============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 67.888 88.349 120.083 -99.200 -91.000 TYR 14 0.840 69.470 79.406 112.519 -99.200 -91.000 TYR 19 0.840 72.255 71.316 107.758 -99.200 -91.000 PHE 31 1.000 71.361 73.063 132.095 -99.200 -91.000 TYR 42 0.840 65.634 65.888 148.993 -99.200 -91.000 HIS 58 0.900 73.828 82.346 126.667 -99.200 -91.000 TYR 71 0.840 66.850 82.989 149.588 -99.200 -91.000 TYR 81 0.840 69.719 72.893 147.803 -99.200 -91.000 PHE 83 1.000 66.752 75.570 142.093 -99.200 -91.000 PHE 88 1.000 70.200 71.021 129.425 -99.200 -91.000 PHE 90 1.000 68.421 71.584 123.336 -99.200 -91.000 HIS 91 0.900 64.890 79.209 118.004 -99.200 -91.000 PHE 104 1.000 70.101 83.615 108.159 -99.200 -91.000 HIS 115 0.900 55.386 75.684 123.367 -99.200 -91.000 HIS 119 0.900 57.833 70.489 135.601 -99.200 -91.000 PHE 121 1.000 65.350 77.669 137.488 -99.200 -91.000 TRP 124 1.040 62.279 66.839 143.910 -99.200 -91.000 TRP6 124 1.020 63.232 67.152 141.766 -99.200 -91.000 TRP 135 1.040 62.205 78.217 142.359 -99.200 -91.000 TRP6 135 1.020 61.008 76.216 142.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8rJ1 LYS 1 HA 0.03 -0.04 0.19 -0.75 4.32 3.74 1n8rJ1 LYS 1 HB2 0.16 -0.03 -0.06 -0.04 1.87 1.90 1n8rJ1 LYS 1 HB3 0.09 -0.00 0.03 -0.04 1.79 1.87 1n8rJ1 LYS 1 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 1n8rJ1 LYS 1 HG3 0.08 0.01 0.00 -0.04 1.46 1.51 1n8rJ1 LYS 1 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1n8rJ1 LYS 1 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 1n8rJ1 LYS 1 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1n8rJ1 LYS 1 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1n8rJ1 PRO 2 HA 0.02 0.11 0.55 -0.51 4.44 4.61 1n8rJ1 PRO 2 HB2 -0.01 -0.12 0.02 -0.04 2.28 2.13 1n8rJ1 PRO 2 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1n8rJ1 PRO 2 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1n8rJ1 PRO 2 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 1n8rJ1 PRO 2 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1n8rJ1 PRO 2 HD3 0.02 0.17 0.19 -0.04 3.65 3.98 1n8rJ1 GLY 3 H 0.02 0.20 0.20 -0.55 8.43 8.31 1n8rJ1 GLY 3 HA2 0.09 0.11 0.45 -0.51 4.01 4.15 1n8rJ1 GLY 3 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 1n8rJ1 ALA 4 H 0.00 0.06 -0.17 -0.55 8.40 7.75 1n8rJ1 ALA 4 HA -0.02 0.05 0.31 -0.75 4.34 3.92 1n8rJ1 ALA 4 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1n8rJ1 MET 5 H -0.07 0.29 -0.55 -0.55 8.47 7.59 1n8rJ1 MET 5 HA -0.23 0.06 0.41 -0.75 4.52 4.00 1n8rJ1 MET 5 HB2 -0.42 0.14 0.00 -0.04 2.15 1.83 1n8rJ1 MET 5 HB3 -0.91 0.01 0.03 -0.04 2.03 1.11 1n8rJ1 MET 5 HG2 -0.20 -0.01 0.01 -0.04 2.63 2.39 1n8rJ1 MET 5 HG3 -0.12 -0.12 -0.01 -0.04 2.56 2.27 1n8rJ1 MET 5 HE3 -0.10 -0.00 0.00 -0.04 2.10 1.96 1n8rJ1 TYR 6 H 0.05 0.50 -0.07 -0.55 8.29 8.21 1n8rJ1 TYR 6 HA 0.01 0.26 1.05 -0.75 4.56 5.12 1n8rJ1 TYR 6 HB2 0.02 -0.05 -0.04 -0.04 3.06 2.95 1n8rJ1 TYR 6 HB3 0.04 -0.03 0.07 -0.04 2.98 3.01 1n8rJ1 TYR 6 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 1n8rJ1 TYR 6 HE2 -0.01 0.22 -0.03 -0.04 6.85 6.99 1n8rJ1 ARG 7 H 0.05 0.42 0.09 -0.55 8.46 8.46 1n8rJ1 ARG 7 HA 0.06 0.17 0.54 -0.75 4.34 4.35 1n8rJ1 ARG 7 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 1n8rJ1 ARG 7 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 1n8rJ1 ARG 7 HG2 0.00 0.12 -0.01 -0.04 1.67 1.74 1n8rJ1 ARG 7 HG3 -0.00 0.00 -0.19 -0.04 1.67 1.44 1n8rJ1 ARG 7 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 1n8rJ1 ARG 7 HD3 0.00 -0.10 -0.17 -0.04 3.22 2.91 1n8rJ1 ASN 8 H 0.02 0.12 -0.32 -0.55 8.53 7.80 1n8rJ1 ASN 8 HA -0.01 0.20 0.78 -0.75 4.76 4.97 1n8rJ1 ASN 8 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 1n8rJ1 ASN 8 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 1n8rJ1 ASN 8 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1n8rJ1 ASN 8 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1n8rJ1 SER 9 H -0.03 0.19 0.02 -0.55 8.46 8.10 1n8rJ1 SER 9 HA -0.01 0.23 0.73 -0.75 4.49 4.68 1n8rJ1 SER 9 HB2 -0.07 -0.00 0.05 -0.04 3.95 3.88 1n8rJ1 SER 9 HB3 -0.05 0.03 0.14 -0.04 3.93 4.00 1n8rJ1 SER 10 H 0.01 0.16 -0.52 -0.55 8.46 7.56 1n8rJ1 SER 10 HA 0.01 0.17 0.62 -0.75 4.49 4.54 1n8rJ1 SER 10 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1n8rJ1 SER 10 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.81 1n8rJ1 LYS 11 H 0.06 0.06 -0.17 -0.55 8.42 7.81 1n8rJ1 LYS 11 HA 0.04 0.14 0.70 -0.75 4.32 4.45 1n8rJ1 LYS 11 HB2 0.17 0.00 0.01 -0.04 1.87 2.01 1n8rJ1 LYS 11 HB3 0.08 0.08 0.07 -0.04 1.79 1.98 1n8rJ1 LYS 11 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1n8rJ1 LYS 11 HG3 0.04 -0.09 -0.06 -0.04 1.46 1.31 1n8rJ1 LYS 11 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1n8rJ1 LYS 11 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1n8rJ1 LYS 11 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1n8rJ1 LYS 11 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1n8rJ1 PRO 12 HA 0.07 0.04 0.40 -0.51 4.44 4.44 1n8rJ1 PRO 12 HB2 0.11 0.05 -0.09 -0.04 2.28 2.31 1n8rJ1 PRO 12 HB3 0.08 -0.00 0.09 -0.04 2.02 2.14 1n8rJ1 PRO 12 HG2 0.05 0.02 0.05 -0.04 2.03 2.11 1n8rJ1 PRO 12 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 1n8rJ1 PRO 12 HD2 0.04 0.09 0.14 -0.04 3.68 3.91 1n8rJ1 PRO 12 HD3 0.04 0.13 0.20 -0.04 3.65 3.99 1n8rJ1 ALA 13 H 0.11 0.07 0.14 -0.55 8.40 8.17 1n8rJ1 ALA 13 HA 0.29 0.09 0.46 -0.75 4.34 4.43 1n8rJ1 ALA 13 HB3 0.10 -0.00 0.07 -0.04 1.41 1.53 1n8rJ1 TYR 14 H 0.65 0.23 0.08 -0.55 8.29 8.70 1n8rJ1 TYR 14 HA 0.10 0.04 0.73 -0.75 4.56 4.68 1n8rJ1 TYR 14 HB2 0.04 0.10 -0.17 -0.04 3.06 3.00 1n8rJ1 TYR 14 HB3 -0.29 0.12 0.22 -0.04 2.98 2.98 1n8rJ1 TYR 14 HD2 -0.01 0.13 -0.03 -0.04 7.15 7.19 1n8rJ1 TYR 14 HE2 0.09 -0.01 -0.12 -0.04 6.85 6.77 1n8rJ1 THR 15 H 0.05 -0.03 0.10 -0.55 8.28 7.86 1n8rJ1 THR 15 HA -0.03 0.28 0.85 -0.75 4.39 4.74 1n8rJ1 THR 15 HB 0.08 0.04 0.13 -0.04 4.32 4.53 1n8rJ1 THR 15 HG23 0.23 0.03 -0.38 -0.04 1.22 1.06 1n8rJ1 ARG 16 H 0.01 -0.01 0.13 -0.55 8.46 8.04 1n8rJ1 ARG 16 HA -0.01 0.07 0.53 -0.75 4.34 4.17 1n8rJ1 ARG 16 HB2 0.29 0.04 0.18 -0.04 1.90 2.37 1n8rJ1 ARG 16 HB3 0.15 -0.01 0.08 -0.04 1.80 1.98 1n8rJ1 ARG 16 HG2 0.10 -0.10 0.12 -0.04 1.67 1.74 1n8rJ1 ARG 16 HG3 0.19 0.08 0.05 -0.04 1.67 1.95 1n8rJ1 ARG 16 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 1n8rJ1 ARG 16 HD3 0.06 0.04 -0.00 -0.04 3.22 3.28 1n8rJ1 ARG 17 H -0.06 0.25 0.35 -0.55 8.46 8.46 1n8rJ1 ARG 17 HA -0.08 0.16 0.50 -0.75 4.34 4.17 1n8rJ1 ARG 17 HB2 -0.06 -0.05 0.12 -0.04 1.90 1.87 1n8rJ1 ARG 17 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 1n8rJ1 ARG 17 HG2 -0.04 0.12 0.11 -0.04 1.67 1.82 1n8rJ1 ARG 17 HG3 -0.02 -0.02 0.17 -0.04 1.67 1.76 1n8rJ1 ARG 17 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.19 1n8rJ1 ARG 17 HD3 -0.03 -0.00 0.05 -0.04 3.22 3.20 1n8rJ1 GLU 18 H -0.20 0.00 -0.28 -0.55 8.60 7.58 1n8rJ1 GLU 18 HA -0.21 0.14 0.46 -0.75 4.29 3.92 1n8rJ1 GLU 18 HB2 -0.56 0.04 0.09 -0.04 2.09 1.62 1n8rJ1 GLU 18 HB3 -0.27 0.00 0.08 -0.04 1.99 1.76 1n8rJ1 GLU 18 HG2 -0.71 -0.02 -0.11 -0.04 2.34 1.46 1n8rJ1 GLU 18 HG3 -0.82 0.04 -0.05 -0.04 2.34 1.47 1n8rJ1 TYR 19 H -0.09 0.30 -0.52 -0.55 8.29 7.43 1n8rJ1 TYR 19 HA -0.01 0.19 0.84 -0.75 4.56 4.82 1n8rJ1 TYR 19 HB2 -0.02 0.04 -0.00 -0.04 3.06 3.04 1n8rJ1 TYR 19 HB3 0.01 -0.00 0.11 -0.04 2.98 3.06 1n8rJ1 TYR 19 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 1n8rJ1 TYR 19 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1n8rJ1 ILE 20 H -0.03 0.15 -0.09 -0.55 8.25 7.72 1n8rJ1 ILE 20 HA 0.05 0.16 0.89 -0.75 4.18 4.52 1n8rJ1 ILE 20 HB -0.13 -0.05 -0.02 -0.04 1.89 1.65 1n8rJ1 ILE 20 HG12 -0.19 0.08 -0.21 -0.04 1.49 1.12 1n8rJ1 ILE 20 HG13 -0.10 -0.01 -0.32 -0.04 1.21 0.74 1n8rJ1 ILE 20 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.65 1n8rJ1 ILE 20 HD13 -0.93 -0.04 -0.28 -0.04 0.88 -0.42 1n8rJ1 SER 21 H 0.04 0.23 0.14 -0.55 8.46 8.33 1n8rJ1 SER 21 HA -0.01 0.19 0.95 -0.75 4.49 4.86 1n8rJ1 SER 21 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 1n8rJ1 SER 21 HB3 0.01 0.05 -0.12 -0.04 3.93 3.83 1n8rJ1 GLY 22 H -0.00 0.13 0.13 -0.55 8.43 8.14 1n8rJ1 GLY 22 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 1n8rJ1 GLY 22 HA3 0.01 0.11 0.44 -0.51 4.01 4.07 1n8rJ1 ILE 23 H -0.02 -0.01 -0.19 -0.55 8.25 7.49 1n8rJ1 ILE 23 HA -0.03 0.16 0.41 -0.75 4.18 3.97 1n8rJ1 ILE 23 HB -0.04 -0.06 -0.00 -0.04 1.89 1.75 1n8rJ1 ILE 23 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.26 1n8rJ1 ILE 23 HG13 -0.03 -0.11 -0.37 -0.04 1.21 0.66 1n8rJ1 ILE 23 HG23 -0.06 0.06 -0.15 -0.04 0.93 0.73 1n8rJ1 ILE 23 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 1n8rJ1 PRO 24 HA -0.02 -0.01 0.40 -0.51 4.44 4.30 1n8rJ1 PRO 24 HB2 -0.08 -0.09 -0.06 -0.04 2.28 2.01 1n8rJ1 PRO 24 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1n8rJ1 PRO 24 HG2 -0.02 0.09 -0.37 -0.04 2.03 1.69 1n8rJ1 PRO 24 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.02 1n8rJ1 PRO 24 HD2 -0.06 -0.03 -0.02 -0.04 3.68 3.53 1n8rJ1 PRO 24 HD3 -0.02 0.45 0.17 -0.04 3.65 4.21 1n8rJ1 GLY 25 H -0.01 0.06 0.12 -0.55 8.43 8.06 1n8rJ1 GLY 25 HA2 -0.04 0.07 0.46 -0.51 4.01 3.99 1n8rJ1 GLY 25 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1n8rJ1 LYS 26 H -0.02 0.10 0.15 -0.55 8.42 8.09 1n8rJ1 LYS 26 HA -0.18 0.07 0.57 -0.75 4.32 4.03 1n8rJ1 LYS 26 HB2 -0.06 0.08 0.12 -0.04 1.87 1.97 1n8rJ1 LYS 26 HB3 0.04 0.06 0.15 -0.04 1.79 2.00 1n8rJ1 LYS 26 HG2 0.11 -0.22 -0.18 -0.04 1.46 1.13 1n8rJ1 LYS 26 HG3 0.14 -0.09 0.13 -0.04 1.46 1.60 1n8rJ1 LYS 26 HD2 0.11 -0.02 0.04 -0.04 1.69 1.78 1n8rJ1 LYS 26 HD3 0.06 0.04 0.06 -0.04 1.68 1.79 1n8rJ1 LYS 26 HE2 0.12 0.00 0.02 -0.04 2.99 3.09 1n8rJ1 LYS 26 HE3 0.31 0.15 -0.03 -0.04 2.99 3.38 1n8rJ1 LYS 27 H 0.74 0.06 0.12 -0.55 8.42 8.79 1n8rJ1 LYS 27 HA 0.10 0.22 0.58 -0.75 4.32 4.46 1n8rJ1 LYS 27 HB2 -0.08 -0.01 -0.04 -0.04 1.87 1.70 1n8rJ1 LYS 27 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 1n8rJ1 LYS 27 HG2 0.05 0.05 -0.04 -0.04 1.46 1.48 1n8rJ1 LYS 27 HG3 0.19 0.02 -0.03 -0.04 1.46 1.60 1n8rJ1 LYS 27 HD2 -0.38 -0.09 -0.03 -0.04 1.69 1.15 1n8rJ1 LYS 27 HD3 -0.09 0.01 0.01 -0.04 1.68 1.57 1n8rJ1 LYS 27 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1n8rJ1 LYS 27 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1n8rJ1 ILE 28 H 0.10 -0.01 -0.27 -0.55 8.25 7.52 1n8rJ1 ILE 28 HA -0.05 0.02 0.57 -0.75 4.18 3.98 1n8rJ1 ILE 28 HB 0.06 0.01 0.05 -0.04 1.89 1.97 1n8rJ1 ILE 28 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.27 1n8rJ1 ILE 28 HG13 0.02 -0.13 0.08 -0.04 1.21 1.14 1n8rJ1 ILE 28 HG23 -0.62 0.00 -0.23 -0.04 0.93 0.05 1n8rJ1 ILE 28 HD13 -0.16 0.02 0.01 -0.04 0.88 0.70 1n8rJ1 ALA 29 H -0.01 0.10 0.21 -0.55 8.40 8.15 1n8rJ1 ALA 29 HA 0.05 0.12 0.38 -0.75 4.34 4.14 1n8rJ1 ALA 29 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1n8rJ1 GLN 30 H -0.02 0.16 0.08 -0.55 8.47 8.14 1n8rJ1 GLN 30 HA 0.18 0.22 0.82 -0.75 4.36 4.83 1n8rJ1 GLN 30 HB2 0.09 0.00 -0.20 -0.04 2.15 2.00 1n8rJ1 GLN 30 HB3 0.13 0.03 0.13 -0.04 2.02 2.26 1n8rJ1 GLN 30 HG2 0.08 0.08 -0.14 -0.04 2.40 2.38 1n8rJ1 GLN 30 HG3 0.06 -0.22 -0.56 -0.04 2.39 1.63 1n8rJ1 GLN 30 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.96 1n8rJ1 GLN 30 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.59 1n8rJ1 PHE 31 H 0.32 0.05 0.19 -0.55 8.34 8.35 1n8rJ1 PHE 31 HA -0.03 0.16 0.91 -0.75 4.62 4.91 1n8rJ1 PHE 31 HB2 0.10 -0.04 0.11 -0.04 3.15 3.27 1n8rJ1 PHE 31 HB3 0.05 0.09 0.07 -0.04 3.06 3.23 1n8rJ1 PHE 31 HD2 -0.25 0.16 -0.12 -0.04 7.28 7.03 1n8rJ1 PHE 31 HE2 -0.78 0.28 -0.11 -0.04 7.38 6.73 1n8rJ1 PHE 31 HZ -0.70 -0.09 0.01 -0.04 7.32 6.49 1n8rJ1 ASP 32 H 0.22 -0.04 0.19 -0.55 8.40 8.23 1n8rJ1 ASP 32 HA 0.21 0.30 0.98 -0.75 4.63 5.37 1n8rJ1 ASP 32 HB2 0.14 -0.05 0.17 -0.04 2.71 2.93 1n8rJ1 ASP 32 HB3 0.14 0.07 0.04 -0.04 2.70 2.91 1n8rJ1 MET 33 H 0.25 0.62 0.32 -0.55 8.47 9.11 1n8rJ1 MET 33 HA 0.14 0.20 0.88 -0.75 4.52 4.99 1n8rJ1 MET 33 HB2 0.47 -0.05 0.00 -0.04 2.15 2.53 1n8rJ1 MET 33 HB3 0.29 -0.04 0.06 -0.04 2.03 2.30 1n8rJ1 MET 33 HG2 0.18 0.02 -0.15 -0.04 2.63 2.63 1n8rJ1 MET 33 HG3 0.19 -0.05 -0.77 -0.04 2.56 1.89 1n8rJ1 MET 33 HE3 0.11 0.04 -0.32 -0.04 2.10 1.88 1n8rJ1 GLY 34 H 0.06 0.14 0.15 -0.55 8.43 8.23 1n8rJ1 GLY 34 HA2 -0.48 0.08 0.34 -0.51 4.01 3.45 1n8rJ1 GLY 34 HA3 -0.60 0.14 0.58 -0.51 4.01 3.62 1n8rJ1 ASN 35 H -0.27 0.71 0.38 -0.55 8.53 8.81 1n8rJ1 ASN 35 HA -0.05 0.07 0.69 -0.75 4.76 4.72 1n8rJ1 ASN 35 HB2 0.04 0.04 0.20 -0.04 2.88 3.12 1n8rJ1 ASN 35 HB3 0.02 -0.14 0.16 -0.04 2.79 2.80 1n8rJ1 ASN 35 HD21 -0.03 0.13 -0.01 -0.04 7.03 7.08 1n8rJ1 ASN 35 HD22 -0.02 -0.10 0.05 -0.04 7.74 7.63 1n8rJ1 ASN 36 H 0.01 0.39 -0.01 -0.55 8.53 8.37 1n8rJ1 ASN 36 HA 0.04 0.18 0.42 -0.75 4.76 4.65 1n8rJ1 ASN 36 HB2 0.06 -0.01 0.05 -0.04 2.88 2.94 1n8rJ1 ASN 36 HB3 0.07 0.00 -0.13 -0.04 2.79 2.70 1n8rJ1 ASN 36 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 1n8rJ1 ASN 36 HD22 0.06 0.04 -0.16 -0.04 7.74 7.64 1n8rJ1 GLY 37 H 0.01 -0.02 -0.38 -0.55 8.43 7.49 1n8rJ1 GLY 37 HA2 0.01 0.09 0.50 -0.51 4.01 4.10 1n8rJ1 GLY 37 HA3 0.01 -0.04 0.24 -0.51 4.01 3.71 1n8rJ1 ALA 38 H 0.02 0.13 -0.28 -0.55 8.40 7.72 1n8rJ1 ALA 38 HA -0.01 0.07 0.58 -0.75 4.34 4.23 1n8rJ1 ALA 38 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1n8rJ1 GLY 39 H -0.03 0.07 0.13 -0.55 8.43 8.05 1n8rJ1 GLY 39 HA2 -0.08 0.24 0.72 -0.51 4.01 4.38 1n8rJ1 GLY 39 HA3 -0.06 0.01 0.24 -0.51 4.01 3.69 1n8rJ1 PRO 40 HA -0.27 0.01 0.32 -0.51 4.44 3.99 1n8rJ1 PRO 40 HB2 -0.41 0.02 0.19 -0.04 2.28 2.03 1n8rJ1 PRO 40 HB3 -1.35 0.04 0.10 -0.04 2.02 0.77 1n8rJ1 PRO 40 HG2 -0.74 0.03 0.05 -0.04 2.03 1.33 1n8rJ1 PRO 40 HG3 -1.23 0.06 0.02 -0.04 2.03 0.83 1n8rJ1 PRO 40 HD2 -0.23 0.08 0.13 -0.04 3.68 3.62 1n8rJ1 PRO 40 HD3 -0.25 0.20 0.18 -0.04 3.65 3.74 1n8rJ1 THR 41 H 0.04 0.46 0.42 -0.55 8.28 8.64 1n8rJ1 THR 41 HA -0.03 0.15 0.69 -0.75 4.39 4.45 1n8rJ1 THR 41 HB -0.10 -0.05 0.17 -0.04 4.32 4.31 1n8rJ1 THR 41 HG23 -0.06 -0.01 -0.15 -0.04 1.22 0.95 1n8rJ1 TYR 42 H 0.26 0.13 -0.38 -0.55 8.29 7.75 1n8rJ1 TYR 42 HA 0.06 0.21 0.88 -0.75 4.56 4.96 1n8rJ1 TYR 42 HB2 0.31 0.02 -0.04 -0.04 3.06 3.31 1n8rJ1 TYR 42 HB3 0.18 0.15 -0.13 -0.04 2.98 3.14 1n8rJ1 TYR 42 HD2 0.05 -0.12 -0.24 -0.04 7.15 6.80 1n8rJ1 TYR 42 HE2 0.04 0.13 -0.29 -0.04 6.85 6.69 1n8rJ1 PRO 43 HA 0.10 0.05 0.45 -0.51 4.44 4.53 1n8rJ1 PRO 43 HB2 0.09 -0.04 0.18 -0.04 2.28 2.48 1n8rJ1 PRO 43 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1n8rJ1 PRO 43 HG2 0.06 -0.03 0.19 -0.04 2.03 2.22 1n8rJ1 PRO 43 HG3 0.04 0.06 0.11 -0.04 2.03 2.21 1n8rJ1 PRO 43 HD2 0.21 0.14 0.27 -0.04 3.68 4.27 1n8rJ1 PRO 43 HD3 0.07 0.15 0.25 -0.04 3.65 4.07 1n8rJ1 ALA 44 H 0.17 0.37 0.20 -0.55 8.40 8.59 1n8rJ1 ALA 44 HA 0.10 0.72 0.97 -0.75 4.34 5.38 1n8rJ1 ALA 44 HB3 0.05 -0.04 -0.06 -0.04 1.41 1.32 1n8rJ1 GLN 45 H 0.05 0.21 0.04 -0.55 8.47 8.23 1n8rJ1 GLN 45 HA -0.20 0.21 0.92 -0.75 4.36 4.53 1n8rJ1 GLN 45 HB2 0.34 0.09 -0.04 -0.04 2.15 2.50 1n8rJ1 GLN 45 HB3 0.10 -0.09 0.25 -0.04 2.02 2.24 1n8rJ1 GLN 45 HG2 -0.29 0.01 -0.27 -0.04 2.40 1.81 1n8rJ1 GLN 45 HG3 -0.95 0.08 0.03 -0.04 2.39 1.51 1n8rJ1 GLN 45 HE21 0.48 -0.02 -0.01 -0.04 6.97 7.37 1n8rJ1 GLN 45 HE22 1.48 0.03 -0.02 -0.04 7.69 9.13 1n8rJ1 VAL 46 H -0.16 0.16 0.10 -0.55 8.24 7.79 1n8rJ1 VAL 46 HA 0.07 0.22 1.00 -0.75 4.13 4.67 1n8rJ1 VAL 46 HB -0.15 -0.08 -0.10 -0.04 2.12 1.75 1n8rJ1 VAL 46 HG13 0.32 0.01 -0.25 -0.04 0.97 1.01 1n8rJ1 VAL 46 HG23 -0.06 -0.03 -0.16 -0.04 0.95 0.66 1n8rJ1 GLU 47 H 0.22 0.76 0.39 -0.55 8.60 9.42 1n8rJ1 GLU 47 HA -0.10 0.18 1.01 -0.75 4.29 4.63 1n8rJ1 GLU 47 HB2 -0.14 -0.07 -0.05 -0.04 2.09 1.80 1n8rJ1 GLU 47 HB3 -0.26 0.05 0.11 -0.04 1.99 1.85 1n8rJ1 GLU 47 HG2 -0.26 0.06 -0.31 -0.04 2.34 1.79 1n8rJ1 GLU 47 HG3 -0.09 0.04 -0.21 -0.04 2.34 2.03 1n8rJ1 LEU 48 H -0.70 0.68 0.34 -0.55 8.37 8.14 1n8rJ1 LEU 48 HA -0.42 0.18 0.91 -0.75 4.35 4.27 1n8rJ1 LEU 48 HB2 -1.78 -0.00 -0.01 -0.04 1.64 -0.19 1n8rJ1 LEU 48 HB3 -0.52 -0.18 0.20 -0.04 1.64 1.11 1n8rJ1 LEU 48 HG -0.21 0.02 -0.24 -0.04 1.64 1.16 1n8rJ1 LEU 48 HD13 -0.18 0.02 -0.13 -0.04 0.93 0.59 1n8rJ1 LEU 48 HD23 -0.15 -0.00 -0.14 -0.04 0.89 0.55 1n8rJ1 VAL 49 H -0.11 0.73 0.29 -0.55 8.24 8.59 1n8rJ1 VAL 49 HA -0.04 0.25 1.12 -0.75 4.13 4.70 1n8rJ1 VAL 49 HB -0.02 -0.07 0.14 -0.04 2.12 2.13 1n8rJ1 VAL 49 HG13 0.01 0.08 -0.32 -0.04 0.97 0.69 1n8rJ1 VAL 49 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 1n8rJ1 VAL 50 H -0.06 0.36 0.21 -0.55 8.24 8.19 1n8rJ1 VAL 50 HA -0.05 0.10 0.46 -0.75 4.13 3.89 1n8rJ1 VAL 50 HB -0.05 0.04 0.02 -0.04 2.12 2.08 1n8rJ1 VAL 50 HG13 -0.04 -0.05 -0.22 -0.04 0.97 0.62 1n8rJ1 VAL 50 HG23 -0.08 -0.00 -0.06 -0.04 0.95 0.76 1n8rJ1 GLU 51 H -0.03 0.52 0.29 -0.55 8.60 8.84 1n8rJ1 GLU 51 HA -0.01 0.13 0.96 -0.75 4.29 4.61 1n8rJ1 GLU 51 HB2 -0.01 0.11 0.01 -0.04 2.09 2.15 1n8rJ1 GLU 51 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.04 1n8rJ1 GLU 51 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1n8rJ1 GLU 51 HG3 -0.01 -0.00 -0.15 -0.04 2.34 2.13 1n8rJ1 LYS 52 H -0.03 0.22 -0.08 -0.55 8.42 7.98 1n8rJ1 LYS 52 HA -0.03 0.15 0.67 -0.75 4.32 4.36 1n8rJ1 LYS 52 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.72 1n8rJ1 LYS 52 HB3 -0.03 0.09 0.07 -0.04 1.79 1.87 1n8rJ1 LYS 52 HG2 -0.02 0.17 -0.00 -0.04 1.46 1.57 1n8rJ1 LYS 52 HG3 -0.02 -0.18 -0.58 -0.04 1.46 0.65 1n8rJ1 LYS 52 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.66 1n8rJ1 LYS 52 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.60 1n8rJ1 LYS 52 HE2 -0.02 -0.17 0.03 -0.04 2.99 2.80 1n8rJ1 LYS 52 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1n8rJ1 PRO 53 HA -0.18 0.42 0.80 -0.51 4.44 4.97 1n8rJ1 PRO 53 HB2 -0.21 0.02 0.14 -0.04 2.28 2.19 1n8rJ1 PRO 53 HB3 -0.67 0.06 0.13 -0.04 2.02 1.50 1n8rJ1 PRO 53 HG2 -0.07 0.11 0.13 -0.04 2.03 2.17 1n8rJ1 PRO 53 HG3 -0.09 -0.29 0.22 -0.04 2.03 1.84 1n8rJ1 PRO 53 HD2 -0.05 0.15 0.25 -0.04 3.68 3.98 1n8rJ1 PRO 53 HD3 -0.03 0.15 0.23 -0.04 3.65 3.95 1n8rJ1 VAL 54 H -0.11 0.56 0.45 -0.55 8.24 8.59 1n8rJ1 VAL 54 HA -0.06 0.19 0.72 -0.75 4.13 4.23 1n8rJ1 VAL 54 HB -0.02 0.04 0.14 -0.04 2.12 2.23 1n8rJ1 VAL 54 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 1n8rJ1 VAL 54 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1n8rJ1 GLN 55 H -0.00 0.53 0.24 -0.55 8.47 8.69 1n8rJ1 GLN 55 HA 0.01 0.17 0.74 -0.75 4.36 4.53 1n8rJ1 GLN 55 HB2 0.07 0.16 0.10 -0.04 2.15 2.44 1n8rJ1 GLN 55 HB3 0.09 -0.10 -0.13 -0.04 2.02 1.85 1n8rJ1 GLN 55 HG2 0.00 -0.09 -0.30 -0.04 2.40 1.97 1n8rJ1 GLN 55 HG3 0.03 0.01 -0.66 -0.04 2.39 1.72 1n8rJ1 GLN 55 HE21 0.29 -0.09 -0.02 -0.04 6.97 7.10 1n8rJ1 GLN 55 HE22 0.18 0.53 0.08 -0.04 7.69 8.44 1n8rJ1 ILE 56 H 0.02 0.50 0.17 -0.55 8.25 8.39 1n8rJ1 ILE 56 HA 0.01 0.12 0.94 -0.75 4.18 4.49 1n8rJ1 ILE 56 HB -0.04 0.02 0.14 -0.04 1.89 1.98 1n8rJ1 ILE 56 HG12 -0.02 -0.00 -0.08 -0.04 1.49 1.34 1n8rJ1 ILE 56 HG13 -0.03 -0.01 -0.49 -0.04 1.21 0.65 1n8rJ1 ILE 56 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1n8rJ1 ILE 56 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1n8rJ1 ARG 57 H 0.02 0.19 0.11 -0.55 8.46 8.22 1n8rJ1 ARG 57 HA 0.06 0.23 0.61 -0.75 4.34 4.48 1n8rJ1 ARG 57 HB2 -0.02 -0.13 0.16 -0.04 1.90 1.87 1n8rJ1 ARG 57 HB3 0.02 0.05 0.14 -0.04 1.80 1.97 1n8rJ1 ARG 57 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1n8rJ1 ARG 57 HG3 0.05 -0.01 0.04 -0.04 1.67 1.70 1n8rJ1 ARG 57 HD2 -0.20 0.02 -0.06 -0.04 3.22 2.93 1n8rJ1 ARG 57 HD3 -0.06 0.04 -0.09 -0.04 3.22 3.07 1n8rJ1 HIS 58 H 0.30 0.74 0.42 -0.55 8.41 9.32 1n8rJ1 HIS 58 HA -0.06 0.05 0.38 -0.75 4.63 4.25 1n8rJ1 HIS 58 HB2 -0.04 -0.14 0.19 -0.04 3.26 3.24 1n8rJ1 HIS 58 HB3 -0.04 0.12 0.17 -0.04 3.20 3.42 1n8rJ1 HIS 58 HD2 -0.05 0.13 0.32 -0.04 6.97 7.32 1n8rJ1 HIS 58 HE1 -0.02 0.16 0.02 -0.04 7.75 7.86 1n8rJ1 ASN 59 H -0.30 0.05 -0.55 -0.55 8.53 7.18 1n8rJ1 ASN 59 HA -0.34 0.07 0.35 -0.75 4.76 4.10 1n8rJ1 ASN 59 HB2 -0.10 -0.08 0.09 -0.04 2.88 2.75 1n8rJ1 ASN 59 HB3 -0.13 0.08 0.02 -0.04 2.79 2.72 1n8rJ1 ASN 59 HD21 -0.07 0.07 0.02 -0.04 7.03 7.02 1n8rJ1 ASN 59 HD22 -0.07 0.07 0.02 -0.04 7.74 7.72 1n8rJ1 ALA 60 H -0.06 0.15 -0.00 -0.55 8.40 7.93 1n8rJ1 ALA 60 HA -0.03 0.08 0.48 -0.75 4.34 4.12 1n8rJ1 ALA 60 HB3 -0.02 0.05 0.17 -0.04 1.41 1.58 1n8rJ1 LEU 61 H -0.05 0.37 -0.34 -0.55 8.37 7.80 1n8rJ1 LEU 61 HA -0.06 0.04 0.37 -0.75 4.35 3.95 1n8rJ1 LEU 61 HB2 -0.07 0.05 0.12 -0.04 1.64 1.69 1n8rJ1 LEU 61 HB3 -0.18 0.01 -0.03 -0.04 1.64 1.40 1n8rJ1 LEU 61 HG -0.15 0.04 -0.07 -0.04 1.64 1.42 1n8rJ1 LEU 61 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.61 1n8rJ1 LEU 61 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.53 1n8rJ1 GLU 62 H -0.06 0.56 -0.10 -0.55 8.60 8.45 1n8rJ1 GLU 62 HA -0.03 -0.04 0.43 -0.75 4.29 3.90 1n8rJ1 GLU 62 HB2 -0.04 -0.06 -0.15 -0.04 2.09 1.80 1n8rJ1 GLU 62 HB3 -0.06 0.15 0.13 -0.04 1.99 2.17 1n8rJ1 GLU 62 HG2 -0.02 0.12 0.07 -0.04 2.34 2.47 1n8rJ1 GLU 62 HG3 -0.01 -0.05 -0.17 -0.04 2.34 2.07 1n8rJ1 ALA 63 H -0.02 0.45 -0.10 -0.55 8.40 8.18 1n8rJ1 ALA 63 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1n8rJ1 ALA 63 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1n8rJ1 ALA 64 H 0.04 0.61 -0.15 -0.55 8.40 8.36 1n8rJ1 ALA 64 HA 0.06 0.07 0.46 -0.75 4.34 4.18 1n8rJ1 ALA 64 HB3 0.16 0.01 0.06 -0.04 1.41 1.59 1n8rJ1 ARG 65 H 0.17 0.79 -0.01 -0.55 8.46 8.86 1n8rJ1 ARG 65 HA 0.06 -0.04 0.31 -0.75 4.34 3.92 1n8rJ1 ARG 65 HB2 0.22 0.12 0.13 -0.04 1.90 2.33 1n8rJ1 ARG 65 HB3 0.07 0.00 0.14 -0.04 1.80 1.98 1n8rJ1 ARG 65 HG2 0.21 -0.13 -0.05 -0.04 1.67 1.66 1n8rJ1 ARG 65 HG3 0.24 0.01 -0.02 -0.04 1.67 1.86 1n8rJ1 ARG 65 HD2 0.04 0.04 -0.11 -0.04 3.22 3.15 1n8rJ1 ARG 65 HD3 -0.07 0.03 0.04 -0.04 3.22 3.17 1n8rJ1 VAL 66 H 0.05 0.71 -0.08 -0.55 8.24 8.37 1n8rJ1 VAL 66 HA 0.05 -0.07 0.40 -0.75 4.13 3.76 1n8rJ1 VAL 66 HB 0.02 0.10 0.20 -0.04 2.12 2.40 1n8rJ1 VAL 66 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1n8rJ1 VAL 66 HG23 0.02 0.06 0.12 -0.04 0.95 1.11 1n8rJ1 ALA 67 H 0.03 0.63 -0.14 -0.55 8.40 8.38 1n8rJ1 ALA 67 HA 0.02 -0.04 0.27 -0.75 4.34 3.83 1n8rJ1 ALA 67 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1n8rJ1 ALA 68 H 0.04 0.38 -0.56 -0.55 8.40 7.71 1n8rJ1 ALA 68 HA -0.01 0.13 0.71 -0.75 4.34 4.42 1n8rJ1 ALA 68 HB3 0.10 -0.03 0.06 -0.04 1.41 1.50 1n8rJ1 ASN 69 H 0.06 0.71 0.18 -0.55 8.53 8.94 1n8rJ1 ASN 69 HA -0.33 -0.02 0.46 -0.75 4.76 4.12 1n8rJ1 ASN 69 HB2 0.24 0.01 0.06 -0.04 2.88 3.15 1n8rJ1 ASN 69 HB3 0.09 0.07 0.07 -0.04 2.79 2.98 1n8rJ1 ASN 69 HD21 0.13 -0.03 -0.06 -0.04 7.03 7.03 1n8rJ1 ASN 69 HD22 0.10 0.04 -0.12 -0.04 7.74 7.72 1n8rJ1 ARG 70 H 0.01 0.87 0.06 -0.55 8.46 8.85 1n8rJ1 ARG 70 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 1n8rJ1 ARG 70 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 1n8rJ1 ARG 70 HB3 0.03 0.08 -0.10 -0.04 1.80 1.76 1n8rJ1 ARG 70 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 1n8rJ1 ARG 70 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1n8rJ1 ARG 70 HD2 0.03 0.04 -0.13 -0.04 3.22 3.12 1n8rJ1 ARG 70 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.11 1n8rJ1 TYR 71 H 0.03 0.18 -0.99 -0.55 8.29 6.95 1n8rJ1 TYR 71 HA -0.09 0.13 0.58 -0.75 4.56 4.43 1n8rJ1 TYR 71 HB2 -0.09 0.09 0.05 -0.04 3.06 3.08 1n8rJ1 TYR 71 HB3 -0.16 0.23 0.12 -0.04 2.98 3.13 1n8rJ1 TYR 71 HD2 -0.16 0.01 -0.12 -0.04 7.15 6.84 1n8rJ1 TYR 71 HE2 -0.12 0.05 -0.04 -0.04 6.85 6.70 1n8rJ1 VAL 72 H -0.22 0.30 -0.10 -0.55 8.24 7.67 1n8rJ1 VAL 72 HA -0.51 -0.02 0.32 -0.75 4.13 3.16 1n8rJ1 VAL 72 HB -0.61 0.09 0.13 -0.04 2.12 1.69 1n8rJ1 VAL 72 HG13 -0.43 0.12 -0.05 -0.04 0.97 0.57 1n8rJ1 VAL 72 HG23 -1.01 -0.05 -0.01 -0.04 0.95 -0.15 1n8rJ1 GLN 73 H -0.30 0.23 -1.72 -0.55 8.47 6.14 1n8rJ1 GLN 73 HA -0.12 -0.11 0.68 -0.75 4.36 4.06 1n8rJ1 GLN 73 HB2 -0.11 0.34 0.02 -0.04 2.15 2.37 1n8rJ1 GLN 73 HB3 -0.09 -0.05 0.17 -0.04 2.02 2.01 1n8rJ1 GLN 73 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 1n8rJ1 GLN 73 HG3 -0.02 -0.21 -0.19 -0.04 2.39 1.93 1n8rJ1 GLN 73 HE21 0.04 -0.02 -0.18 -0.04 6.97 6.77 1n8rJ1 GLN 73 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.52 1n8rJ1 ASN 74 H -0.30 0.13 -0.52 -0.55 8.53 7.29 1n8rJ1 ASN 74 HA -0.22 0.14 0.57 -0.75 4.76 4.49 1n8rJ1 ASN 74 HB2 -0.80 0.25 -0.02 -0.04 2.88 2.26 1n8rJ1 ASN 74 HB3 -0.38 -0.06 -0.07 -0.04 2.79 2.24 1n8rJ1 ASN 74 HD21 -0.08 -0.04 0.05 -0.04 7.03 6.92 1n8rJ1 ASN 74 HD22 -0.20 0.09 0.12 -0.04 7.74 7.71 1n8rJ1 SER 75 H -0.17 -0.13 0.12 -0.55 8.46 7.73 1n8rJ1 SER 75 HA -0.06 0.20 0.84 -0.75 4.49 4.72 1n8rJ1 SER 75 HB2 -0.07 0.26 0.13 -0.04 3.95 4.23 1n8rJ1 SER 75 HB3 0.05 -0.10 0.11 -0.04 3.93 3.95 1n8rJ1 GLY 76 H -0.06 -0.11 0.06 -0.55 8.43 7.77 1n8rJ1 GLY 76 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 1n8rJ1 GLY 76 HA3 0.00 0.24 0.81 -0.51 4.01 4.56 1n8rJ1 ALA 77 H -0.00 0.17 0.13 -0.55 8.40 8.16 1n8rJ1 ALA 77 HA 0.03 0.09 0.36 -0.75 4.34 4.06 1n8rJ1 ALA 77 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1n8rJ1 ALA 78 H 0.01 0.01 -0.44 -0.55 8.40 7.44 1n8rJ1 ALA 78 HA -0.02 0.22 0.84 -0.75 4.34 4.63 1n8rJ1 ALA 78 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1n8rJ1 ALA 79 H 0.06 0.55 -0.29 -0.55 8.40 8.17 1n8rJ1 ALA 79 HA 0.04 0.06 0.37 -0.75 4.34 4.06 1n8rJ1 ALA 79 HB3 0.20 -0.01 -0.24 -0.04 1.41 1.32 1n8rJ1 ASN 80 H 0.10 0.14 0.14 -0.55 8.53 8.36 1n8rJ1 ASN 80 HA 0.06 0.18 0.80 -0.75 4.76 5.06 1n8rJ1 ASN 80 HB2 0.06 0.02 0.13 -0.04 2.88 3.05 1n8rJ1 ASN 80 HB3 0.13 -0.04 0.28 -0.04 2.79 3.12 1n8rJ1 ASN 80 HD21 -0.08 0.02 -0.01 -0.04 7.03 6.93 1n8rJ1 ASN 80 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 1n8rJ1 TYR 81 H -0.23 0.43 0.21 -0.55 8.29 8.15 1n8rJ1 TYR 81 HA -0.23 0.20 0.63 -0.75 4.56 4.41 1n8rJ1 TYR 81 HB2 -0.13 0.08 0.17 -0.04 3.06 3.14 1n8rJ1 TYR 81 HB3 -0.05 0.02 -0.21 -0.04 2.98 2.69 1n8rJ1 TYR 81 HD2 -0.05 -0.04 -0.40 -0.04 7.15 6.62 1n8rJ1 TYR 81 HE2 -0.05 0.02 -0.18 -0.04 6.85 6.60 1n8rJ1 LYS 82 H 0.02 0.41 0.31 -0.55 8.42 8.60 1n8rJ1 LYS 82 HA 0.03 0.18 0.80 -0.75 4.32 4.58 1n8rJ1 LYS 82 HB2 0.21 0.08 -0.05 -0.04 1.87 2.06 1n8rJ1 LYS 82 HB3 0.05 0.11 -0.10 -0.04 1.79 1.82 1n8rJ1 LYS 82 HG2 -0.21 -0.10 -0.04 -0.04 1.46 1.07 1n8rJ1 LYS 82 HG3 0.38 -0.02 -0.05 -0.04 1.46 1.72 1n8rJ1 LYS 82 HD2 0.14 0.11 -0.27 -0.04 1.69 1.64 1n8rJ1 LYS 82 HD3 -0.04 -0.15 -0.35 -0.04 1.68 1.09 1n8rJ1 LYS 82 HE2 -0.11 0.02 -0.06 -0.04 2.99 2.80 1n8rJ1 LYS 82 HE3 -0.19 -0.08 -0.10 -0.04 2.99 2.58 1n8rJ1 PHE 83 H 0.42 0.43 0.05 -0.55 8.34 8.68 1n8rJ1 PHE 83 HA 0.23 0.17 0.97 -0.75 4.62 5.24 1n8rJ1 PHE 83 HB2 0.34 -0.05 -0.13 -0.04 3.15 3.26 1n8rJ1 PHE 83 HB3 0.22 -0.04 -0.02 -0.04 3.06 3.19 1n8rJ1 PHE 83 HD2 0.10 0.00 -0.09 -0.04 7.28 7.25 1n8rJ1 PHE 83 HE2 0.17 -0.00 -0.14 -0.04 7.38 7.37 1n8rJ1 PHE 83 HZ 0.25 0.03 -0.18 -0.04 7.32 7.39 1n8rJ1 ARG 84 H 0.08 0.62 0.34 -0.55 8.46 8.95 1n8rJ1 ARG 84 HA 0.15 0.44 1.17 -0.75 4.34 5.34 1n8rJ1 ARG 84 HB2 0.35 -0.01 0.09 -0.04 1.90 2.29 1n8rJ1 ARG 84 HB3 0.27 0.01 -0.09 -0.04 1.80 1.95 1n8rJ1 ARG 84 HG2 0.31 0.06 -0.06 -0.04 1.67 1.94 1n8rJ1 ARG 84 HG3 0.59 -0.06 -0.45 -0.04 1.67 1.71 1n8rJ1 ARG 84 HD2 0.27 -0.00 -0.08 -0.04 3.22 3.37 1n8rJ1 ARG 84 HD3 0.27 0.00 -0.10 -0.04 3.22 3.36 1n8rJ1 ILE 85 H 0.04 0.52 0.25 -0.55 8.25 8.51 1n8rJ1 ILE 85 HA -0.33 0.33 1.04 -0.75 4.18 4.46 1n8rJ1 ILE 85 HB -0.28 -0.06 0.10 -0.04 1.89 1.61 1n8rJ1 ILE 85 HG12 -0.37 -0.00 -0.09 -0.04 1.49 0.98 1n8rJ1 ILE 85 HG13 -0.81 -0.00 0.08 -0.04 1.21 0.44 1n8rJ1 ILE 85 HG23 -0.45 0.03 0.24 -0.04 0.93 0.72 1n8rJ1 ILE 85 HD13 -0.66 -0.01 0.01 -0.04 0.88 0.18 1n8rJ1 ARG 86 H -0.06 0.37 0.08 -0.55 8.46 8.30 1n8rJ1 ARG 86 HA 0.25 0.13 0.60 -0.75 4.34 4.57 1n8rJ1 ARG 86 HB2 0.10 -0.03 0.05 -0.04 1.90 1.99 1n8rJ1 ARG 86 HB3 0.16 -0.02 0.01 -0.04 1.80 1.91 1n8rJ1 ARG 86 HG2 -0.03 0.07 0.01 -0.04 1.67 1.69 1n8rJ1 ARG 86 HG3 -0.01 0.16 0.04 -0.04 1.67 1.82 1n8rJ1 ARG 86 HD2 0.17 -0.01 -0.19 -0.04 3.22 3.14 1n8rJ1 ARG 86 HD3 0.32 -0.02 -0.29 -0.04 3.22 3.19 1n8rJ1 LYS 87 H -0.07 0.10 -0.13 -0.55 8.42 7.76 1n8rJ1 LYS 87 HA 0.23 0.22 0.97 -0.75 4.32 4.99 1n8rJ1 LYS 87 HB2 -0.10 -0.03 -0.01 -0.04 1.87 1.69 1n8rJ1 LYS 87 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.69 1n8rJ1 LYS 87 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1n8rJ1 LYS 87 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.24 1n8rJ1 LYS 87 HD2 0.08 0.02 -0.00 -0.04 1.69 1.74 1n8rJ1 LYS 87 HD3 0.08 0.12 -0.22 -0.04 1.68 1.62 1n8rJ1 LYS 87 HE2 -0.06 0.09 -0.08 -0.04 2.99 2.90 1n8rJ1 LYS 87 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1n8rJ1 PHE 88 H 0.27 0.20 0.18 -0.55 8.34 8.43 1n8rJ1 PHE 88 HA 0.03 0.24 0.88 -0.75 4.62 5.01 1n8rJ1 PHE 88 HB2 -0.57 -0.04 0.04 -0.04 3.15 2.54 1n8rJ1 PHE 88 HB3 -0.76 0.04 -0.10 -0.04 3.06 2.21 1n8rJ1 PHE 88 HD2 -0.23 -0.03 -0.26 -0.04 7.28 6.71 1n8rJ1 PHE 88 HE2 -0.51 0.02 -0.10 -0.04 7.38 6.75 1n8rJ1 PHE 88 HZ -0.78 -0.05 -0.05 -0.04 7.32 6.40 1n8rJ1 PRO 89 HA -0.03 0.06 -0.06 -0.51 4.44 3.90 1n8rJ1 PRO 89 HB2 -0.05 -0.01 -0.23 -0.04 2.28 1.94 1n8rJ1 PRO 89 HB3 -0.00 -0.01 -0.13 -0.04 2.02 1.84 1n8rJ1 PRO 89 HG2 -0.09 0.09 0.10 -0.04 2.03 2.09 1n8rJ1 PRO 89 HG3 -0.00 -0.04 0.07 -0.04 2.03 2.01 1n8rJ1 PRO 89 HD2 -0.02 0.14 0.14 -0.04 3.68 3.90 1n8rJ1 PRO 89 HD3 -0.02 0.15 0.10 -0.04 3.65 3.83 1n8rJ1 PHE 90 H 0.10 0.16 0.40 -0.55 8.34 8.45 1n8rJ1 PHE 90 HA 0.05 0.18 0.79 -0.75 4.62 4.88 1n8rJ1 PHE 90 HB2 0.08 -0.03 0.17 -0.04 3.15 3.33 1n8rJ1 PHE 90 HB3 0.06 -0.03 0.07 -0.04 3.06 3.11 1n8rJ1 PHE 90 HD2 0.04 0.02 0.08 -0.04 7.28 7.37 1n8rJ1 PHE 90 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.32 1n8rJ1 PHE 90 HZ -0.24 0.01 -0.02 -0.04 7.32 7.03 1n8rJ1 HIS 91 H 0.26 0.27 0.26 -0.55 8.41 8.66 1n8rJ1 HIS 91 HA 0.13 0.20 0.70 -0.75 4.63 4.90 1n8rJ1 HIS 91 HB2 0.11 -0.11 0.14 -0.04 3.26 3.36 1n8rJ1 HIS 91 HB3 0.08 -0.07 0.12 -0.04 3.20 3.28 1n8rJ1 HIS 91 HD2 0.14 -0.05 0.01 -0.04 6.97 7.03 1n8rJ1 HIS 91 HE1 0.09 0.03 -0.10 -0.04 7.75 7.72 1n8rJ1 VAL 92 H -0.06 0.52 0.45 -0.55 8.24 8.60 1n8rJ1 VAL 92 HA -0.05 0.09 0.58 -0.75 4.13 3.99 1n8rJ1 VAL 92 HB -0.15 -0.02 0.07 -0.04 2.12 1.97 1n8rJ1 VAL 92 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1n8rJ1 VAL 92 HG23 -0.10 0.03 0.02 -0.04 0.95 0.85 1n8rJ1 ILE 93 H -0.07 0.68 0.30 -0.55 8.25 8.62 1n8rJ1 ILE 93 HA -0.03 0.18 1.00 -0.75 4.18 4.59 1n8rJ1 ILE 93 HB -0.27 0.10 -0.06 -0.04 1.89 1.61 1n8rJ1 ILE 93 HG12 -0.14 0.09 -0.51 -0.04 1.49 0.89 1n8rJ1 ILE 93 HG13 -0.36 -0.07 -0.14 -0.04 1.21 0.61 1n8rJ1 ILE 93 HG23 0.04 0.04 -0.21 -0.04 0.93 0.75 1n8rJ1 ILE 93 HD13 -0.35 -0.01 -0.24 -0.04 0.88 0.24 1n8rJ1 ARG 94 H -0.00 0.15 0.08 -0.55 8.46 8.13 1n8rJ1 ARG 94 HA -0.01 0.22 0.77 -0.75 4.34 4.56 1n8rJ1 ARG 94 HB2 -0.19 -0.04 -0.16 -0.04 1.90 1.47 1n8rJ1 ARG 94 HB3 -0.14 0.04 -0.48 -0.04 1.80 1.17 1n8rJ1 ARG 94 HG2 -0.08 0.02 -0.29 -0.04 1.67 1.28 1n8rJ1 ARG 94 HG3 -0.21 -0.01 -0.03 -0.04 1.67 1.37 1n8rJ1 ARG 94 HD2 -0.80 -0.09 -0.10 -0.04 3.22 2.19 1n8rJ1 ARG 94 HD3 -0.89 0.18 -0.23 -0.04 3.22 2.23 1n8rJ1 GLU 95 H -0.02 0.31 0.22 -0.55 8.60 8.56 1n8rJ1 GLU 95 HA 0.05 0.10 0.59 -0.75 4.29 4.28 1n8rJ1 GLU 95 HB2 0.20 0.10 -0.08 -0.04 2.09 2.27 1n8rJ1 GLU 95 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 1n8rJ1 GLU 95 HG2 0.03 -0.07 -0.36 -0.04 2.34 1.90 1n8rJ1 GLU 95 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 1n8rJ1 ASN 96 H -0.02 0.18 0.07 -0.55 8.53 8.21 1n8rJ1 ASN 96 HA -0.02 0.20 0.87 -0.75 4.76 5.06 1n8rJ1 ASN 96 HB2 -0.03 0.15 0.12 -0.04 2.88 3.08 1n8rJ1 ASN 96 HB3 -0.02 -0.08 0.23 -0.04 2.79 2.87 1n8rJ1 ASN 96 HD21 0.00 0.37 0.07 -0.04 7.03 7.43 1n8rJ1 ASN 96 HD22 -0.01 -0.14 0.07 -0.04 7.74 7.63 1n8rJ1 LYS 97 H 0.01 0.34 -0.18 -0.55 8.42 8.03 1n8rJ1 LYS 97 HA 0.01 0.18 0.51 -0.75 4.32 4.26 1n8rJ1 LYS 97 HB2 0.01 0.01 0.04 -0.04 1.87 1.90 1n8rJ1 LYS 97 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.66 1n8rJ1 LYS 97 HG2 0.01 0.04 0.08 -0.04 1.46 1.56 1n8rJ1 LYS 97 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1n8rJ1 LYS 97 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 1n8rJ1 LYS 97 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 1n8rJ1 LYS 97 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1n8rJ1 LYS 97 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1n8rJ1 ASP 109 HA 0.01 -0.17 0.20 -0.75 4.63 3.91 1n8rJ1 ASP 109 HB2 0.01 -0.01 0.28 -0.04 2.71 2.96 1n8rJ1 ASP 109 HB3 0.01 -0.05 0.55 -0.04 2.70 3.17 1n8rJ1 GLY 110 H 0.01 -0.11 -0.11 -0.55 8.43 7.67 1n8rJ1 GLY 110 HA2 0.00 0.17 0.58 -0.51 4.01 4.26 1n8rJ1 GLY 110 HA3 0.00 -0.06 0.37 -0.51 4.01 3.82 1n8rJ1 MET 111 H 0.00 0.13 0.12 -0.55 8.47 8.18 1n8rJ1 MET 111 HA 0.01 0.25 0.73 -0.75 4.52 4.76 1n8rJ1 MET 111 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1n8rJ1 MET 111 HB3 0.01 -0.00 0.14 -0.04 2.03 2.14 1n8rJ1 MET 111 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.53 1n8rJ1 MET 111 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1n8rJ1 MET 111 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 1n8rJ1 ARG 112 H 0.01 -0.20 -0.24 -0.55 8.46 7.47 1n8rJ1 ARG 112 HA 0.01 0.07 0.57 -0.75 4.34 4.23 1n8rJ1 ARG 112 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1n8rJ1 ARG 112 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 1n8rJ1 ARG 112 HG2 0.02 0.09 -0.30 -0.04 1.67 1.43 1n8rJ1 ARG 112 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1n8rJ1 ARG 112 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1n8rJ1 ARG 112 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1n8rJ1 ALA 113 H 0.02 0.06 0.13 -0.55 8.40 8.06 1n8rJ1 ALA 113 HA 0.04 -0.03 0.32 -0.75 4.34 3.91 1n8rJ1 ALA 113 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1n8rJ1 PRO 114 HA 0.03 0.24 0.39 -0.51 4.44 4.58 1n8rJ1 PRO 114 HB2 0.01 -0.06 -0.00 -0.04 2.28 2.19 1n8rJ1 PRO 114 HB3 0.02 0.03 -0.09 -0.04 2.02 1.93 1n8rJ1 PRO 114 HG2 0.06 -0.04 -0.11 -0.04 2.03 1.89 1n8rJ1 PRO 114 HG3 0.03 0.07 0.01 -0.04 2.03 2.09 1n8rJ1 PRO 114 HD2 0.05 -0.04 0.06 -0.04 3.68 3.71 1n8rJ1 PRO 114 HD3 0.03 0.22 -0.35 -0.04 3.65 3.51 1n8rJ1 PHE 115 H 0.19 0.03 -0.28 -0.55 8.34 7.72 1n8rJ1 PHE 115 HA -0.02 -0.06 0.38 -0.75 4.62 4.16 1n8rJ1 PHE 115 HB2 -0.01 -0.08 0.08 -0.04 3.15 3.10 1n8rJ1 PHE 115 HB3 0.00 0.05 0.09 -0.04 3.06 3.17 1n8rJ1 PHE 115 HD2 -0.02 0.02 -0.03 -0.04 7.28 7.21 1n8rJ1 PHE 115 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.26 1n8rJ1 PHE 115 HZ -0.25 -0.03 -0.05 -0.04 7.32 6.95 1n8rJ1 GLY 116 H -0.35 -0.04 0.12 -0.55 8.43 7.62 1n8rJ1 GLY 116 HA2 -0.06 0.13 0.25 -0.51 4.01 3.82 1n8rJ1 GLY 116 HA3 -0.15 -0.19 0.08 -0.51 4.01 3.24 1n8rJ1 LYS 117 H -0.03 0.42 0.34 -0.55 8.42 8.60 1n8rJ1 LYS 117 HA 0.04 0.22 0.90 -0.75 4.32 4.72 1n8rJ1 LYS 117 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 1n8rJ1 LYS 117 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 1n8rJ1 LYS 117 HG2 0.01 -0.01 0.22 -0.04 1.46 1.64 1n8rJ1 LYS 117 HG3 0.02 0.08 -0.12 -0.04 1.46 1.39 1n8rJ1 LYS 117 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1n8rJ1 LYS 117 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1n8rJ1 LYS 117 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1n8rJ1 LYS 117 HE3 0.02 0.06 0.00 -0.04 2.99 3.03 1n8rJ1 PRO 118 HA 0.01 0.02 0.39 -0.51 4.44 4.35 1n8rJ1 PRO 118 HB2 0.02 0.17 0.00 -0.04 2.28 2.43 1n8rJ1 PRO 118 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 1n8rJ1 PRO 118 HG2 0.08 0.09 0.01 -0.04 2.03 2.17 1n8rJ1 PRO 118 HG3 0.15 -0.03 -0.05 -0.04 2.03 2.06 1n8rJ1 PRO 118 HD2 0.06 0.13 0.20 -0.04 3.68 4.04 1n8rJ1 PRO 118 HD3 0.10 0.16 0.19 -0.04 3.65 4.07 1n8rJ1 VAL 119 H -0.04 0.50 0.53 -0.55 8.24 8.68 1n8rJ1 VAL 119 HA -0.01 0.16 0.89 -0.75 4.13 4.41 1n8rJ1 VAL 119 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 1n8rJ1 VAL 119 HG13 0.02 0.11 -0.03 -0.04 0.97 1.02 1n8rJ1 VAL 119 HG23 -0.07 -0.00 -0.15 -0.04 0.95 0.69 1n8rJ1 GLY 120 H -0.08 0.29 0.37 -0.55 8.43 8.47 1n8rJ1 GLY 120 HA2 -0.08 0.12 0.46 -0.51 4.01 4.01 1n8rJ1 GLY 120 HA3 -0.07 0.01 0.42 -0.51 4.01 3.86 1n8rJ1 THR 121 H -0.11 0.17 0.25 -0.55 8.28 8.04 1n8rJ1 THR 121 HA -0.06 0.28 0.80 -0.75 4.39 4.65 1n8rJ1 THR 121 HB -0.08 0.10 -0.20 -0.04 4.32 4.11 1n8rJ1 THR 121 HG23 -0.12 0.01 -0.26 -0.04 1.22 0.82 1n8rJ1 ALA 122 H 0.05 0.67 0.15 -0.55 8.40 8.72 1n8rJ1 ALA 122 HA 0.05 0.10 0.82 -0.75 4.34 4.55 1n8rJ1 ALA 122 HB3 0.07 -0.01 -0.31 -0.04 1.41 1.12 1n8rJ1 ALA 123 H 0.03 0.65 0.22 -0.55 8.40 8.74 1n8rJ1 ALA 123 HA 0.08 0.06 1.00 -0.75 4.34 4.73 1n8rJ1 ALA 123 HB3 -0.00 0.01 -0.20 -0.04 1.41 1.17 1n8rJ1 ARG 124 H 0.10 0.14 0.19 -0.55 8.46 8.33 1n8rJ1 ARG 124 HA -0.01 0.29 0.90 -0.75 4.34 4.77 1n8rJ1 ARG 124 HB2 0.05 -0.06 0.19 -0.04 1.90 2.04 1n8rJ1 ARG 124 HB3 0.02 0.02 -0.05 -0.04 1.80 1.76 1n8rJ1 ARG 124 HG2 -0.06 0.09 -0.09 -0.04 1.67 1.56 1n8rJ1 ARG 124 HG3 -0.07 -0.07 -0.06 -0.04 1.67 1.43 1n8rJ1 ARG 124 HD2 -0.17 -0.06 -0.02 -0.04 3.22 2.93 1n8rJ1 ARG 124 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.07 1n8rJ1 VAL 125 H -0.04 0.72 0.35 -0.55 8.24 8.72 1n8rJ1 VAL 125 HA 0.03 0.16 0.97 -0.75 4.13 4.54 1n8rJ1 VAL 125 HB -0.05 -0.01 0.05 -0.04 2.12 2.07 1n8rJ1 VAL 125 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.69 1n8rJ1 VAL 125 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 1n8rJ1 HIS 126 H 0.12 0.16 0.10 -0.55 8.41 8.24 1n8rJ1 HIS 126 HA -0.02 0.07 0.80 -0.75 4.63 4.72 1n8rJ1 HIS 126 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.26 1n8rJ1 HIS 126 HB3 -0.02 0.14 -0.05 -0.04 3.20 3.23 1n8rJ1 HIS 126 HD2 -0.01 0.02 0.02 -0.04 6.97 6.95 1n8rJ1 HIS 126 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.62 1n8rJ1 GLY 127 H -0.03 0.09 -0.02 -0.55 8.43 7.93 1n8rJ1 GLY 127 HA2 -0.01 -0.03 -0.13 -0.51 4.01 3.34 1n8rJ1 GLY 127 HA3 0.00 0.07 0.03 -0.51 4.01 3.60 1n8rJ1 ALA 128 H -0.00 0.98 0.33 -0.55 8.40 9.15 1n8rJ1 ALA 128 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1n8rJ1 ALA 128 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1n8rJ1 ASN 129 H -0.01 0.44 -0.08 -0.55 8.53 8.34 1n8rJ1 ASN 129 HA -0.09 0.09 0.58 -0.75 4.76 4.59 1n8rJ1 ASN 129 HB2 -0.05 -0.06 -0.02 -0.04 2.88 2.71 1n8rJ1 ASN 129 HB3 -0.14 0.03 0.02 -0.04 2.79 2.67 1n8rJ1 ASN 129 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 1n8rJ1 ASN 129 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1n8rJ1 HIS 130 H -0.59 0.17 0.14 -0.55 8.41 7.59 1n8rJ1 HIS 130 HA -0.12 0.26 1.17 -0.75 4.63 5.19 1n8rJ1 HIS 130 HB2 -0.13 0.06 -0.01 -0.04 3.26 3.14 1n8rJ1 HIS 130 HB3 -0.09 -0.00 -0.11 -0.04 3.20 2.96 1n8rJ1 HIS 130 HD2 -0.01 0.07 -0.04 -0.04 6.97 6.94 1n8rJ1 HIS 130 HE1 0.07 0.01 -0.02 -0.04 7.75 7.76 1n8rJ1 ILE 131 H -0.14 0.47 0.33 -0.55 8.25 8.36 1n8rJ1 ILE 131 HA -0.20 0.09 0.73 -0.75 4.18 4.05 1n8rJ1 ILE 131 HB -0.20 -0.01 -0.00 -0.04 1.89 1.63 1n8rJ1 ILE 131 HG12 -0.83 -0.02 -0.04 -0.04 1.49 0.57 1n8rJ1 ILE 131 HG13 -0.32 -0.04 0.03 -0.04 1.21 0.85 1n8rJ1 ILE 131 HG23 -0.29 0.04 -0.07 -0.04 0.93 0.57 1n8rJ1 ILE 131 HD13 -0.31 0.01 -0.09 -0.04 0.88 0.44 1n8rJ1 PHE 132 H -0.21 0.21 0.26 -0.55 8.34 8.05 1n8rJ1 PHE 132 HA -0.27 0.44 1.12 -0.75 4.62 5.16 1n8rJ1 PHE 132 HB2 -0.84 -0.10 0.08 -0.04 3.15 2.25 1n8rJ1 PHE 132 HB3 -0.37 0.00 -0.08 -0.04 3.06 2.57 1n8rJ1 PHE 132 HD2 -0.48 0.02 -0.16 -0.04 7.28 6.62 1n8rJ1 PHE 132 HE2 -0.19 0.02 -0.12 -0.04 7.38 7.04 1n8rJ1 PHE 132 HZ -0.10 0.02 -0.06 -0.04 7.32 7.14 1n8rJ1 ILE 133 H 0.03 0.69 0.34 -0.55 8.25 8.75 1n8rJ1 ILE 133 HA -0.00 0.21 1.01 -0.75 4.18 4.64 1n8rJ1 ILE 133 HB -0.23 -0.04 0.11 -0.04 1.89 1.69 1n8rJ1 ILE 133 HG12 0.05 -0.14 -0.65 -0.04 1.49 0.71 1n8rJ1 ILE 133 HG13 0.09 0.00 -0.12 -0.04 1.21 1.15 1n8rJ1 ILE 133 HG23 -1.01 0.03 -0.08 -0.04 0.93 -0.17 1n8rJ1 ILE 133 HD13 -0.39 0.03 0.06 -0.04 0.88 0.55 1n8rJ1 ALA 134 H 0.18 0.57 0.29 -0.55 8.40 8.89 1n8rJ1 ALA 134 HA 0.22 0.33 1.16 -0.75 4.34 5.28 1n8rJ1 ALA 134 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1n8rJ1 TRP 135 H 0.15 0.38 0.31 -0.55 7.97 8.26 1n8rJ1 TRP 135 HA -0.05 0.25 0.97 -0.75 4.62 5.04 1n8rJ1 TRP 135 HB2 -0.32 -0.02 0.17 -0.04 3.23 3.02 1n8rJ1 TRP 135 HB3 -0.52 -0.02 0.03 -0.04 3.23 2.68 1n8rJ1 TRP 135 HD1 0.09 0.15 0.02 -0.04 7.22 7.44 1n8rJ1 TRP 135 HE1 0.07 0.00 -0.02 -0.04 10.20 10.22 1n8rJ1 TRP 135 HE3 0.07 0.10 -0.18 -0.04 7.59 7.54 1n8rJ1 TRP 135 HZ2 0.08 -0.01 -0.05 -0.04 7.44 7.41 1n8rJ1 TRP 135 HZ3 0.12 -0.01 -0.16 -0.04 7.13 7.05 1n8rJ1 TRP 135 HH2 0.11 -0.02 -0.08 -0.04 7.19 7.16 1n8rJ1 VAL 136 H 0.09 0.60 0.20 -0.55 8.24 8.58 1n8rJ1 VAL 136 HA 0.10 0.21 0.89 -0.75 4.13 4.57 1n8rJ1 VAL 136 HB -0.09 -0.07 -0.20 -0.04 2.12 1.72 1n8rJ1 VAL 136 HG13 -0.05 -0.04 -0.23 -0.04 0.97 0.61 1n8rJ1 VAL 136 HG23 -0.01 0.20 0.08 -0.04 0.95 1.19 1n8rJ1 ASN 137 H 0.19 0.20 0.22 -0.55 8.53 8.59 1n8rJ1 ASN 137 HA 0.15 0.09 0.72 -0.75 4.76 4.97 1n8rJ1 ASN 137 HB2 0.08 0.01 0.01 -0.04 2.88 2.94 1n8rJ1 ASN 137 HB3 0.07 0.05 0.15 -0.04 2.79 3.01 1n8rJ1 ASN 137 HD21 -0.09 0.04 0.00 -0.04 7.03 6.94 1n8rJ1 ASN 137 HD22 0.05 0.01 0.08 -0.04 7.74 7.85 1n8rJ1 PRO 138 HA 0.02 -0.01 0.37 -0.51 4.44 4.31 1n8rJ1 PRO 138 HB2 0.02 0.02 0.23 -0.04 2.28 2.51 1n8rJ1 PRO 138 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1n8rJ1 PRO 138 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 1n8rJ1 PRO 138 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1n8rJ1 PRO 138 HD2 0.04 0.12 0.20 -0.04 3.68 4.00 1n8rJ1 PRO 138 HD3 0.06 0.09 0.25 -0.04 3.65 4.01 1n8rJ1 ASP 139 H -0.00 0.21 0.35 -0.55 8.40 8.42 1n8rJ1 ASP 139 HA -0.02 0.10 0.50 -0.75 4.63 4.45 1n8rJ1 ASP 139 HB2 0.00 0.11 -0.20 -0.04 2.71 2.58 1n8rJ1 ASP 139 HB3 0.01 0.01 0.00 -0.04 2.70 2.69 1n8rJ1 PRO 140 HA -0.14 -0.07 0.59 -0.51 4.44 4.31 1n8rJ1 PRO 140 HB2 -0.05 0.10 0.20 -0.04 2.28 2.48 1n8rJ1 PRO 140 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 1n8rJ1 PRO 140 HG2 -0.03 0.13 0.02 -0.04 2.03 2.11 1n8rJ1 PRO 140 HG3 -0.05 0.03 -0.03 -0.04 2.03 1.95 1n8rJ1 PRO 140 HD2 -0.03 0.19 0.06 -0.04 3.68 3.86 1n8rJ1 PRO 140 HD3 -0.02 -0.02 0.12 -0.04 3.65 3.69 1n8rJ1 ASN 141 H -0.17 0.40 0.38 -0.55 8.53 8.60 1n8rJ1 ASN 141 HA -0.04 0.19 0.61 -0.75 4.76 4.76 1n8rJ1 ASN 141 HB2 -0.18 0.08 0.06 -0.04 2.88 2.80 1n8rJ1 ASN 141 HB3 -0.15 0.02 -0.02 -0.04 2.79 2.60 1n8rJ1 ASN 141 HD21 -0.07 0.04 -0.06 -0.04 7.03 6.89 1n8rJ1 ASN 141 HD22 -0.10 0.06 -0.06 -0.04 7.74 7.59 1n8rJ1 VAL 142 H -0.27 -0.02 0.19 -0.55 8.24 7.59 1n8rJ1 VAL 142 HA -0.57 0.16 0.38 -0.75 4.13 3.34 1n8rJ1 VAL 142 HB -0.62 0.10 0.00 -0.04 2.12 1.56 1n8rJ1 VAL 142 HG13 -0.31 -0.01 0.04 -0.04 0.97 0.66 1n8rJ1 VAL 142 HG23 -1.31 0.02 -0.32 -0.04 0.95 -0.70 1n8rJ1 GLU 143 H -0.23 0.10 -0.39 -0.55 8.60 7.53 1n8rJ1 GLU 143 HA -0.08 0.08 0.24 -0.75 4.29 3.78 1n8rJ1 GLU 143 HB2 -0.09 0.04 -0.06 -0.04 2.09 1.94 1n8rJ1 GLU 143 HB3 -0.04 0.09 -0.17 -0.04 1.99 1.83 1n8rJ1 GLU 143 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 1n8rJ1 GLU 143 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1n8rJ1 GLU 144 H -0.13 0.17 -0.83 -0.55 8.60 7.27 1n8rJ1 GLU 144 HA -0.11 0.09 0.59 -0.75 4.29 4.11 1n8rJ1 GLU 144 HB2 -0.07 -0.03 0.01 -0.04 2.09 1.97 1n8rJ1 GLU 144 HB3 0.00 0.29 0.07 -0.04 1.99 2.31 1n8rJ1 GLU 144 HG2 -0.25 0.03 -0.03 -0.04 2.34 2.05 1n8rJ1 GLU 144 HG3 -0.62 0.00 -0.12 -0.04 2.34 1.56 1n8rJ1 ALA 145 H -0.23 0.16 -0.09 -0.55 8.40 7.69 1n8rJ1 ALA 145 HA -0.17 0.14 0.41 -0.75 4.34 3.97 1n8rJ1 ALA 145 HB3 -0.37 0.00 0.07 -0.04 1.41 1.07 1n8rJ1 TRP 146 H -0.02 0.24 -0.78 -0.55 7.97 6.87 1n8rJ1 TRP 146 HA -0.08 0.11 0.82 -0.75 4.62 4.72 1n8rJ1 TRP 146 HB2 -0.04 0.12 -0.06 -0.04 3.23 3.20 1n8rJ1 TRP 146 HB3 -0.01 -0.04 -0.10 -0.04 3.23 3.04 1n8rJ1 TRP 146 HD1 -0.09 0.18 -0.38 -0.04 7.22 6.88 1n8rJ1 TRP 146 HE1 0.43 0.01 -0.21 -0.04 10.20 10.38 1n8rJ1 TRP 146 HE3 -0.02 0.03 -0.27 -0.04 7.59 7.29 1n8rJ1 TRP 146 HZ2 0.25 -0.03 -0.38 -0.04 7.44 7.25 1n8rJ1 TRP 146 HZ3 -0.06 -0.07 -0.58 -0.04 7.13 6.37 1n8rJ1 TRP 146 HH2 -0.12 0.38 -0.33 -0.04 7.19 7.08 1n8rJ1 ARG 147 H 0.05 0.29 -0.12 -0.55 8.46 8.13 1n8rJ1 ARG 147 HA 0.04 0.05 0.40 -0.75 4.34 4.07 1n8rJ1 ARG 147 HB2 -0.01 0.06 0.18 -0.04 1.90 2.09 1n8rJ1 ARG 147 HB3 -0.07 0.09 0.07 -0.04 1.80 1.85 1n8rJ1 ARG 147 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 1n8rJ1 ARG 147 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1n8rJ1 ARG 147 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1n8rJ1 ARG 147 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1n8rJ1 ARG 148 H -0.04 0.25 -0.49 -0.55 8.46 7.62 1n8rJ1 ARG 148 HA -0.04 0.11 0.47 -0.75 4.34 4.13 1n8rJ1 ARG 148 HB2 -0.09 0.13 -0.12 -0.04 1.90 1.79 1n8rJ1 ARG 148 HB3 -0.07 -0.01 -0.05 -0.04 1.80 1.63 1n8rJ1 ARG 148 HG2 -0.15 -0.05 -0.09 -0.04 1.67 1.34 1n8rJ1 ARG 148 HG3 -0.30 0.17 -0.00 -0.04 1.67 1.50 1n8rJ1 ARG 148 HD2 -0.32 0.11 -0.01 -0.04 3.22 2.96 1n8rJ1 ARG 148 HD3 -0.14 -0.03 -0.02 -0.04 3.22 3.00 1n8rJ1 ALA 149 H 0.10 0.03 -0.38 -0.55 8.40 7.61 1n8rJ1 ALA 149 HA 0.05 0.16 0.46 -0.75 4.34 4.26 1n8rJ1 ALA 149 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 1n8rJ1 LYS 150 H 0.04 0.60 -0.10 -0.55 8.42 8.41 1n8rJ1 LYS 150 HA 0.02 0.03 0.34 -0.75 4.32 3.95 1n8rJ1 LYS 150 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 1n8rJ1 LYS 150 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.68 1n8rJ1 LYS 150 HG2 0.01 0.11 -0.43 -0.04 1.46 1.11 1n8rJ1 LYS 150 HG3 0.00 -0.11 -0.03 -0.04 1.46 1.27 1n8rJ1 LYS 150 HD2 0.04 -0.07 -0.12 -0.04 1.69 1.50 1n8rJ1 LYS 150 HD3 0.03 0.17 0.05 -0.04 1.68 1.89 1n8rJ1 LYS 150 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1n8rJ1 LYS 150 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1n8rJ1 MET 151 H 0.02 0.11 -1.24 -0.55 8.47 6.82 1n8rJ1 MET 151 HA -0.00 0.06 0.46 -0.75 4.52 4.29 1n8rJ1 MET 151 HB2 -0.00 0.09 0.01 -0.04 2.15 2.20 1n8rJ1 MET 151 HB3 -0.00 0.09 -0.06 -0.04 2.03 2.02 1n8rJ1 MET 151 HG2 -0.02 -0.06 0.01 -0.04 2.63 2.52 1n8rJ1 MET 151 HG3 -0.01 -0.06 0.04 -0.04 2.56 2.49 1n8rJ1 MET 151 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.09 1n8rJ1 LYS 152 H 0.02 0.43 -0.25 -0.55 8.42 8.07 1n8rJ1 LYS 152 HA 0.00 0.18 0.83 -0.75 4.32 4.58 1n8rJ1 LYS 152 HB2 0.02 0.08 0.02 -0.04 1.87 1.96 1n8rJ1 LYS 152 HB3 0.01 -0.12 0.12 -0.04 1.79 1.76 1n8rJ1 LYS 152 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 1n8rJ1 LYS 152 HG3 0.00 0.04 -0.25 -0.04 1.46 1.21 1n8rJ1 LYS 152 HD2 0.01 0.13 -0.15 -0.04 1.69 1.64 1n8rJ1 LYS 152 HD3 0.00 -0.11 -0.10 -0.04 1.68 1.44 1n8rJ1 LYS 152 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1n8rJ1 LYS 152 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 1n8rJ1 VAL 153 H 0.01 0.42 -0.39 -0.55 8.24 7.73 1n8rJ1 VAL 153 HA -0.00 0.03 0.75 -0.75 4.13 4.15 1n8rJ1 VAL 153 HB -0.02 -0.06 -0.05 -0.04 2.12 1.95 1n8rJ1 VAL 153 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 1n8rJ1 VAL 153 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1n8rJ1 THR 154 H -0.01 0.03 0.08 -0.55 8.28 7.83 1n8rJ1 THR 154 HA -0.00 0.03 0.28 -0.75 4.39 3.94 1n8rJ1 THR 154 HB -0.01 0.03 0.12 -0.04 4.32 4.42 1n8rJ1 THR 154 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1n8rJ1 PRO 155 HA -0.02 0.04 0.48 -0.51 4.44 4.44 1n8rJ1 PRO 155 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 1n8rJ1 PRO 155 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1n8rJ1 PRO 155 HG2 -0.03 0.06 -0.19 -0.04 2.03 1.83 1n8rJ1 PRO 155 HG3 -0.04 -0.02 -0.06 -0.04 2.03 1.88 1n8rJ1 PRO 155 HD2 -0.02 -0.05 -0.39 -0.04 3.68 3.18 1n8rJ1 PRO 155 HD3 -0.02 0.08 0.03 -0.04 3.65 3.69 1n8rJ1 THR 156 H -0.02 0.04 0.19 -0.55 8.28 7.95 1n8rJ1 THR 156 HA -0.01 0.18 0.62 -0.75 4.39 4.42 1n8rJ1 THR 156 HB -0.01 -0.06 0.07 -0.04 4.32 4.28 1n8rJ1 THR 156 HG23 -0.01 0.02 0.01 -0.04 1.22 1.21 1n8rJ1 ILE 157 H -0.01 0.24 0.19 -0.55 8.25 8.11 1n8rJ1 ILE 157 HA -0.03 0.18 0.95 -0.75 4.18 4.53 1n8rJ1 ILE 157 HB -0.02 0.01 -0.08 -0.04 1.89 1.75 1n8rJ1 ILE 157 HG12 -0.04 -0.08 -0.21 -0.04 1.49 1.12 1n8rJ1 ILE 157 HG13 -0.03 0.17 -0.95 -0.04 1.21 0.36 1n8rJ1 ILE 157 HG23 -0.07 0.08 -0.28 -0.04 0.93 0.62 1n8rJ1 ILE 157 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.54 1n8rJ1 ASN 158 H -0.03 0.70 0.26 -0.55 8.53 8.91 1n8rJ1 ASN 158 HA 0.01 0.12 0.82 -0.75 4.76 4.95 1n8rJ1 ASN 158 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 1n8rJ1 ASN 158 HB3 -0.01 0.00 0.14 -0.04 2.79 2.88 1n8rJ1 ASN 158 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 1n8rJ1 ASN 158 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 1n8rJ1 ILE 159 H 0.03 0.21 0.10 -0.55 8.25 8.04 1n8rJ1 ILE 159 HA 0.06 0.18 0.85 -0.75 4.18 4.52 1n8rJ1 ILE 159 HB 0.09 -0.00 0.18 -0.04 1.89 2.13 1n8rJ1 ILE 159 HG12 0.23 -0.01 -0.11 -0.04 1.49 1.56 1n8rJ1 ILE 159 HG13 0.09 -0.00 -0.13 -0.04 1.21 1.12 1n8rJ1 ILE 159 HG23 0.30 -0.01 -0.14 -0.04 0.93 1.03 1n8rJ1 ILE 159 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 1n8rJ1 ASP 160 H 0.04 0.57 0.30 -0.55 8.40 8.76 1n8rJ1 ASP 160 HA 0.04 0.15 0.96 -0.75 4.63 5.04 1n8rJ1 ASP 160 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.58 1n8rJ1 ASP 160 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 1n8rJ1 SER 161 H 0.04 0.21 0.19 -0.55 8.46 8.35 1n8rJ1 SER 161 HA 0.04 0.09 0.87 -0.75 4.49 4.74 1n8rJ1 SER 161 HB2 0.03 -0.07 -0.05 -0.04 3.95 3.83 1n8rJ1 SER 161 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1n8rJ1 SER 162 H 0.02 0.68 0.21 -0.55 8.46 8.82 1n8rJ1 SER 162 HA 0.03 0.13 0.81 -0.75 4.49 4.70 1n8rJ1 SER 162 HB2 0.05 0.09 0.27 -0.04 3.95 4.31 1n8rJ1 SER 162 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 1n8rJ1 PRO 163 HA 0.06 0.02 0.62 -0.51 4.44 4.63 1n8rJ1 PRO 163 HB2 0.14 0.21 0.28 -0.04 2.28 2.86 1n8rJ1 PRO 163 HB3 0.10 0.01 0.16 -0.04 2.02 2.24 1n8rJ1 PRO 163 HG2 0.18 0.08 0.08 -0.04 2.03 2.33 1n8rJ1 PRO 163 HG3 0.10 0.00 0.06 -0.04 2.03 2.16 1n8rJ1 PRO 163 HD2 0.13 0.06 0.25 -0.04 3.68 4.08 1n8rJ1 PRO 163 HD3 0.09 0.08 0.18 -0.04 3.65 3.97 1n8rJ1 ALA 164 H 0.04 0.22 0.12 -0.55 8.40 8.23 1n8rJ1 ALA 164 HA 0.05 0.03 0.32 -0.75 4.34 3.98 1n8rJ1 ALA 164 HB3 0.04 0.05 -0.05 -0.04 1.41 1.40 1n8rJ1 GLY 165 H 0.03 0.21 0.05 -0.55 8.43 8.18 1n8rJ1 GLY 165 HA2 0.02 0.22 0.75 -0.51 4.01 4.49 1n8rJ1 GLY 165 HA3 0.02 0.04 0.40 -0.51 4.01 3.97 1n8rJ1 ASN 166 H 0.02 0.10 -0.89 -0.55 8.53 7.22 1n8rJ1 ASN 166 HA 0.02 0.20 0.72 -0.75 4.76 4.94 1n8rJ1 ASN 166 HB2 0.02 -0.01 0.10 -0.04 2.88 2.96 1n8rJ1 ASN 166 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 1n8rJ1 ASN 166 HD21 0.03 0.03 -0.04 -0.04 7.03 7.02 1n8rJ1 ASN 166 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 1n8rJ1 ALA 167 H 0.01 0.31 -0.45 -0.55 8.40 7.73 1n8rJ1 ALA 167 HA 0.01 0.19 0.50 -0.75 4.34 4.28 1n8rJ1 ALA 167 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40