============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 9 0.840 25.646 -3.403 31.668 -99.200 -91.000 PHE 16 1.000 23.909 -7.095 24.285 -99.200 -91.000 HIS 17 0.900 25.938 0.479 27.598 -99.200 -91.000 HIS 30 0.900 29.820 -5.058 25.599 -99.200 -91.000 PHE 51 1.000 14.229 13.040 22.702 -99.200 -91.000 PHE 57 1.000 12.705 8.083 15.751 -99.200 -91.000 PHE 58 1.000 9.832 11.857 23.859 -99.200 -91.000 TYR 68 0.840 5.767 2.706 19.233 -99.200 -91.000 PHE 72 1.000 3.708 11.546 17.203 -99.200 -91.000 PHE 73 1.000 6.085 12.617 26.679 -99.200 -91.000 PHE 79 1.000 8.116 2.929 28.771 -99.200 -91.000 TYR 88 0.840 21.278 -4.129 37.946 -99.200 -91.000 TYR 91 0.840 13.487 2.302 33.574 -99.200 -91.000 TYR 94 0.840 0.616 6.151 34.034 -99.200 -91.000 TYR 96 0.840 -0.799 -0.270 26.178 -99.200 -91.000 PHE 100 1.000 7.052 -4.934 34.613 -99.200 -91.000 HIS 123 0.900 16.041 -7.497 37.474 -99.200 -91.000 PHE 124 1.000 16.705 -2.329 30.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijtA1 GLY 79 HA2 -0.00 -0.08 0.14 -0.51 4.01 3.56 1ijtA1 GLY 79 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 1ijtA1 ILE 80 H -0.00 0.01 0.09 -0.55 8.25 7.80 1ijtA1 ILE 80 HA -0.01 0.09 0.50 -0.75 4.18 4.01 1ijtA1 ILE 80 HB -0.00 0.04 0.02 -0.04 1.89 1.91 1ijtA1 ILE 80 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 1ijtA1 ILE 80 HG13 0.00 -0.05 0.10 -0.04 1.21 1.22 1ijtA1 ILE 80 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.90 1ijtA1 ILE 80 HD13 0.00 0.01 -0.33 -0.04 0.88 0.52 1ijtA1 LYS 81 H -0.01 0.17 0.18 -0.55 8.42 8.21 1ijtA1 LYS 81 HA 0.00 0.18 0.90 -0.75 4.32 4.65 1ijtA1 LYS 81 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 1ijtA1 LYS 81 HB3 -0.00 0.06 -0.08 -0.04 1.79 1.72 1ijtA1 LYS 81 HG2 -0.02 -0.07 -0.05 -0.04 1.46 1.27 1ijtA1 LYS 81 HG3 -0.00 0.06 0.10 -0.04 1.46 1.58 1ijtA1 LYS 81 HD2 -0.01 0.06 -0.75 -0.04 1.69 0.95 1ijtA1 LYS 81 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 1ijtA1 LYS 81 HE2 -0.03 -0.09 -0.03 -0.04 2.99 2.80 1ijtA1 LYS 81 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ijtA1 ARG 82 H 0.01 0.21 0.17 -0.55 8.46 8.29 1ijtA1 ARG 82 HA 0.01 0.06 0.59 -0.75 4.34 4.24 1ijtA1 ARG 82 HB2 0.02 0.00 0.09 -0.04 1.90 1.98 1ijtA1 ARG 82 HB3 0.01 0.03 -0.02 -0.04 1.80 1.79 1ijtA1 ARG 82 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1ijtA1 ARG 82 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 1ijtA1 ARG 82 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ijtA1 ARG 82 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1ijtA1 LEU 83 H 0.00 0.17 0.20 -0.55 8.37 8.20 1ijtA1 LEU 83 HA 0.00 0.22 0.84 -0.75 4.35 4.66 1ijtA1 LEU 83 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.75 1ijtA1 LEU 83 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1ijtA1 LEU 83 HG 0.00 0.04 -0.00 -0.04 1.64 1.64 1ijtA1 LEU 83 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1ijtA1 LEU 83 HD23 0.01 0.01 -0.16 -0.04 0.89 0.72 1ijtA1 ARG 84 H -0.00 0.75 0.35 -0.55 8.46 9.00 1ijtA1 ARG 84 HA -0.00 0.17 0.96 -0.75 4.34 4.71 1ijtA1 ARG 84 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.81 1ijtA1 ARG 84 HB3 0.03 0.06 0.21 -0.04 1.80 2.06 1ijtA1 ARG 84 HG2 0.01 0.12 -0.92 -0.04 1.67 0.84 1ijtA1 ARG 84 HG3 0.02 -0.02 -0.30 -0.04 1.67 1.33 1ijtA1 ARG 84 HD2 0.02 0.03 -0.17 -0.04 3.22 3.06 1ijtA1 ARG 84 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.01 1ijtA1 ARG 85 H 0.03 0.69 0.44 -0.55 8.46 9.06 1ijtA1 ARG 85 HA 0.03 0.34 0.98 -0.75 4.34 4.94 1ijtA1 ARG 85 HB2 0.05 -0.09 -0.01 -0.04 1.90 1.81 1ijtA1 ARG 85 HB3 0.12 -0.01 -0.02 -0.04 1.80 1.85 1ijtA1 ARG 85 HG2 -0.07 0.26 -0.17 -0.04 1.67 1.65 1ijtA1 ARG 85 HG3 -0.07 0.04 -0.20 -0.04 1.67 1.40 1ijtA1 ARG 85 HD2 -0.32 -0.07 -0.12 -0.04 3.22 2.67 1ijtA1 ARG 85 HD3 -0.59 0.01 -0.09 -0.04 3.22 2.51 1ijtA1 LEU 86 H 0.12 0.28 0.15 -0.55 8.37 8.38 1ijtA1 LEU 86 HA 0.21 0.20 0.73 -0.75 4.35 4.74 1ijtA1 LEU 86 HB2 -0.04 -0.05 0.14 -0.04 1.64 1.64 1ijtA1 LEU 86 HB3 0.10 0.04 -0.10 -0.04 1.64 1.63 1ijtA1 LEU 86 HG -0.05 -0.02 -0.29 -0.04 1.64 1.23 1ijtA1 LEU 86 HD13 -0.52 0.00 -0.15 -0.04 0.93 0.22 1ijtA1 LEU 86 HD23 0.13 0.04 -0.20 -0.04 0.89 0.81 1ijtA1 TYR 87 H 0.34 0.68 0.16 -0.55 8.29 8.92 1ijtA1 TYR 87 HA 0.08 0.24 0.86 -0.75 4.56 4.98 1ijtA1 TYR 87 HB2 0.07 -0.03 -0.07 -0.04 3.06 2.99 1ijtA1 TYR 87 HB3 0.04 0.07 0.16 -0.04 2.98 3.21 1ijtA1 TYR 87 HD2 -0.32 -0.02 -0.22 -0.04 7.15 6.55 1ijtA1 TYR 87 HE2 -0.08 0.03 -0.16 -0.04 6.85 6.60 1ijtA1 CYS 88 H -0.26 0.84 0.40 -0.55 8.50 8.93 1ijtA1 CYS 88 HA -0.36 0.40 0.91 -0.75 4.58 4.79 1ijtA1 CYS 88 HB2 -0.56 -0.00 -0.01 -0.04 2.97 2.36 1ijtA1 CYS 88 HB3 -0.18 -0.11 0.16 -0.04 2.97 2.80 1ijtA1 ASN 89 H -0.12 0.31 0.10 -0.55 8.53 8.27 1ijtA1 ASN 89 HA -0.36 0.11 0.56 -0.75 4.76 4.31 1ijtA1 ASN 89 HB2 0.28 0.03 0.05 -0.04 2.88 3.19 1ijtA1 ASN 89 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1ijtA1 ASN 89 HD21 0.08 -0.02 -0.00 -0.04 7.03 7.05 1ijtA1 ASN 89 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 1ijtA1 VAL 90 H -0.13 0.46 -0.14 -0.55 8.24 7.88 1ijtA1 VAL 90 HA -0.05 0.17 0.81 -0.75 4.13 4.30 1ijtA1 VAL 90 HB -0.03 -0.15 -0.10 -0.04 2.12 1.80 1ijtA1 VAL 90 HG13 -0.13 0.01 -0.32 -0.04 0.97 0.49 1ijtA1 VAL 90 HG23 0.00 0.05 -0.38 -0.04 0.95 0.59 1ijtA1 GLY 91 H 0.01 0.08 0.13 -0.55 8.43 8.11 1ijtA1 GLY 91 HA2 0.04 0.01 0.38 -0.51 4.01 3.94 1ijtA1 GLY 91 HA3 0.22 0.22 0.58 -0.51 4.01 4.52 1ijtA1 ILE 92 H -0.10 0.17 0.18 -0.55 8.25 7.95 1ijtA1 ILE 92 HA -0.15 0.09 0.52 -0.75 4.18 3.88 1ijtA1 ILE 92 HB -0.60 0.01 0.16 -0.04 1.89 1.42 1ijtA1 ILE 92 HG12 -0.42 -0.05 0.08 -0.04 1.49 1.06 1ijtA1 ILE 92 HG13 -1.03 0.25 -0.19 -0.04 1.21 0.20 1ijtA1 ILE 92 HG23 -0.15 -0.02 0.04 -0.04 0.93 0.75 1ijtA1 ILE 92 HD13 -0.40 -0.03 0.01 -0.04 0.88 0.42 1ijtA1 GLY 93 H -0.32 0.35 -0.41 -0.55 8.43 7.51 1ijtA1 GLY 93 HA2 -0.34 0.07 0.41 -0.51 4.01 3.64 1ijtA1 GLY 93 HA3 0.02 0.12 0.68 -0.51 4.01 4.32 1ijtA1 PHE 94 H -0.32 0.55 0.29 -0.55 8.34 8.31 1ijtA1 PHE 94 HA -0.02 0.25 0.72 -0.75 4.62 4.82 1ijtA1 PHE 94 HB2 -0.06 -0.00 -0.07 -0.04 3.15 2.98 1ijtA1 PHE 94 HB3 0.02 -0.10 -0.13 -0.04 3.06 2.81 1ijtA1 PHE 94 HD2 -0.01 -0.01 -0.26 -0.04 7.28 6.95 1ijtA1 PHE 94 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1ijtA1 PHE 94 HZ -0.03 0.01 -0.13 -0.04 7.32 7.13 1ijtA1 HIS 95 H 0.25 0.66 0.25 -0.55 8.41 9.02 1ijtA1 HIS 95 HA 0.21 0.27 0.90 -0.75 4.63 5.26 1ijtA1 HIS 95 HB2 0.10 -0.04 0.11 -0.04 3.26 3.40 1ijtA1 HIS 95 HB3 0.11 0.02 0.03 -0.04 3.20 3.32 1ijtA1 HIS 95 HD2 0.17 -0.06 -0.25 -0.04 6.97 6.79 1ijtA1 HIS 95 HE1 -0.07 0.10 -0.15 -0.04 7.75 7.59 1ijtA1 LEU 96 H 0.23 0.51 0.31 -0.55 8.37 8.88 1ijtA1 LEU 96 HA 0.10 0.14 0.53 -0.75 4.35 4.36 1ijtA1 LEU 96 HB2 0.00 0.01 0.08 -0.04 1.64 1.70 1ijtA1 LEU 96 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.61 1ijtA1 LEU 96 HG -0.11 0.01 -0.21 -0.04 1.64 1.28 1ijtA1 LEU 96 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 1ijtA1 LEU 96 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.28 1ijtA1 GLN 97 H 0.01 0.63 0.37 -0.55 8.47 8.93 1ijtA1 GLN 97 HA -0.02 0.26 0.82 -0.75 4.36 4.67 1ijtA1 GLN 97 HB2 -0.00 -0.03 -0.49 -0.04 2.15 1.59 1ijtA1 GLN 97 HB3 0.05 0.06 -0.43 -0.04 2.02 1.66 1ijtA1 GLN 97 HG2 0.03 0.03 -0.49 -0.04 2.40 1.92 1ijtA1 GLN 97 HG3 -0.01 -0.08 -0.50 -0.04 2.39 1.76 1ijtA1 GLN 97 HE21 0.04 -0.05 -0.17 -0.04 6.97 6.75 1ijtA1 GLN 97 HE22 0.03 0.02 -0.30 -0.04 7.69 7.40 1ijtA1 ALA 98 H -0.06 0.59 0.21 -0.55 8.40 8.60 1ijtA1 ALA 98 HA -0.09 0.20 0.97 -0.75 4.34 4.67 1ijtA1 ALA 98 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.28 1ijtA1 LEU 99 H -0.13 0.66 0.16 -0.55 8.37 8.52 1ijtA1 LEU 99 HA -0.05 0.16 0.68 -0.75 4.35 4.37 1ijtA1 LEU 99 HB2 -0.11 -0.12 0.06 -0.04 1.64 1.43 1ijtA1 LEU 99 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 1ijtA1 LEU 99 HG -0.05 0.05 -0.26 -0.04 1.64 1.34 1ijtA1 LEU 99 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1ijtA1 LEU 99 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 1ijtA1 PRO 100 HA 0.17 0.23 0.48 -0.51 4.44 4.81 1ijtA1 PRO 100 HB2 0.06 0.06 0.06 -0.04 2.28 2.42 1ijtA1 PRO 100 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 1ijtA1 PRO 100 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1ijtA1 PRO 100 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1ijtA1 PRO 100 HD2 -0.03 0.04 0.21 -0.04 3.68 3.87 1ijtA1 PRO 100 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1ijtA1 ASP 101 H -0.10 -0.02 -0.37 -0.55 8.40 7.36 1ijtA1 ASP 101 HA 0.01 0.27 0.84 -0.75 4.63 5.00 1ijtA1 ASP 101 HB2 -0.03 0.04 0.14 -0.04 2.71 2.82 1ijtA1 ASP 101 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 1ijtA1 GLY 102 H -0.62 0.41 -0.26 -0.55 8.43 7.42 1ijtA1 GLY 102 HA2 -1.57 0.06 0.26 -0.51 4.01 2.24 1ijtA1 GLY 102 HA3 -0.45 0.20 0.74 -0.51 4.01 3.99 1ijtA1 ARG 103 H -0.21 -0.07 -0.16 -0.55 8.46 7.46 1ijtA1 ARG 103 HA -0.08 0.16 0.63 -0.75 4.34 4.31 1ijtA1 ARG 103 HB2 -0.08 -0.11 0.01 -0.04 1.90 1.68 1ijtA1 ARG 103 HB3 -0.05 0.09 0.04 -0.04 1.80 1.84 1ijtA1 ARG 103 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.64 1ijtA1 ARG 103 HG3 -0.07 -0.01 -0.11 -0.04 1.67 1.44 1ijtA1 ARG 103 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 1ijtA1 ARG 103 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1ijtA1 ILE 104 H -0.04 0.26 0.23 -0.55 8.25 8.14 1ijtA1 ILE 104 HA -0.06 0.28 0.99 -0.75 4.18 4.63 1ijtA1 ILE 104 HB -0.01 -0.01 0.00 -0.04 1.89 1.83 1ijtA1 ILE 104 HG12 -0.04 -0.07 -0.41 -0.04 1.49 0.93 1ijtA1 ILE 104 HG13 -0.03 -0.02 -0.30 -0.04 1.21 0.81 1ijtA1 ILE 104 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 1ijtA1 ILE 104 HD13 -0.07 0.04 -0.20 -0.04 0.88 0.61 1ijtA1 GLY 105 H -0.03 0.64 0.30 -0.55 8.43 8.80 1ijtA1 GLY 105 HA2 -0.03 -0.00 0.54 -0.51 4.01 4.01 1ijtA1 GLY 105 HA3 -0.03 0.02 0.41 -0.51 4.01 3.89 1ijtA1 GLY 106 H -0.06 0.36 0.31 -0.55 8.43 8.49 1ijtA1 GLY 106 HA2 0.10 0.35 0.92 -0.51 4.01 4.87 1ijtA1 GLY 106 HA3 -0.02 -0.00 0.23 -0.51 4.01 3.71 1ijtA1 ALA 107 H 0.27 0.52 0.26 -0.55 8.40 8.91 1ijtA1 ALA 107 HA 0.29 0.09 0.84 -0.75 4.34 4.81 1ijtA1 ALA 107 HB3 0.14 -0.00 -0.03 -0.04 1.41 1.49 1ijtA1 HIS 108 H 0.32 0.11 0.16 -0.55 8.41 8.45 1ijtA1 HIS 108 HA -0.10 0.31 0.59 -0.75 4.63 4.67 1ijtA1 HIS 108 HB2 -0.28 0.00 0.11 -0.04 3.26 3.06 1ijtA1 HIS 108 HB3 -0.00 -0.14 0.13 -0.04 3.20 3.15 1ijtA1 HIS 108 HD2 -0.02 -0.09 -0.08 -0.04 6.97 6.74 1ijtA1 HIS 108 HE1 -0.05 0.07 0.10 -0.04 7.75 7.84 1ijtA1 ALA 109 H 0.14 -0.06 -0.07 -0.55 8.40 7.87 1ijtA1 ALA 109 HA -0.06 0.17 0.50 -0.75 4.34 4.20 1ijtA1 ALA 109 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 1ijtA1 ASP 110 H -0.06 0.13 0.03 -0.55 8.40 7.95 1ijtA1 ASP 110 HA -0.35 0.20 0.53 -0.75 4.63 4.26 1ijtA1 ASP 110 HB2 -0.09 -0.05 0.16 -0.04 2.71 2.69 1ijtA1 ASP 110 HB3 -0.15 0.06 0.08 -0.04 2.70 2.66 1ijtA1 THR 111 H -0.04 0.47 -0.27 -0.55 8.28 7.89 1ijtA1 THR 111 HA -0.02 0.06 0.32 -0.75 4.39 4.00 1ijtA1 THR 111 HB 0.00 -0.11 0.02 -0.04 4.32 4.19 1ijtA1 THR 111 HG23 0.04 0.05 -0.10 -0.04 1.22 1.17 1ijtA1 ARG 112 H -0.02 0.14 0.15 -0.55 8.46 8.17 1ijtA1 ARG 112 HA -0.04 0.17 0.43 -0.75 4.34 4.15 1ijtA1 ARG 112 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 1ijtA1 ARG 112 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1ijtA1 ARG 112 HG2 -0.02 0.07 0.06 -0.04 1.67 1.73 1ijtA1 ARG 112 HG3 -0.02 -0.04 0.11 -0.04 1.67 1.68 1ijtA1 ARG 112 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1ijtA1 ARG 112 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 1ijtA1 ASP 113 H -0.02 0.05 -0.16 -0.55 8.40 7.71 1ijtA1 ASP 113 HA -0.05 0.03 0.45 -0.75 4.63 4.30 1ijtA1 ASP 113 HB2 -0.01 -0.05 -0.08 -0.04 2.71 2.53 1ijtA1 ASP 113 HB3 -0.04 0.19 0.01 -0.04 2.70 2.83 1ijtA1 SER 114 H -0.04 0.35 -0.79 -0.55 8.46 7.44 1ijtA1 SER 114 HA -0.01 0.22 0.88 -0.75 4.49 4.82 1ijtA1 SER 114 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 1ijtA1 SER 114 HB3 0.04 -0.11 -0.13 -0.04 3.93 3.69 1ijtA1 LEU 115 H -0.05 0.31 -0.17 -0.55 8.37 7.90 1ijtA1 LEU 115 HA -0.04 0.18 0.59 -0.75 4.35 4.32 1ijtA1 LEU 115 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 1ijtA1 LEU 115 HB3 -0.05 -0.09 0.21 -0.04 1.64 1.68 1ijtA1 LEU 115 HG -0.03 -0.03 -0.21 -0.04 1.64 1.33 1ijtA1 LEU 115 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.75 1ijtA1 LEU 115 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 1ijtA1 LEU 116 H -0.03 0.90 0.40 -0.55 8.37 9.09 1ijtA1 LEU 116 HA -0.07 0.24 1.10 -0.75 4.35 4.87 1ijtA1 LEU 116 HB2 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1ijtA1 LEU 116 HB3 -0.07 -0.07 -0.18 -0.04 1.64 1.28 1ijtA1 LEU 116 HG -0.05 0.24 -0.27 -0.04 1.64 1.52 1ijtA1 LEU 116 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1ijtA1 LEU 116 HD23 -0.10 0.00 -0.35 -0.04 0.89 0.40 1ijtA1 GLU 117 H 0.03 0.66 0.34 -0.55 8.60 9.08 1ijtA1 GLU 117 HA 0.02 0.25 0.90 -0.75 4.29 4.70 1ijtA1 GLU 117 HB2 0.07 -0.02 0.04 -0.04 2.09 2.13 1ijtA1 GLU 117 HB3 0.13 -0.07 0.16 -0.04 1.99 2.17 1ijtA1 GLU 117 HG2 0.01 -0.04 -0.37 -0.04 2.34 1.90 1ijtA1 GLU 117 HG3 0.01 0.11 -0.18 -0.04 2.34 2.24 1ijtA1 LEU 118 H 0.02 0.58 0.27 -0.55 8.37 8.70 1ijtA1 LEU 118 HA 0.05 0.29 0.90 -0.75 4.35 4.83 1ijtA1 LEU 118 HB2 0.04 -0.04 0.18 -0.04 1.64 1.78 1ijtA1 LEU 118 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1ijtA1 LEU 118 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 1ijtA1 LEU 118 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 1ijtA1 LEU 118 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.59 1ijtA1 SER 119 H 0.06 0.44 0.29 -0.55 8.46 8.70 1ijtA1 SER 119 HA 0.02 0.25 1.02 -0.75 4.49 5.02 1ijtA1 SER 119 HB2 -0.02 -0.10 0.08 -0.04 3.95 3.87 1ijtA1 SER 119 HB3 -0.03 0.11 -0.01 -0.04 3.93 3.96 1ijtA1 PRO 120 HA 0.05 0.17 0.70 -0.51 4.44 4.85 1ijtA1 PRO 120 HB2 0.02 -0.00 -0.05 -0.04 2.28 2.21 1ijtA1 PRO 120 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 1ijtA1 PRO 120 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ijtA1 PRO 120 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 1ijtA1 PRO 120 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 1ijtA1 PRO 120 HD3 0.03 0.14 0.17 -0.04 3.65 3.94 1ijtA1 VAL 121 H 0.03 0.63 0.38 -0.55 8.24 8.74 1ijtA1 VAL 121 HA 0.04 0.14 0.75 -0.75 4.13 4.30 1ijtA1 VAL 121 HB -0.03 -0.05 -0.06 -0.04 2.12 1.94 1ijtA1 VAL 121 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 1ijtA1 VAL 121 HG23 0.15 0.01 -0.19 -0.04 0.95 0.87 1ijtA1 GLU 122 H -0.01 0.35 0.29 -0.55 8.60 8.69 1ijtA1 GLU 122 HA -0.01 0.13 0.47 -0.75 4.29 4.13 1ijtA1 GLU 122 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.10 1ijtA1 GLU 122 HB3 -0.04 0.12 0.00 -0.04 1.99 2.03 1ijtA1 GLU 122 HG2 -0.14 -0.08 -0.25 -0.04 2.34 1.83 1ijtA1 GLU 122 HG3 -0.06 0.05 -0.21 -0.04 2.34 2.07 1ijtA1 ARG 123 H 0.01 0.14 0.13 -0.55 8.46 8.19 1ijtA1 ARG 123 HA 0.02 0.03 0.46 -0.75 4.34 4.10 1ijtA1 ARG 123 HB2 0.02 0.02 0.15 -0.04 1.90 2.04 1ijtA1 ARG 123 HB3 0.02 -0.00 0.17 -0.04 1.80 1.95 1ijtA1 ARG 123 HG2 0.03 0.02 -0.26 -0.04 1.67 1.42 1ijtA1 ARG 123 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1ijtA1 ARG 123 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1ijtA1 ARG 123 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1ijtA1 GLY 124 H 0.04 0.14 0.26 -0.55 8.43 8.32 1ijtA1 GLY 124 HA2 0.05 0.05 0.43 -0.51 4.01 4.03 1ijtA1 GLY 124 HA3 0.05 0.08 0.50 -0.51 4.01 4.14 1ijtA1 VAL 125 H 0.04 0.50 -0.25 -0.55 8.24 7.98 1ijtA1 VAL 125 HA 0.10 0.30 1.11 -0.75 4.13 4.89 1ijtA1 VAL 125 HB -0.06 -0.17 -0.01 -0.04 2.12 1.84 1ijtA1 VAL 125 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.62 1ijtA1 VAL 125 HG23 0.02 0.05 -0.26 -0.04 0.95 0.72 1ijtA1 VAL 126 H 0.17 0.72 0.40 -0.55 8.24 8.98 1ijtA1 VAL 126 HA 0.10 0.21 1.09 -0.75 4.13 4.78 1ijtA1 VAL 126 HB 0.13 0.06 0.01 -0.04 2.12 2.28 1ijtA1 VAL 126 HG13 0.12 -0.03 -0.32 -0.04 0.97 0.70 1ijtA1 VAL 126 HG23 0.28 0.01 -0.18 -0.04 0.95 1.01 1ijtA1 SER 127 H 0.12 0.49 0.39 -0.55 8.46 8.92 1ijtA1 SER 127 HA 0.31 0.38 0.99 -0.75 4.49 5.42 1ijtA1 SER 127 HB2 0.24 -0.00 0.10 -0.04 3.95 4.25 1ijtA1 SER 127 HB3 0.21 -0.02 0.02 -0.04 3.93 4.10 1ijtA1 ILE 128 H 0.34 0.30 0.17 -0.55 8.25 8.51 1ijtA1 ILE 128 HA 0.06 0.26 0.90 -0.75 4.18 4.64 1ijtA1 ILE 128 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 1ijtA1 ILE 128 HG12 -0.13 0.06 -0.28 -0.04 1.49 1.10 1ijtA1 ILE 128 HG13 0.08 -0.05 -0.45 -0.04 1.21 0.74 1ijtA1 ILE 128 HG23 -0.16 -0.00 -0.20 -0.04 0.93 0.52 1ijtA1 ILE 128 HD13 -0.64 -0.00 -0.17 -0.04 0.88 0.03 1ijtA1 PHE 129 H 0.12 0.66 0.20 -0.55 8.34 8.76 1ijtA1 PHE 129 HA -0.27 0.17 0.95 -0.75 4.62 4.71 1ijtA1 PHE 129 HB2 -0.45 -0.01 -0.08 -0.04 3.15 2.56 1ijtA1 PHE 129 HB3 -0.22 -0.02 0.10 -0.04 3.06 2.87 1ijtA1 PHE 129 HD2 -1.15 -0.07 -0.28 -0.04 7.28 5.74 1ijtA1 PHE 129 HE2 -0.36 0.09 -0.26 -0.04 7.38 6.82 1ijtA1 PHE 129 HZ -0.21 0.05 -0.09 -0.04 7.32 7.03 1ijtA1 GLY 130 H -0.60 0.79 0.25 -0.55 8.43 8.33 1ijtA1 GLY 130 HA2 -0.24 0.22 0.65 -0.51 4.01 4.13 1ijtA1 GLY 130 HA3 -0.31 -0.01 0.42 -0.51 4.01 3.60 1ijtA1 VAL 131 H -0.17 0.53 0.34 -0.55 8.24 8.38 1ijtA1 VAL 131 HA -0.08 0.04 0.27 -0.75 4.13 3.60 1ijtA1 VAL 131 HB -0.06 0.02 0.14 -0.04 2.12 2.18 1ijtA1 VAL 131 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1ijtA1 VAL 131 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1ijtA1 ALA 132 H -0.11 0.15 -0.08 -0.55 8.40 7.82 1ijtA1 ALA 132 HA -0.04 0.14 0.51 -0.75 4.34 4.20 1ijtA1 ALA 132 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 1ijtA1 SER 133 H -0.11 0.07 -0.13 -0.55 8.46 7.75 1ijtA1 SER 133 HA 0.05 0.06 0.43 -0.75 4.49 4.27 1ijtA1 SER 133 HB2 0.18 0.02 -0.48 -0.04 3.95 3.62 1ijtA1 SER 133 HB3 -0.01 0.11 -0.12 -0.04 3.93 3.87 1ijtA1 ARG 134 H -0.33 0.46 -0.27 -0.55 8.46 7.77 1ijtA1 ARG 134 HA -0.53 0.06 0.19 -0.75 4.34 3.31 1ijtA1 ARG 134 HB2 -0.14 0.24 0.22 -0.04 1.90 2.18 1ijtA1 ARG 134 HB3 0.00 -0.07 0.19 -0.04 1.80 1.88 1ijtA1 ARG 134 HG2 -0.04 0.10 -0.51 -0.04 1.67 1.18 1ijtA1 ARG 134 HG3 0.00 -0.08 -0.08 -0.04 1.67 1.47 1ijtA1 ARG 134 HD2 0.19 -0.10 -0.00 -0.04 3.22 3.26 1ijtA1 ARG 134 HD3 0.03 0.14 -0.01 -0.04 3.22 3.33 1ijtA1 PHE 135 H -0.26 0.07 -0.11 -0.55 8.34 7.48 1ijtA1 PHE 135 HA -0.01 0.28 0.77 -0.75 4.62 4.91 1ijtA1 PHE 135 HB2 -0.13 -0.08 -0.12 -0.04 3.15 2.77 1ijtA1 PHE 135 HB3 -0.04 -0.00 -0.17 -0.04 3.06 2.80 1ijtA1 PHE 135 HD2 -0.02 -0.10 -0.56 -0.04 7.28 6.56 1ijtA1 PHE 135 HE2 0.02 0.08 -0.09 -0.04 7.38 7.35 1ijtA1 PHE 135 HZ 0.03 0.00 -0.16 -0.04 7.32 7.15 1ijtA1 PHE 136 H 0.38 0.75 0.22 -0.55 8.34 9.13 1ijtA1 PHE 136 HA 0.18 0.09 0.77 -0.75 4.62 4.90 1ijtA1 PHE 136 HB2 0.15 0.03 0.09 -0.04 3.15 3.38 1ijtA1 PHE 136 HB3 0.19 0.10 0.02 -0.04 3.06 3.33 1ijtA1 PHE 136 HD2 0.17 0.10 -0.20 -0.04 7.28 7.31 1ijtA1 PHE 136 HE2 -0.23 -0.00 -0.14 -0.04 7.38 6.97 1ijtA1 PHE 136 HZ -0.56 0.01 -0.08 -0.04 7.32 6.64 1ijtA1 VAL 137 H 0.19 0.63 0.36 -0.55 8.24 8.88 1ijtA1 VAL 137 HA 0.00 0.07 0.60 -0.75 4.13 4.05 1ijtA1 VAL 137 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 1ijtA1 VAL 137 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1ijtA1 VAL 137 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 1ijtA1 ALA 138 H -0.14 0.54 0.40 -0.55 8.40 8.65 1ijtA1 ALA 138 HA 0.12 0.28 0.91 -0.75 4.34 4.89 1ijtA1 ALA 138 HB3 -0.61 -0.03 -0.16 -0.04 1.41 0.57 1ijtA1 MET 139 H 0.06 0.55 0.27 -0.55 8.47 8.80 1ijtA1 MET 139 HA 0.22 0.29 0.86 -0.75 4.52 5.13 1ijtA1 MET 139 HB2 0.38 0.01 -0.23 -0.04 2.15 2.27 1ijtA1 MET 139 HB3 0.25 -0.03 0.03 -0.04 2.03 2.24 1ijtA1 MET 139 HG2 0.17 0.18 -0.24 -0.04 2.63 2.69 1ijtA1 MET 139 HG3 0.17 -0.04 -0.46 -0.04 2.56 2.19 1ijtA1 MET 139 HE3 0.22 0.05 -0.30 -0.04 2.10 2.03 1ijtA1 SER 140 H 0.26 0.48 0.15 -0.55 8.46 8.80 1ijtA1 SER 140 HA 0.24 0.17 0.58 -0.75 4.49 4.72 1ijtA1 SER 140 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.04 1ijtA1 SER 140 HB3 0.06 0.17 0.09 -0.04 3.93 4.21 1ijtA1 SER 141 H -0.17 0.19 0.16 -0.55 8.46 8.09 1ijtA1 SER 141 HA -1.79 0.18 0.40 -0.75 4.49 2.51 1ijtA1 SER 141 HB2 -0.41 0.08 0.12 -0.04 3.95 3.69 1ijtA1 SER 141 HB3 -0.34 0.02 0.12 -0.04 3.93 3.68 1ijtA1 LYS 142 H -0.14 -0.05 -0.45 -0.55 8.42 7.22 1ijtA1 LYS 142 HA -0.09 0.26 0.72 -0.75 4.32 4.46 1ijtA1 LYS 142 HB2 -0.04 -0.08 0.00 -0.04 1.87 1.71 1ijtA1 LYS 142 HB3 -0.04 0.05 0.11 -0.04 1.79 1.87 1ijtA1 LYS 142 HG2 -0.06 0.09 -0.04 -0.04 1.46 1.41 1ijtA1 LYS 142 HG3 -0.08 -0.09 -0.09 -0.04 1.46 1.16 1ijtA1 LYS 142 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1ijtA1 LYS 142 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 1ijtA1 LYS 142 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1ijtA1 LYS 142 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1ijtA1 GLY 143 H -0.09 0.52 -0.39 -0.55 8.43 7.92 1ijtA1 GLY 143 HA2 0.05 0.16 0.22 -0.51 4.01 3.93 1ijtA1 GLY 143 HA3 0.03 -0.03 0.50 -0.51 4.01 3.99 1ijtA1 LYS 144 H 0.04 -0.04 -0.24 -0.55 8.42 7.62 1ijtA1 LYS 144 HA 0.07 0.13 0.65 -0.75 4.32 4.42 1ijtA1 LYS 144 HB2 0.03 0.02 -0.03 -0.04 1.87 1.85 1ijtA1 LYS 144 HB3 0.06 -0.12 0.07 -0.04 1.79 1.76 1ijtA1 LYS 144 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.35 1ijtA1 LYS 144 HG3 0.10 0.21 -0.33 -0.04 1.46 1.41 1ijtA1 LYS 144 HD2 0.05 -0.03 0.06 -0.04 1.69 1.72 1ijtA1 LYS 144 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1ijtA1 LYS 144 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 1ijtA1 LYS 144 HE3 0.04 0.18 0.06 -0.04 2.99 3.23 1ijtA1 LEU 145 H 0.09 0.16 0.23 -0.55 8.37 8.30 1ijtA1 LEU 145 HA 0.12 0.32 0.79 -0.75 4.35 4.82 1ijtA1 LEU 145 HB2 0.04 -0.06 0.20 -0.04 1.64 1.78 1ijtA1 LEU 145 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1ijtA1 LEU 145 HG 0.08 0.03 0.09 -0.04 1.64 1.79 1ijtA1 LEU 145 HD13 0.01 -0.04 0.08 -0.04 0.93 0.94 1ijtA1 LEU 145 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1ijtA1 TYR 146 H -0.08 0.71 0.40 -0.55 8.29 8.77 1ijtA1 TYR 146 HA -0.02 0.08 0.65 -0.75 4.56 4.53 1ijtA1 TYR 146 HB2 -0.00 0.04 0.10 -0.04 3.06 3.16 1ijtA1 TYR 146 HB3 0.01 -0.01 -0.32 -0.04 2.98 2.63 1ijtA1 TYR 146 HD2 0.04 0.23 -0.24 -0.04 7.15 7.14 1ijtA1 TYR 146 HE2 0.03 -0.03 -0.30 -0.04 6.85 6.50 1ijtA1 GLY 147 H 0.06 0.50 0.26 -0.55 8.43 8.70 1ijtA1 GLY 147 HA2 0.01 0.27 0.77 -0.51 4.01 4.55 1ijtA1 GLY 147 HA3 -0.12 -0.01 0.28 -0.51 4.01 3.65 1ijtA1 SER 148 H 0.19 0.69 0.26 -0.55 8.46 9.05 1ijtA1 SER 148 HA 0.14 0.19 0.91 -0.75 4.49 4.98 1ijtA1 SER 148 HB2 -0.12 -0.03 -0.11 -0.04 3.95 3.65 1ijtA1 SER 148 HB3 0.06 -0.02 0.10 -0.04 3.93 4.03 1ijtA1 PRO 149 HA -0.26 0.24 0.56 -0.51 4.44 4.48 1ijtA1 PRO 149 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 1ijtA1 PRO 149 HB3 -0.43 0.06 0.08 -0.04 2.02 1.69 1ijtA1 PRO 149 HG2 0.16 -0.01 0.02 -0.04 2.03 2.15 1ijtA1 PRO 149 HG3 0.16 0.03 0.05 -0.04 2.03 2.23 1ijtA1 PRO 149 HD2 -0.10 0.05 0.25 -0.04 3.68 3.84 1ijtA1 PRO 149 HD3 0.34 0.22 0.11 -0.04 3.65 4.28 1ijtA1 PHE 150 H -0.37 0.11 -0.31 -0.55 8.34 7.23 1ijtA1 PHE 150 HA 0.23 0.19 0.74 -0.75 4.62 5.03 1ijtA1 PHE 150 HB2 0.09 0.01 0.03 -0.04 3.15 3.24 1ijtA1 PHE 150 HB3 0.09 0.07 -0.07 -0.04 3.06 3.11 1ijtA1 PHE 150 HD2 0.06 0.08 -0.26 -0.04 7.28 7.11 1ijtA1 PHE 150 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 1ijtA1 PHE 150 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.30 1ijtA1 PHE 151 H 0.32 0.14 0.09 -0.55 8.34 8.34 1ijtA1 PHE 151 HA -0.62 0.06 0.53 -0.75 4.62 3.83 1ijtA1 PHE 151 HB2 -0.36 0.03 0.08 -0.04 3.15 2.85 1ijtA1 PHE 151 HB3 -0.15 -0.01 0.09 -0.04 3.06 2.96 1ijtA1 PHE 151 HD2 -0.67 -0.02 0.00 -0.04 7.28 6.55 1ijtA1 PHE 151 HE2 -0.19 0.06 -0.07 -0.04 7.38 7.14 1ijtA1 PHE 151 HZ -0.12 0.00 -0.13 -0.04 7.32 7.04 1ijtA1 THR 152 H -0.33 0.19 0.23 -0.55 8.28 7.83 1ijtA1 THR 152 HA -0.20 0.26 0.83 -0.75 4.39 4.53 1ijtA1 THR 152 HB -0.02 -0.07 0.15 -0.04 4.32 4.34 1ijtA1 THR 152 HG23 0.14 0.09 -0.28 -0.04 1.22 1.13 1ijtA1 ASP 153 H -0.15 0.22 0.14 -0.55 8.40 8.06 1ijtA1 ASP 153 HA -0.30 0.15 0.47 -0.75 4.63 4.20 1ijtA1 ASP 153 HB2 -0.13 0.05 0.16 -0.04 2.71 2.74 1ijtA1 ASP 153 HB3 -0.15 0.04 0.11 -0.04 2.70 2.67 1ijtA1 GLU 154 H -0.13 0.05 -0.45 -0.55 8.60 7.53 1ijtA1 GLU 154 HA -0.15 0.19 0.89 -0.75 4.29 4.47 1ijtA1 GLU 154 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.09 1ijtA1 GLU 154 HB3 0.11 0.12 0.18 -0.04 1.99 2.36 1ijtA1 GLU 154 HG2 0.08 0.06 -0.03 -0.04 2.34 2.41 1ijtA1 GLU 154 HG3 0.06 -0.09 -0.07 -0.04 2.34 2.20 1ijtA1 CYS 155 H -0.25 0.36 -0.20 -0.55 8.50 7.86 1ijtA1 CYS 155 HA 0.01 0.32 0.95 -0.75 4.58 5.11 1ijtA1 CYS 155 HB2 -0.15 0.10 0.15 -0.04 2.97 3.03 1ijtA1 CYS 155 HB3 0.20 0.00 0.21 -0.04 2.97 3.33 1ijtA1 THR 156 H -0.34 0.07 -0.21 -0.55 8.28 7.25 1ijtA1 THR 156 HA 0.01 0.36 0.99 -0.75 4.39 5.00 1ijtA1 THR 156 HB -0.22 0.01 -0.06 -0.04 4.32 4.01 1ijtA1 THR 156 HG23 -0.20 0.01 -0.14 -0.04 1.22 0.85 1ijtA1 PHE 157 H 0.19 0.64 0.34 -0.55 8.34 8.96 1ijtA1 PHE 157 HA 0.11 0.18 0.96 -0.75 4.62 5.12 1ijtA1 PHE 157 HB2 0.18 0.00 -0.09 -0.04 3.15 3.20 1ijtA1 PHE 157 HB3 0.22 -0.00 -0.23 -0.04 3.06 3.01 1ijtA1 PHE 157 HD2 0.07 0.04 -0.47 -0.04 7.28 6.88 1ijtA1 PHE 157 HE2 0.04 0.15 -0.21 -0.04 7.38 7.32 1ijtA1 PHE 157 HZ -0.00 -0.08 -0.38 -0.04 7.32 6.82 1ijtA1 LYS 158 H 0.21 0.68 0.26 -0.55 8.42 9.01 1ijtA1 LYS 158 HA 0.15 0.24 0.82 -0.75 4.32 4.78 1ijtA1 LYS 158 HB2 0.09 -0.10 0.17 -0.04 1.87 1.99 1ijtA1 LYS 158 HB3 0.09 0.04 0.01 -0.04 1.79 1.89 1ijtA1 LYS 158 HG2 0.21 0.02 -0.05 -0.04 1.46 1.60 1ijtA1 LYS 158 HG3 0.17 0.00 -0.05 -0.04 1.46 1.54 1ijtA1 LYS 158 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1ijtA1 LYS 158 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.68 1ijtA1 LYS 158 HE2 0.15 -0.01 -0.04 -0.04 2.99 3.05 1ijtA1 LYS 158 HE3 -0.15 0.06 -0.02 -0.04 2.99 2.84 1ijtA1 GLU 159 H 0.10 0.59 0.31 -0.55 8.60 9.05 1ijtA1 GLU 159 HA -0.30 0.19 0.76 -0.75 4.29 4.19 1ijtA1 GLU 159 HB2 0.18 -0.02 -0.02 -0.04 2.09 2.19 1ijtA1 GLU 159 HB3 0.06 -0.05 0.14 -0.04 1.99 2.09 1ijtA1 GLU 159 HG2 -0.05 -0.02 -0.21 -0.04 2.34 2.02 1ijtA1 GLU 159 HG3 -0.28 0.05 -0.09 -0.04 2.34 1.97 1ijtA1 ILE 160 H -0.16 0.74 0.32 -0.55 8.25 8.60 1ijtA1 ILE 160 HA -0.00 0.09 0.92 -0.75 4.18 4.44 1ijtA1 ILE 160 HB 0.06 -0.04 0.11 -0.04 1.89 1.98 1ijtA1 ILE 160 HG12 0.06 0.01 -0.14 -0.04 1.49 1.38 1ijtA1 ILE 160 HG13 0.06 0.01 -0.39 -0.04 1.21 0.85 1ijtA1 ILE 160 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 1ijtA1 ILE 160 HD13 0.20 -0.02 -0.07 -0.04 0.88 0.95 1ijtA1 LEU 161 H -0.00 0.10 0.19 -0.55 8.37 8.10 1ijtA1 LEU 161 HA -0.01 0.17 0.51 -0.75 4.35 4.26 1ijtA1 LEU 161 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 1ijtA1 LEU 161 HB3 0.00 -0.07 0.11 -0.04 1.64 1.65 1ijtA1 LEU 161 HG 0.01 0.12 -0.17 -0.04 1.64 1.56 1ijtA1 LEU 161 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1ijtA1 LEU 161 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 1ijtA1 LEU 162 H 0.00 0.68 0.31 -0.55 8.37 8.82 1ijtA1 LEU 162 HA -0.05 0.11 0.76 -0.75 4.35 4.41 1ijtA1 LEU 162 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.37 1ijtA1 LEU 162 HB3 -0.24 -0.01 0.05 -0.04 1.64 1.40 1ijtA1 LEU 162 HG -0.09 0.07 -0.32 -0.04 1.64 1.26 1ijtA1 LEU 162 HD13 -0.50 -0.02 -0.36 -0.04 0.93 0.01 1ijtA1 LEU 162 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1ijtA1 PRO 163 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1ijtA1 PRO 163 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1ijtA1 PRO 163 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1ijtA1 PRO 163 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1ijtA1 PRO 163 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1ijtA1 PRO 163 HD2 -0.09 0.13 0.16 -0.04 3.68 3.83 1ijtA1 PRO 163 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 1ijtA1 ASN 164 H 0.05 0.10 0.19 -0.55 8.53 8.32 1ijtA1 ASN 164 HA 0.07 0.01 0.36 -0.75 4.76 4.44 1ijtA1 ASN 164 HB2 0.23 0.17 -0.18 -0.04 2.88 3.06 1ijtA1 ASN 164 HB3 0.20 0.02 0.20 -0.04 2.79 3.17 1ijtA1 ASN 164 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.00 1ijtA1 ASN 164 HD22 0.09 0.04 -0.05 -0.04 7.74 7.78 1ijtA1 ASN 165 H 0.06 0.11 -0.13 -0.55 8.53 8.02 1ijtA1 ASN 165 HA 0.03 0.02 0.30 -0.75 4.76 4.35 1ijtA1 ASN 165 HB2 0.01 -0.13 -0.25 -0.04 2.88 2.47 1ijtA1 ASN 165 HB3 -0.05 0.13 0.10 -0.04 2.79 2.93 1ijtA1 ASN 165 HD21 -0.00 -0.04 0.06 -0.04 7.03 7.01 1ijtA1 ASN 165 HD22 -0.04 0.06 0.09 -0.04 7.74 7.81 1ijtA1 TYR 166 H 0.25 0.25 -0.56 -0.55 8.29 7.68 1ijtA1 TYR 166 HA 0.08 0.16 0.56 -0.75 4.56 4.60 1ijtA1 TYR 166 HB2 -0.07 0.05 -0.08 -0.04 3.06 2.92 1ijtA1 TYR 166 HB3 -0.02 -0.04 -0.12 -0.04 2.98 2.76 1ijtA1 TYR 166 HD2 0.07 0.03 -0.36 -0.04 7.15 6.84 1ijtA1 TYR 166 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 1ijtA1 ASN 167 H 0.24 0.70 0.37 -0.55 8.53 9.30 1ijtA1 ASN 167 HA -0.02 0.24 0.95 -0.75 4.76 5.17 1ijtA1 ASN 167 HB2 0.06 -0.00 0.02 -0.04 2.88 2.92 1ijtA1 ASN 167 HB3 -0.40 0.01 -0.08 -0.04 2.79 2.28 1ijtA1 ASN 167 HD21 0.06 -0.04 -0.09 -0.04 7.03 6.92 1ijtA1 ASN 167 HD22 0.14 -0.01 -0.06 -0.04 7.74 7.77 1ijtA1 ALA 168 H -0.10 0.64 0.35 -0.55 8.40 8.75 1ijtA1 ALA 168 HA 0.25 0.43 0.94 -0.75 4.34 5.21 1ijtA1 ALA 168 HB3 0.14 -0.02 0.04 -0.04 1.41 1.52 1ijtA1 TYR 169 H 0.39 0.27 0.16 -0.55 8.29 8.56 1ijtA1 TYR 169 HA 0.15 0.40 0.99 -0.75 4.56 5.35 1ijtA1 TYR 169 HB2 -0.13 -0.05 0.11 -0.04 3.06 2.95 1ijtA1 TYR 169 HB3 -0.16 -0.01 -0.10 -0.04 2.98 2.67 1ijtA1 TYR 169 HD2 -0.00 0.03 -0.24 -0.04 7.15 6.90 1ijtA1 TYR 169 HE2 0.06 0.01 -0.18 -0.04 6.85 6.70 1ijtA1 GLU 170 H 0.16 0.54 0.23 -0.55 8.60 8.99 1ijtA1 GLU 170 HA -0.31 0.29 1.05 -0.75 4.29 4.56 1ijtA1 GLU 170 HB2 -0.64 -0.03 -0.04 -0.04 2.09 1.34 1ijtA1 GLU 170 HB3 -0.08 -0.03 0.12 -0.04 1.99 1.96 1ijtA1 GLU 170 HG2 -0.24 0.27 -0.25 -0.04 2.34 2.08 1ijtA1 GLU 170 HG3 -0.84 0.02 0.05 -0.04 2.34 1.52 1ijtA1 SER 171 H -0.03 0.72 0.31 -0.55 8.46 8.91 1ijtA1 SER 171 HA -0.15 0.09 0.47 -0.75 4.49 4.14 1ijtA1 SER 171 HB2 0.16 0.01 0.07 -0.04 3.95 4.14 1ijtA1 SER 171 HB3 0.05 0.28 0.16 -0.04 3.93 4.38 1ijtA1 TYR 172 H -0.18 0.57 0.34 -0.55 8.29 8.47 1ijtA1 TYR 172 HA -0.11 0.08 0.43 -0.75 4.56 4.21 1ijtA1 TYR 172 HB2 -0.13 -0.04 -0.19 -0.04 3.06 2.66 1ijtA1 TYR 172 HB3 -0.23 0.01 0.05 -0.04 2.98 2.78 1ijtA1 TYR 172 HD2 -0.11 0.01 -0.16 -0.04 7.15 6.85 1ijtA1 TYR 172 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 1ijtA1 LYS 173 H -0.23 0.10 0.03 -0.55 8.42 7.77 1ijtA1 LYS 173 HA -0.32 0.10 0.51 -0.75 4.32 3.86 1ijtA1 LYS 173 HB2 -0.32 0.18 0.16 -0.04 1.87 1.85 1ijtA1 LYS 173 HB3 -0.84 -0.02 0.06 -0.04 1.79 0.95 1ijtA1 LYS 173 HG2 -1.22 -0.00 -0.12 -0.04 1.46 0.08 1ijtA1 LYS 173 HG3 -0.37 0.00 0.08 -0.04 1.46 1.13 1ijtA1 LYS 173 HD2 -0.21 -0.01 -0.10 -0.04 1.69 1.32 1ijtA1 LYS 173 HD3 -0.31 -0.03 -0.09 -0.04 1.68 1.22 1ijtA1 LYS 173 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1ijtA1 LYS 173 HE3 -0.11 0.02 0.00 -0.04 2.99 2.86 1ijtA1 TYR 174 H -0.21 -0.00 -0.44 -0.55 8.29 7.08 1ijtA1 TYR 174 HA -0.06 0.23 0.86 -0.75 4.56 4.83 1ijtA1 TYR 174 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.01 1ijtA1 TYR 174 HB3 -0.02 0.07 0.01 -0.04 2.98 3.00 1ijtA1 TYR 174 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.06 1ijtA1 TYR 174 HE2 0.01 0.08 -0.07 -0.04 6.85 6.82 1ijtA1 PRO 175 HA -0.11 0.06 0.41 -0.51 4.44 4.29 1ijtA1 PRO 175 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.22 1ijtA1 PRO 175 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 1ijtA1 PRO 175 HG2 -0.11 -0.01 0.03 -0.04 2.03 1.90 1ijtA1 PRO 175 HG3 -0.19 0.13 0.01 -0.04 2.03 1.93 1ijtA1 PRO 175 HD2 -0.02 0.05 0.12 -0.04 3.68 3.78 1ijtA1 PRO 175 HD3 -0.15 0.30 -0.40 -0.04 3.65 3.36 1ijtA1 GLY 176 H -0.14 0.11 0.17 -0.55 8.43 8.02 1ijtA1 GLY 176 HA2 0.20 -0.05 0.35 -0.51 4.01 4.00 1ijtA1 GLY 176 HA3 0.09 0.13 0.61 -0.51 4.01 4.33 1ijtA1 MET 177 H -0.14 0.31 -0.09 -0.55 8.47 8.01 1ijtA1 MET 177 HA 0.17 0.45 0.97 -0.75 4.52 5.36 1ijtA1 MET 177 HB2 0.07 0.09 0.09 -0.04 2.15 2.36 1ijtA1 MET 177 HB3 0.10 -0.14 -0.11 -0.04 2.03 1.85 1ijtA1 MET 177 HG2 0.08 0.06 -0.31 -0.04 2.63 2.42 1ijtA1 MET 177 HG3 0.06 0.11 -0.29 -0.04 2.56 2.40 1ijtA1 MET 177 HE3 -0.05 0.02 -0.08 -0.04 2.10 1.96 1ijtA1 PHE 178 H 0.37 0.47 0.29 -0.55 8.34 8.92 1ijtA1 PHE 178 HA 0.19 0.24 1.20 -0.75 4.62 5.49 1ijtA1 PHE 178 HB2 0.12 -0.03 -0.14 -0.04 3.15 3.06 1ijtA1 PHE 178 HB3 0.17 0.07 -0.02 -0.04 3.06 3.24 1ijtA1 PHE 178 HD2 0.11 0.10 -0.27 -0.04 7.28 7.17 1ijtA1 PHE 178 HE2 0.06 0.05 -0.12 -0.04 7.38 7.33 1ijtA1 PHE 178 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1ijtA1 ILE 179 H 0.26 0.55 0.30 -0.55 8.25 8.82 1ijtA1 ILE 179 HA 0.10 0.00 0.46 -0.75 4.18 3.99 1ijtA1 ILE 179 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 1ijtA1 ILE 179 HG12 -0.29 -0.02 -0.07 -0.04 1.49 1.07 1ijtA1 ILE 179 HG13 -0.22 0.09 -0.01 -0.04 1.21 1.03 1ijtA1 ILE 179 HG23 -0.22 -0.01 -0.16 -0.04 0.93 0.50 1ijtA1 ILE 179 HD13 -1.06 -0.01 -0.13 -0.04 0.88 -0.36 1ijtA1 ALA 180 H 0.15 0.18 0.21 -0.55 8.40 8.39 1ijtA1 ALA 180 HA 0.35 0.30 0.63 -0.75 4.34 4.86 1ijtA1 ALA 180 HB3 0.11 -0.01 -0.32 -0.04 1.41 1.15 1ijtA1 LEU 181 H 0.04 0.58 0.22 -0.55 8.37 8.66 1ijtA1 LEU 181 HA 0.01 0.15 0.75 -0.75 4.35 4.50 1ijtA1 LEU 181 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 1ijtA1 LEU 181 HB3 -0.08 0.01 -0.19 -0.04 1.64 1.34 1ijtA1 LEU 181 HG 0.32 -0.03 -0.36 -0.04 1.64 1.52 1ijtA1 LEU 181 HD13 0.18 0.00 -0.27 -0.04 0.93 0.80 1ijtA1 LEU 181 HD23 0.01 0.04 -0.41 -0.04 0.89 0.49 1ijtA1 GLY 182 H -0.10 0.75 0.15 -0.55 8.43 8.69 1ijtA1 GLY 182 HA2 -0.06 0.16 0.66 -0.51 4.01 4.25 1ijtA1 GLY 182 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 1ijtA1 LYS 183 H -0.04 0.19 0.12 -0.55 8.42 8.13 1ijtA1 LYS 183 HA 0.08 0.13 0.12 -0.75 4.32 3.90 1ijtA1 LYS 183 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 1ijtA1 LYS 183 HB3 -0.00 0.01 0.13 -0.04 1.79 1.89 1ijtA1 LYS 183 HG2 -0.02 -0.04 0.09 -0.04 1.46 1.44 1ijtA1 LYS 183 HG3 -0.00 0.05 -0.15 -0.04 1.46 1.32 1ijtA1 LYS 183 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1ijtA1 LYS 183 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1ijtA1 LYS 183 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ijtA1 LYS 183 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1ijtA1 ASN 184 H -0.09 0.03 -0.41 -0.55 8.53 7.51 1ijtA1 ASN 184 HA -0.02 0.17 0.59 -0.75 4.76 4.75 1ijtA1 ASN 184 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 1ijtA1 ASN 184 HB3 -0.04 0.00 0.04 -0.04 2.79 2.75 1ijtA1 ASN 184 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 1ijtA1 ASN 184 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.68 1ijtA1 GLY 185 H -0.52 0.49 -0.52 -0.55 8.43 7.33 1ijtA1 GLY 185 HA2 -1.79 0.06 0.16 -0.51 4.01 1.94 1ijtA1 GLY 185 HA3 -1.32 0.11 0.41 -0.51 4.01 2.70 1ijtA1 LYS 186 H -0.24 -0.05 -0.31 -0.55 8.42 7.26 1ijtA1 LYS 186 HA -0.12 0.16 0.91 -0.75 4.32 4.51 1ijtA1 THR 187 H -0.04 0.15 0.20 -0.55 8.28 8.04 1ijtA1 THR 187 HA 0.00 0.20 0.63 -0.75 4.39 4.47 1ijtA1 THR 187 HB 0.02 0.12 0.16 -0.04 4.32 4.58 1ijtA1 THR 187 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1ijtA1 LYS 188 H 0.04 0.58 0.22 -0.55 8.42 8.70 1ijtA1 LYS 188 HA 0.01 0.11 0.77 -0.75 4.32 4.45 1ijtA1 LYS 188 HB2 0.04 0.03 -0.20 -0.04 1.87 1.69 1ijtA1 LYS 188 HB3 0.02 0.05 -0.08 -0.04 1.79 1.75 1ijtA1 LYS 188 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 1ijtA1 LYS 188 HG3 -0.02 -0.05 -0.37 -0.04 1.46 0.98 1ijtA1 LYS 188 HD2 -0.01 0.03 -0.27 -0.04 1.69 1.40 1ijtA1 LYS 188 HD3 -0.00 0.08 -0.13 -0.04 1.68 1.58 1ijtA1 LYS 188 HE2 -0.04 -0.17 -0.04 -0.04 2.99 2.70 1ijtA1 LYS 188 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1ijtA1 LYS 189 H 0.02 0.09 0.09 -0.55 8.42 8.07 1ijtA1 LYS 189 HA 0.05 0.17 0.53 -0.75 4.32 4.31 1ijtA1 LYS 189 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 1ijtA1 LYS 189 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 1ijtA1 LYS 189 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1ijtA1 LYS 189 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1ijtA1 LYS 189 HD2 0.03 0.03 -0.13 -0.04 1.69 1.57 1ijtA1 LYS 189 HD3 0.01 0.00 -0.07 -0.04 1.68 1.59 1ijtA1 LYS 189 HE2 0.01 -0.08 -0.10 -0.04 2.99 2.77 1ijtA1 LYS 189 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1ijtA1 GLY 190 H 0.08 0.83 0.41 -0.55 8.43 9.21 1ijtA1 GLY 190 HA2 0.15 0.35 0.47 -0.51 4.01 4.47 1ijtA1 GLY 190 HA3 0.13 -0.01 0.36 -0.51 4.01 3.99 1ijtA1 ASN 191 H 0.06 0.07 -0.32 -0.55 8.53 7.80 1ijtA1 ASN 191 HA 0.09 0.31 0.83 -0.75 4.76 5.24 1ijtA1 ASN 191 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 1ijtA1 ASN 191 HB3 0.03 -0.00 -0.09 -0.04 2.79 2.69 1ijtA1 ASN 191 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 1ijtA1 ASN 191 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68 1ijtA1 ARG 192 H 0.07 0.41 -0.38 -0.55 8.46 8.01 1ijtA1 ARG 192 HA 0.03 0.19 0.82 -0.75 4.34 4.63 1ijtA1 ARG 192 HB2 0.03 0.05 0.05 -0.04 1.90 1.98 1ijtA1 ARG 192 HB3 0.02 -0.05 0.16 -0.04 1.80 1.89 1ijtA1 ARG 192 HG2 0.02 0.08 -0.06 -0.04 1.67 1.67 1ijtA1 ARG 192 HG3 0.02 -0.09 -0.33 -0.04 1.67 1.23 1ijtA1 ARG 192 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1ijtA1 ARG 192 HD3 0.01 -0.10 0.02 -0.04 3.22 3.12 1ijtA1 VAL 193 H 0.09 0.31 -0.06 -0.55 8.24 8.03 1ijtA1 VAL 193 HA 0.01 0.10 0.81 -0.75 4.13 4.30 1ijtA1 VAL 193 HB 0.02 -0.03 -0.06 -0.04 2.12 2.01 1ijtA1 VAL 193 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 1ijtA1 VAL 193 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 1ijtA1 SER 194 H -0.05 0.12 0.17 -0.55 8.46 8.15 1ijtA1 SER 194 HA -0.14 0.34 0.86 -0.75 4.49 4.79 1ijtA1 SER 194 HB2 -0.08 0.05 0.09 -0.04 3.95 3.96 1ijtA1 SER 194 HB3 -0.03 0.09 -0.08 -0.04 3.93 3.87 1ijtA1 PRO 195 HA -0.30 0.15 0.34 -0.51 4.44 4.12 1ijtA1 PRO 195 HB2 -0.19 0.07 -0.01 -0.04 2.28 2.10 1ijtA1 PRO 195 HB3 -0.79 0.04 0.03 -0.04 2.02 1.26 1ijtA1 PRO 195 HG2 -0.17 0.01 -0.02 -0.04 2.03 1.81 1ijtA1 PRO 195 HG3 -0.20 0.06 0.02 -0.04 2.03 1.86 1ijtA1 PRO 195 HD2 -0.24 0.08 0.20 -0.04 3.68 3.68 1ijtA1 PRO 195 HD3 -1.20 0.20 0.12 -0.04 3.65 2.73 1ijtA1 THR 196 H -0.11 0.01 -0.52 -0.55 8.28 7.12 1ijtA1 THR 196 HA 0.04 0.17 0.55 -0.75 4.39 4.40 1ijtA1 THR 196 HB -0.02 0.00 0.06 -0.04 4.32 4.32 1ijtA1 THR 196 HG23 -0.03 0.00 -0.04 -0.04 1.22 1.11 1ijtA1 MET 197 H -0.11 0.44 -0.19 -0.55 8.47 8.06 1ijtA1 MET 197 HA -0.18 0.08 0.63 -0.75 4.52 4.30 1ijtA1 MET 197 HB2 -0.11 0.15 0.16 -0.04 2.15 2.31 1ijtA1 MET 197 HB3 -0.13 -0.11 0.06 -0.04 2.03 1.82 1ijtA1 MET 197 HG2 -0.08 0.03 0.02 -0.04 2.63 2.57 1ijtA1 MET 197 HG3 -0.08 -0.06 0.00 -0.04 2.56 2.38 1ijtA1 MET 197 HE3 -0.04 0.02 0.05 -0.04 2.10 2.09 1ijtA1 LYS 198 H -0.29 0.15 0.18 -0.55 8.42 7.91 1ijtA1 LYS 198 HA -0.98 0.15 0.36 -0.75 4.32 3.10 1ijtA1 VAL 199 H -0.20 0.01 -0.29 -0.55 8.24 7.21 1ijtA1 VAL 199 HA -0.18 0.13 0.39 -0.75 4.13 3.72 1ijtA1 VAL 199 HB -0.05 0.05 -0.01 -0.04 2.12 2.07 1ijtA1 VAL 199 HG13 -0.08 -0.03 0.04 -0.04 0.97 0.85 1ijtA1 VAL 199 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1ijtA1 THR 200 H -0.17 0.41 -0.52 -0.55 8.28 7.45 1ijtA1 THR 200 HA 0.22 0.31 0.89 -0.75 4.39 5.05 1ijtA1 THR 200 HB 0.21 -0.07 0.05 -0.04 4.32 4.47 1ijtA1 THR 200 HG23 0.02 -0.05 -0.32 -0.04 1.22 0.84 1ijtA1 HIS 201 H -0.13 0.37 -0.22 -0.55 8.41 7.88 1ijtA1 HIS 201 HA 0.10 0.19 0.67 -0.75 4.63 4.83 1ijtA1 HIS 201 HB2 -0.26 0.04 0.20 -0.04 3.26 3.21 1ijtA1 HIS 201 HB3 -0.25 -0.03 -0.06 -0.04 3.20 2.82 1ijtA1 HIS 201 HD2 -0.05 -0.15 -0.62 -0.04 6.97 6.11 1ijtA1 HIS 201 HE1 -0.11 -0.04 -0.15 -0.04 7.75 7.42 1ijtA1 PHE 202 H 0.48 0.72 0.33 -0.55 8.34 9.31 1ijtA1 PHE 202 HA 0.28 0.33 0.93 -0.75 4.62 5.40 1ijtA1 PHE 202 HB2 0.40 0.07 0.02 -0.04 3.15 3.59 1ijtA1 PHE 202 HB3 0.21 -0.12 -0.23 -0.04 3.06 2.88 1ijtA1 PHE 202 HD2 0.19 0.11 -0.37 -0.04 7.28 7.18 1ijtA1 PHE 202 HE2 0.08 0.11 -0.22 -0.04 7.38 7.31 1ijtA1 PHE 202 HZ 0.03 -0.13 -0.31 -0.04 7.32 6.87 1ijtA1 LEU 203 H 0.25 0.72 0.30 -0.55 8.37 9.09 1ijtA1 LEU 203 HA -0.19 0.25 0.89 -0.75 4.35 4.55 1ijtA1 LEU 203 HB2 -1.18 -0.02 0.04 -0.04 1.64 0.43 1ijtA1 LEU 203 HB3 -0.00 -0.07 0.17 -0.04 1.64 1.69 1ijtA1 LEU 203 HG -0.14 0.10 -0.26 -0.04 1.64 1.31 1ijtA1 LEU 203 HD13 -0.43 0.04 -0.03 -0.04 0.93 0.47 1ijtA1 LEU 203 HD23 -0.18 -0.04 -0.04 -0.04 0.89 0.59 1ijtA1 PRO 204 HA 0.10 0.17 0.65 -0.51 4.44 4.85 1ijtA1 PRO 204 HB2 0.03 -0.02 0.11 -0.04 2.28 2.36 1ijtA1 PRO 204 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 1ijtA1 PRO 204 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1ijtA1 PRO 204 HG3 0.16 0.01 0.00 -0.04 2.03 2.16 1ijtA1 PRO 204 HD2 -0.02 0.17 0.30 -0.04 3.68 4.09 1ijtA1 PRO 204 HD3 0.06 0.29 0.41 -0.04 3.65 4.38 1ijtA1 ARG 205 H 0.07 0.72 0.50 -0.55 8.46 9.20 1ijtA1 ARG 205 HA -0.00 0.16 0.80 -0.75 4.34 4.54 1ijtA1 ARG 205 HB2 0.09 0.01 -0.01 -0.04 1.90 1.94 1ijtA1 ARG 205 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.74 1ijtA1 ARG 205 HG2 -0.03 0.25 -0.46 -0.04 1.67 1.39 1ijtA1 ARG 205 HG3 0.02 0.07 -0.21 -0.04 1.67 1.51 1ijtA1 ARG 205 HD2 -0.15 0.01 -0.07 -0.04 3.22 2.97 1ijtA1 ARG 205 HD3 -0.17 -0.02 -0.05 -0.04 3.22 2.94 1ijtA1 LEU 206 H -0.02 0.16 0.08 -0.55 8.37 8.04 1ijtA1 LEU 206 HA -0.02 0.06 0.20 -0.75 4.35 3.84