0.04 7.69 7.51 2j5tH1 LYS 172 H 0.12 0.18 0.07 -0.55 8.42 8.24 2j5tH1 LYS 172 HA 0.04 0.01 0.42 -0.75 4.32 4.03 2j5tH1 LYS 172 HB2 0.18 -0.08 0.08 -0.04 1.87 2.01 2j5tH1 LYS 172 HB3 -0.03 0.14 -0.14 -0.04 1.79 1.72 2j5tH1 LYS 172 HG2 0.04 0.06 -0.00 -0.04 1.46 1.52 2j5tH1 LYS 172 HG3 0.02 0.08 0.10 -0.04 1.46 1.62 2j5tH1 LYS 172 HD2 0.10 -0.05 0.05 -0.04 1.69 1.75 2j5tH1 LYS 172 HD3 0.06 0.06 0.02 -0.04 1.68 1.77 2j5tH1 LYS 172 HE2 0.05 -0.15 0.00 -0.04 2.99 2.84 2j5tH1 LYS 172 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 2j5tH1 GLY 173 H 0.11 -0.09 -0.41 -0.55 8.43 7.50 2j5tH1 GLY 173 HA2 0.07 -0.13 0.08 -0.51 4.01 3.51 2j5tH1 GLY 173 HA3 0.02 0.32 0.63 -0.51 4.01 4.47 2j5tH1 LEU 174 H 0.12 -0.01 0.00 -0.55 8.37 7.93 2j5tH1 LEU 174 HA 0.13 -0.11 0.36 -0.75 4.35 3.98 2j5tH1 LEU 174 HB2 0.14 -0.08 -0.15 -0.04 1.64 1.51 2j5tH1 LEU 174 HB3 0.04 0.24 -0.05 -0.04 1.64 1.84 2j5tH1 LEU 174 HG 0.20 -0.00 -0.11 -0.04 1.64 1.69 2j5tH1 LEU 174 HD13 0.02 0.03 -0.15 -0.04 0.93 0.78 2j5tH1 LEU 174 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.85 2j5tH1 TYR 175 H 0.30 0.03 0.00 -0.55 8.29 8.07 2j5tH1 TYR 175 HA 0.01 0.24 0.61 -0.75 4.56 4.66 2j5tH1 TYR 175 HB2 0.01 -0.07 0.06 -0.04 3.06 3.02 2j5tH1 TYR 175 HB3 0.01 0.17 0.13 -0.04 2.98 3.24 2j5tH1 TYR 175 HD2 0.01 0.03 -0.16 -0.04 7.15 6.99 2j5tH1 TYR 175 HE2 0.01 -0.10 -0.10 -0.04 6.85 6.62 2j5tH1 GLU 186 HA 0.14 -0.13 0.22 -0.75 4.29 3.76 2j5tH1 GLU 186 HB2 0.03 0.02 -0.00 -0.04 2.09 2.09 2j5tH1 GLU 186 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 2j5tH1 GLU 186 HG2 0.05 -0.03 0.07 -0.04 2.34 2.38 2j5tH1 GLU 186 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 2j5tH1 LEU 187 H -0.03 0.03 -0.02 -0.55 8.37 7.81 2j5tH1 LEU 187 HA -0.76 -0.01 0.18 -0.75 4.35 3.01 2j5tH1 LEU 187 HB2 -0.42 -0.11 -0.03 -0.04 1.64 1.04 2j5tH1 LEU 187 HB3 -0.16 -0.02 -0.01 -0.04 1.64 1.41 2j5tH1 LEU 187 HG -0.24 0.21 -0.56 -0.04 1.64 1.00 2j5tH1 LEU 187 HD13 -0.57 -0.01 -0.39 -0.04 0.93 -0.08 2j5tH1 LEU 187 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 2j5tH1 ILE 188 H -0.25 0.34 0.20 -0.55 8.25 7.99 2j5tH1 ILE 188 HA -0.09 -0.00 0.44 -0.75 4.18 3.78 2j5tH1 ILE 188 HB -0.12 0.13 0.21 -0.04 1.89 2.07 2j5tH1 ILE 188 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.39 2j5tH1 ILE 188 HG13 -0.06 0.14 0.10 -0.04 1.21 1.35 2j5tH1 ILE 188 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.54 2j5tH1 ILE 188 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 2j5tH1 LYS 189 H -0.07 0.11 0.24 -0.55 8.42 8.15 2j5tH1 LYS 189 HA -0.07 0.30 0.53 -0.75 4.32 4.32 2j5tH1 LYS 189 HB2 -0.03 -0.02 0.19 -0.04 1.87 1.96 2j5tH1 LYS 189 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2j5tH1 LYS 189 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 2j5tH1 LYS 189 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.40 2j5tH1 LYS 189 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 2j5tH1 LYS 189 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.63 2j5tH1 LYS 189 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2j5tH1 LYS 189 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2j5tH1 ASP 190 H -0.04 0.12 0.07 -0.55 8.40 8.00 2j5tH1 ASP 190 HA 0.01 0.31 0.98 -0.75 4.63 5.17 2j5tH1 ASP 190 HB2 0.07 -0.07 0.04 -0.04 2.71 2.71 2j5tH1 ASP 190 HB3 0.28 0.04 -0.01 -0.04 2.70 2.97 2j5tH1 VAL 191 H -0.03 0.76 0.35 -0.55 8.24 8.77 2j5tH1 VAL 191 HA -0.01 0.13 0.75 -0.75 4.13 4.25 2j5tH1 VAL 191 HB -0.62 -0.05 0.03 -0.04 2.12 1.45 2j5tH1 VAL 191 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 2j5tH1 VAL 191 HG23 -0.50 -0.00 -0.24 -0.04 0.95 0.17 2j5tH1 TYR 192 H 0.17 0.25 0.04 -0.55 8.29 8.20 2j5tH1 TYR 192 HA 0.04 0.15 0.89 -0.75 4.56 4.88 2j5tH1 TYR 192 HB2 -0.08 -0.02 0.18 -0.04 3.06 3.09 2j5tH1 TYR 192 HB3 -0.04 0.02 0.08 -0.04 2.98 2.99 2j5tH1 TYR 192 HD2 -0.17 -0.08 -0.27 -0.04 7.15 6.59 2j5tH1 TYR 192 HE2 -0.55 -0.00 -0.05 -0.04 6.85 6.21 2j5tH1 GLY 193 H 0.10 0.20 -0.08 -0.55 8.43 8.10 2j5tH1 GLY 193 HA2 0.08 -0.02 0.35 -0.51 4.01 3.92 2j5tH1 GLY 193 HA3 0.08 0.12 0.38 -0.51 4.01 4.09 2j5tH1 ILE 194 H 0.08 0.10 0.10 -0.55 8.25 7.98 2j5tH1 ILE 194 HA 0.11 0.09 0.59 -0.75 4.18 4.22 2j5tH1 ILE 194 HB 0.04 0.01 0.10 -0.04 1.89 2.00 2j5tH1 ILE 194 HG12 0.02 0.08 0.05 -0.04 1.49 1.60 2j5tH1 ILE 194 HG13 0.21 0.01 -0.02 -0.04 1.21 1.37 2j5tH1 ILE 194 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.88 2j5tH1 ILE 194 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.78 2j5tH1 ASP 195 H 0.05 0.14 0.04 -0.55 8.40 8.08 2j5tH1 ASP 195 HA 0.03 0.24 0.64 -0.75 4.63 4.79 2j5tH1 ASP 195 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 2j5tH1 ASP 195 HB3 0.03 0.13 -0.16 -0.04 2.70 2.66 2j5tH1 MET 214 HA 0.02 -0.02 0.18 -0.75 4.52 3.94 2j5tH1 MET 214 HB2 0.04 -0.00 0.06 -0.04 2.15 2.20 2j5tH1 MET 214 HB3 0.04 0.06 -0.05 -0.04 2.03 2.04 2j5tH1 MET 214 HG2 0.07 0.02 0.01 -0.04 2.63 2.69 2j5tH1 MET 214 HG3 0.07 0.05 0.01 -0.04 2.56 2.65 2j5tH1 MET 214 HE3 0.06 -0.00 0.01 -0.04 2.10 2.13 2j5tH1 SER 215 H 0.01 0.21 0.13 -0.55 8.46 8.26 2j5tH1 SER 215 HA 0.01 0.18 0.62 -0.75 4.49 4.54 2j5tH1 SER 215 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2j5tH1 SER 215 HB3 0.00 -0.08 0.13 -0.04 3.93 3.95 2j5tH1 THR 216 H -0.01 0.14 0.04 -0.55 8.28 7.91 2j5tH1 THR 216 HA -0.03 0.17 0.44 -0.75 4.39 4.22 2j5tH1 THR 216 HB -0.03 -0.08 0.01 -0.04 4.32 4.18 2j5tH1 THR 216 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 2j5tH1 LYS 217 H -0.03 0.11 -0.36 -0.55 8.42 7.58 2j5tH1 LYS 217 HA -0.10 0.03 0.35 -0.75 4.32 3.85 2j5tH1 LYS 217 HB2 -0.03 0.07 -0.00 -0.04 1.87 1.87 2j5tH1 LYS 217 HB3 -0.09 0.11 -0.06 -0.04 1.79 1.72 2j5tH1 LYS 217 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.41 2j5tH1 LYS 217 HG3 -0.02 -0.16 -0.02 -0.04 1.46 1.21 2j5tH1 LYS 217 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 2j5tH1 LYS 217 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 2j5tH1 LYS 217 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 2j5tH1 LYS 217 HE3 0.01 0.11 -0.11 -0.04 2.99 2.97 2j5tH1 LEU 218 H -0.06 0.30 -0.43 -0.55 8.37 7.63 2j5tH1 LEU 218 HA -0.23 0.10 0.51 -0.75 4.35 3.98 2j5tH1 LEU 218 HB2 -0.02 0.17 0.35 -0.04 1.64 2.10 2j5tH1 LEU 218 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 2j5tH1 LEU 218 HG 0.03 0.19 -0.01 -0.04 1.64 1.80 2j5tH1 LEU 218 HD13 0.06 -0.02 15.91 -0.04 0.93 16.84 2j5tH1 LEU 218 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 2j5tH1 GLN 219 H -0.07 0.24 -0.14 -0.55 8.47 7.95 2j5tH1 GLN 219 HA -0.08 0.09 0.50 -0.75 4.36 4.13 2j5tH1 GLN 219 HB2 -0.06 -0.03 0.18 -0.04 2.15 2.20 2j5tH1 GLN 219 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.95 2j5tH1 GLN 219 HG2 -0.03 0.05 0.02 -0.04 2.40 2.39 2j5tH1 GLN 219 HG3 -0.03 0.06 0.05 -0.04 2.39 2.43 2j5tH1 GLN 219 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 2j5tH1 GLN 219 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 2j5tH1 ALA 220 H -0.10 0.61 -0.05 -0.55 8.40 8.31 2j5tH1 ALA 220 HA -0.13 0.01 0.33 -0.75 4.34 3.80 2j5tH1 ALA 220 HB3 -0.11 -0.03 -0.17 -0.04 1.41 1.06 2j5tH1 ALA 221 H -0.25 0.44 -0.42 -0.55 8.40 7.62 2j5tH1 ALA 221 HA -0.26 0.04 0.37 -0.75 4.34 3.73 2j5tH1 ALA 221 HB3 -0.72 0.03 0.06 -0.04 1.41 0.73 2j5tH1 ASP 222 H -0.17 0.55 -0.14 -0.55 8.40 8.09 2j5tH1 ASP 222 HA -0.06 -0.06 0.42 -0.75 4.63 4.18 2j5tH1 ASP 222 HB2 -0.07 0.12 0.23 -0.04 2.71 2.95 2j5tH1 ASP 222 HB3 -0.09 0.05 0.19 -0.04 2.70 2.81 2j5tH1 VAL 223 H -0.20 0.69 -0.09 -0.55 8.24 8.08 2j5tH1 VAL 223 HA -0.58 0.02 0.40 -0.75 4.13 3.21 2j5tH1 VAL 223 HB -0.30 0.04 0.12 -0.04 2.12 1.95 2j5tH1 VAL 223 HG13 -0.82 0.00 -0.22 -0.04 0.97 -0.11 2j5tH1 VAL 223 HG23 -0.34 0.00 -0.03 -0.04 0.95 0.54 2j5tH1 ALA 224 H -0.21 0.66 0.01 -0.55 8.40 8.32 2j5tH1 ALA 224 HA -0.14 0.04 0.32 -0.75 4.34 3.80 2j5tH1 ALA 224 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.28 2j5tH1 CYS 225 H -0.11 0.61 -0.21 -0.55 8.50 8.25 2j5tH1 CYS 225 HA -0.03 0.12 0.42 -0.75 4.58 4.33 2j5tH1 CYS 225 HB2 -0.03 0.03 0.13 -0.04 2.97 3.06 2j5tH1 CYS 225 HB3 0.00 -0.04 -0.02 -0.04 2.97 2.87 2j5tH1 ARG 226 H -0.07 0.55 -0.05 -0.55 8.46 8.33 2j5tH1 ARG 226 HA 0.02 -0.01 0.55 -0.75 4.34 4.14 2j5tH1 ARG 226 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 2j5tH1 ARG 226 HB3 0.13 -0.08 0.11 -0.04 1.80 1.92 2j5tH1 ARG 226 HG2 0.04 -0.07 0.09 -0.04 1.67 1.69 2j5tH1 ARG 226 HG3 -0.00 0.14 0.16 -0.04 1.67 1.93 2j5tH1 ARG 226 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.13 2j5tH1 ARG 226 HD3 0.09 0.01 -0.02 -0.04 3.22 3.26 2j5tH1 ALA 227 H -0.07 0.50 -0.19 -0.55 8.40 8.10 2j5tH1 ALA 227 HA 0.08 0.05 0.52 -0.75 4.34 4.23 2j5tH1 ALA 227 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2j5tH1 GLY 228 H 0.00 0.27 -0.79 -0.55 8.43 7.37 2j5tH1 GLY 228 HA2 0.00 -0.07 0.34 -0.51 4.01 3.77 2j5tH1 GLY 228 HA3 0.01 0.04 0.48 -0.51 4.01 4.03 2j5tH1 ILE 229 H -0.03 0.41 0.05 -0.55 8.25 8.13 2j5tH1 ILE 229 HA -0.02 0.28 0.89 -0.75 4.18 4.59 2j5tH1 ILE 229 HB -0.04 -0.13 -0.11 -0.04 1.89 1.57 2j5tH1 ILE 229 HG12 -0.00 0.32 -0.18 -0.04 1.49 1.59 2j5tH1 ILE 229 HG13 -0.01 0.01 -0.62 -0.04 1.21 0.55 2j5tH1 ILE 229 HG23 -0.03 0.01 -0.48 -0.04 0.93 0.39 2j5tH1 ILE 229 HD13 -0.01 -0.07 -0.24 -0.04 0.88 0.52 2j5tH1 ASP 230 H -0.03 0.39 0.17 -0.55 8.40 8.37 2j5tH1 ASP 230 HA -0.05 0.08 0.63 -0.75 4.63 4.54 2j5tH1 ASP 230 HB2 -0.06 0.17 0.25 -0.04 2.71 3.03 2j5tH1 ASP 230 HB3 -0.08 -0.04 -0.03 -0.04 2.70 2.51 2j5tH1 THR 231 H -0.00 0.47 0.31 -0.55 8.28 8.51 2j5tH1 THR 231 HA -0.03 0.24 1.13 -0.75 4.39 4.98 2j5tH1 THR 231 HB -0.08 0.00 -0.09 -0.04 4.32 4.12 2j5tH1 THR 231 HG23 -0.09 0.02 0.08 -0.04 1.22 1.19 2j5tH1 ILE 232 H -0.01 0.69 0.47 -0.55 8.25 8.85 2j5tH1 ILE 232 HA 0.10 0.29 1.05 -0.75 4.18 4.87 2j5tH1 ILE 232 HB -0.00 -0.09 0.06 -0.04 1.89 1.83 2j5tH1 ILE 232 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.31 2j5tH1 ILE 232 HG13 -0.02 0.03 -0.24 -0.04 1.21 0.95 2j5tH1 ILE 232 HG23 0.01 -0.01 -0.30 -0.04 0.93 0.58 2j5tH1 ILE 232 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 2j5tH1 ILE 233 H 0.14 0.73 0.36 -0.55 8.25 8.92 2j5tH1 ILE 233 HA 0.04 0.21 1.02 -0.75 4.18 4.70 2j5tH1 ILE 233 HB 0.19 0.04 0.17 -0.04 1.89 2.25 2j5tH1 ILE 233 HG12 -0.00 -0.00 0.00 -0.04 1.49 1.45 2j5tH1 ILE 233 HG13 0.09 0.05 -0.24 -0.04 1.21 1.07 2j5tH1 ILE 233 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.88 2j5tH1 ILE 233 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 2j5tH1 ALA 234 H 0.03 0.40 0.19 -0.55 8.40 8.48 2j5tH1 ALA 234 HA 0.02 0.45 0.81 -0.75 4.34 4.86 2j5tH1 ALA 234 HB3 0.01 0.01 -0.23 -0.04 1.41 1.16 2j5tH1 ALA 235 H 0.02 0.25 0.12 -0.55 8.40 8.24 2j5tH1 ALA 235 HA 0.03 0.28 0.69 -0.75 4.34 4.58 2j5tH1 ALA 235 HB3 0.03 -0.03 -0.15 -0.04 1.41 1.21 2j5tH1 GLY 236 H 0.03 0.34 0.23 -0.55 8.43 8.48 2j5tH1 GLY 236 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 2j5tH1 GLY 236 HA3 0.03 -0.04 0.25 -0.51 4.01 3.74 2j5tH1 SER 237 H -0.01 0.01 -0.23 -0.55 8.46 7.69 2j5tH1 SER 237 HA -0.13 0.09 0.31 -0.75 4.49 4.00 2j5tH1 SER 237 HB2 -0.11 0.03 0.02 -0.04 3.95 3.85 2j5tH1 SER 237 HB3 -0.06 -0.05 0.04 -0.04 3.93 3.82 2j5tH1 LYS 238 H -0.01 0.17 -0.50 -0.55 8.42 7.53 2j5tH1 LYS 238 HA -0.02 0.02 0.35 -0.75 4.32 3.92 2j5tH1 LYS 238 HB2 -0.00 -0.14 0.11 -0.04 1.87 1.80 2j5tH1 LYS 238 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 2j5tH1 LYS 238 HG2 -0.01 0.19 -0.10 -0.04 1.46 1.50 2j5tH1 LYS 238 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 2j5tH1 LYS 238 HD2 0.00 -0.06 0.08 -0.04 1.69 1.67 2j5tH1 LYS 238 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2j5tH1 LYS 238 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 2j5tH1 LYS 238 HE3 -0.00 0.09 0.07 -0.04 2.99 3.10 2j5tH1 PRO 239 HA -0.03 0.03 0.52 -0.51 4.44 4.45 2j5tH1 PRO 239 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2j5tH1 PRO 239 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2j5tH1 PRO 239 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2j5tH1 PRO 239 HG3 -0.03 0.07 0.13 -0.04 2.03 2.15 2j5tH1 PRO 239 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2j5tH1 PRO 239 HD3 -0.03 0.17 0.25 -0.04 3.65 4.00 2j5tH1 GLY 240 H -0.02 0.16 0.17 -0.55 8.43 8.19 2j5tH1 GLY 240 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2j5tH1 GLY 240 HA3 -0.01 0.13 0.28 -0.51 4.01 3.89 2j5tH1 VAL 241 H -0.01 0.34 -0.39 -0.55 8.24 7.63 2j5tH1 VAL 241 HA -0.01 0.10 -0.02 -0.75 4.13 3.45 2j5tH1 VAL 241 HB -0.01 0.23 -0.06 -0.04 2.12 2.24 2j5tH1 VAL 241 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 2j5tH1 VAL 241 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 2j5tH1 ILE 242 H -0.01 0.08 -0.21 -0.55 8.25 7.56 2j5tH1 ILE 242 HA -0.02 0.09 0.32 -0.75 4.18 3.81 2j5tH1 ILE 242 HB -0.01 0.00 -0.02 -0.04 1.89 1.82 2j5tH1 ILE 242 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 2j5tH1 ILE 242 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 2j5tH1 ILE 242 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 2j5tH1 ILE 242 HD13 0.03 0.02 -0.06 -0.04 0.88 0.82 2j5tH1 GLY 243 H -0.02 0.09 -0.13 -0.55 8.43 7.82 2j5tH1 GLY 243 HA2 -0.05 0.09 0.45 -0.51 4.01 3.99 2j5tH1 GLY 243 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 2j5tH1 ASP 244 H -0.02 0.50 -0.22 -0.55 8.40 8.12 2j5tH1 ASP 244 HA -0.02 0.03 0.39 -0.75 4.63 4.27 2j5tH1 ASP 244 HB2 -0.02 0.05 -0.09 -0.04 2.71 2.62 2j5tH1 ASP 244 HB3 -0.01 0.07 -0.10 -0.04 2.70 2.61 2j5tH1 VAL 245 H -0.03 0.36 -0.31 -0.55 8.24 7.70 2j5tH1 VAL 245 HA -0.03 0.10 0.50 -0.75 4.13 3.95 2j5tH1 VAL 245 HB -0.03 0.06 0.08 -0.04 2.12 2.19 2j5tH1 VAL 245 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 2j5tH1 VAL 245 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2j5tH1 MET 246 H -0.06 0.48 -0.10 -0.55 8.47 8.25 2j5tH1 MET 246 HA -0.09 0.00 0.35 -0.75 4.52 4.03 2j5tH1 MET 246 HB2 -0.15 -0.00 0.11 -0.04 2.15 2.07 2j5tH1 MET 246 HB3 -0.12 0.11 0.14 -0.04 2.03 2.13 2j5tH1 MET 246 HG2 -0.56 -0.02 -0.04 -0.04 2.63 1.97 2j5tH1 MET 246 HG3 -0.22 0.06 -0.14 -0.04 2.56 2.22 2j5tH1 MET 246 HE3 -0.26 -0.01 -0.12 -0.04 2.10 1.67 2j5tH1 GLU 247 H -0.04 0.45 -0.25 -0.55 8.60 8.21 2j5tH1 GLU 247 HA -0.02 0.06 0.30 -0.75 4.29 3.89 2j5tH1 GLU 247 HB2 -0.02 -0.00 0.03 -0.04 2.09 2.06 2j5tH1 GLU 247 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2j5tH1 GLU 247 HG2 -0.02 0.25 0.06 -0.04 2.34 2.59 2j5tH1 GLU 247 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 2j5tH1 GLY 248 H -0.03 0.32 -0.75 -0.55 8.43 7.43 2j5tH1 GLY 248 HA2 -0.03 0.02 0.21 -0.51 4.01 3.69 2j5tH1 GLY 248 HA3 -0.02 0.04 0.49 -0.51 4.01 4.01 2j5tH1 ILE 249 H -0.02 0.43 -0.11 -0.55 8.25 8.00 2j5tH1 ILE 249 HA -0.01 0.01 0.56 -0.75 4.18 3.99 2j5tH1 ILE 249 HB -0.01 0.01 0.06 -0.04 1.89 1.91 2j5tH1 ILE 249 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 2j5tH1 ILE 249 HG13 -0.01 0.04 -0.16 -0.04 1.21 1.04 2j5tH1 ILE 249 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 2j5tH1 ILE 249 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.78 2j5tH1 SER 250 H -0.01 0.09 0.13 -0.55 8.46 8.12 2j5tH1 SER 250 HA -0.02 -0.01 0.30 -0.75 4.49 4.01 2j5tH1 SER 250 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 2j5tH1 SER 250 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.94 2j5tH1 VAL 251 H -0.02 -0.10 0.16 -0.55 8.24 7.72 2j5tH1 VAL 251 HA -0.01 0.11 0.69 -0.75 4.13 4.17 2j5tH1 VAL 251 HB -0.01 0.28 -0.34 -0.04 2.12 2.00 2j5tH1 VAL 251 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.63 2j5tH1 VAL 251 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 2j5tH1 GLY 252 H -0.02 -0.05 0.03 -0.55 8.43 7.84 2j5tH1 GLY 252 HA2 -0.03 0.06 0.50 -0.51 4.01 4.03 2j5tH1 GLY 252 HA3 -0.01 0.21 0.65 -0.51 4.01 4.36 2j5tH1 THR 253 H 0.01 0.58 0.41 -0.55 8.28 8.72 2j5tH1 THR 253 HA -0.10 0.36 1.02 -0.75 4.39 4.93 2j5tH1 THR 253 HB 0.08 -0.25 0.16 -0.04 4.32 4.28 2j5tH1 THR 253 HG23 -0.48 -0.03 -0.31 -0.04 1.22 0.36 2j5tH1 LEU 254 H -0.08 0.71 0.20 -0.55 8.37 8.65 2j5tH1 LEU 254 HA 0.00 0.13 0.97 -0.75 4.35 4.69 2j5tH1 LEU 254 HB2 -0.08 -0.05 0.02 -0.04 1.64 1.49 2j5tH1 LEU 254 HB3 -0.09 0.06 0.24 -0.04 1.64 1.80 2j5tH1 LEU 254 HG -0.57 -0.06 -0.28 -0.04 1.64 0.69 2j5tH1 LEU 254 HD13 -0.14 0.03 -0.13 -0.04 0.93 0.65 2j5tH1 LEU 254 HD23 -0.21 0.00 -0.06 -0.04 0.89 0.58 2j5tH1 PHE 255 H 0.27 0.72 0.34 -0.55 8.34 9.12 2j5tH1 PHE 255 HA 0.01 0.09 0.89 -0.75 4.62 4.86 2j5tH1 PHE 255 HB2 -0.06 0.07 0.23 -0.04 3.15 3.35 2j5tH1 PHE 255 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.95 2j5tH1 PHE 255 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 2j5tH1 PHE 255 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.17 2j5tH1 PHE 255 HZ -0.00 -0.07 -0.15 -0.04 7.32 7.06 2j5tH1 HIS 256 H 0.07 0.63 0.33 -0.55 8.41 8.90 2j5tH1 HIS 256 HA -0.16 0.01 0.48 -0.75 4.63 4.20 2j5tH1 HIS 256 HB2 -0.84 -0.08 0.27 -0.04 3.26 2.57 2j5tH1 HIS 256 HB3 -0.58 0.09 0.06 -0.04 3.20 2.73 2j5tH1 HIS 256 HD2 -0.21 0.20 0.09 -0.04 6.97 7.01 2j5tH1 HIS 256 HE1 0.06 -0.00 -0.02 -0.04 7.75 7.75 2j5tH1 ALA 257 H -0.07 0.06 0.11 -0.55 8.40 7.96 2j5tH1 ALA 257 HA -0.02 0.06 0.40 -0.75 4.34 4.03 2j5tH1 ALA 257 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.15 2j5tH1 GLN 258 H 0.00 0.43 0.20 -0.55 8.47 8.55 2j5tH1 GLN 258 HA 0.02 -0.01 0.38 -0.75 4.36 3.99 2j5tH1 GLN 258 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 2j5tH1 GLN 258 HB3 0.02 0.03 -0.07 -0.04 2.02 1.95 2j5tH1 GLN 258 HG2 0.03 0.00 -0.25 -0.04 2.40 2.14 2j5tH1 GLN 258 HG3 0.03 -0.10 0.01 -0.04 2.39 2.29 2j5tH1 GLN 258 HE21 0.04 -0.12 0.08 -0.04 6.97 6.93 2j5tH1 GLN 258 HE22 0.03 0.40 0.21 -0.04 7.69 8.29 2j5tH1 ALA 259 H 0.04 0.06 0.09 -0.55 8.40 8.04 2j5tH1 ALA 259 HA 0.04 0.06 0.33 -0.75 4.34 4.01 2j5tH1 ALA 259 HB3 0.04 -0.03 0.11 -0.04 1.41 1.49 2j5tH1 THR 260 H 0.03 0.05 -0.07 -0.55 8.28 7.74 2j5tH1 THR 260 HA 0.02 0.22 0.84 -0.75 4.39 4.72 2j5tH1 THR 260 HB 0.02 0.03 0.07 -0.04 4.32 4.40 2j5tH1 THR 260 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2j5tH1 PRO 261 HA 0.03 0.06 0.47 -0.51 4.44 4.49 2j5tH1 PRO 261 HB2 0.03 0.11 -0.16 -0.04 2.28 2.23 2j5tH1 PRO 261 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 2j5tH1 PRO 261 HG2 0.03 -0.08 -0.02 -0.04 2.03 1.92 2j5tH1 PRO 261 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 2j5tH1 PRO 261 HD2 0.02 -0.03 0.19 -0.04 3.68 3.82 2j5tH1 PRO 261 HD3 0.02 0.38 0.09 -0.04 3.65 4.10 2j5tH1 LEU 262 H 0.05 0.72 0.30 -0.55 8.37 8.90 2j5tH1 LEU 262 HA 0.02 -0.03 0.51 -0.75 4.35 4.10 2j5tH1 LEU 262 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 2j5tH1 LEU 262 HB3 0.11 0.05 -0.02 -0.04 1.64 1.74 2j5tH1 LEU 262 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 2j5tH1 LEU 262 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 2j5tH1 LEU 262 HD23 -0.00 0.04 -0.29 -0.04 0.89 0.60 2j5tH1 GLU 263 H 0.01 0.08 0.14 -0.55 8.60 8.29 2j5tH1 GLU 263 HA 0.03 0.03 0.31 -0.75 4.29 3.90 2j5tH1 GLU 263 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 2j5tH1 GLU 263 HB3 0.02 -0.13 -0.04 -0.04 1.99 1.80 2j5tH1 GLU 263 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2j5tH1 GLU 263 HG3 0.01 0.05 0.12 -0.04 2.34 2.49 2j5tH1 ASN 264 H 0.04 0.15 0.16 -0.55 8.53 8.33 2j5tH1 ASN 264 HA 0.07 0.16 0.53 -0.75 4.76 4.77 2j5tH1 ASN 264 HB2 0.05 0.12 0.16 -0.04 2.88 3.17 2j5tH1 ASN 264 HB3 0.05 -0.12 0.14 -0.04 2.79 2.82 2j5tH1 ASN 264 HD21 0.08 0.03 -0.04 -0.04 7.03 7.05 2j5tH1 ASN 264 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.67 2j5tH1 ARG 265 H 0.05 0.08 -0.06 -0.55 8.46 7.98 2j5tH1 ARG 265 HA 0.08 0.02 0.39 -0.75 4.34 4.09 2j5tH1 ARG 265 HB2 0.04 -0.02 0.09 -0.04 1.90 1.98 2j5tH1 ARG 265 HB3 0.04 0.02 -0.05 -0.04 1.80 1.78 2j5tH1 ARG 265 HG2 0.07 -0.02 0.05 -0.04 1.67 1.73 2j5tH1 ARG 265 HG3 0.04 -0.03 0.01 -0.04 1.67 1.66 2j5tH1 ARG 265 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 2j5tH1 ARG 265 HD3 0.08 0.08 -0.33 -0.04 3.22 3.00 2j5tH1 LYS 266 H 0.02 0.40 -0.68 -0.55 8.42 7.61 2j5tH1 LYS 266 HA 0.07 0.10 0.89 -0.75 4.32 4.63 2j5tH1 LYS 266 HB2 -0.22 -0.07 0.10 -0.04 1.87 1.65 2j5tH1 LYS 266 HB3 -0.01 0.06 -0.09 -0.04 1.79 1.70 2j5tH1 LYS 266 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.30 2j5tH1 LYS 266 HG3 -0.18 -0.02 -0.15 -0.04 1.46 1.07 2j5tH1 LYS 266 HD2 -0.12 0.02 -0.08 -0.04 1.69 1.47 2j5tH1 LYS 266 HD3 -0.04 0.02 0.06 -0.04 1.68 1.69 2j5tH1 LYS 266 HE2 -0.05 -0.15 0.04 -0.04 2.99 2.79 2j5tH1 LYS 266 HE3 -0.12 -0.02 0.04 -0.04 2.99 2.85 2j5tH1 ARG 267 H 0.02 0.62 0.10 -0.55 8.46 8.64 2j5tH1 ARG 267 HA -0.09 0.09 0.48 -0.75 4.34 4.07 2j5tH1 ARG 267 HB2 0.10 0.08 0.17 -0.04 1.90 2.20 2j5tH1 ARG 267 HB3 0.16 -0.05 -0.00 -0.04 1.80 1.87 2j5tH1 ARG 267 HG2 0.19 -0.07 0.00 -0.04 1.67 1.76 2j5tH1 ARG 267 HG3 0.07 0.20 -0.07 -0.04 1.67 1.83 2j5tH1 ARG 267 HD2 0.11 -0.06 0.08 -0.04 3.22 3.31 2j5tH1 ARG 267 HD3 0.12 -0.01 0.05 -0.04 3.22 3.34 2j5tH1 TRP 268 H -0.09 0.17 -0.17 -0.55 7.97 7.34 2j5tH1 TRP 268 HA -1.19 0.06 0.37 -0.75 4.62 3.10 2j5tH1 TRP 268 HB2 -1.17 0.01 0.03 -0.04 3.23 2.06 2j5tH1 TRP 268 HB3 -1.30 0.03 0.05 -0.04 3.23 1.96 2j5tH1 TRP 268 HD1 -0.21 0.11 -0.01 -0.04 7.22 7.07 2j5tH1 TRP 268 HE1 -0.10 0.06 0.03 -0.04 10.20 10.16 2j5tH1 TRP 268 HE3 -0.13 0.13 -0.37 -0.04 7.59 7.18 2j5tH1 TRP 268 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 2j5tH1 TRP 268 HZ3 -0.04 0.16 -0.24 -0.04 7.13 6.97 2j5tH1 TRP 268 HH2 -0.05 0.05 -0.03 -0.04 7.19 7.11 2j5tH1 ILE 269 H -0.99 0.31 -0.68 -0.55 8.25 6.33 2j5tH1 ILE 269 HA -1.16 0.04 0.29 -0.75 4.18 2.60 2j5tH1 ILE 269 HB -0.78 0.17 -0.02 -0.04 1.89 1.22 2j5tH1 ILE 269 HG12 -1.57 -0.06 -0.08 -0.04 1.49 -0.27 2j5tH1 ILE 269 HG13 -2.07 -0.09 -0.08 -0.04 1.21 -1.07 2j5tH1 ILE 269 HG23 -0.46 0.00 -0.23 -0.04 0.93 0.20 2j5tH1 ILE 269 HD13 -0.45 0.04 -0.16 -0.04 0.88 0.26 2j5tH1 PHE 270 H -0.31 0.38 -0.19 -0.55 8.34 7.67 2j5tH1 PHE 270 HA -0.12 0.02 0.35 -0.75 4.62 4.12 2j5tH1 PHE 270 HB2 -0.07 0.15 0.06 -0.04 3.15 3.25 2j5tH1 PHE 270 HB3 -0.04 -0.09 -0.09 -0.04 3.06 2.80 2j5tH1 PHE 270 HD2 -0.09 0.06 0.05 -0.04 7.28 7.25 2j5tH1 PHE 270 HE2 -0.08 0.00 -0.02 -0.04 7.38 7.24 2j5tH1 PHE 270 HZ -0.07 -0.02 0.01 -0.04 7.32 7.20 2j5tH1 GLY 271 H 0.07 0.26 -0.42 -0.55 8.43 7.80 2j5tH1 GLY 271 HA2 0.13 -0.05 0.45 -0.51 4.01 4.03 2j5tH1 GLY 271 HA3 0.20 -0.03 0.24 -0.51 4.01 3.91 2j5tH1 ALA 272 H -0.00 0.19 -0.17 -0.55 8.40 7.87 2j5tH1 ALA 272 HA 0.13 0.07 0.07 -0.75 4.34 3.86 2j5tH1 ALA 272 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2j5tH1 PRO 273 HA 0.01 0.21 0.78 -0.51 4.44 4.93 2j5tH1 PRO 273 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2j5tH1 PRO 273 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2j5tH1 PRO 273 HG2 0.04 -0.03 -0.01 -0.04 2.03 1.99 2j5tH1 PRO 273 HG3 0.05 -0.19 -0.25 -0.04 2.03 1.60 2j5tH1 PRO 273 HD2 0.07 0.00 0.15 -0.04 3.68 3.86 2j5tH1 PRO 273 HD3 0.09 0.34 -0.10 -0.04 3.65 3.95 2j5tH1 PRO 274 HA -0.19 0.11 0.20 -0.51 4.44 4.04 2j5tH1 PRO 274 HB2 -0.16 -0.02 -0.02 -0.04 2.28 2.04 2j5tH1 PRO 274 HB3 -0.33 -0.09 0.02 -0.04 2.02 1.58 2j5tH1 PRO 274 HG2 -0.20 -0.03 0.01 -0.04 2.03 1.77 2j5tH1 PRO 274 HG3 -0.65 0.08 -0.07 -0.04 2.03 1.34 2j5tH1 PRO 274 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 2j5tH1 PRO 274 HD3 -0.03 0.32 0.18 -0.04 3.65 4.08 2j5tH1 ALA 275 H -0.19 0.75 0.49 -0.55 8.40 8.90 2j5tH1 ALA 275 HA -0.02 0.07 0.64 -0.75 4.34 4.27 2j5tH1 ALA 275 HB3 -0.07 -0.03 0.11 -0.04 1.41 1.38 2j5tH1 GLY 276 H -0.37 0.15 0.18 -0.55 8.43 7.85 2j5tH1 GLY 276 HA2 0.01 0.09 0.55 -0.51 4.01 4.16 2j5tH1 GLY 276 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 2j5tH1 GLU 277 H 0.07 0.59 0.37 -0.55 8.60 9.08 2j5tH1 GLU 277 HA -0.08 0.25 1.05 -0.75 4.29 4.75 2j5tH1 GLU 277 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 2j5tH1 GLU 277 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 2j5tH1 GLU 277 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 2j5tH1 GLU 277 HG3 0.01 0.00 -0.08 -0.04 2.34 2.24 2j5tH1 ILE 278 H -0.02 0.47 0.31 -0.55 8.25 8.46 2j5tH1 ILE 278 HA 0.05 0.21 1.09 -0.75 4.18 4.77 2j5tH1 ILE 278 HB 0.00 -0.00 0.16 -0.04 1.89 2.01 2j5tH1 ILE 278 HG12 0.14 0.03 -0.12 -0.04 1.49 1.50 2j5tH1 ILE 278 HG13 -0.01 0.03 -0.26 -0.04 1.21 0.92 2j5tH1 ILE 278 HG23 0.04 0.00 -0.17 -0.04 0.93 0.75 2j5tH1 ILE 278 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.76 2j5tH1 THR 279 H 0.02 0.58 0.23 -0.55 8.28 8.56 2j5tH1 THR 279 HA 0.01 0.43 0.99 -0.75 4.39 5.07 2j5tH1 THR 279 HB 0.01 -0.09 0.01 -0.04 4.32 4.21 2j5tH1 THR 279 HG23 0.00 0.05 -0.27 -0.04 1.22 0.97 2j5tH1 VAL 280 H 0.00 0.33 0.18 -0.55 8.24 8.20 2j5tH1 VAL 280 HA 0.00 0.16 0.68 -0.75 4.13 4.21 2j5tH1 VAL 280 HB 0.00 0.13 -0.04 -0.04 2.12 2.17 2j5tH1 VAL 280 HG13 0.00 0.01 -0.20 -0.04 0.97 0.73 2j5tH1 VAL 280 HG23 0.01 -0.00 -0.39 -0.04 0.95 0.53 2j5tH1 ASP 281 H -0.00 0.39 0.23 -0.55 8.40 8.47 2j5tH1 ASP 281 HA -0.00 0.15 0.56 -0.75 4.63 4.58 2j5tH1 ASP 281 HB2 -0.00 -0.02 0.19 -0.04 2.71 2.84 2j5tH1 ASP 281 HB3 -0.00 -0.32 0.07 -0.04 2.70 2.41 2j5tH1 GLU 282 H -0.00 0.23 0.23 -0.55 8.60 8.51 2j5tH1 GLU 282 HA -0.00 0.13 0.70 -0.75 4.29 4.36 2j5tH1 GLU 282 HB2 -0.00 0.06 0.18 -0.04 2.09 2.29 2j5tH1 GLU 282 HB3 -0.00 -0.01 0.21 -0.04 1.99 2.14 2j5tH1 GLU 282 HG2 -0.00 0.06 0.00 -0.04 2.34 2.37 2j5tH1 GLU 282 HG3 -0.00 -0.00 -0.27 -0.04 2.34 2.02 2j5tH1 GLY 283 H -0.00 0.15 0.05 -0.55 8.43 8.08 2j5tH1 GLY 283 HA2 -0.00 0.13 0.40 -0.51 4.01 4.03 2j5tH1 GLY 283 HA3 0.00 0.11 0.28 -0.51 4.01 3.89 2j5tH1 ALA 284 H -0.00 -0.01 -0.41 -0.55 8.40 7.44 2j5tH1 ALA 284 HA -0.00 0.15 0.63 -0.75 4.34 4.37 2j5tH1 ALA 284 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2j5tH1 THR 285 H -0.00 0.47 -0.25 -0.55 8.28 7.95 2j5tH1 THR 285 HA -0.00 0.07 0.47 -0.75 4.39 4.18 2j5tH1 THR 285 HB -0.00 0.06 0.22 -0.04 4.32 4.56 2j5tH1 THR 285 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2j5tH1 ALA 286 H -0.00 0.57 -0.20 -0.55 8.40 8.22 2j5tH1 ALA 286 HA -0.00 0.03 0.47 -0.75 4.34 4.08 2j5tH1 ALA 286 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2j5tH1 ALA 287 H -0.00 0.26 -0.36 -0.55 8.40 7.75 2j5tH1 ALA 287 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 2j5tH1 ALA 287 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 2j5tH1 ILE 288 H -0.01 0.43 -0.37 -0.55 8.25 7.75 2j5tH1 ILE 288 HA -0.02 0.14 0.38 -0.75 4.18 3.92 2j5tH1 ILE 288 HB -0.01 0.03 0.05 -0.04 1.89 1.92 2j5tH1 ILE 288 HG12 -0.02 0.10 -0.16 -0.04 1.49 1.36 2j5tH1 ILE 288 HG13 -0.01 -0.02 -0.16 -0.04 1.21 0.98 2j5tH1 ILE 288 HG23 -0.02 0.00 -0.24 -0.04 0.93 0.63 2j5tH1 ILE 288 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.59 2j5tH1 LEU 289 H -0.01 0.33 -0.20 -0.55 8.37 7.94 2j5tH1 LEU 289 HA -0.01 0.12 0.53 -0.75 4.35 4.23 2j5tH1 LEU 289 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 2j5tH1 LEU 289 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.61 2j5tH1 LEU 289 HG -0.01 0.15 0.08 -0.04 1.64 1.83 2j5tH1 LEU 289 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.85 2j5tH1 LEU 289 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2j5tH1 GLU 290 H -0.01 0.35 0.13 -0.55 8.60 8.53 2j5tH1 GLU 290 HA -0.00 0.07 0.49 -0.75 4.29 4.08 2j5tH1 GLU 290 HB2 -0.00 0.06 0.19 -0.04 2.09 2.30 2j5tH1 GLU 290 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 2j5tH1 GLU 290 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 2j5tH1 GLU 290 HG3 -0.00 -0.03 0.14 -0.04 2.34 2.40 2j5tH1 ARG 291 H -0.01 0.18 -0.05 -0.55 8.46 8.03 2j5tH1 ARG 291 HA -0.01 0.17 0.48 -0.75 4.34 4.23 2j5tH1 ARG 291 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2j5tH1 ARG 291 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.89 2j5tH1 ARG 291 HG2 -0.00 0.04 -0.08 -0.04 1.67 1.58 2j5tH1 ARG 291 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2j5tH1 ARG 291 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2j5tH1 ARG 291 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2j5tH1 GLY 292 H -0.02 0.21 -0.88 -0.55 8.43 7.20 2j5tH1 GLY 292 HA2 -0.03 0.26 0.27 -0.51 4.01 4.00 2j5tH1 GLY 292 HA3 -0.02 -0.06 0.24 -0.51 4.01 3.65 2j5tH1 SER 293 H -0.03 0.51 -0.12 -0.55 8.46 8.27 2j5tH1 SER 293 HA -0.05 0.09 0.56 -0.75 4.49 4.33 2j5tH1 SER 293 HB2 -0.02 -0.11 -0.22 -0.04 3.95 3.55 2j5tH1 SER 293 HB3 -0.03 -0.15 0.08 -0.04 3.93 3.80 2j5tH1 SER 294 H -0.07 0.08 0.14 -0.55 8.46 8.06 2j5tH1 SER 294 HA -0.09 0.22 0.68 -0.75 4.49 4.54 2j5tH1 SER 294 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.87 2j5tH1 SER 294 HB3 -0.07 0.07 -0.03 -0.04 3.93 3.85 2j5tH1 LEU 295 H -0.01 0.48 0.14 -0.55 8.37 8.44 2j5tH1 LEU 295 HA 0.00 0.05 0.40 -0.75 4.35 4.06 2j5tH1 LEU 295 HB2 0.00 0.10 -0.03 -0.04 1.64 1.67 2j5tH1 LEU 295 HB3 0.02 -0.09 0.14 -0.04 1.64 1.67 2j5tH1 LEU 295 HG 0.03 -0.03 -0.37 -0.04 1.64 1.23 2j5tH1 LEU 295 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2j5tH1 LEU 295 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 2j5tH1 LEU 296 H 0.02 0.18 0.22 -0.55 8.37 8.24 2j5tH1 LEU 296 HA 0.05 0.16 0.83 -0.75 4.35 4.63 2j5tH1 LEU 296 HB2 0.03 -0.08 0.12 -0.04 1.64 1.66 2j5tH1 LEU 296 HB3 0.04 0.02 0.15 -0.04 1.64 1.81 2j5tH1 LEU 296 HG 0.03 0.10 -0.01 -0.04 1.64 1.72 2j5tH1 LEU 296 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2j5tH1 LEU 296 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 2j5tH1 PRO 297 HA -0.00 0.04 0.37 -0.51 4.44 4.33 2j5tH1 PRO 297 HB2 -0.03 0.33 -0.13 -0.04 2.28 2.41 2j5tH1 PRO 297 HB3 -0.07 -0.01 -0.07 -0.04 2.02 1.82 2j5tH1 PRO 297 HG2 0.00 0.19 0.06 -0.04 2.03 2.24 2j5tH1 PRO 297 HG3 -0.06 0.06 -0.05 -0.04 2.03 1.94 2j5tH1 PRO 297 HD2 0.03 0.12 0.30 -0.04 3.68 4.09 2j5tH1 PRO 297 HD3 0.02 0.12 0.15 -0.04 3.65 3.89 2j5tH1 LYS 298 H 0.01 0.14 -0.15 -0.55 8.42 7.86 2j5tH1 LYS 298 HA -0.05 0.09 0.31 -0.75 4.32 3.92 2j5tH1 LYS 298 HB2 0.03 -0.10 -0.03 -0.04 1.87 1.73 2j5tH1 LYS 298 HB3 0.03 0.00 -0.16 -0.04 1.79 1.61 2j5tH1 LYS 298 HG2 0.13 0.03 -0.08 -0.04 1.46 1.50 2j5tH1 LYS 298 HG3 0.12 0.08 -0.06 -0.04 1.46 1.55 2j5tH1 LYS 298 HD2 0.08 -0.02 0.02 -0.04 1.69 1.73 2j5tH1 LYS 298 HD3 0.08 0.01 -0.03 -0.04 1.68 1.70 2j5tH1 LYS 298 HE2 0.10 0.04 -0.00 -0.04 2.99 3.09 2j5tH1 LYS 298 HE3 0.41 -0.06 0.02 -0.04 2.99 3.33 2j5tH1 GLY 299 H 0.00 0.33 -0.37 -0.55 8.43 7.85 2j5tH1 GLY 299 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 2j5tH1 GLY 299 HA3 -0.00 -0.11 0.26 -0.51 4.01 3.65 2j5tH1 ILE 300 H -0.01 0.35 -0.15 -0.55 8.25 7.90 2j5tH1 ILE 300 HA 0.00 0.02 0.50 -0.75 4.18 3.96 2j5tH1 ILE 300 HB -0.00 0.05 0.16 -0.04 1.89 2.05 2j5tH1 ILE 300 HG12 0.02 -0.00 -0.12 -0.04 1.49 1.35 2j5tH1 ILE 300 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 2j5tH1 ILE 300 HG23 0.02 0.01 -0.22 -0.04 0.93 0.71 2j5tH1 ILE 300 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 2j5tH1 LYS 301 H -0.00 0.48 0.47 -0.55 8.42 8.81 2j5tH1 LYS 301 HA -0.02 0.14 0.68 -0.75 4.32 4.36 2j5tH1 LYS 301 HB2 -0.00 -0.01 -0.15 -0.04 1.87 1.66 2j5tH1 LYS 301 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 2j5tH1 LYS 301 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.33 2j5tH1 LYS 301 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.18 2j5tH1 LYS 301 HD2 -0.03 0.12 -0.05 -0.04 1.69 1.69 2j5tH1 LYS 301 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2j5tH1 LYS 301 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2j5tH1 LYS 301 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 2j5tH1 SER 302 H 0.01 0.43 0.26 -0.55 8.46 8.61 2j5tH1 SER 302 HA 0.01 0.17 0.31 -0.75 4.49 4.22 2j5tH1 SER 302 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 2j5tH1 SER 302 HB3 0.01 0.17 -0.04 -0.04 3.93 4.02 2j5tH1 VAL 303 H 0.03 0.31 0.18 -0.55 8.24 8.20 2j5tH1 VAL 303 HA 0.09 0.22 1.03 -0.75 4.13 4.71 2j5tH1 VAL 303 HB 0.04 0.01 0.03 -0.04 2.12 2.15 2j5tH1 VAL 303 HG13 0.20 0.01 -0.11 -0.04 0.97 1.03 2j5tH1 VAL 303 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.65 2j5tH1 THR 304 H 0.15 0.85 0.39 -0.55 8.28 9.11 2j5tH1 THR 304 HA 0.07 0.15 0.99 -0.75 4.39 4.85 2j5tH1 THR 304 HB 0.06 -0.09 0.15 -0.04 4.32 4.39 2j5tH1 THR 304 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 2j5tH1 GLY 305 H 0.07 0.16 0.16 -0.55 8.43 8.27 2j5tH1 GLY 305 HA2 0.09 0.03 0.34 -0.51 4.01 3.95 2j5tH1 GLY 305 HA3 0.23 0.23 0.79 -0.51 4.01 4.75 2j5tH1 ASN 306 H 0.10 0.27 0.12 -0.55 8.53 8.48 2j5tH1 ASN 306 HA -0.11 0.09 0.88 -0.75 4.76 4.86 2j5tH1 ASN 306 HB2 0.03 0.01 0.20 -0.04 2.88 3.08 2j5tH1 ASN 306 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2j5tH1 ASN 306 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 2j5tH1 ASN 306 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2j5tH1 PHE 307 H -0.48 0.13 0.09 -0.55 8.34 7.53 2j5tH1 PHE 307 HA 0.02 0.18 0.77 -0.75 4.62 4.84 2j5tH1 PHE 307 HB2 0.02 0.08 0.03 -0.04 3.15 3.24 2j5tH1 PHE 307 HB3 0.01 0.11 -0.25 -0.04 3.06 2.89 2j5tH1 PHE 307 HD2 0.02 0.13 -0.36 -0.04 7.28 7.03 2j5tH1 PHE 307 HE2 0.03 0.12 -0.21 -0.04 7.38 7.28 2j5tH1 PHE 307 HZ 0.02 0.02 -0.18 -0.04 7.32 7.14 2j5tH1 SER 308 H 0.18 0.17 0.14 -0.55 8.46 8.40 2j5tH1 SER 308 HA 0.04 0.01 0.70 -0.75 4.49 4.49 2j5tH1 SER 308 HB2 0.05 0.07 -0.02 -0.04 3.95 4.01 2j5tH1 SER 308 HB3 0.02 0.02 0.12 -0.04 3.93 4.06 2j5tH1 ARG 309 H 0.01 0.04 0.02 -0.55 8.46 7.97 2j5tH1 ARG 309 HA 0.05 0.32 0.32 -0.75 4.34 4.27 2j5tH1 ARG 309 HB2 -0.24 0.24 -0.26 -0.04 1.90 1.60 2j5tH1 ARG 309 HB3 -0.14 -0.20 -0.15 -0.04 1.80 1.27 2j5tH1 ARG 309 HG2 -0.16 -0.12 0.02 -0.04 1.67 1.37 2j5tH1 ARG 309 HG3 -0.21 0.04 -0.30 -0.04 1.67 1.15 2j5tH1 ARG 309 HD2 -0.78 -0.09 0.02 -0.04 3.22 2.34 2j5tH1 ARG 309 HD3 -0.48 -0.04 -0.01 -0.04 3.22 2.65 2j5tH1 GLY 310 H 0.01 0.75 0.20 -0.55 8.43 8.84 2j5tH1 GLY 310 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2j5tH1 GLY 310 HA3 -0.01 0.10 0.74 -0.51 4.01 4.34 2j5tH1 GLU 311 H 0.07 0.29 -0.29 -0.55 8.60 8.13 2j5tH1 GLU 311 HA 0.08 0.10 0.56 -0.75 4.29 4.27 2j5tH1 GLU 311 HB2 0.09 0.03 0.09 -0.04 2.09 2.26 2j5tH1 GLU 311 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 2j5tH1 GLU 311 HG2 0.06 0.03 -0.04 -0.04 2.34 2.36 2j5tH1 GLU 311 HG3 0.09 0.00 -0.08 -0.04 2.34 2.32 2j5tH1 VAL 312 H 0.07 0.19 0.24 -0.55 8.24 8.19 2j5tH1 VAL 312 HA -0.06 0.18 0.56 -0.75 4.13 4.06 2j5tH1 VAL 312 HB -0.02 0.02 0.04 -0.04 2.12 2.12 2j5tH1 VAL 312 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.52 2j5tH1 VAL 312 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.86 2j5tH1 ILE 313 H -0.17 0.79 0.46 -0.55 8.25 8.78 2j5tH1 ILE 313 HA -0.32 -0.06 1.07 -0.75 4.18 4.11 2j5tH1 ILE 313 HB -0.38 0.09 -0.01 -0.04 1.89 1.56 2j5tH1 ILE 313 HG12 -0.16 0.05 -0.01 -0.04 1.49 1.33 2j5tH1 ILE 313 HG13 -0.15 -0.06 -0.05 -0.04 1.21 0.91 2j5tH1 ILE 313 HG23 -0.88 -0.03 -0.21 -0.04 0.93 -0.23 2j5tH1 ILE 313 HD13 -0.08 -0.01 -0.22 -0.04 0.88 0.54 2j5tH1 ARG 314 H -0.26 0.58 0.40 -0.55 8.46 8.63 2j5tH1 ARG 314 HA -0.28 0.23 0.96 -0.75 4.34 4.50 2j5tH1 ARG 314 HB2 -0.33 0.03 0.08 -0.04 1.90 1.65 2j5tH1 ARG 314 HB3 -0.13 -0.06 0.13 -0.04 1.80 1.70 2j5tH1 ARG 314 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.47 2j5tH1 ARG 314 HG3 0.08 0.06 -0.00 -0.04 1.67 1.76 2j5tH1 ARG 314 HD2 -0.01 -0.06 -0.11 -0.04 3.22 3.00 2j5tH1 ARG 314 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 2j5tH1 ILE 315 H 0.03 0.50 0.31 -0.55 8.25 8.54 2j5tH1 ILE 315 HA -0.01 0.17 1.03 -0.75 4.18 4.61 2j5tH1 ILE 315 HB 0.01 0.01 0.20 -0.04 1.89 2.07 2j5tH1 ILE 315 HG12 -0.01 -0.04 -0.16 -0.04 1.49 1.24 2j5tH1 ILE 315 HG13 -0.04 -0.03 -0.56 -0.04 1.21 0.54 2j5tH1 ILE 315 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 2j5tH1 ILE 315 HD13 -0.01 -0.01 -0.28 -0.04 0.88 0.53 2j5tH1 CYS 316 H 0.00 0.54 0.24 -0.55 8.50 8.73 2j5tH1 CYS 316 HA 0.01 0.15 0.68 -0.75 4.58 4.67 2j5tH1 CYS 316 HB2 0.01 -0.02 -0.06 -0.04 2.97 2.86 2j5tH1 CYS 316 HB3 0.01 0.05 -0.14 -0.04 2.97 2.84 2j5tH1 ASN 317 H 0.01 0.55 0.20 -0.55 8.53 8.74 2j5tH1 ASN 317 HA 0.00 0.18 0.77 -0.75 4.76 4.96 2j5tH1 ASN 317 HB2 0.00 -0.06 0.20 -0.04 2.88 2.98 2j5tH1 ASN 317 HB3 0.00 0.12 0.14 -0.04 2.79 3.01 2j5tH1 ASN 317 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 2j5tH1 ASN 317 HD22 0.00 0.07 0.06 -0.04 7.74 7.83 2j5tH1 LEU 318 H 0.00 0.14 0.13 -0.55 8.37 8.09 2j5tH1 LEU 318 HA 0.00 0.13 0.31 -0.75 4.35 4.04 2j5tH1 LEU 318 HB2 0.00 -0.08 0.14 -0.04 1.64 1.66 2j5tH1 LEU 318 HB3 0.00 0.06 -0.01 -0.04 1.64 1.66 2j5tH1 LEU 318 HG -0.00 0.18 0.09 -0.04 1.64 1.87 2j5tH1 LEU 318 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.90 2j5tH1 LEU 318 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2j5tH1 GLU 319 H 0.00 0.02 -0.08 -0.55 8.60 8.00 2j5tH1 GLU 319 HA 0.00 0.09 0.42 -0.75 4.29 4.06 2j5tH1 GLU 319 HB2 0.00 -0.15 0.09 -0.04 2.09 1.99 2j5tH1 GLU 319 HB3 0.00 0.06 -0.06 -0.04 1.99 1.96 2j5tH1 GLU 319 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2j5tH1 GLU 319 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2j5tH1 GLY 320 H 0.01 -0.01 -0.41 -0.55 8.43 7.47 2j5tH1 GLY 320 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 2j5tH1 GLY 320 HA3 0.01 0.17 0.54 -0.51 4.01 4.23 2j5tH1 ARG 321 H 0.01 -0.08 0.02 -0.55 8.46 7.85 2j5tH1 ARG 321 HA 0.01 0.12 0.48 -0.75 4.34 4.20 2j5tH1 ARG 321 HB2 0.01 -0.00 0.04 -0.04 1.90 1.90 2j5tH1 ARG 321 HB3 0.01 -0.10 0.08 -0.04 1.80 1.75 2j5tH1 ARG 321 HG2 0.00 0.21 -0.26 -0.04 1.67 1.58 2j5tH1 ARG 321 HG3 0.01 0.00 -0.01 -0.04 1.67 1.62 2j5tH1 ARG 321 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.05 2j5tH1 ARG 321 HD3 0.00 0.10 -0.09 -0.04 3.22 3.18 2j5tH1 ASP 322 H 0.02 0.15 0.17 -0.55 8.40 8.19 2j5tH1 ASP 322 HA 0.04 0.07 0.52 -0.75 4.63 4.51 2j5tH1 ASP 322 HB2 0.06 -0.00 0.09 -0.04 2.71 2.82 2j5tH1 ASP 322 HB3 0.03 -0.02 0.18 -0.04 2.70 2.85 2j5tH1 ILE 323 H 0.02 0.56 0.46 -0.55 8.25 8.74 2j5tH1 ILE 323 HA -0.01 0.29 0.81 -0.75 4.18 4.52 2j5tH1 ILE 323 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 2j5tH1 ILE 323 HG12 0.01 0.09 -0.05 -0.04 1.49 1.50 2j5tH1 ILE 323 HG13 0.00 0.06 -0.13 -0.04 1.21 1.11 2j5tH1 ILE 323 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 2j5tH1 ILE 323 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 2j5tH1 ALA 324 H 0.05 0.20 0.19 -0.55 8.40 8.29 2j5tH1 ALA 324 HA -0.05 0.15 0.43 -0.75 4.34 4.11 2j5tH1 ALA 324 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 2j5tH1 HIS 325 H -0.02 0.60 0.29 -0.55 8.41 8.73 2j5tH1 HIS 325 HA -0.11 0.26 1.08 -0.75 4.63 5.11 2j5tH1 HIS 325 HB2 -0.18 -0.00 0.09 -0.04 3.26 3.13 2j5tH1 HIS 325 HB3 -0.17 0.06 -0.03 -0.04 3.20 3.01 2j5tH1 HIS 325 HD2 -0.06 -0.00 -0.60 -0.04 6.97 6.26 2j5tH1 HIS 325 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 2j5tH1 GLY 326 H -0.10 0.52 0.34 -0.55 8.43 8.64 2j5tH1 GLY 326 HA2 -0.14 0.34 0.91 -0.51 4.01 4.61 2j5tH1 GLY 326 HA3 -0.07 -0.03 0.27 -0.51 4.01 3.67 2j5tH1 VAL 327 H -0.04 0.56 0.23 -0.55 8.24 8.44 2j5tH1 VAL 327 HA 0.01 0.11 0.53 -0.75 4.13 4.03 2j5tH1 VAL 327 HB 0.06 -0.09 0.14 -0.04 2.12 2.20 2j5tH1 VAL 327 HG13 0.08 0.03 -0.27 -0.04 0.97 0.78 2j5tH1 VAL 327 HG23 0.18 0.04 0.02 -0.04 0.95 1.15 2j5tH1 SER 328 H 0.01 0.63 0.19 -0.55 8.46 8.75 2j5tH1 SER 328 HA 0.08 0.10 0.53 -0.75 4.49 4.46 2j5tH1 SER 328 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2j5tH1 SER 328 HB3 0.14 0.07 0.17 -0.04 3.93 4.27 2j5tH1 ARG 329 H 0.14 0.72 0.38 -0.55 8.46 9.14 2j5tH1 ARG 329 HA -0.09 0.02 0.55 -0.75 4.34 4.07 2j5tH1 ARG 329 HB2 0.20 0.10 0.18 -0.04 1.90 2.34 2j5tH1 ARG 329 HB3 -0.16 0.03 0.08 -0.04 1.80 1.72 2j5tH1 ARG 329 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 2j5tH1 ARG 329 HG3 0.11 -0.03 -0.18 -0.04 1.67 1.54 2j5tH1 ARG 329 HD2 -0.01 0.12 0.05 -0.04 3.22 3.34 2j5tH1 ARG 329 HD3 -0.08 -0.02 0.05 -0.04 3.22 3.12 2j5tH1 TYR 330 H 0.30 0.14 -0.04 -0.55 8.29 8.13 2j5tH1 TYR 330 HA 0.16 0.16 0.82 -0.75 4.56 4.94 2j5tH1 TYR 330 HB2 0.13 -0.00 -0.06 -0.04 3.06 3.08 2j5tH1 TYR 330 HB3 0.16 -0.07 0.03 -0.04 2.98 3.07 2j5tH1 TYR 330 HD2 0.21 -0.05 -0.08 -0.04 7.15 7.19 2j5tH1 TYR 330 HE2 0.08 0.10 -0.20 -0.04 6.85 6.79 2j5tH1 ASN 331 H 0.27 0.10 0.10 -0.55 8.53 8.45 2j5tH1 ASN 331 HA 0.03 0.29 0.67 -0.75 4.76 5.00 2j5tH1 ASN 331 HB2 -0.05 0.07 0.23 -0.04 2.88 3.09 2j5tH1 ASN 331 HB3 0.05 -0.02 0.18 -0.04 2.79 2.96 2j5tH1 ASN 331 HD21 0.35 0.09 0.03 -0.04 7.03 7.46 2j5tH1 ASN 331 HD22 0.23 0.03 0.10 -0.04 7.74 8.07 2j5tH1 SER 332 H -0.54 0.62 0.27 -0.55 8.46 8.26 2j5tH1 SER 332 HA -0.58 0.09 0.26 -0.75 4.49 3.50 2j5tH1 SER 332 HB2 -0.47 0.16 -0.04 -0.04 3.95 3.55 2j5tH1 SER 332 HB3 -2.03 -0.01 0.00 -0.04 3.93 1.85 2j5tH1 ASP 333 H -0.13 0.07 -0.12 -0.55 8.40 7.67 2j5tH1 ASP 333 HA -0.05 0.14 0.41 -0.75 4.63 4.38 2j5tH1 ASP 333 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.64 2j5tH1 ASP 333 HB3 -0.00 0.09 -0.02 -0.04 2.70 2.73 2j5tH1 ALA 334 H 0.04 0.03 -0.34 -0.55 8.40 7.58 2j5tH1 ALA 334 HA 0.01 0.14 0.47 -0.75 4.34 4.22 2j5tH1 ALA 334 HB3 0.21 0.03 0.04 -0.04 1.41 1.65 2j5tH1 LEU 335 H 0.01 0.44 -0.24 -0.55 8.37 8.04 2j5tH1 LEU 335 HA -0.09 0.01 0.32 -0.75 4.35 3.84 2j5tH1 LEU 335 HB2 0.03 0.12 0.02 -0.04 1.64 1.77 2j5tH1 LEU 335 HB3 0.04 -0.02 -0.11 -0.04 1.64 1.51 2j5tH1 LEU 335 HG 0.14 0.07 -0.16 -0.04 1.64 1.65 2j5tH1 LEU 335 HD13 0.26 -0.01 -0.18 -0.04 0.93 0.96 2j5tH1 LEU 335 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2j5tH1 ARG 336 H -0.03 0.43 -0.17 -0.55 8.46 8.14 2j5tH1 ARG 336 HA -0.00 0.03 0.40 -0.75 4.34 4.01 2j5tH1 ARG 336 HB2 -0.02 0.09 0.05 -0.04 1.90 1.99 2j5tH1 ARG 336 HB3 -0.01 0.00 0.01 -0.04 1.80 1.77 2j5tH1 ARG 336 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 2j5tH1 ARG 336 HG3 -0.03 0.17 0.06 -0.04 1.67 1.83 2j5tH1 ARG 336 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2j5tH1 ARG 336 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2j5tH1 ARG 337 H -0.03 0.21 -0.61 -0.55 8.46 7.48 2j5tH1 ARG 337 HA 0.00 0.15 0.80 -0.75 4.34 4.53 2j5tH1 ARG 337 HB2 -0.06 0.07 0.11 -0.04 1.90 1.98 2j5tH1 ARG 337 HB3 -0.07 -0.02 -0.04 -0.04 1.80 1.63 2j5tH1 ARG 337 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2j5tH1 ARG 337 HG3 -0.02 0.07 -0.05 -0.04 1.67 1.63 2j5tH1 ARG 337 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.07 2j5tH1 ARG 337 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 2j5tH1 ILE 338 H -0.07 0.41 0.07 -0.55 8.25 8.11 2j5tH1 ILE 338 HA -0.04 0.15 0.57 -0.75 4.18 4.11 2j5tH1 ILE 338 HB -0.13 -0.09 0.00 -0.04 1.89 1.63 2j5tH1 ILE 338 HG12 -0.24 0.16 -0.13 -0.04 1.49 1.24 2j5tH1 ILE 338 HG13 -0.15 0.05 -0.18 -0.04 1.21 0.89 2j5tH1 ILE 338 HG23 -0.21 0.01 -0.06 -0.04 0.93 0.63 2j5tH1 ILE 338 HD13 -0.60 -0.04 -0.15 -0.04 0.88 0.05 2j5tH1 ALA 339 H 0.01 0.40 -0.31 -0.55 8.40 7.96 2j5tH1 ALA 339 HA -0.02 -0.10 0.41 -0.75 4.34 3.87 2j5tH1 ALA 339 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.34 2j5tH1 GLY 340 H -0.07 0.42 0.14 -0.55 8.43 8.38 2j5tH1 GLY 340 HA2 -0.15 0.11 0.35 -0.51 4.01 3.82 2j5tH1 GLY 340 HA3 -0.23 0.04 0.47 -0.51 4.01 3.78 2j5tH1 HIS 341 H -0.06 0.27 -0.26 -0.55 8.41 7.82 2j5tH1 HIS 341 HA -0.28 0.11 0.80 -0.75 4.63 4.51 2j5tH1 HIS 341 HB2 -0.10 0.21 -0.08 -0.04 3.26 3.25 2j5tH1 HIS 341 HB3 -0.10 -0.15 0.01 -0.04 3.20 2.91 2j5tH1 HIS 341 HD2 -0.08 0.12 -0.40 -0.04 6.97 6.56 2j5tH1 HIS 341 HE1 -0.05 -0.09 -0.03 -0.04 7.75 7.54 2j5tH1 HIS 342 H -0.10 0.14 0.13 -0.55 8.41 8.03 2j5tH1 HIS 342 HA 0.02 0.09 0.53 -0.75 4.63 4.52 2j5tH1 HIS 342 HB2 0.03 -0.03 0.07 -0.04 3.26 3.29 2j5tH1 HIS 342 HB3 0.02 -0.06 0.12 -0.04 3.20 3.23 2j5tH1 HIS 342 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 2j5tH1 HIS 342 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.69 2j5tH1 SER 343 H 0.12 0.15 0.20 -0.55 8.46 8.37 2j5tH1 SER 343 HA 0.05 0.17 0.21 -0.75 4.49 4.17 2j5tH1 SER 343 HB2 0.06 -0.03 0.18 -0.04 3.95 4.11 2j5tH1 SER 343 HB3 0.06 0.01 0.06 -0.04 3.93 4.01 2j5tH1 GLN 344 H 0.06 0.07 -0.10 -0.55 8.47 7.96 2j5tH1 GLN 344 HA 0.02 0.12 0.54 -0.75 4.36 4.29 2j5tH1 GLN 344 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2j5tH1 GLN 344 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2j5tH1 GLN 344 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 2j5tH1 GLN 344 HG3 0.02 -0.03 0.01 -0.04 2.39 2.36 2j5tH1 GLN 344 HE21 -0.01 0.03 0.04 -0.04 6.97 6.99 2j5tH1 GLN 344 HE22 0.03 -0.06 0.06 -0.04 7.69 7.67 2j5tH1 GLU 345 H 0.05 0.26 -0.32 -0.55 8.60 8.04 2j5tH1 GLU 345 HA -0.02 0.06 0.39 -0.75 4.29 3.96 2j5tH1 GLU 345 HB2 -0.01 0.22 0.02 -0.04 2.09 2.27 2j5tH1 GLU 345 HB3 -0.10 0.04 0.05 -0.04 1.99 1.94 2j5tH1 GLU 345 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2j5tH1 GLU 345 HG3 0.12 -0.14 0.02 -0.04 2.34 2.30 2j5tH1 ILE 346 H -0.02 0.28 -0.56 -0.55 8.25 7.40 2j5tH1 ILE 346 HA -0.13 0.07 0.17 -0.75 4.18 3.54 2j5tH1 ILE 346 HB -0.00 0.06 0.10 -0.04 1.89 2.00 2j5tH1 ILE 346 HG12 -0.14 -0.01 -0.06 -0.04 1.49 1.23 2j5tH1 ILE 346 HG13 -0.03 0.01 -0.04 -0.04 1.21 1.11 2j5tH1 ILE 346 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 2j5tH1 ILE 346 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2j5tH1 ASP 347 H -0.04 0.18 -0.14 -0.55 8.40 7.85 2j5tH1 ASP 347 HA -0.09 0.36 0.31 -0.75 4.63 4.45 2j5tH1 ASP 347 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.60 2j5tH1 ASP 347 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.62 2j5tH1 ALA 348 H -0.05 0.12 -0.19 -0.55 8.40 7.72 2j5tH1 ALA 348 HA -0.05 0.05 0.43 -0.75 4.34 4.02 2j5tH1 ALA 348 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 2j5tH1 ILE 349 H -0.12 0.27 -0.43 -0.55 8.25 7.42 2j5tH1 ILE 349 HA -0.12 0.06 0.52 -0.75 4.18 3.89 2j5tH1 ILE 349 HB -0.18 0.02 0.09 -0.04 1.89 1.77 2j5tH1 ILE 349 HG12 -0.27 -0.02 -0.05 -0.04 1.49 1.11 2j5tH1 ILE 349 HG13 -0.21 0.00 -0.05 -0.04 1.21 0.92 2j5tH1 ILE 349 HG23 -0.17 0.00 -0.27 -0.04 0.93 0.46 2j5tH1 ILE 349 HD13 -0.56 -0.00 -0.14 -0.04 0.88 0.14 2j5tH1 LEU 350 H -0.19 0.67 0.14 -0.55 8.37 8.44 2j5tH1 LEU 350 HA -0.17 0.09 0.47 -0.75 4.35 3.99 2j5tH1 LEU 350 HB2 -0.55 0.24 0.09 -0.04 1.64 1.38 2j5tH1 LEU 350 HB3 -0.94 -0.15 0.03 -0.04 1.64 0.53 2j5tH1 LEU 350 HG -0.26 0.10 0.05 -0.04 1.64 1.49 2j5tH1 LEU 350 HD13 -0.32 -0.03 -0.09 -0.04 0.93 0.45 2j5tH1 LEU 350 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 2j5tH1 GLY 351 H -0.13 0.57 -0.06 -0.55 8.43 8.27 2j5tH1 GLY 351 HA2 -0.03 0.04 0.38 -0.51 4.01 3.89 2j5tH1 GLY 351 HA3 0.02 0.09 0.78 -0.51 4.01 4.39 2j5tH1 TYR 352 H -0.25 0.09 -0.40 -0.55 8.29 7.17 2j5tH1 TYR 352 HA -0.09 0.19 0.79 -0.75 4.56 4.69 2j5tH1 TYR 352 HB2 -0.30 -0.06 0.14 -0.04 3.06 2.79 2j5tH1 TYR 352 HB3 -0.11 0.04 0.00 -0.04 2.98 2.87 2j5tH1 TYR 352 HD2 -0.33 0.03 -0.14 -0.04 7.15 6.67 2j5tH1 TYR 352 HE2 0.19 0.00 -0.03 -0.04 6.85 6.97 2j5tH1 GLU 353 H -0.09 0.31 0.15 -0.55 8.60 8.41 2j5tH1 GLU 353 HA 0.07 0.08 0.47 -0.75 4.29 4.16 2j5tH1 GLU 353 HB2 -0.01 0.12 -0.21 -0.04 2.09 1.94 2j5tH1 GLU 353 HB3 -0.02 -0.00 -0.11 -0.04 1.99 1.82 2j5tH1 GLU 353 HG2 0.12 0.04 0.00 -0.04 2.34 2.46 2j5tH1 GLU 353 HG3 0.04 0.01 -0.05 -0.04 2.34 2.30 2j5tH1 TYR 354 H 0.26 0.26 0.02 -0.55 8.29 8.28 2j5tH1 TYR 354 HA -0.03 0.16 0.81 -0.75 4.56 4.74 2j5tH1 TYR 354 HB2 -0.99 0.00 0.06 -0.04 3.06 2.09 2j5tH1 TYR 354 HB3 -0.29 0.03 0.23 -0.04 2.98 2.91 2j5tH1 TYR 354 HD2 -0.26 -0.03 0.03 -0.04 7.15 6.86 2j5tH1 TYR 354 HE2 -0.02 -0.06 0.01 -0.04 6.85 6.74 2j5tH1 GLY 355 H 0.11 0.07 -0.09 -0.55 8.43 7.97 2j5tH1 GLY 355 HA2 0.09 0.03 0.33 -0.51 4.01 3.96 2j5tH1 GLY 355 HA3 0.11 0.14 0.66 -0.51 4.01 4.42 2j5tH1 PRO 356 HA 0.12 0.14 0.46 -0.51 4.44 4.65 2j5tH1 PRO 356 HB2 0.07 -0.02 0.06 -0.04 2.28 2.35 2j5tH1 PRO 356 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2j5tH1 PRO 356 HG2 0.10 0.04 -0.03 -0.04 2.03 2.09 2j5tH1 PRO 356 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 2j5tH1 PRO 356 HD2 0.11 0.13 0.19 -0.04 3.68 4.07 2j5tH1 PRO 356 HD3 0.08 0.11 0.19 -0.04 3.65 4.00 2j5tH1 VAL 357 H 0.19 0.17 -0.29 -0.55 8.24 7.76 2j5tH1 VAL 357 HA 0.11 0.11 0.62 -0.75 4.13 4.23 2j5tH1 VAL 357 HB 0.19 0.00 -0.06 -0.04 2.12 2.21 2j5tH1 VAL 357 HG13 0.12 -0.01 -0.56 -0.04 0.97 0.48 2j5tH1 VAL 357 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 2j5tH1 ALA 358 H 0.11 0.55 0.25 -0.55 8.40 8.76 2j5tH1 ALA 358 HA 0.33 0.08 0.61 -0.75 4.34 4.60 2j5tH1 ALA 358 HB3 0.09 0.01 -0.06 -0.04 1.41 1.41 2j5tH1 VAL 359 H 0.08 0.31 0.05 -0.55 8.24 8.13 2j5tH1 VAL 359 HA 0.08 0.30 0.69 -0.75 4.13 4.45 2j5tH1 VAL 359 HB 0.02 -0.13 0.01 -0.04 2.12 1.99 2j5tH1 VAL 359 HG13 -0.00 0.09 -0.30 -0.04 0.97 0.72 2j5tH1 VAL 359 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.61 2j5tH1 HIS 360 H 0.15 0.25 -0.02 -0.55 8.41 8.25 2j5tH1 HIS 360 HA 0.03 0.04 0.52 -0.75 4.63 4.46 2j5tH1 HIS 360 HB2 0.03 0.08 0.04 -0.04 3.26 3.37 2j5tH1 HIS 360 HB3 0.02 -0.02 -0.01 -0.04 3.20 3.15 2j5tH1 HIS 360 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 2j5tH1 HIS 360 HE1 0.01 0.09 0.03 -0.04 7.75 7.84 2j5tH1 ARG 361 H -0.68 0.11 0.13 -0.55 8.46 7.47 2j5tH1 ARG 361 HA -0.09 0.16 0.32 -0.75 4.34 3.98 2j5tH1 ARG 361 HB2 -0.09 0.17 -0.03 -0.04 1.90 1.91 2j5tH1 ARG 361 HB3 -0.17 -0.01 -0.18 -0.04 1.80 1.41 2j5tH1 ARG 361 HG2 -0.44 -0.20 0.10 -0.04 1.67 1.08 2j5tH1 ARG 361 HG3 -0.07 0.04 -0.13 -0.04 1.67 1.47 2j5tH1 ARG 361 HD2 -0.07 0.36 0.09 -0.04 3.22 3.55 2j5tH1 ARG 361 HD3 -0.14 -0.14 0.06 -0.04 3.22 2.97 2j5tH1 ASP 362 H 0.28 -0.01 -0.10 -0.55 8.40 8.02 2j5tH1 ASP 362 HA 0.06 0.13 0.43 -0.75 4.63 4.50 2j5tH1 ASP 362 HB2 0.26 -0.07 -0.03 -0.04 2.71 2.84 2j5tH1 ASP 362 HB3 0.09 0.05 -0.02 -0.04 2.70 2.79 2j5tH1 ASP 363 H 0.10 0.11 -0.60 -0.55 8.40 7.47 2j5tH1 ASP 363 HA -0.02 0.22 0.77 -0.75 4.63 4.84 2j5tH1 ASP 363 HB2 0.05 0.02 0.11 -0.04 2.71 2.85 2j5tH1 ASP 363 HB3 0.06 -0.02 0.18 -0.04 2.70 2.88 2j5tH1 MET 364 H -0.06 0.53 -0.26 -0.55 8.47 8.13 2j5tH1 MET 364 HA -0.12 0.17 1.02 -0.75 4.52 4.83 2j5tH1 MET 364 HB2 -0.05 0.08 -0.15 -0.04 2.15 2.00 2j5tH1 MET 364 HB3 -0.07 0.04 -0.03 -0.04 2.03 1.93 2j5tH1 MET 364 HG2 -0.07 0.09 -0.21 -0.04 2.63 2.40 2j5tH1 MET 364 HG3 -0.05 -0.10 -0.26 -0.04 2.56 2.11 2j5tH1 MET 364 HE3 -0.04 -0.05 -0.23 -0.04 2.10 1.74 2j5tH1 ILE 365 H -0.16 0.80 0.36 -0.55 8.25 8.70 2j5tH1 ILE 365 HA -0.19 0.13 0.86 -0.75 4.18 4.22 2j5tH1 ILE 365 HB -0.38 0.00 0.10 -0.04 1.89 1.58 2j5tH1 ILE 365 HG12 -0.40 0.02 0.05 -0.04 1.49 1.12 2j5tH1 ILE 365 HG13 -0.44 0.00 -0.29 -0.04 1.21 0.45 2j5tH1 ILE 365 HG23 -0.40 -0.01 -0.09 -0.04 0.93 0.39 2j5tH1 ILE 365 HD13 -1.26 0.01 -0.05 -0.04 0.88 -0.47 2j5tH1 THR 366 H -0.09 0.13 0.12 -0.55 8.28 7.89 2j5tH1 THR 366 HA -0.06 0.16 0.66 -0.75 4.39 4.40 2j5tH1 THR 366 HB -0.05 0.04 0.06 -0.04 4.32 4.33 2j5tH1 THR 366 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.10 2j5tH1 ARG 367 H -0.03 0.16 0.16 -0.55 8.46 8.20 2j5tH1 ARG 367 HA -0.02 -0.02 0.24 -0.75 4.34 3.79 2j5tH1 ARG 367 HB2 -0.01 0.27 0.21 -0.04 1.90 2.33 2j5tH1 ARG 367 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 2j5tH1 ARG 367 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 2j5tH1 ARG 367 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2j5tH1 ARG 367 HD2 0.02 0.05 -0.07 -0.04 3.22 3.18 2j5tH1 ARG 367 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13