============================================================================= 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. PHE 38 1.000 -0.063 0.367 8.533 -99.200 -91.000 PHE 43 1.000 -6.503 4.809 5.461 -99.200 -91.000 TYR 51 0.840 -9.279 2.061 -3.663 -99.200 -91.000 PHE 57 1.000 9.450 2.850 -4.484 -99.200 -91.000 TYR 69 0.840 1.553 -2.439 -2.380 -99.200 -91.000 HIS 72 0.900 -2.743 -11.400 -1.476 -99.200 -91.000 TYR 74 0.840 -6.092 -12.411 3.266 -99.200 -91.000 TYR 85 0.840 -2.181 -2.798 -9.007 -99.200 -91.000 TYR 90 0.840 11.461 2.123 -8.961 -99.200 -91.000 TYR 97 0.840 13.015 5.673 -7.689 -99.200 -91.000 PHE 99 1.000 3.269 1.407 -9.063 -99.200 -91.000 TYR 116 0.840 -15.079 -5.804 2.631 -99.200 -91.000 PHE 122 1.000 6.613 -2.182 -3.338 -99.200 -91.000 HIS 130 0.900 10.070 -4.008 -0.208 -99.200 -91.000 TRP 133 1.040 1.065 -2.718 5.048 -99.200 -91.000 TRP6 133 1.020 2.510 -2.556 3.147 -99.200 -91.000 TRP 135 1.040 -3.651 -1.744 4.464 -99.200 -91.000 TRP6 135 1.020 -5.288 -0.668 3.085 -99.200 -91.000 TRP 143 1.040 -16.405 8.471 -0.673 -99.200 -91.000 TRP6 143 1.020 -14.095 7.961 -1.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajwA11 ALA 60 HA 0.00 0.00 0.20 -0.75 4.34 3.79 1ajwA11 ALA 60 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1ajwA11 VAL 61 H 0.00 0.05 0.14 -0.55 8.24 7.88 1ajwA11 VAL 61 HA 0.00 0.18 0.85 -0.75 4.13 4.41 1ajwA11 VAL 61 HB 0.00 -0.03 -0.02 -0.04 2.12 2.03 1ajwA11 VAL 61 HG13 0.00 0.03 0.05 -0.04 0.97 1.00 1ajwA11 VAL 61 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 1ajwA11 SER 62 H 0.00 -0.05 0.11 -0.55 8.46 7.97 1ajwA11 SER 62 HA 0.00 0.02 0.30 -0.75 4.49 4.05 1ajwA11 SER 62 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1ajwA11 SER 62 HB3 0.00 0.04 -0.28 -0.04 3.93 3.66 1ajwA11 ALA 63 H 0.01 0.07 0.07 -0.55 8.40 8.00 1ajwA11 ALA 63 HA 0.00 0.14 0.47 -0.75 4.34 4.20 1ajwA11 ALA 63 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 1ajwA11 ASP 64 H 0.00 0.16 -0.02 -0.55 8.40 7.99 1ajwA11 ASP 64 HA 0.01 0.20 0.53 -0.75 4.63 4.62 1ajwA11 ASP 64 HB2 0.01 0.18 -0.21 -0.04 2.71 2.65 1ajwA11 ASP 64 HB3 0.01 -0.09 0.09 -0.04 2.70 2.66 1ajwA11 PRO 65 HA 0.00 0.08 0.45 -0.51 4.44 4.47 1ajwA11 PRO 65 HB2 0.00 0.05 0.17 -0.04 2.28 2.46 1ajwA11 PRO 65 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1ajwA11 PRO 65 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1ajwA11 PRO 65 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1ajwA11 PRO 65 HD2 0.00 0.17 0.05 -0.04 3.68 3.87 1ajwA11 PRO 65 HD3 0.00 0.09 0.02 -0.04 3.65 3.72 1ajwA11 ASN 66 H 0.00 0.46 0.23 -0.55 8.53 8.68 1ajwA11 ASN 66 HA 0.00 -0.01 0.28 -0.75 4.76 4.28 1ajwA11 ASN 66 HB2 0.00 0.22 -0.13 -0.04 2.88 2.93 1ajwA11 ASN 66 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 1ajwA11 ASN 66 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1ajwA11 ASN 66 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1ajwA11 VAL 67 H 0.01 0.06 -0.43 -0.55 8.24 7.32 1ajwA11 VAL 67 HA 0.00 0.20 0.84 -0.75 4.13 4.42 1ajwA11 VAL 67 HB 0.00 -0.11 0.03 -0.04 2.12 2.01 1ajwA11 VAL 67 HG13 0.00 0.04 -0.05 -0.04 0.97 0.93 1ajwA11 VAL 67 HG23 0.00 0.03 -0.31 -0.04 0.95 0.63 1ajwA11 PRO 68 HA 0.01 0.06 0.38 -0.51 4.44 4.38 1ajwA11 PRO 68 HB2 0.02 0.00 -0.14 -0.04 2.28 2.12 1ajwA11 PRO 68 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1ajwA11 PRO 68 HG2 0.00 0.02 -0.12 -0.04 2.03 1.89 1ajwA11 PRO 68 HG3 0.01 0.05 -0.04 -0.04 2.03 2.01 1ajwA11 PRO 68 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 1ajwA11 PRO 68 HD3 0.01 0.15 -0.12 -0.04 3.65 3.64 1ajwA11 ASN 69 H 0.01 0.09 0.10 -0.55 8.53 8.19 1ajwA11 ASN 69 HA 0.01 0.10 0.66 -0.75 4.76 4.78 1ajwA11 ASN 69 HB2 0.01 0.07 0.07 -0.04 2.88 2.99 1ajwA11 ASN 69 HB3 -0.00 -0.06 0.22 -0.04 2.79 2.90 1ajwA11 ASN 69 HD21 0.01 0.05 -0.01 -0.04 7.03 7.03 1ajwA11 ASN 69 HD22 0.00 0.04 -0.05 -0.04 7.74 7.70 1ajwA11 VAL 70 H -0.05 0.09 0.15 -0.55 8.24 7.89 1ajwA11 VAL 70 HA -0.11 0.33 0.93 -0.75 4.13 4.52 1ajwA11 VAL 70 HB -0.40 -0.05 0.12 -0.04 2.12 1.76 1ajwA11 VAL 70 HG13 -1.06 0.00 -0.19 -0.04 0.97 -0.31 1ajwA11 VAL 70 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 1ajwA11 VAL 71 H -0.06 0.31 0.11 -0.55 8.24 8.04 1ajwA11 VAL 71 HA 0.19 0.14 0.67 -0.75 4.13 4.38 1ajwA11 VAL 71 HB 0.01 -0.06 -0.03 -0.04 2.12 2.01 1ajwA11 VAL 71 HG13 0.02 0.05 -0.09 -0.04 0.97 0.92 1ajwA11 VAL 71 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 1ajwA11 VAL 72 H 0.15 0.15 0.05 -0.55 8.24 8.05 1ajwA11 VAL 72 HA 0.11 0.05 0.50 -0.75 4.13 4.04 1ajwA11 VAL 72 HB -0.15 0.04 0.14 -0.04 2.12 2.11 1ajwA11 VAL 72 HG13 -0.12 -0.00 -0.19 -0.04 0.97 0.61 1ajwA11 VAL 72 HG23 0.47 -0.01 -0.04 -0.04 0.95 1.33 1ajwA11 THR 73 H 0.09 0.29 0.48 -0.55 8.28 8.59 1ajwA11 THR 73 HA -0.03 0.06 0.37 -0.75 4.39 4.04 1ajwA11 THR 73 HB -0.02 -0.02 -0.03 -0.04 4.32 4.21 1ajwA11 THR 73 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1ajwA11 ARG 74 H 0.01 0.23 0.16 -0.55 8.46 8.31 1ajwA11 ARG 74 HA -0.05 0.24 0.87 -0.75 4.34 4.65 1ajwA11 ARG 74 HB2 -0.01 -0.08 -0.01 -0.04 1.90 1.75 1ajwA11 ARG 74 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.78 1ajwA11 ARG 74 HG2 -0.02 0.09 0.03 -0.04 1.67 1.73 1ajwA11 ARG 74 HG3 -0.03 0.11 -0.29 -0.04 1.67 1.42 1ajwA11 ARG 74 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 1ajwA11 ARG 74 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.98 1ajwA11 LEU 75 H -0.04 0.39 0.28 -0.55 8.37 8.44 1ajwA11 LEU 75 HA 0.02 0.13 0.93 -0.75 4.35 4.68 1ajwA11 LEU 75 HB2 -0.06 -0.02 -0.24 -0.04 1.64 1.28 1ajwA11 LEU 75 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.54 1ajwA11 LEU 75 HG 0.09 -0.03 -0.04 -0.04 1.64 1.62 1ajwA11 LEU 75 HD13 0.21 -0.01 -0.13 -0.04 0.93 0.96 1ajwA11 LEU 75 HD23 -0.06 0.06 -0.29 -0.04 0.89 0.55 1ajwA11 THR 76 H 0.01 0.34 0.18 -0.55 8.28 8.27 1ajwA11 THR 76 HA -0.08 0.33 0.75 -0.75 4.39 4.64 1ajwA11 THR 76 HB -0.00 -0.04 0.13 -0.04 4.32 4.37 1ajwA11 THR 76 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1ajwA11 LEU 77 H -0.09 0.09 -0.11 -0.55 8.37 7.72 1ajwA11 LEU 77 HA 0.06 0.27 0.91 -0.75 4.35 4.83 1ajwA11 LEU 77 HB2 -0.26 -0.07 0.20 -0.04 1.64 1.47 1ajwA11 LEU 77 HB3 -0.04 0.02 0.13 -0.04 1.64 1.71 1ajwA11 LEU 77 HG -0.04 0.18 -0.45 -0.04 1.64 1.29 1ajwA11 LEU 77 HD13 -0.57 0.02 -0.14 -0.04 0.93 0.19 1ajwA11 LEU 77 HD23 0.17 0.01 -0.10 -0.04 0.89 0.92 1ajwA11 VAL 78 H 0.03 0.17 0.02 -0.55 8.24 7.92 1ajwA11 VAL 78 HA 0.00 0.04 0.48 -0.75 4.13 3.89 1ajwA11 VAL 78 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 1ajwA11 VAL 78 HG13 -0.00 0.03 0.03 -0.04 0.97 0.99 1ajwA11 VAL 78 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1ajwA11 CYS 79 H 0.02 0.19 0.10 -0.55 8.50 8.26 1ajwA11 CYS 79 HA 0.13 0.15 0.58 -0.75 4.58 4.69 1ajwA11 CYS 79 HB2 0.22 0.14 -0.50 -0.04 2.97 2.79 1ajwA11 CYS 79 HB3 0.12 -0.19 0.03 -0.04 2.97 2.89 1ajwA11 SER 80 H 0.15 0.02 0.18 -0.55 8.46 8.26 1ajwA11 SER 80 HA 0.02 0.25 0.94 -0.75 4.49 4.94 1ajwA11 SER 80 HB2 0.08 -0.01 0.07 -0.04 3.95 4.06 1ajwA11 SER 80 HB3 0.06 0.03 -0.02 -0.04 3.93 3.96 1ajwA11 THR 81 H 0.12 -0.06 0.13 -0.55 8.28 7.93 1ajwA11 THR 81 HA -0.07 0.29 0.85 -0.75 4.39 4.70 1ajwA11 THR 81 HB 0.05 0.04 0.16 -0.04 4.32 4.53 1ajwA11 THR 81 HG23 0.05 0.01 -0.21 -0.04 1.22 1.03 1ajwA11 ALA 82 H -0.24 -0.05 -0.18 -0.55 8.40 7.38 1ajwA11 ALA 82 HA -1.99 0.21 0.62 -0.75 4.34 2.42 1ajwA11 ALA 82 HB3 -0.79 -0.03 0.04 -0.04 1.41 0.59 1ajwA11 PRO 83 HA -0.23 0.14 0.52 -0.51 4.44 4.36 1ajwA11 PRO 83 HB2 -0.12 0.00 -0.00 -0.04 2.28 2.12 1ajwA11 PRO 83 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 1ajwA11 PRO 83 HG2 -0.13 0.04 0.11 -0.04 2.03 2.01 1ajwA11 PRO 83 HG3 -0.13 0.06 0.14 -0.04 2.03 2.05 1ajwA11 PRO 83 HD2 -0.51 0.09 0.27 -0.04 3.68 3.48 1ajwA11 PRO 83 HD3 -0.92 0.21 0.29 -0.04 3.65 3.19 1ajwA11 GLY 84 H -0.22 0.18 0.00 -0.55 8.43 7.84 1ajwA11 GLY 84 HA2 -0.10 0.04 0.20 -0.51 4.01 3.63 1ajwA11 GLY 84 HA3 -0.09 0.11 0.39 -0.51 4.01 3.91 1ajwA11 PRO 85 HA -0.06 0.35 0.23 -0.51 4.44 4.44 1ajwA11 PRO 85 HB2 -0.05 -0.02 -0.04 -0.04 2.28 2.14 1ajwA11 PRO 85 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.89 1ajwA11 PRO 85 HG2 -0.05 0.03 0.11 -0.04 2.03 2.08 1ajwA11 PRO 85 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1ajwA11 PRO 85 HD2 -0.06 0.14 0.15 -0.04 3.68 3.87 1ajwA11 PRO 85 HD3 -0.06 0.12 0.13 -0.04 3.65 3.80 1ajwA11 LEU 86 H -0.17 0.37 0.29 -0.55 8.37 8.31 1ajwA11 LEU 86 HA -0.14 0.03 0.43 -0.75 4.35 3.92 1ajwA11 LEU 86 HB2 -0.78 -0.03 0.18 -0.04 1.64 0.97 1ajwA11 LEU 86 HB3 -1.06 0.02 0.02 -0.04 1.64 0.58 1ajwA11 LEU 86 HG -0.16 0.03 0.00 -0.04 1.64 1.48 1ajwA11 LEU 86 HD13 -0.14 0.06 0.16 -0.04 0.93 0.97 1ajwA11 LEU 86 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1ajwA11 GLU 87 H -0.06 0.13 0.26 -0.55 8.60 8.38 1ajwA11 GLU 87 HA -0.07 0.28 0.77 -0.75 4.29 4.52 1ajwA11 GLU 87 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.17 1ajwA11 GLU 87 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1ajwA11 GLU 87 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.16 1ajwA11 GLU 87 HG3 -0.05 0.05 -0.13 -0.04 2.34 2.17 1ajwA11 LEU 88 H -0.04 0.23 0.35 -0.55 8.37 8.36 1ajwA11 LEU 88 HA -0.02 0.17 0.86 -0.75 4.35 4.61 1ajwA11 LEU 88 HB2 -0.08 0.13 -0.05 -0.04 1.64 1.60 1ajwA11 LEU 88 HB3 -0.07 -0.03 -0.11 -0.04 1.64 1.39 1ajwA11 LEU 88 HG 0.01 0.08 -0.08 -0.04 1.64 1.61 1ajwA11 LEU 88 HD13 -0.58 -0.00 -0.09 -0.04 0.93 0.21 1ajwA11 LEU 88 HD23 -0.70 0.02 0.06 -0.04 0.89 0.22 1ajwA11 ASP 89 H 0.05 0.19 0.15 -0.55 8.40 8.24 1ajwA11 ASP 89 HA -0.01 0.20 0.90 -0.75 4.63 4.97 1ajwA11 ASP 89 HB2 0.03 0.02 0.08 -0.04 2.71 2.79 1ajwA11 ASP 89 HB3 0.07 0.02 0.10 -0.04 2.70 2.86 1ajwA11 LEU 90 H -0.08 0.69 0.22 -0.55 8.37 8.65 1ajwA11 LEU 90 HA -0.35 0.08 0.69 -0.75 4.35 4.02 1ajwA11 LEU 90 HB2 -0.25 0.07 -0.37 -0.04 1.64 1.06 1ajwA11 LEU 90 HB3 -0.42 -0.00 0.15 -0.04 1.64 1.32 1ajwA11 LEU 90 HG -0.44 0.14 -0.45 -0.04 1.64 0.85 1ajwA11 LEU 90 HD13 -0.40 -0.02 -0.43 -0.04 0.93 0.04 1ajwA11 LEU 90 HD23 -2.28 -0.03 -0.11 -0.04 0.89 -1.57 1ajwA11 THR 91 H -0.08 -0.03 -0.20 -0.55 8.28 7.42 1ajwA11 THR 91 HA -0.05 0.27 0.87 -0.75 4.39 4.73 1ajwA11 THR 91 HB -0.03 0.05 0.04 -0.04 4.32 4.34 1ajwA11 THR 91 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1ajwA11 GLY 92 H -0.03 -0.05 0.11 -0.55 8.43 7.90 1ajwA11 GLY 92 HA2 -0.03 0.29 0.91 -0.51 4.01 4.67 1ajwA11 GLY 92 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 1ajwA11 ASP 93 H -0.01 0.04 0.12 -0.55 8.40 8.00 1ajwA11 ASP 93 HA 0.01 0.09 0.49 -0.75 4.63 4.47 1ajwA11 ASP 93 HB2 0.01 -0.00 0.20 -0.04 2.71 2.88 1ajwA11 ASP 93 HB3 0.04 0.04 0.26 -0.04 2.70 3.00 1ajwA11 LEU 94 H -0.04 0.78 0.11 -0.55 8.37 8.68 1ajwA11 LEU 94 HA -0.26 0.22 0.60 -0.75 4.35 4.15 1ajwA11 LEU 94 HB2 -0.12 0.12 -0.00 -0.04 1.64 1.60 1ajwA11 LEU 94 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 1ajwA11 LEU 94 HG -0.44 -0.04 -0.16 -0.04 1.64 0.96 1ajwA11 LEU 94 HD13 -0.15 0.03 -0.08 -0.04 0.93 0.70 1ajwA11 LEU 94 HD23 -1.36 0.00 0.06 -0.04 0.89 -0.44 1ajwA11 GLU 95 H 0.02 0.13 0.06 -0.55 8.60 8.27 1ajwA11 GLU 95 HA 0.07 0.10 0.41 -0.75 4.29 4.12 1ajwA11 GLU 95 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 1ajwA11 GLU 95 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 1ajwA11 GLU 95 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 1ajwA11 GLU 95 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 1ajwA11 SER 96 H 0.13 0.09 -0.53 -0.55 8.46 7.60 1ajwA11 SER 96 HA 0.08 0.05 0.31 -0.75 4.49 4.18 1ajwA11 SER 96 HB2 0.18 0.13 0.00 -0.04 3.95 4.22 1ajwA11 SER 96 HB3 0.06 0.05 -0.00 -0.04 3.93 4.00 1ajwA11 PHE 97 H 0.51 0.46 -0.55 -0.55 8.34 8.21 1ajwA11 PHE 97 HA 0.07 0.01 0.39 -0.75 4.62 4.34 1ajwA11 PHE 97 HB2 0.15 0.19 0.23 -0.04 3.15 3.67 1ajwA11 PHE 97 HB3 0.28 0.24 0.15 -0.04 3.06 3.69 1ajwA11 PHE 97 HD2 0.35 -0.07 -0.07 -0.04 7.28 7.45 1ajwA11 PHE 97 HE2 -0.18 0.03 0.03 -0.04 7.38 7.21 1ajwA11 PHE 97 HZ -0.37 -0.03 -0.17 -0.04 7.32 6.71 1ajwA11 LYS 98 H 0.21 0.43 -0.24 -0.55 8.42 8.26 1ajwA11 LYS 98 HA 0.13 0.02 0.43 -0.75 4.32 4.14 1ajwA11 LYS 98 HB2 0.09 0.19 0.15 -0.04 1.87 2.26 1ajwA11 LYS 98 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 1ajwA11 LYS 98 HG2 0.11 -0.00 0.05 -0.04 1.46 1.58 1ajwA11 LYS 98 HG3 0.12 0.01 0.12 -0.04 1.46 1.67 1ajwA11 LYS 98 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 1ajwA11 LYS 98 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 1ajwA11 LYS 98 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 1ajwA11 LYS 98 HE3 0.06 -0.02 0.05 -0.04 2.99 3.04 1ajwA11 LYS 99 H 0.07 0.38 -0.50 -0.55 8.42 7.82 1ajwA11 LYS 99 HA 0.02 0.13 0.83 -0.75 4.32 4.55 1ajwA11 LYS 99 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1ajwA11 LYS 99 HB3 0.01 -0.04 0.20 -0.04 1.79 1.92 1ajwA11 LYS 99 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 1ajwA11 LYS 99 HG3 0.04 -0.00 -0.44 -0.04 1.46 1.02 1ajwA11 LYS 99 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1ajwA11 LYS 99 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1ajwA11 LYS 99 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 1ajwA11 LYS 99 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1ajwA11 GLN 100 H -0.00 0.28 -0.23 -0.55 8.47 7.97 1ajwA11 GLN 100 HA -0.09 -0.01 0.50 -0.75 4.36 4.01 1ajwA11 GLN 100 HB2 -0.28 -0.06 0.00 -0.04 2.15 1.76 1ajwA11 GLN 100 HB3 -0.11 0.20 -0.15 -0.04 2.02 1.92 1ajwA11 GLN 100 HG2 -0.19 0.04 -0.18 -0.04 2.40 2.03 1ajwA11 GLN 100 HG3 -0.08 0.18 0.16 -0.04 2.39 2.61 1ajwA11 GLN 100 HE21 -0.50 0.02 -0.08 -0.04 6.97 6.37 1ajwA11 GLN 100 HE22 -0.89 -0.02 -0.08 -0.04 7.69 6.66 1ajwA11 SER 101 H -0.10 0.20 0.09 -0.55 8.46 8.10 1ajwA11 SER 101 HA -0.05 0.35 0.90 -0.75 4.49 4.94 1ajwA11 SER 101 HB2 0.06 -0.05 -0.19 -0.04 3.95 3.73 1ajwA11 SER 101 HB3 0.02 0.01 -0.22 -0.04 3.93 3.69 1ajwA11 PHE 102 H 0.05 0.34 0.23 -0.55 8.34 8.40 1ajwA11 PHE 102 HA 0.08 0.05 0.52 -0.75 4.62 4.51 1ajwA11 PHE 102 HB2 0.21 0.01 0.19 -0.04 3.15 3.52 1ajwA11 PHE 102 HB3 0.11 0.04 -0.01 -0.04 3.06 3.16 1ajwA11 PHE 102 HD2 0.05 0.01 0.00 -0.04 7.28 7.30 1ajwA11 PHE 102 HE2 -0.29 -0.01 -0.10 -0.04 7.38 6.94 1ajwA11 PHE 102 HZ -0.21 0.07 -0.23 -0.04 7.32 6.91 1ajwA11 VAL 103 H 0.28 0.11 0.19 -0.55 8.24 8.27 1ajwA11 VAL 103 HA 0.14 0.30 0.77 -0.75 4.13 4.59 1ajwA11 VAL 103 HB 0.19 -0.04 0.22 -0.04 2.12 2.45 1ajwA11 VAL 103 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 1ajwA11 VAL 103 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 1ajwA11 LEU 104 H 0.04 1.02 0.40 -0.55 8.37 9.28 1ajwA11 LEU 104 HA -0.08 0.10 0.85 -0.75 4.35 4.47 1ajwA11 LEU 104 HB2 -0.25 0.10 -0.01 -0.04 1.64 1.44 1ajwA11 LEU 104 HB3 -0.64 -0.04 0.07 -0.04 1.64 1.00 1ajwA11 LEU 104 HG 0.04 0.04 -0.32 -0.04 1.64 1.37 1ajwA11 LEU 104 HD13 -0.37 0.00 -0.08 -0.04 0.93 0.44 1ajwA11 LEU 104 HD23 0.18 0.03 -0.17 -0.04 0.89 0.89 1ajwA11 LYS 105 H -1.65 0.11 0.09 -0.55 8.42 6.42 1ajwA11 LYS 105 HA -0.24 0.01 0.47 -0.75 4.32 3.80 1ajwA11 LYS 105 HB2 -0.60 -0.26 -0.08 -0.04 1.87 0.89 1ajwA11 LYS 105 HB3 -1.12 0.04 -0.04 -0.04 1.79 0.63 1ajwA11 LYS 105 HG2 -0.18 0.02 -0.19 -0.04 1.46 1.07 1ajwA11 LYS 105 HG3 -0.08 0.08 -0.36 -0.04 1.46 1.05 1ajwA11 LYS 105 HD2 0.14 -0.08 0.04 -0.04 1.69 1.74 1ajwA11 LYS 105 HD3 0.06 0.00 -0.09 -0.04 1.68 1.60 1ajwA11 LYS 105 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1ajwA11 LYS 105 HE3 0.06 0.00 0.00 -0.04 2.99 3.02 1ajwA11 GLU 106 H -0.14 0.16 0.03 -0.55 8.60 8.10 1ajwA11 GLU 106 HA -0.11 0.15 -0.21 -0.75 4.29 3.36 1ajwA11 GLU 106 HB2 -0.09 0.00 0.05 -0.04 2.09 2.02 1ajwA11 GLU 106 HB3 -0.06 -0.04 0.11 -0.04 1.99 1.95 1ajwA11 GLU 106 HG2 -0.04 -0.45 0.20 -0.04 2.34 2.01 1ajwA11 GLU 106 HG3 -0.06 0.31 0.25 -0.04 2.34 2.80 1ajwA11 GLY 107 H -0.08 -0.04 -0.07 -0.55 8.43 7.68 1ajwA11 GLY 107 HA2 -0.08 0.41 0.75 -0.51 4.01 4.58 1ajwA11 GLY 107 HA3 -0.05 -0.08 0.30 -0.51 4.01 3.68 1ajwA11 VAL 108 H -0.17 0.49 -0.11 -0.55 8.24 7.90 1ajwA11 VAL 108 HA -0.03 0.03 0.53 -0.75 4.13 3.90 1ajwA11 VAL 108 HB -0.14 -0.05 -0.07 -0.04 2.12 1.82 1ajwA11 VAL 108 HG13 -0.73 -0.08 -0.19 -0.04 0.97 -0.07 1ajwA11 VAL 108 HG23 -0.35 0.08 0.04 -0.04 0.95 0.68 1ajwA11 GLU 109 H 0.09 0.06 0.07 -0.55 8.60 8.28 1ajwA11 GLU 109 HA 0.01 0.35 0.39 -0.75 4.29 4.28 1ajwA11 GLU 109 HB2 0.06 -0.10 0.17 -0.04 2.09 2.18 1ajwA11 GLU 109 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1ajwA11 GLU 109 HG2 -0.01 0.09 -0.22 -0.04 2.34 2.16 1ajwA11 GLU 109 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 1ajwA11 TYR 110 H 0.03 0.83 0.20 -0.55 8.29 8.81 1ajwA11 TYR 110 HA 0.10 0.08 0.96 -0.75 4.56 4.94 1ajwA11 TYR 110 HB2 0.13 0.11 -0.03 -0.04 3.06 3.23 1ajwA11 TYR 110 HB3 0.11 -0.13 -0.14 -0.04 2.98 2.78 1ajwA11 TYR 110 HD2 0.03 0.14 -0.13 -0.04 7.15 7.14 1ajwA11 TYR 110 HE2 0.10 -0.02 -0.21 -0.04 6.85 6.68 1ajwA11 ARG 111 H 0.08 0.27 0.14 -0.55 8.46 8.41 1ajwA11 ARG 111 HA -0.15 0.22 0.50 -0.75 4.34 4.17 1ajwA11 ARG 111 HB2 -0.09 0.38 -0.08 -0.04 1.90 2.07 1ajwA11 ARG 111 HB3 -0.07 -0.15 -0.20 -0.04 1.80 1.34 1ajwA11 ARG 111 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 1ajwA11 ARG 111 HG3 0.02 -0.04 -0.11 -0.04 1.67 1.49 1ajwA11 ARG 111 HD2 -0.02 -0.09 -0.16 -0.04 3.22 2.91 1ajwA11 ARG 111 HD3 -0.06 0.14 -0.17 -0.04 3.22 3.09 1ajwA11 ILE 112 H -0.07 0.26 0.08 -0.55 8.25 7.96 1ajwA11 ILE 112 HA 0.07 0.21 0.95 -0.75 4.18 4.67 1ajwA11 ILE 112 HB 0.13 -0.09 0.04 -0.04 1.89 1.93 1ajwA11 ILE 112 HG12 0.30 0.10 -0.17 -0.04 1.49 1.68 1ajwA11 ILE 112 HG13 0.17 -0.04 -0.51 -0.04 1.21 0.79 1ajwA11 ILE 112 HG23 0.18 0.02 -0.09 -0.04 0.93 1.00 1ajwA11 ILE 112 HD13 0.45 -0.01 -0.11 -0.04 0.88 1.17 1ajwA11 LYS 113 H 0.04 0.34 0.06 -0.55 8.42 8.30 1ajwA11 LYS 113 HA 0.00 0.34 0.95 -0.75 4.32 4.86 1ajwA11 LYS 113 HB2 0.01 -0.13 0.08 -0.04 1.87 1.79 1ajwA11 LYS 113 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1ajwA11 LYS 113 HG2 -0.05 0.16 0.07 -0.04 1.46 1.60 1ajwA11 LYS 113 HG3 -0.02 -0.08 -0.19 -0.04 1.46 1.12 1ajwA11 LYS 113 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 1ajwA11 LYS 113 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1ajwA11 LYS 113 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 1ajwA11 LYS 113 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1ajwA11 ILE 114 H 0.21 0.15 -0.01 -0.55 8.25 8.05 1ajwA11 ILE 114 HA 0.13 0.13 0.72 -0.75 4.18 4.41 1ajwA11 ILE 114 HB 0.39 -0.07 0.11 -0.04 1.89 2.28 1ajwA11 ILE 114 HG12 0.20 -0.03 -0.14 -0.04 1.49 1.48 1ajwA11 ILE 114 HG13 -0.17 -0.00 -0.06 -0.04 1.21 0.93 1ajwA11 ILE 114 HG23 0.22 0.01 -0.13 -0.04 0.93 0.99 1ajwA11 ILE 114 HD13 0.02 0.01 -0.10 -0.04 0.88 0.78 1ajwA11 SER 115 H 0.14 0.50 0.35 -0.55 8.46 8.91 1ajwA11 SER 115 HA 0.12 0.29 0.85 -0.75 4.49 4.99 1ajwA11 SER 115 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1ajwA11 SER 115 HB3 0.02 -0.22 0.11 -0.04 3.93 3.81 1ajwA11 PHE 116 H -0.39 0.43 0.17 -0.55 8.34 8.00 1ajwA11 PHE 116 HA -0.05 -0.03 0.78 -0.75 4.62 4.57 1ajwA11 PHE 116 HB2 -0.18 0.05 -0.10 -0.04 3.15 2.87 1ajwA11 PHE 116 HB3 -0.06 0.06 -0.28 -0.04 3.06 2.74 1ajwA11 PHE 116 HD2 -0.05 0.01 -0.49 -0.04 7.28 6.71 1ajwA11 PHE 116 HE2 -0.31 0.02 -0.13 -0.04 7.38 6.92 1ajwA11 PHE 116 HZ -1.17 0.06 -0.14 -0.04 7.32 6.02 1ajwA11 ARG 117 H 0.04 0.33 0.23 -0.55 8.46 8.51 1ajwA11 ARG 117 HA -0.10 0.18 0.68 -0.75 4.34 4.34 1ajwA11 ARG 117 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 1ajwA11 ARG 117 HB3 -0.03 0.04 -0.11 -0.04 1.80 1.66 1ajwA11 ARG 117 HG2 -0.09 -0.03 -0.18 -0.04 1.67 1.32 1ajwA11 ARG 117 HG3 -0.04 0.01 -0.04 -0.04 1.67 1.56 1ajwA11 ARG 117 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 1ajwA11 ARG 117 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 1ajwA11 VAL 118 H 0.03 0.37 0.03 -0.55 8.24 8.12 1ajwA11 VAL 118 HA 0.05 0.51 0.99 -0.75 4.13 4.93 1ajwA11 VAL 118 HB 0.26 0.03 0.09 -0.04 2.12 2.45 1ajwA11 VAL 118 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.82 1ajwA11 VAL 118 HG23 0.23 0.03 -0.24 -0.04 0.95 0.93 1ajwA11 ASN 119 H 0.02 0.44 0.01 -0.55 8.53 8.45 1ajwA11 ASN 119 HA 0.03 0.08 0.84 -0.75 4.76 4.96 1ajwA11 ASN 119 HB2 0.00 -0.07 -0.14 -0.04 2.88 2.63 1ajwA11 ASN 119 HB3 0.00 0.09 0.18 -0.04 2.79 3.03 1ajwA11 ASN 119 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.79 1ajwA11 ASN 119 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.64 1ajwA11 ARG 120 H 0.03 0.07 -0.17 -0.55 8.46 7.84 1ajwA11 ARG 120 HA 0.01 0.22 0.77 -0.75 4.34 4.59 1ajwA11 ARG 120 HB2 0.01 0.29 -0.29 -0.04 1.90 1.86 1ajwA11 ARG 120 HB3 0.01 -0.25 0.15 -0.04 1.80 1.67 1ajwA11 ARG 120 HG2 0.01 -0.09 -0.07 -0.04 1.67 1.48 1ajwA11 ARG 120 HG3 0.01 -0.03 -0.21 -0.04 1.67 1.41 1ajwA11 ARG 120 HD2 0.01 0.03 0.11 -0.04 3.22 3.32 1ajwA11 ARG 120 HD3 0.01 0.20 -0.03 -0.04 3.22 3.36 1ajwA11 GLU 121 H 0.02 0.12 0.16 -0.55 8.60 8.35 1ajwA11 GLU 121 HA 0.02 0.23 0.89 -0.75 4.29 4.68 1ajwA11 GLU 121 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 1ajwA11 GLU 121 HB3 0.01 0.02 -0.10 -0.04 1.99 1.89 1ajwA11 GLU 121 HG2 0.01 0.16 -0.23 -0.04 2.34 2.25 1ajwA11 GLU 121 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 1ajwA11 ILE 122 H 0.02 0.17 0.12 -0.55 8.25 8.00 1ajwA11 ILE 122 HA 0.04 0.33 0.63 -0.75 4.18 4.42 1ajwA11 ILE 122 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 1ajwA11 ILE 122 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 1ajwA11 ILE 122 HG13 0.03 -0.01 0.06 -0.04 1.21 1.24 1ajwA11 ILE 122 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 1ajwA11 ILE 122 HD13 0.02 0.02 -0.00 -0.04 0.88 0.87 1ajwA11 VAL 123 H 0.02 0.51 0.27 -0.55 8.24 8.49 1ajwA11 VAL 123 HA -0.01 0.09 0.54 -0.75 4.13 3.99 1ajwA11 VAL 123 HB -0.00 0.03 0.26 -0.04 2.12 2.36 1ajwA11 VAL 123 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.75 1ajwA11 VAL 123 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.91 1ajwA11 SER 124 H -0.02 0.33 0.12 -0.55 8.46 8.34 1ajwA11 SER 124 HA -0.10 -0.03 0.56 -0.75 4.49 4.17 1ajwA11 SER 124 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 1ajwA11 SER 124 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1ajwA11 GLY 125 H -0.12 0.16 0.09 -0.55 8.43 8.02 1ajwA11 GLY 125 HA2 -0.04 0.05 0.19 -0.51 4.01 3.70 1ajwA11 GLY 125 HA3 -0.02 0.16 0.88 -0.51 4.01 4.52 1ajwA11 MET 126 H -0.09 0.11 0.05 -0.55 8.47 7.98 1ajwA11 MET 126 HA 0.09 0.08 0.64 -0.75 4.52 4.57 1ajwA11 MET 126 HB2 -0.01 0.02 0.20 -0.04 2.15 2.33 1ajwA11 MET 126 HB3 0.04 0.11 0.30 -0.04 2.03 2.45 1ajwA11 MET 126 HG2 0.09 -0.05 -0.15 -0.04 2.63 2.48 1ajwA11 MET 126 HG3 0.06 0.11 -0.01 -0.04 2.56 2.68 1ajwA11 MET 126 HE3 -1.73 -0.01 -0.18 -0.04 2.10 0.15 1ajwA11 LYS 127 H 0.25 0.78 0.45 -0.55 8.42 9.34 1ajwA11 LYS 127 HA -0.06 -0.01 1.02 -0.75 4.32 4.52 1ajwA11 LYS 127 HB2 -0.02 0.00 -0.24 -0.04 1.87 1.56 1ajwA11 LYS 127 HB3 0.01 -0.06 -0.31 -0.04 1.79 1.38 1ajwA11 LYS 127 HG2 0.10 0.13 -0.08 -0.04 1.46 1.57 1ajwA11 LYS 127 HG3 0.05 -0.12 -0.16 -0.04 1.46 1.19 1ajwA11 LYS 127 HD2 0.01 -0.10 -0.14 -0.04 1.69 1.42 1ajwA11 LYS 127 HD3 0.03 0.33 -0.00 -0.04 1.68 1.99 1ajwA11 LYS 127 HE2 -0.03 -0.07 -0.20 -0.04 2.99 2.65 1ajwA11 LYS 127 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1ajwA11 TYR 128 H -0.20 0.74 0.31 -0.55 8.29 8.60 1ajwA11 TYR 128 HA -0.70 0.06 0.96 -0.75 4.56 4.13 1ajwA11 TYR 128 HB2 -1.91 -0.02 -0.02 -0.04 3.06 1.07 1ajwA11 TYR 128 HB3 -0.37 0.04 0.15 -0.04 2.98 2.75 1ajwA11 TYR 128 HD2 -0.05 -0.04 -0.03 -0.04 7.15 6.98 1ajwA11 TYR 128 HE2 0.16 -0.04 -0.11 -0.04 6.85 6.82 1ajwA11 ILE 129 H -0.38 0.18 0.05 -0.55 8.25 7.55 1ajwA11 ILE 129 HA -0.37 0.36 1.15 -0.75 4.18 4.56 1ajwA11 ILE 129 HB -0.12 0.07 0.12 -0.04 1.89 1.92 1ajwA11 ILE 129 HG12 -0.15 -0.04 -0.14 -0.04 1.49 1.11 1ajwA11 ILE 129 HG13 -0.11 -0.08 -0.45 -0.04 1.21 0.52 1ajwA11 ILE 129 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 1ajwA11 ILE 129 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 1ajwA11 GLN 130 H -0.35 0.42 0.30 -0.55 8.47 8.30 1ajwA11 GLN 130 HA -0.12 0.24 0.76 -0.75 4.36 4.49 1ajwA11 GLN 130 HB2 -0.26 0.03 -0.29 -0.04 2.15 1.59 1ajwA11 GLN 130 HB3 -0.08 0.00 0.03 -0.04 2.02 1.94 1ajwA11 GLN 130 HG2 -0.00 0.01 -0.24 -0.04 2.40 2.12 1ajwA11 GLN 130 HG3 0.25 -0.02 -0.14 -0.04 2.39 2.44 1ajwA11 GLN 130 HE21 0.60 -0.01 -0.14 -0.04 6.97 7.38 1ajwA11 GLN 130 HE22 0.42 0.05 -0.13 -0.04 7.69 7.99 1ajwA11 HIS 131 H 0.14 0.48 0.28 -0.55 8.41 8.77 1ajwA11 HIS 131 HA -0.03 0.14 1.02 -0.75 4.63 5.01 1ajwA11 HIS 131 HB2 0.25 -0.06 0.23 -0.04 3.26 3.64 1ajwA11 HIS 131 HB3 0.18 -0.04 -0.04 -0.04 3.20 3.26 1ajwA11 HIS 131 HD2 -0.12 0.25 -0.06 -0.04 6.97 7.00 1ajwA11 HIS 131 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.61 1ajwA11 THR 132 H -0.01 0.92 0.33 -0.55 8.28 8.97 1ajwA11 THR 132 HA 0.01 0.16 0.61 -0.75 4.39 4.41 1ajwA11 THR 132 HB -0.01 -0.17 0.34 -0.04 4.32 4.45 1ajwA11 THR 132 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1ajwA11 TYR 133 H 0.27 0.40 0.01 -0.55 8.29 8.43 1ajwA11 TYR 133 HA -0.02 -0.03 0.17 -0.75 4.56 3.93 1ajwA11 TYR 133 HB2 -0.09 0.14 -0.18 -0.04 3.06 2.89 1ajwA11 TYR 133 HB3 -0.06 -0.17 -0.17 -0.04 2.98 2.53 1ajwA11 TYR 133 HD2 -0.03 -0.02 -0.21 -0.04 7.15 6.84 1ajwA11 TYR 133 HE2 -0.13 0.04 -0.09 -0.04 6.85 6.62 1ajwA11 ARG 134 H -0.06 0.83 0.28 -0.55 8.46 8.96 1ajwA11 ARG 134 HA -0.17 0.09 1.02 -0.75 4.34 4.53 1ajwA11 ARG 134 HB2 0.06 0.09 0.02 -0.04 1.90 2.03 1ajwA11 ARG 134 HB3 -0.06 0.04 0.23 -0.04 1.80 1.97 1ajwA11 ARG 134 HG2 -0.25 -0.01 -0.19 -0.04 1.67 1.18 1ajwA11 ARG 134 HG3 -0.70 0.04 0.01 -0.04 1.67 0.98 1ajwA11 ARG 134 HD2 0.10 0.00 -0.01 -0.04 3.22 3.27 1ajwA11 ARG 134 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.10 1ajwA11 LYS 135 H -0.14 0.19 0.18 -0.55 8.42 8.09 1ajwA11 LYS 135 HA -0.07 0.04 0.33 -0.75 4.32 3.87 1ajwA11 LYS 135 HB2 -0.14 -0.03 -0.37 -0.04 1.87 1.30 1ajwA11 LYS 135 HB3 -0.07 0.09 0.16 -0.04 1.79 1.94 1ajwA11 LYS 135 HG2 -0.08 -0.01 0.09 -0.04 1.46 1.42 1ajwA11 LYS 135 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 1ajwA11 LYS 135 HD2 -0.04 0.01 0.08 -0.04 1.69 1.70 1ajwA11 LYS 135 HD3 -0.03 0.00 0.12 -0.04 1.68 1.72 1ajwA11 LYS 135 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.94 1ajwA11 LYS 135 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.94 1ajwA11 GLY 136 H 0.04 -0.04 -0.41 -0.55 8.43 7.48 1ajwA11 GLY 136 HA2 0.13 -0.04 0.18 -0.51 4.01 3.76 1ajwA11 GLY 136 HA3 0.03 0.16 0.56 -0.51 4.01 4.25 1ajwA11 VAL 137 H 0.03 -0.09 -0.30 -0.55 8.24 7.33 1ajwA11 VAL 137 HA -0.10 0.12 0.71 -0.75 4.13 4.11 1ajwA11 VAL 137 HB -0.07 0.17 0.12 -0.04 2.12 2.29 1ajwA11 VAL 137 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.74 1ajwA11 VAL 137 HG23 -0.03 0.04 -0.35 -0.04 0.95 0.57 1ajwA11 LYS 138 H -0.47 0.18 0.03 -0.55 8.42 7.61 1ajwA11 LYS 138 HA -0.83 -0.04 0.30 -0.75 4.32 3.00 1ajwA11 LYS 138 HB2 -0.37 -0.01 -0.09 -0.04 1.87 1.35 1ajwA11 LYS 138 HB3 -1.31 0.00 0.02 -0.04 1.79 0.46 1ajwA11 LYS 138 HG2 -0.20 0.03 0.03 -0.04 1.46 1.27 1ajwA11 LYS 138 HG3 -0.25 -0.02 0.16 -0.04 1.46 1.31 1ajwA11 LYS 138 HD2 -0.11 0.03 -0.02 -0.04 1.69 1.56 1ajwA11 LYS 138 HD3 -0.14 -0.01 -0.28 -0.04 1.68 1.21 1ajwA11 LYS 138 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1ajwA11 LYS 138 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1ajwA11 ILE 139 H -0.17 0.19 0.12 -0.55 8.25 7.84 1ajwA11 ILE 139 HA -0.09 0.18 0.86 -0.75 4.18 4.39 1ajwA11 ILE 139 HB -0.02 -0.03 0.09 -0.04 1.89 1.88 1ajwA11 ILE 139 HG12 0.04 0.14 0.16 -0.04 1.49 1.79 1ajwA11 ILE 139 HG13 -0.03 -0.20 0.25 -0.04 1.21 1.19 1ajwA11 ILE 139 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.64 1ajwA11 ILE 139 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 1ajwA11 ASP 140 H -0.08 -0.03 0.08 -0.55 8.40 7.81 1ajwA11 ASP 140 HA -0.08 0.09 0.54 -0.75 4.63 4.43 1ajwA11 ASP 140 HB2 -0.04 0.10 -0.46 -0.04 2.71 2.26 1ajwA11 ASP 140 HB3 -0.05 -0.03 0.06 -0.04 2.70 2.65 1ajwA11 LYS 141 H -0.15 0.25 0.19 -0.55 8.42 8.15 1ajwA11 LYS 141 HA -0.26 0.32 1.20 -0.75 4.32 4.83 1ajwA11 LYS 141 HB2 -1.45 0.05 -0.07 -0.04 1.87 0.35 1ajwA11 LYS 141 HB3 -0.45 -0.15 -0.06 -0.04 1.79 1.09 1ajwA11 LYS 141 HG2 -0.25 0.03 0.05 -0.04 1.46 1.24 1ajwA11 LYS 141 HG3 -0.34 0.03 -0.10 -0.04 1.46 1.01 1ajwA11 LYS 141 HD2 0.10 0.03 -0.10 -0.04 1.69 1.68 1ajwA11 LYS 141 HD3 -0.08 -0.19 -0.16 -0.04 1.68 1.22 1ajwA11 LYS 141 HE2 -0.10 0.01 0.05 -0.04 2.99 2.91 1ajwA11 LYS 141 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1ajwA11 THR 142 H -0.34 0.53 0.37 -0.55 8.28 8.29 1ajwA11 THR 142 HA -0.29 0.14 0.85 -0.75 4.39 4.34 1ajwA11 THR 142 HB -0.44 -0.01 0.00 -0.04 4.32 3.84 1ajwA11 THR 142 HG23 -0.47 0.02 -0.02 -0.04 1.22 0.71 1ajwA11 ASP 143 H -0.32 0.19 0.15 -0.55 8.40 7.87 1ajwA11 ASP 143 HA -0.28 0.21 0.98 -0.75 4.63 4.79 1ajwA11 ASP 143 HB2 -0.11 0.04 -0.08 -0.04 2.71 2.52 1ajwA11 ASP 143 HB3 -0.16 -0.02 -0.04 -0.04 2.70 2.44 1ajwA11 TYR 144 H -0.09 0.99 0.36 -0.55 8.29 9.00 1ajwA11 TYR 144 HA 0.06 0.12 0.84 -0.75 4.56 4.83 1ajwA11 TYR 144 HB2 0.14 0.02 0.19 -0.04 3.06 3.37 1ajwA11 TYR 144 HB3 0.41 0.04 -0.02 -0.04 2.98 3.37 1ajwA11 TYR 144 HD2 0.11 0.01 -0.02 -0.04 7.15 7.21 1ajwA11 TYR 144 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1ajwA11 MET 145 H 0.15 0.18 0.14 -0.55 8.47 8.39 1ajwA11 MET 145 HA -0.02 0.01 0.45 -0.75 4.52 4.20 1ajwA11 MET 145 HB2 0.06 0.01 0.14 -0.04 2.15 2.32 1ajwA11 MET 145 HB3 0.07 0.03 0.05 -0.04 2.03 2.14 1ajwA11 MET 145 HG2 -0.00 0.02 -0.08 -0.04 2.63 2.53 1ajwA11 MET 145 HG3 0.01 0.00 -0.04 -0.04 2.56 2.49 1ajwA11 MET 145 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.95 1ajwA11 VAL 146 H -0.13 0.59 0.57 -0.55 8.24 8.72 1ajwA11 VAL 146 HA -1.19 0.07 0.67 -0.75 4.13 2.92 1ajwA11 VAL 146 HB 0.02 0.06 0.10 -0.04 2.12 2.26 1ajwA11 VAL 146 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.72 1ajwA11 VAL 146 HG23 -0.40 -0.01 -0.15 -0.04 0.95 0.35 1ajwA11 GLY 147 H -0.08 0.34 0.27 -0.55 8.43 8.42 1ajwA11 GLY 147 HA2 -0.16 -0.03 0.31 -0.51 4.01 3.62 1ajwA11 GLY 147 HA3 -0.23 0.26 0.76 -0.51 4.01 4.29 1ajwA11 SER 148 H -0.37 0.16 0.18 -0.55 8.46 7.88 1ajwA11 SER 148 HA -0.35 0.22 0.79 -0.75 4.49 4.40 1ajwA11 SER 148 HB2 -0.15 0.03 -0.08 -0.04 3.95 3.72 1ajwA11 SER 148 HB3 -0.16 -0.08 0.15 -0.04 3.93 3.79 1ajwA11 TYR 149 H -0.16 0.27 0.15 -0.55 8.29 8.00 1ajwA11 TYR 149 HA -0.15 0.15 0.81 -0.75 4.56 4.62 1ajwA11 TYR 149 HB2 -0.10 -0.06 0.09 -0.04 3.06 2.95 1ajwA11 TYR 149 HB3 -0.42 0.07 0.00 -0.04 2.98 2.59 1ajwA11 TYR 149 HD2 -0.54 -0.04 -0.01 -0.04 7.15 6.51 1ajwA11 TYR 149 HE2 -0.09 -0.05 -0.13 -0.04 6.85 6.54 1ajwA11 GLY 150 H 0.21 0.17 0.09 -0.55 8.43 8.35 1ajwA11 GLY 150 HA2 0.08 0.14 0.71 -0.51 4.01 4.44 1ajwA11 GLY 150 HA3 0.09 0.04 0.20 -0.51 4.01 3.83 1ajwA11 PRO 151 HA 0.07 0.42 0.50 -0.51 4.44 4.92 1ajwA11 PRO 151 HB2 0.03 0.07 0.12 -0.04 2.28 2.46 1ajwA11 PRO 151 HB3 0.03 -0.14 -0.18 -0.04 2.02 1.69 1ajwA11 PRO 151 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1ajwA11 PRO 151 HG3 0.03 0.23 -0.16 -0.04 2.03 2.08 1ajwA11 PRO 151 HD2 0.05 0.07 0.00 -0.04 3.68 3.76 1ajwA11 PRO 151 HD3 0.05 0.05 -0.32 -0.04 3.65 3.39 1ajwA11 ARG 152 H 0.10 0.58 0.25 -0.55 8.46 8.83 1ajwA11 ARG 152 HA 0.01 0.11 0.51 -0.75 4.34 4.21 1ajwA11 ARG 152 HB2 0.06 -0.10 -0.39 -0.04 1.90 1.44 1ajwA11 ARG 152 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 1ajwA11 ARG 152 HG2 0.02 0.07 0.23 -0.04 1.67 1.95 1ajwA11 ARG 152 HG3 0.03 -0.01 -0.22 -0.04 1.67 1.43 1ajwA11 ARG 152 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 1ajwA11 ARG 152 HD3 0.01 -0.01 0.03 -0.04 3.22 3.22 1ajwA11 ALA 153 H -0.01 0.08 0.26 -0.55 8.40 8.19 1ajwA11 ALA 153 HA -0.16 0.17 0.69 -0.75 4.34 4.29 1ajwA11 ALA 153 HB3 -0.48 0.00 -0.01 -0.04 1.41 0.88 1ajwA11 GLU 154 H -0.09 -0.05 0.10 -0.55 8.60 8.02 1ajwA11 GLU 154 HA -0.10 0.01 0.29 -0.75 4.29 3.73 1ajwA11 GLU 154 HB2 -0.12 -0.04 -0.33 -0.04 2.09 1.55 1ajwA11 GLU 154 HB3 -0.18 0.21 0.13 -0.04 1.99 2.11 1ajwA11 GLU 154 HG2 -0.09 0.04 0.03 -0.04 2.34 2.29 1ajwA11 GLU 154 HG3 -0.10 -0.07 0.12 -0.04 2.34 2.26 1ajwA11 GLU 155 H -0.17 0.06 0.17 -0.55 8.60 8.12 1ajwA11 GLU 155 HA -0.24 0.08 0.48 -0.75 4.29 3.86 1ajwA11 GLU 155 HB2 -0.16 0.00 -0.01 -0.04 2.09 1.88 1ajwA11 GLU 155 HB3 -0.12 -0.07 0.06 -0.04 1.99 1.82 1ajwA11 GLU 155 HG2 -0.18 -0.01 0.24 -0.04 2.34 2.36 1ajwA11 GLU 155 HG3 -0.14 0.05 0.05 -0.04 2.34 2.26 1ajwA11 TYR 156 H -0.66 0.72 0.48 -0.55 8.29 8.28 1ajwA11 TYR 156 HA -0.38 0.16 0.54 -0.75 4.56 4.12 1ajwA11 TYR 156 HB2 -2.34 0.04 0.16 -0.04 3.06 0.88 1ajwA11 TYR 156 HB3 -1.04 -0.08 0.07 -0.04 2.98 1.90 1ajwA11 TYR 156 HD2 -0.33 -0.01 0.04 -0.04 7.15 6.81 1ajwA11 TYR 156 HE2 0.09 0.01 0.02 -0.04 6.85 6.93 1ajwA11 GLU 157 H 0.05 0.16 0.06 -0.55 8.60 8.32 1ajwA11 GLU 157 HA 0.09 0.15 0.70 -0.75 4.29 4.48 1ajwA11 GLU 157 HB2 -0.00 -0.05 -0.03 -0.04 2.09 1.97 1ajwA11 GLU 157 HB3 0.04 0.02 -0.01 -0.04 1.99 1.99 1ajwA11 GLU 157 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 1ajwA11 GLU 157 HG3 -0.09 0.15 -0.37 -0.04 2.34 1.99 1ajwA11 PHE 158 H 0.48 0.76 0.25 -0.55 8.34 9.28 1ajwA11 PHE 158 HA 0.20 0.14 0.62 -0.75 4.62 4.82 1ajwA11 PHE 158 HB2 0.35 -0.00 0.08 -0.04 3.15 3.54 1ajwA11 PHE 158 HB3 0.19 -0.13 0.16 -0.04 3.06 3.23 1ajwA11 PHE 158 HD2 0.15 -0.00 0.04 -0.04 7.28 7.43 1ajwA11 PHE 158 HE2 0.08 0.03 0.02 -0.04 7.38 7.47 1ajwA11 PHE 158 HZ 0.08 0.01 -0.10 -0.04 7.32 7.26 1ajwA11 LEU 159 H -1.09 0.18 0.09 -0.55 8.37 7.00 1ajwA11 LEU 159 HA -0.24 0.20 0.88 -0.75 4.35 4.44 1ajwA11 LEU 159 HB2 -0.17 -0.03 0.02 -0.04 1.64 1.43 1ajwA11 LEU 159 HB3 -0.19 -0.00 0.10 -0.04 1.64 1.50 1ajwA11 LEU 159 HG -0.06 0.15 -0.20 -0.04 1.64 1.50 1ajwA11 LEU 159 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1ajwA11 LEU 159 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.67 1ajwA11 THR 160 H -0.39 0.44 0.21 -0.55 8.28 7.99 1ajwA11 THR 160 HA -0.58 0.06 0.48 -0.75 4.39 3.60 1ajwA11 THR 160 HB -0.63 0.09 0.09 -0.04 4.32 3.83 1ajwA11 THR 160 HG23 -0.11 -0.04 0.01 -0.04 1.22 1.04 1ajwA11 PRO 161 HA -0.13 0.07 0.37 -0.51 4.44 4.24 1ajwA11 PRO 161 HB2 -0.07 0.08 -0.08 -0.04 2.28 2.17 1ajwA11 PRO 161 HB3 -0.08 0.02 0.09 -0.04 2.02 2.02 1ajwA11 PRO 161 HG2 -0.10 0.03 -0.03 -0.04 2.03 1.90 1ajwA11 PRO 161 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 1ajwA11 PRO 161 HD2 -0.59 0.04 0.21 -0.04 3.68 3.30 1ajwA11 PRO 161 HD3 -0.23 0.17 0.23 -0.04 3.65 3.77 1ajwA11 MET 162 H -0.08 0.08 0.03 -0.55 8.47 7.95 1ajwA11 MET 162 HA -0.12 0.00 -0.37 -0.75 4.52 3.28 1ajwA11 MET 162 HB2 -0.02 0.08 -0.32 -0.04 2.15 1.84 1ajwA11 MET 162 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1ajwA11 MET 162 HG2 -0.05 -0.09 0.06 -0.04 2.63 2.51 1ajwA11 MET 162 HG3 -0.03 0.01 -0.01 -0.04 2.56 2.49 1ajwA11 MET 162 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1ajwA11 GLU 163 H -0.42 0.71 0.13 -0.55 8.60 8.47 1ajwA11 GLU 163 HA -0.14 0.03 0.56 -0.75 4.29 3.98 1ajwA11 GLU 163 HB2 -0.33 0.05 0.14 -0.04 2.09 1.91 1ajwA11 GLU 163 HB3 -0.79 0.00 -0.01 -0.04 1.99 1.15 1ajwA11 GLU 163 HG2 -0.06 0.05 0.03 -0.04 2.34 2.32 1ajwA11 GLU 163 HG3 0.00 -0.03 0.02 -0.04 2.34 2.28 1ajwA11 GLU 164 H -0.07 0.10 0.13 -0.55 8.60 8.21 1ajwA11 GLU 164 HA 0.02 0.37 0.73 -0.75 4.29 4.66 1ajwA11 GLU 164 HB2 -0.03 -0.06 0.01 -0.04 2.09 1.97 1ajwA11 GLU 164 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 1ajwA11 GLU 164 HG2 -0.01 0.06 -0.15 -0.04 2.34 2.20 1ajwA11 GLU 164 HG3 -0.00 -0.01 -0.35 -0.04 2.34 1.94 1ajwA11 ALA 165 H 0.07 0.17 0.15 -0.55 8.40 8.24 1ajwA11 ALA 165 HA 0.04 0.08 0.67 -0.75 4.34 4.37 1ajwA11 ALA 165 HB3 -0.06 0.03 0.18 -0.04 1.41 1.52 1ajwA11 PRO 166 HA -0.08 0.01 0.38 -0.51 4.44 4.24 1ajwA11 PRO 166 HB2 -0.14 -0.02 0.05 -0.04 2.28 2.13 1ajwA11 PRO 166 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 1ajwA11 PRO 166 HG2 -0.59 0.18 -0.00 -0.04 2.03 1.58 1ajwA11 PRO 166 HG3 -0.59 0.00 0.05 -0.04 2.03 1.46 1ajwA11 PRO 166 HD2 -0.27 0.13 0.19 -0.04 3.68 3.69 1ajwA11 PRO 166 HD3 -0.18 0.09 0.19 -0.04 3.65 3.70 1ajwA11 LYS 167 H -0.05 0.03 0.05 -0.55 8.42 7.89 1ajwA11 LYS 167 HA -0.05 -0.01 0.24 -0.75 4.32 3.74 1ajwA11 LYS 167 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 1ajwA11 LYS 167 HB3 -0.01 -0.28 0.07 -0.04 1.79 1.53 1ajwA11 LYS 167 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1ajwA11 LYS 167 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 1ajwA11 LYS 167 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 1ajwA11 LYS 167 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1ajwA11 LYS 167 HE2 -0.04 -0.01 -0.19 -0.04 2.99 2.71 1ajwA11 LYS 167 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.96 1ajwA11 GLY 168 H -0.03 -0.13 0.13 -0.55 8.43 7.87 1ajwA11 GLY 168 HA2 -0.02 0.38 0.48 -0.51 4.01 4.35 1ajwA11 GLY 168 HA3 -0.04 0.18 0.29 -0.51 4.01 3.93 1ajwA11 MET 169 H -0.01 -0.01 0.16 -0.55 8.47 8.06 1ajwA11 MET 169 HA 0.01 0.12 0.37 -0.75 4.52 4.27 1ajwA11 MET 169 HB2 0.00 -0.13 0.24 -0.04 2.15 2.22 1ajwA11 MET 169 HB3 0.01 0.10 0.09 -0.04 2.03 2.19 1ajwA11 MET 169 HG2 0.01 0.06 0.07 -0.04 2.63 2.72 1ajwA11 MET 169 HG3 -0.00 -0.06 0.14 -0.04 2.56 2.60 1ajwA11 MET 169 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1ajwA11 LEU 170 H 0.01 0.05 0.02 -0.55 8.37 7.91 1ajwA11 LEU 170 HA 0.01 0.16 0.48 -0.75 4.35 4.25 1ajwA11 LEU 170 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 1ajwA11 LEU 170 HB3 0.01 -0.06 0.10 -0.04 1.64 1.65 1ajwA11 LEU 170 HG 0.02 0.09 -0.28 -0.04 1.64 1.43 1ajwA11 LEU 170 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1ajwA11 LEU 170 HD23 0.01 -0.05 -0.09 -0.04 0.89 0.72 1ajwA11 ALA 171 H 0.03 -0.13 -1.12 -0.55 8.40 6.64 1ajwA11 ALA 171 HA 0.11 0.22 0.68 -0.75 4.34 4.60 1ajwA11 ALA 171 HB3 0.06 -0.06 -0.32 -0.04 1.41 1.06 1ajwA11 ARG 172 H 0.05 0.13 -0.32 -0.55 8.46 7.77 1ajwA11 ARG 172 HA 0.08 0.03 0.45 -0.75 4.34 4.14 1ajwA11 ARG 172 HB2 0.03 0.19 0.23 -0.04 1.90 2.30 1ajwA11 ARG 172 HB3 0.04 -0.11 -0.01 -0.04 1.80 1.68 1ajwA11 ARG 172 HG2 0.03 -0.02 0.13 -0.04 1.67 1.77 1ajwA11 ARG 172 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 1ajwA11 ARG 172 HD2 0.02 -0.25 -0.32 -0.04 3.22 2.63 1ajwA11 ARG 172 HD3 0.02 0.14 0.02 -0.04 3.22 3.36 1ajwA11 GLY 173 H 0.08 0.31 0.31 -0.55 8.43 8.58 1ajwA11 GLY 173 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1ajwA11 GLY 173 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 1ajwA11 SER 174 H -0.02 0.13 0.16 -0.55 8.46 8.18 1ajwA11 SER 174 HA 0.13 0.31 0.71 -0.75 4.49 4.89 1ajwA11 SER 174 HB2 0.03 -0.03 -0.13 -0.04 3.95 3.78 1ajwA11 SER 174 HB3 0.04 -0.00 -0.09 -0.04 3.93 3.84 1ajwA11 TYR 175 H 0.25 0.81 0.35 -0.55 8.29 9.15 1ajwA11 TYR 175 HA -0.03 0.01 0.93 -0.75 4.56 4.72 1ajwA11 TYR 175 HB2 -0.05 0.04 0.24 -0.04 3.06 3.25 1ajwA11 TYR 175 HB3 -0.06 0.11 0.01 -0.04 2.98 2.99 1ajwA11 TYR 175 HD2 -0.03 0.08 -0.14 -0.04 7.15 7.02 1ajwA11 TYR 175 HE2 -0.02 0.11 -0.14 -0.04 6.85 6.76 1ajwA11 ASN 176 H -0.02 0.02 0.26 -0.55 8.53 8.25 1ajwA11 ASN 176 HA -0.08 0.08 0.53 -0.75 4.76 4.53 1ajwA11 ASN 176 HB2 0.00 -0.17 0.05 -0.04 2.88 2.72 1ajwA11 ASN 176 HB3 0.04 -0.09 -0.09 -0.04 2.79 2.61 1ajwA11 ASN 176 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 1ajwA11 ASN 176 HD22 -0.01 0.05 -0.09 -0.04 7.74 7.65 1ajwA11 ILE 177 H -0.33 0.55 0.42 -0.55 8.25 8.34 1ajwA11 ILE 177 HA -0.25 0.30 1.10 -0.75 4.18 4.57 1ajwA11 ILE 177 HB -1.96 -0.10 0.23 -0.04 1.89 0.02 1ajwA11 ILE 177 HG12 -0.70 0.16 -0.23 -0.04 1.49 0.68 1ajwA11 ILE 177 HG13 -2.18 -0.05 -0.18 -0.04 1.21 -1.24 1ajwA11 ILE 177 HG23 -0.50 -0.03 -0.12 -0.04 0.93 0.23 1ajwA11 ILE 177 HD13 -0.29 0.02 -0.16 -0.04 0.88 0.41 1ajwA11 LYS 178 H -0.06 0.57 0.35 -0.55 8.42 8.72 1ajwA11 LYS 178 HA -0.30 0.30 1.03 -0.75 4.32 4.59 1ajwA11 LYS 178 HB2 -0.43 -0.03 0.10 -0.04 1.87 1.47 1ajwA11 LYS 178 HB3 -0.22 -0.08 0.22 -0.04 1.79 1.67 1ajwA11 LYS 178 HG2 -0.36 0.15 0.04 -0.04 1.46 1.24 1ajwA11 LYS 178 HG3 -0.68 -0.01 -0.04 -0.04 1.46 0.70 1ajwA11 LYS 178 HD2 -0.69 -0.04 -0.05 -0.04 1.69 0.87 1ajwA11 LYS 178 HD3 -0.52 -0.04 -0.05 -0.04 1.68 1.02 1ajwA11 LYS 178 HE2 -0.26 0.01 -0.09 -0.04 2.99 2.61 1ajwA11 LYS 178 HE3 -0.29 0.04 -0.06 -0.04 2.99 2.64 1ajwA11 SER 179 H -0.49 0.35 0.12 -0.55 8.46 7.90 1ajwA11 SER 179 HA -0.31 0.30 0.99 -0.75 4.49 4.72 1ajwA11 SER 179 HB2 -2.29 -0.09 0.08 -0.04 3.95 1.61 1ajwA11 SER 179 HB3 -0.30 0.05 0.05 -0.04 3.93 3.68 1ajwA11 ARG 180 H -0.27 0.49 0.14 -0.55 8.46 8.26 1ajwA11 ARG 180 HA -0.11 0.19 0.99 -0.75 4.34 4.66 1ajwA11 ARG 180 HB2 -0.14 0.03 -0.22 -0.04 1.90 1.53 1ajwA11 ARG 180 HB3 -0.06 -0.05 0.11 -0.04 1.80 1.76 1ajwA11 ARG 180 HG2 -0.00 -0.04 -0.17 -0.04 1.67 1.42 1ajwA11 ARG 180 HG3 -0.04 0.07 -0.02 -0.04 1.67 1.64 1ajwA11 ARG 180 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.06 1ajwA11 ARG 180 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.03 1ajwA11 PHE 181 H 0.31 0.21 0.09 -0.55 8.34 8.40 1ajwA11 PHE 181 HA 0.29 0.02 0.80 -0.75 4.62 4.97 1ajwA11 PHE 181 HB2 0.51 -0.04 0.11 -0.04 3.15 3.69 1ajwA11 PHE 181 HB3 -0.07 -0.04 0.14 -0.04 3.06 3.04 1ajwA11 PHE 181 HD2 0.18 0.16 -0.03 -0.04 7.28 7.54 1ajwA11 PHE 181 HE2 -0.17 -0.05 -0.26 -0.04 7.38 6.86 1ajwA11 PHE 181 HZ -0.54 -0.00 -0.19 -0.04 7.32 6.55 1ajwA11 THR 182 H 0.36 0.49 0.48 -0.55 8.28 9.06 1ajwA11 THR 182 HA 0.24 -0.09 1.05 -0.75 4.39 4.83 1ajwA11 THR 182 HB 0.07 -0.05 -0.15 -0.04 4.32 4.16 1ajwA11 THR 182 HG23 0.08 0.05 -0.04 -0.04 1.22 1.28 1ajwA11 ASP 183 H 0.14 0.25 0.20 -0.55 8.40 8.44 1ajwA11 ASP 183 HA 0.11 0.10 0.83 -0.75 4.63 4.92 1ajwA11 ASP 183 HB2 0.04 -0.07 0.05 -0.04 2.71 2.68 1ajwA11 ASP 183 HB3 0.07 0.04 0.03 -0.04 2.70 2.80 1ajwA11 ASP 184 H 0.03 0.01 0.06 -0.55 8.40 7.95 1ajwA11 ASP 184 HA 0.02 0.10 0.44 -0.75 4.63 4.43 1ajwA11 ASP 184 HB2 0.01 -0.00 0.22 -0.04 2.71 2.90 1ajwA11 ASP 184 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1ajwA11 ASP 185 H 0.02 -0.13 -0.00 -0.55 8.40 7.74 1ajwA11 ASP 185 HA 0.02 0.15 0.30 -0.75 4.63 4.35 1ajwA11 ASP 185 HB2 0.01 -0.09 -0.34 -0.04 2.71 2.25 1ajwA11 ASP 185 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 1ajwA11 ARG 186 H 0.03 -0.11 0.08 -0.55 8.46 7.91 1ajwA11 ARG 186 HA 0.02 0.17 0.58 -0.75 4.34 4.36 1ajwA11 ARG 186 HB2 0.03 -0.09 0.16 -0.04 1.90 1.96 1ajwA11 ARG 186 HB3 0.02 0.07 0.02 -0.04 1.80 1.87 1ajwA11 ARG 186 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 1ajwA11 ARG 186 HG3 0.02 -0.08 0.05 -0.04 1.67 1.62 1ajwA11 ARG 186 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1ajwA11 ARG 186 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1ajwA11 THR 187 H 0.05 0.01 0.06 -0.55 8.28 7.85 1ajwA11 THR 187 HA 0.03 0.12 0.28 -0.75 4.39 4.07 1ajwA11 THR 187 HB 0.03 0.31 0.01 -0.04 4.32 4.63 1ajwA11 THR 187 HG23 0.05 -0.03 -0.28 -0.04 1.22 0.92 1ajwA11 ASP 188 H 0.03 0.22 0.07 -0.55 8.40 8.17 1ajwA11 ASP 188 HA 0.05 0.06 0.84 -0.75 4.63 4.83 1ajwA11 ASP 188 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.64 1ajwA11 ASP 188 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 1ajwA11 HIS 189 H 0.08 0.20 0.28 -0.55 8.41 8.43 1ajwA11 HIS 189 HA 0.03 0.04 0.49 -0.75 4.63 4.44 1ajwA11 HIS 189 HB2 -0.00 0.17 0.23 -0.04 3.26 3.62 1ajwA11 HIS 189 HB3 0.00 -0.12 0.11 -0.04 3.20 3.15 1ajwA11 HIS 189 HD2 0.01 -0.15 -0.13 -0.04 6.97 6.65 1ajwA11 HIS 189 HE1 -0.32 -0.13 -0.19 -0.04 7.75 7.07 1ajwA11 LEU 190 H -0.37 0.27 -0.14 -0.55 8.37 7.59 1ajwA11 LEU 190 HA 0.07 0.11 0.51 -0.75 4.35 4.29 1ajwA11 LEU 190 HB2 0.16 0.13 -0.38 -0.04 1.64 1.51 1ajwA11 LEU 190 HB3 0.12 -0.11 -0.04 -0.04 1.64 1.57 1ajwA11 LEU 190 HG 0.24 -0.09 0.09 -0.04 1.64 1.84 1ajwA11 LEU 190 HD13 0.07 0.05 0.16 -0.04 0.93 1.17 1ajwA11 LEU 190 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 1ajwA11 SER 191 H 0.24 0.27 0.17 -0.55 8.46 8.60 1ajwA11 SER 191 HA 0.09 0.07 0.66 -0.75 4.49 4.56 1ajwA11 SER 191 HB2 -0.05 0.08 0.07 -0.04 3.95 4.01 1ajwA11 SER 191 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1ajwA11 TRP 192 H -0.45 0.47 0.30 -0.55 7.97 7.75 1ajwA11 TRP 192 HA -0.01 0.15 0.69 -0.75 4.62 4.70 1ajwA11 TRP 192 HB2 -0.19 -0.04 0.19 -0.04 3.23 3.15 1ajwA11 TRP 192 HB3 -0.12 0.06 -0.22 -0.04 3.23 2.91 1ajwA11 TRP 192 HD1 0.71 0.02 -0.15 -0.04 7.22 7.75 1ajwA11 TRP 192 HE1 0.50 0.02 -0.13 -0.04 10.20 10.54 1ajwA11 TRP 192 HE3 0.08 -0.12 -0.28 -0.04 7.59 7.23 1ajwA11 TRP 192 HZ2 0.42 0.02 -0.12 -0.04 7.44 7.72 1ajwA11 TRP 192 HZ3 0.24 -0.04 -0.17 -0.04 7.13 7.12 1ajwA11 TRP 192 HH2 0.20 -0.01 -0.10 -0.04 7.19 7.23 1ajwA11 GLU 193 H 0.58 0.21 0.17 -0.55 8.60 9.02 1ajwA11 GLU 193 HA 0.03 0.24 0.84 -0.75 4.29 4.65 1ajwA11 GLU 193 HB2 -0.01 -0.02 -0.44 -0.04 2.09 1.58 1ajwA11 GLU 193 HB3 0.09 -0.03 0.01 -0.04 1.99 2.02 1ajwA11 GLU 193 HG2 -0.11 -0.01 0.05 -0.04 2.34 2.23 1ajwA11 GLU 193 HG3 -0.23 0.02 0.19 -0.04 2.34 2.28 1ajwA11 TRP 194 H -0.15 0.35 0.37 -0.55 7.97 7.99 1ajwA11 TRP 194 HA 0.20 0.29 0.87 -0.75 4.62 5.22 1ajwA11 TRP 194 HB2 0.02 0.13 0.18 -0.04 3.23 3.51 1ajwA11 TRP 194 HB3 0.36 -0.01 -0.02 -0.04 3.23 3.52 1ajwA11 TRP 194 HD1 0.80 -0.13 -0.16 -0.04 7.22 7.70 1ajwA11 TRP 194 HE1 0.48 -0.05 -0.12 -0.04 10.20 10.47 1ajwA11 TRP 194 HE3 0.16 0.24 -0.09 -0.04 7.59 7.85 1ajwA11 TRP 194 HZ2 0.36 -0.03 -0.12 -0.04 7.44 7.60 1ajwA11 TRP 194 HZ3 0.31 -0.01 -0.07 -0.04 7.13 7.32 1ajwA11 TRP 194 HH2 0.25 0.02 -0.11 -0.04 7.19 7.30 1ajwA11 ASN 195 H 0.23 0.36 0.30 -0.55 8.53 8.88 1ajwA11 ASN 195 HA -0.04 0.24 0.82 -0.75 4.76 5.03 1ajwA11 ASN 195 HB2 0.07 0.08 0.05 -0.04 2.88 3.04 1ajwA11 ASN 195 HB3 0.05 -0.08 -0.11 -0.04 2.79 2.61 1ajwA11 ASN 195 HD21 0.00 -0.02 -0.20 -0.04 7.03 6.78 1ajwA11 ASN 195 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.58 1ajwA11 LEU 196 H 0.06 0.38 0.24 -0.55 8.37 8.50 1ajwA11 LEU 196 HA 0.26 0.09 1.00 -0.75 4.35 4.94 1ajwA11 LEU 196 HB2 -0.06 0.02 -0.10 -0.04 1.64 1.45 1ajwA11 LEU 196 HB3 0.06 -0.05 0.24 -0.04 1.64 1.85 1ajwA11 LEU 196 HG 0.06 0.10 -0.17 -0.04 1.64 1.60 1ajwA11 LEU 196 HD13 0.42 -0.01 -0.00 -0.04 0.93 1.30 1ajwA11 LEU 196 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 1ajwA11 THR 197 H 0.15 0.41 0.12 -0.55 8.28 8.41 1ajwA11 THR 197 HA 0.11 0.22 0.75 -0.75 4.39 4.72 1ajwA11 THR 197 HB 0.11 0.07 -0.19 -0.04 4.32 4.27 1ajwA11 THR 197 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.09 1ajwA11 ILE 198 H 0.10 0.68 0.47 -0.55 8.25 8.95 1ajwA11 ILE 198 HA -0.05 0.28 0.92 -0.75 4.18 4.57 1ajwA11 ILE 198 HB 0.07 -0.01 0.20 -0.04 1.89 2.10 1ajwA11 ILE 198 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 1ajwA11 ILE 198 HG13 -0.30 0.07 -0.04 -0.04 1.21 0.90 1ajwA11 ILE 198 HG23 -0.10 0.06 -0.08 -0.04 0.93 0.77 1ajwA11 ILE 198 HD13 -0.17 -0.01 -0.21 -0.04 0.88 0.45 1ajwA11 LYS 199 H -0.06 0.41 0.26 -0.55 8.42 8.47 1ajwA11 LYS 199 HA 0.02 0.19 0.71 -0.75 4.32 4.49 1ajwA11 LYS 199 HB2 0.05 -0.18 0.11 -0.04 1.87 1.82 1ajwA11 LYS 199 HB3 0.05 0.13 -0.29 -0.04 1.79 1.64 1ajwA11 LYS 199 HG2 0.08 0.20 -0.38 -0.04 1.46 1.32 1ajwA11 LYS 199 HG3 0.02 -0.11 -0.38 -0.04 1.46 0.95 1ajwA11 LYS 199 HD2 0.23 -0.04 -0.74 -0.04 1.69 1.09 1ajwA11 LYS 199 HD3 0.10 -0.29 -0.22 -0.04 1.68 1.23 1ajwA11 LYS 199 HE2 0.10 0.04 -0.15 -0.04 2.99 2.94 1ajwA11 LYS 199 HE3 0.17 0.06 -0.15 -0.04 2.99 3.03 1ajwA11 LYS 200 H 0.04 0.12 0.11 -0.55 8.42 8.14 1ajwA11 LYS 200 HA -0.00 0.11 0.86 -0.75 4.32 4.54 1ajwA11 LYS 200 HB2 0.03 0.00 0.12 -0.04 1.87 1.99 1ajwA11 LYS 200 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1ajwA11 LYS 200 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 1ajwA11 LYS 200 HG3 0.01 0.00 -0.40 -0.04 1.46 1.04 1ajwA11 LYS 200 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1ajwA11 LYS 200 HD3 0.02 0.07 -0.03 -0.04 1.68 1.69 1ajwA11 LYS 200 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1ajwA11 LYS 200 HE3 0.04 -0.05 0.09 -0.04 2.99 3.03 1ajwA11 GLU 201 H 0.08 0.09 0.03 -0.55 8.60 8.24 1ajwA11 GLU 201 HA 0.16 0.19 0.74 -0.75 4.29 4.62 1ajwA11 GLU 201 HB2 0.07 0.04 -0.25 -0.04 2.09 1.91 1ajwA11 GLU 201 HB3 0.09 -0.00 0.18 -0.04 1.99 2.21 1ajwA11 GLU 201 HG2 0.07 -0.00 -0.05 -0.04 2.34 2.32 1ajwA11 GLU 201 HG3 0.14 -0.10 -0.17 -0.04 2.34 2.17 1ajwA11 TRP 202 H 0.51 0.18 -0.10 -0.55 7.97 8.01 1ajwA11 TRP 202 HA 0.02 0.15 0.53 -0.75 4.62 4.56 1ajwA11 TRP 202 HB2 0.02 0.17 0.12 -0.04 3.23 3.50 1ajwA11 TRP 202 HB3 0.02 -0.06 -0.24 -0.04 3.23 2.90 1ajwA11 TRP 202 HD1 0.01 -0.11 -0.17 -0.04 7.22 6.91 1ajwA11 TRP 202 HE1 0.01 0.00 -0.15 -0.04 10.20 10.03 1ajwA11 TRP 202 HE3 -0.00 0.35 0.24 -0.04 7.59 8.13 1ajwA11 TRP 202 HZ2 0.03 -0.11 -0.13 -0.04 7.44 7.19 1ajwA11 TRP 202 HZ3 -0.05 0.09 0.02 -0.04 7.13 7.14 1ajwA11 TRP 202 HH2 0.02 0.04 -0.07 -0.04 7.19 7.14 1ajwA11 LYS 203 H 0.16 0.02 -0.73 -0.55 8.42 7.32 1ajwA11 LYS 203 HA -0.11 0.14 0.36 -0.75 4.32 3.95 1ajwA11 LYS 203 HB2 -0.13 0.02 0.17 -0.04 1.87 1.89 1ajwA11 LYS 203 HB3 -0.47 0.28 -0.11 -0.04 1.79 1.45 1ajwA11 LYS 203 HG2 0.34 -0.14 -0.27 -0.04 1.46 1.36 1ajwA11 LYS 203 HG3 0.13 -0.06 -0.29 -0.04 1.46 1.20 1ajwA11 LYS 203 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1ajwA11 LYS 203 HD3 0.01 0.17 0.06 -0.04 1.68 1.88 1ajwA11 LYS 203 HE2 0.24 -0.03 -0.03 -0.04 2.99 3.13 1ajwA11 LYS 203 HE3 0.24 -0.08 -0.07 -0.04 2.99 3.04 1ajwA11 ASP 204 H 0.05 0.08 -0.05 -0.55 8.40 7.94 1ajwA11 ASP 204 HA 0.03 0.14 0.32 -0.75 4.63 4.37 1ajwA11 ASP 204 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 1ajwA11 ASP 204 HB3 0.04 0.04 0.10 -0.04 2.70 2.83