============================================================================= 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 -0.152 0.900 8.428 -99.200 -91.000 PHE 43 1.000 -6.164 4.397 4.693 -99.200 -91.000 TYR 51 0.840 -9.848 2.066 -4.397 -99.200 -91.000 PHE 57 1.000 9.287 2.596 -4.747 -99.200 -91.000 TYR 69 0.840 0.648 -2.682 -2.899 -99.200 -91.000 HIS 72 0.900 -2.276 -12.050 -0.850 -99.200 -91.000 TYR 74 0.840 -6.325 -13.031 3.843 -99.200 -91.000 TYR 85 0.840 -2.567 -3.220 -8.479 -99.200 -91.000 TYR 90 0.840 11.575 2.528 -9.034 -99.200 -91.000 TYR 97 0.840 13.066 5.642 -6.737 -99.200 -91.000 PHE 99 1.000 3.390 1.884 -9.077 -99.200 -91.000 TYR 116 0.840 -14.923 -5.561 2.173 -99.200 -91.000 PHE 122 1.000 7.281 -1.833 -1.955 -99.200 -91.000 HIS 130 0.900 12.186 -5.659 -1.795 -99.200 -91.000 TRP 133 1.040 0.855 -2.411 4.840 -99.200 -91.000 TRP6 133 1.020 2.298 -2.387 2.931 -99.200 -91.000 TRP 135 1.040 -3.641 -1.672 3.727 -99.200 -91.000 TRP6 135 1.020 -4.948 -0.337 2.228 -99.200 -91.000 TRP 143 1.040 -16.043 8.987 -0.070 -99.200 -91.000 TRP6 143 1.020 -13.883 8.316 -0.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajwA6 ALA 60 HA -0.00 -0.04 0.18 -0.75 4.34 3.72 1ajwA6 ALA 60 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1ajwA6 VAL 61 H -0.00 0.15 0.12 -0.55 8.24 7.95 1ajwA6 VAL 61 HA -0.00 0.15 0.91 -0.75 4.13 4.43 1ajwA6 VAL 61 HB -0.00 0.03 0.07 -0.04 2.12 2.17 1ajwA6 VAL 61 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 1ajwA6 VAL 61 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1ajwA6 SER 62 H -0.00 0.10 0.14 -0.55 8.46 8.16 1ajwA6 SER 62 HA -0.00 0.10 0.62 -0.75 4.49 4.45 1ajwA6 SER 62 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 1ajwA6 SER 62 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.96 1ajwA6 ALA 63 H -0.00 0.09 0.16 -0.55 8.40 8.11 1ajwA6 ALA 63 HA -0.00 0.18 0.75 -0.75 4.34 4.51 1ajwA6 ALA 63 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1ajwA6 ASP 64 H -0.00 0.13 0.10 -0.55 8.40 8.08 1ajwA6 ASP 64 HA 0.00 0.20 0.67 -0.75 4.63 4.75 1ajwA6 ASP 64 HB2 0.00 -0.04 0.20 -0.04 2.71 2.84 1ajwA6 ASP 64 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1ajwA6 PRO 65 HA 0.00 0.04 0.41 -0.51 4.44 4.38 1ajwA6 PRO 65 HB2 0.00 0.04 0.20 -0.04 2.28 2.49 1ajwA6 PRO 65 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1ajwA6 PRO 65 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 1ajwA6 PRO 65 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1ajwA6 PRO 65 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 1ajwA6 PRO 65 HD3 0.00 0.35 0.20 -0.04 3.65 4.17 1ajwA6 ASN 66 H 0.00 0.38 0.21 -0.55 8.53 8.58 1ajwA6 ASN 66 HA 0.01 0.21 0.82 -0.75 4.76 5.03 1ajwA6 ASN 66 HB2 0.00 -0.03 -0.16 -0.04 2.88 2.65 1ajwA6 ASN 66 HB3 0.00 0.01 0.13 -0.04 2.79 2.90 1ajwA6 ASN 66 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1ajwA6 ASN 66 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1ajwA6 VAL 67 H 0.01 0.15 -0.18 -0.55 8.24 7.67 1ajwA6 VAL 67 HA 0.01 0.16 0.83 -0.75 4.13 4.37 1ajwA6 VAL 67 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1ajwA6 VAL 67 HG13 0.00 -0.05 -0.10 -0.04 0.97 0.78 1ajwA6 VAL 67 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1ajwA6 PRO 68 HA 0.02 0.11 0.36 -0.51 4.44 4.42 1ajwA6 PRO 68 HB2 0.03 -0.09 0.03 -0.04 2.28 2.21 1ajwA6 PRO 68 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1ajwA6 PRO 68 HG2 0.02 0.01 -0.21 -0.04 2.03 1.81 1ajwA6 PRO 68 HG3 0.03 0.06 -0.01 -0.04 2.03 2.06 1ajwA6 PRO 68 HD2 0.01 0.07 0.11 -0.04 3.68 3.82 1ajwA6 PRO 68 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 1ajwA6 ASN 69 H 0.01 0.09 0.07 -0.55 8.53 8.16 1ajwA6 ASN 69 HA 0.01 0.19 0.62 -0.75 4.76 4.83 1ajwA6 ASN 69 HB2 0.01 0.08 0.02 -0.04 2.88 2.95 1ajwA6 ASN 69 HB3 -0.03 -0.07 0.19 -0.04 2.79 2.83 1ajwA6 ASN 69 HD21 0.02 0.06 -0.05 -0.04 7.03 7.02 1ajwA6 ASN 69 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1ajwA6 VAL 70 H -0.13 0.09 0.13 -0.55 8.24 7.78 1ajwA6 VAL 70 HA 0.04 0.50 1.02 -0.75 4.13 4.94 1ajwA6 VAL 70 HB -0.65 -0.07 0.08 -0.04 2.12 1.44 1ajwA6 VAL 70 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1ajwA6 VAL 70 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.75 1ajwA6 VAL 71 H 0.13 0.33 0.21 -0.55 8.24 8.36 1ajwA6 VAL 71 HA 0.19 0.10 0.65 -0.75 4.13 4.32 1ajwA6 VAL 71 HB 0.03 -0.02 -0.12 -0.04 2.12 1.97 1ajwA6 VAL 71 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.90 1ajwA6 VAL 71 HG23 0.04 0.04 -0.40 -0.04 0.95 0.59 1ajwA6 VAL 72 H -0.07 0.12 0.10 -0.55 8.24 7.83 1ajwA6 VAL 72 HA -0.28 0.11 0.65 -0.75 4.13 3.86 1ajwA6 VAL 72 HB -0.49 0.01 0.18 -0.04 2.12 1.78 1ajwA6 VAL 72 HG13 -0.51 -0.01 -0.08 -0.04 0.97 0.32 1ajwA6 VAL 72 HG23 -1.09 -0.01 0.03 -0.04 0.95 -0.16 1ajwA6 THR 73 H -0.06 0.43 0.47 -0.55 8.28 8.57 1ajwA6 THR 73 HA -0.10 0.06 0.40 -0.75 4.39 4.00 1ajwA6 THR 73 HB -0.09 -0.00 -0.04 -0.04 4.32 4.15 1ajwA6 THR 73 HG23 -0.05 0.00 0.00 -0.04 1.22 1.13 1ajwA6 ARG 74 H -0.14 0.20 0.15 -0.55 8.46 8.12 1ajwA6 ARG 74 HA -0.16 0.19 0.67 -0.75 4.34 4.28 1ajwA6 ARG 74 HB2 -0.09 -0.09 -0.18 -0.04 1.90 1.49 1ajwA6 ARG 74 HB3 -0.09 0.01 -0.05 -0.04 1.80 1.63 1ajwA6 ARG 74 HG2 -0.07 0.02 -0.09 -0.04 1.67 1.48 1ajwA6 ARG 74 HG3 -0.09 0.21 0.04 -0.04 1.67 1.79 1ajwA6 ARG 74 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1ajwA6 ARG 74 HD3 -0.07 -0.06 -0.18 -0.04 3.22 2.87 1ajwA6 LEU 75 H -0.12 0.31 0.16 -0.55 8.37 8.18 1ajwA6 LEU 75 HA -0.12 0.12 0.88 -0.75 4.35 4.47 1ajwA6 LEU 75 HB2 -0.30 0.00 -0.27 -0.04 1.64 1.03 1ajwA6 LEU 75 HB3 -0.26 -0.06 0.12 -0.04 1.64 1.39 1ajwA6 LEU 75 HG -0.16 -0.00 0.02 -0.04 1.64 1.45 1ajwA6 LEU 75 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.58 1ajwA6 LEU 75 HD23 -0.38 0.04 -0.29 -0.04 0.89 0.22 1ajwA6 THR 76 H -0.05 0.49 0.27 -0.55 8.28 8.44 1ajwA6 THR 76 HA 0.01 0.44 0.86 -0.75 4.39 4.95 1ajwA6 THR 76 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 1ajwA6 THR 76 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 1ajwA6 LEU 77 H 0.07 0.15 0.04 -0.55 8.37 8.08 1ajwA6 LEU 77 HA 0.14 0.17 0.85 -0.75 4.35 4.76 1ajwA6 LEU 77 HB2 0.32 0.03 0.02 -0.04 1.64 1.97 1ajwA6 LEU 77 HB3 0.27 -0.01 0.03 -0.04 1.64 1.90 1ajwA6 LEU 77 HG 0.09 0.20 0.01 -0.04 1.64 1.90 1ajwA6 LEU 77 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1ajwA6 LEU 77 HD23 0.27 0.02 -0.08 -0.04 0.89 1.06 1ajwA6 VAL 78 H 0.14 0.43 0.19 -0.55 8.24 8.45 1ajwA6 VAL 78 HA 0.09 0.14 0.81 -0.75 4.13 4.41 1ajwA6 VAL 78 HB 0.07 0.05 -0.05 -0.04 2.12 2.15 1ajwA6 VAL 78 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1ajwA6 VAL 78 HG23 0.03 0.03 -0.25 -0.04 0.95 0.71 1ajwA6 CYS 79 H 0.12 0.08 0.00 -0.55 8.50 8.16 1ajwA6 CYS 79 HA 0.21 0.18 0.81 -0.75 4.58 5.02 1ajwA6 CYS 79 HB2 0.49 0.14 -0.32 -0.04 2.97 3.23 1ajwA6 CYS 79 HB3 0.57 -0.24 0.02 -0.04 2.97 3.28 1ajwA6 SER 80 H 0.21 -0.02 0.03 -0.55 8.46 8.14 1ajwA6 SER 80 HA 0.07 0.15 0.52 -0.75 4.49 4.48 1ajwA6 SER 80 HB2 0.10 0.04 0.05 -0.04 3.95 4.10 1ajwA6 SER 80 HB3 0.11 0.29 -0.07 -0.04 3.93 4.22 1ajwA6 THR 81 H 0.24 0.13 0.06 -0.55 8.28 8.17 1ajwA6 THR 81 HA -0.01 0.27 0.76 -0.75 4.39 4.66 1ajwA6 THR 81 HB 0.10 0.06 0.19 -0.04 4.32 4.62 1ajwA6 THR 81 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.19 1ajwA6 ALA 82 H -0.15 -0.08 -0.47 -0.55 8.40 7.15 1ajwA6 ALA 82 HA -2.41 0.09 0.42 -0.75 4.34 1.69 1ajwA6 ALA 82 HB3 -0.74 -0.04 0.01 -0.04 1.41 0.60 1ajwA6 PRO 83 HA -0.29 0.12 0.45 -0.51 4.44 4.21 1ajwA6 PRO 83 HB2 -0.20 0.01 0.01 -0.04 2.28 2.05 1ajwA6 PRO 83 HB3 -0.25 0.09 0.15 -0.04 2.02 1.96 1ajwA6 PRO 83 HG2 -0.27 0.07 0.10 -0.04 2.03 1.89 1ajwA6 PRO 83 HG3 -0.24 0.03 0.10 -0.04 2.03 1.88 1ajwA6 PRO 83 HD2 -0.89 0.08 0.21 -0.04 3.68 3.04 1ajwA6 PRO 83 HD3 -1.20 0.14 0.14 -0.04 3.65 2.69 1ajwA6 GLY 84 H -0.30 0.12 -0.11 -0.55 8.43 7.58 1ajwA6 GLY 84 HA2 -0.12 0.04 0.21 -0.51 4.01 3.63 1ajwA6 GLY 84 HA3 -0.12 0.13 0.44 -0.51 4.01 3.94 1ajwA6 PRO 85 HA 0.00 0.36 0.46 -0.51 4.44 4.75 1ajwA6 PRO 85 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1ajwA6 PRO 85 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.96 1ajwA6 PRO 85 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 1ajwA6 PRO 85 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1ajwA6 PRO 85 HD2 -0.06 0.14 0.15 -0.04 3.68 3.86 1ajwA6 PRO 85 HD3 -0.05 0.11 0.12 -0.04 3.65 3.79 1ajwA6 LEU 86 H -0.00 0.38 0.37 -0.55 8.37 8.57 1ajwA6 LEU 86 HA -0.11 0.01 0.40 -0.75 4.35 3.88 1ajwA6 LEU 86 HB2 0.10 -0.01 0.22 -0.04 1.64 1.90 1ajwA6 LEU 86 HB3 -0.56 0.01 -0.01 -0.04 1.64 1.04 1ajwA6 LEU 86 HG -0.24 -0.00 -0.01 -0.04 1.64 1.35 1ajwA6 LEU 86 HD13 -0.10 0.02 0.15 -0.04 0.93 0.95 1ajwA6 LEU 86 HD23 -0.82 -0.01 0.06 -0.04 0.89 0.07 1ajwA6 GLU 87 H -0.04 0.13 0.20 -0.55 8.60 8.35 1ajwA6 GLU 87 HA 0.00 0.35 0.89 -0.75 4.29 4.79 1ajwA6 GLU 87 HB2 -0.03 0.07 0.09 -0.04 2.09 2.19 1ajwA6 GLU 87 HB3 -0.03 -0.05 0.13 -0.04 1.99 2.00 1ajwA6 GLU 87 HG2 -0.04 -0.05 -0.14 -0.04 2.34 2.06 1ajwA6 GLU 87 HG3 -0.03 0.02 -0.13 -0.04 2.34 2.15 1ajwA6 LEU 88 H -0.03 0.73 0.30 -0.55 8.37 8.81 1ajwA6 LEU 88 HA -0.06 0.09 0.71 -0.75 4.35 4.34 1ajwA6 LEU 88 HB2 -0.23 0.07 0.10 -0.04 1.64 1.54 1ajwA6 LEU 88 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.45 1ajwA6 LEU 88 HG 0.21 0.00 -0.17 -0.04 1.64 1.64 1ajwA6 LEU 88 HD13 -0.93 -0.00 -0.10 -0.04 0.93 -0.14 1ajwA6 LEU 88 HD23 -1.11 -0.01 -0.02 -0.04 0.89 -0.29 1ajwA6 ASP 89 H 0.04 0.15 0.15 -0.55 8.40 8.19 1ajwA6 ASP 89 HA -0.04 0.08 0.51 -0.75 4.63 4.44 1ajwA6 ASP 89 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1ajwA6 ASP 89 HB3 0.10 0.04 0.10 -0.04 2.70 2.90 1ajwA6 LEU 90 H -0.14 0.40 0.10 -0.55 8.37 8.18 1ajwA6 LEU 90 HA -0.45 0.07 0.66 -0.75 4.35 3.87 1ajwA6 LEU 90 HB2 -0.38 0.04 -0.33 -0.04 1.64 0.93 1ajwA6 LEU 90 HB3 -0.53 0.04 0.12 -0.04 1.64 1.23 1ajwA6 LEU 90 HG -0.72 0.18 -0.47 -0.04 1.64 0.60 1ajwA6 LEU 90 HD13 -0.72 0.02 -0.32 -0.04 0.93 -0.14 1ajwA6 LEU 90 HD23 -2.02 -0.04 -0.08 -0.04 0.89 -1.30 1ajwA6 THR 91 H -0.12 0.10 -0.25 -0.55 8.28 7.46 1ajwA6 THR 91 HA -0.09 0.27 0.82 -0.75 4.39 4.64 1ajwA6 THR 91 HB -0.05 0.01 0.19 -0.04 4.32 4.43 1ajwA6 THR 91 HG23 -0.08 0.03 -0.17 -0.04 1.22 0.95 1ajwA6 GLY 92 H -0.11 0.20 -0.27 -0.55 8.43 7.71 1ajwA6 GLY 92 HA2 -0.04 0.05 0.37 -0.51 4.01 3.88 1ajwA6 GLY 92 HA3 -0.03 0.25 0.78 -0.51 4.01 4.50 1ajwA6 ASP 93 H -0.03 0.31 -0.48 -0.55 8.40 7.65 1ajwA6 ASP 93 HA 0.01 0.08 0.45 -0.75 4.63 4.41 1ajwA6 ASP 93 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 1ajwA6 ASP 93 HB3 0.02 0.00 0.19 -0.04 2.70 2.87 1ajwA6 LEU 94 H -0.04 0.80 0.11 -0.55 8.37 8.69 1ajwA6 LEU 94 HA -0.13 0.25 0.63 -0.75 4.35 4.35 1ajwA6 LEU 94 HB2 -0.11 0.11 0.08 -0.04 1.64 1.68 1ajwA6 LEU 94 HB3 -0.29 -0.02 0.12 -0.04 1.64 1.41 1ajwA6 LEU 94 HG -0.29 -0.21 -0.33 -0.04 1.64 0.77 1ajwA6 LEU 94 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 1ajwA6 LEU 94 HD23 -1.32 0.07 0.05 -0.04 0.89 -0.35 1ajwA6 GLU 95 H 0.06 0.13 -0.12 -0.55 8.60 8.13 1ajwA6 GLU 95 HA 0.10 0.08 0.42 -0.75 4.29 4.13 1ajwA6 GLU 95 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 1ajwA6 GLU 95 HB3 0.07 0.06 0.00 -0.04 1.99 2.07 1ajwA6 GLU 95 HG2 0.05 0.02 0.09 -0.04 2.34 2.46 1ajwA6 GLU 95 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1ajwA6 SER 96 H 0.20 0.13 -0.54 -0.55 8.46 7.71 1ajwA6 SER 96 HA 0.10 0.09 0.37 -0.75 4.49 4.30 1ajwA6 SER 96 HB2 0.12 -0.03 0.04 -0.04 3.95 4.04 1ajwA6 SER 96 HB3 0.10 0.06 -0.06 -0.04 3.93 3.99 1ajwA6 PHE 97 H 0.52 0.47 -0.46 -0.55 8.34 8.32 1ajwA6 PHE 97 HA 0.18 0.09 0.57 -0.75 4.62 4.70 1ajwA6 PHE 97 HB2 0.16 0.16 0.27 -0.04 3.15 3.70 1ajwA6 PHE 97 HB3 0.30 0.30 0.15 -0.04 3.06 3.77 1ajwA6 PHE 97 HD2 0.24 -0.08 -0.08 -0.04 7.28 7.32 1ajwA6 PHE 97 HE2 -0.30 0.01 -0.01 -0.04 7.38 7.04 1ajwA6 PHE 97 HZ -0.34 -0.02 -0.34 -0.04 7.32 6.57 1ajwA6 LYS 98 H 0.26 0.17 -0.01 -0.55 8.42 8.29 1ajwA6 LYS 98 HA 0.16 0.07 0.47 -0.75 4.32 4.27 1ajwA6 LYS 98 HB2 0.09 -0.03 0.09 -0.04 1.87 1.99 1ajwA6 LYS 98 HB3 0.13 -0.03 0.14 -0.04 1.79 1.99 1ajwA6 LYS 98 HG2 0.13 -0.01 0.21 -0.04 1.46 1.74 1ajwA6 LYS 98 HG3 0.11 0.03 0.02 -0.04 1.46 1.58 1ajwA6 LYS 98 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.63 1ajwA6 LYS 98 HD3 0.06 -0.04 0.01 -0.04 1.68 1.68 1ajwA6 LYS 98 HE2 0.06 -0.05 0.05 -0.04 2.99 3.00 1ajwA6 LYS 98 HE3 0.07 0.08 0.11 -0.04 2.99 3.21 1ajwA6 LYS 99 H 0.13 0.14 -0.59 -0.55 8.42 7.55 1ajwA6 LYS 99 HA 0.07 0.15 0.79 -0.75 4.32 4.57 1ajwA6 LYS 99 HB2 0.05 -0.03 0.17 -0.04 1.87 2.02 1ajwA6 LYS 99 HB3 0.06 -0.03 -0.03 -0.04 1.79 1.75 1ajwA6 LYS 99 HG2 0.08 0.14 0.05 -0.04 1.46 1.69 1ajwA6 LYS 99 HG3 0.07 0.21 -0.12 -0.04 1.46 1.58 1ajwA6 LYS 99 HD2 0.04 -0.01 0.07 -0.04 1.69 1.75 1ajwA6 LYS 99 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1ajwA6 LYS 99 HE2 0.05 0.10 0.05 -0.04 2.99 3.14 1ajwA6 LYS 99 HE3 0.03 -0.02 0.02 -0.04 2.99 2.99 1ajwA6 GLN 100 H 0.11 0.38 -0.35 -0.55 8.47 8.07 1ajwA6 GLN 100 HA 0.07 -0.02 0.52 -0.75 4.36 4.17 1ajwA6 GLN 100 HB2 0.04 0.10 -0.31 -0.04 2.15 1.94 1ajwA6 GLN 100 HB3 0.03 0.08 0.06 -0.04 2.02 2.14 1ajwA6 GLN 100 HG2 0.06 0.09 0.04 -0.04 2.40 2.55 1ajwA6 GLN 100 HG3 0.04 -0.12 0.21 -0.04 2.39 2.48 1ajwA6 GLN 100 HE21 -0.06 0.06 -0.01 -0.04 6.97 6.91 1ajwA6 GLN 100 HE22 -0.03 -0.08 0.02 -0.04 7.69 7.56 1ajwA6 SER 101 H 0.12 0.11 0.15 -0.55 8.46 8.30 1ajwA6 SER 101 HA 0.29 0.16 0.96 -0.75 4.49 5.14 1ajwA6 SER 101 HB2 0.18 -0.14 -0.08 -0.04 3.95 3.87 1ajwA6 SER 101 HB3 0.14 -0.01 -0.14 -0.04 3.93 3.88 1ajwA6 PHE 102 H 0.37 0.37 0.28 -0.55 8.34 8.80 1ajwA6 PHE 102 HA 0.11 0.14 0.97 -0.75 4.62 5.09 1ajwA6 PHE 102 HB2 0.39 0.11 0.14 -0.04 3.15 3.75 1ajwA6 PHE 102 HB3 0.23 0.05 0.05 -0.04 3.06 3.35 1ajwA6 PHE 102 HD2 0.16 0.02 -0.34 -0.04 7.28 7.08 1ajwA6 PHE 102 HE2 -0.11 0.02 -0.10 -0.04 7.38 7.15 1ajwA6 PHE 102 HZ -0.16 -0.02 -0.31 -0.04 7.32 6.80 1ajwA6 VAL 103 H 0.00 0.12 0.12 -0.55 8.24 7.93 1ajwA6 VAL 103 HA 0.11 0.18 0.47 -0.75 4.13 4.13 1ajwA6 VAL 103 HB 0.08 0.00 0.12 -0.04 2.12 2.28 1ajwA6 VAL 103 HG13 0.18 -0.01 -0.03 -0.04 0.97 1.07 1ajwA6 VAL 103 HG23 0.03 0.01 0.05 -0.04 0.95 0.99 1ajwA6 LEU 104 H 0.08 0.40 0.25 -0.55 8.37 8.55 1ajwA6 LEU 104 HA 0.05 -0.02 0.49 -0.75 4.35 4.11 1ajwA6 LEU 104 HB2 0.02 0.15 -0.65 -0.04 1.64 1.11 1ajwA6 LEU 104 HB3 -0.18 0.05 -0.21 -0.04 1.64 1.26 1ajwA6 LEU 104 HG -0.04 0.02 0.06 -0.04 1.64 1.63 1ajwA6 LEU 104 HD13 -0.46 0.00 -0.10 -0.04 0.93 0.33 1ajwA6 LEU 104 HD23 -0.73 0.04 -0.05 -0.04 0.89 0.11 1ajwA6 LYS 105 H -1.53 0.10 0.04 -0.55 8.42 6.48 1ajwA6 LYS 105 HA -0.32 -0.01 0.33 -0.75 4.32 3.57 1ajwA6 LYS 105 HB2 -1.83 -0.02 0.04 -0.04 1.87 0.02 1ajwA6 LYS 105 HB3 -0.57 0.04 -0.15 -0.04 1.79 1.07 1ajwA6 LYS 105 HG2 -0.19 0.16 -0.11 -0.04 1.46 1.27 1ajwA6 LYS 105 HG3 -0.22 -0.29 -0.28 -0.04 1.46 0.63 1ajwA6 LYS 105 HD2 0.17 -0.12 0.02 -0.04 1.69 1.72 1ajwA6 LYS 105 HD3 -0.26 0.03 -0.05 -0.04 1.68 1.36 1ajwA6 LYS 105 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1ajwA6 LYS 105 HE3 -0.03 0.11 0.02 -0.04 2.99 3.05 1ajwA6 GLU 106 H -0.17 0.16 0.03 -0.55 8.60 8.07 1ajwA6 GLU 106 HA -0.12 0.26 -0.19 -0.75 4.29 3.49 1ajwA6 GLU 106 HB2 -0.11 -0.10 0.04 -0.04 2.09 1.88 1ajwA6 GLU 106 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.88 1ajwA6 GLU 106 HG2 -0.05 -0.25 0.12 -0.04 2.34 2.12 1ajwA6 GLU 106 HG3 -0.07 0.25 0.06 -0.04 2.34 2.54 1ajwA6 GLY 107 H -0.11 -0.10 -0.13 -0.55 8.43 7.55 1ajwA6 GLY 107 HA2 -0.05 0.05 0.81 -0.51 4.01 4.30 1ajwA6 GLY 107 HA3 -0.05 0.21 0.36 -0.51 4.01 4.02 1ajwA6 VAL 108 H -0.15 0.31 -0.13 -0.55 8.24 7.72 1ajwA6 VAL 108 HA -0.03 0.05 0.46 -0.75 4.13 3.86 1ajwA6 VAL 108 HB -0.01 -0.04 -0.05 -0.04 2.12 1.98 1ajwA6 VAL 108 HG13 -0.49 0.02 -0.12 -0.04 0.97 0.34 1ajwA6 VAL 108 HG23 -0.17 0.00 -0.15 -0.04 0.95 0.59 1ajwA6 GLU 109 H 0.05 0.05 0.06 -0.55 8.60 8.22 1ajwA6 GLU 109 HA -0.06 0.32 0.38 -0.75 4.29 4.18 1ajwA6 GLU 109 HB2 0.04 -0.09 0.18 -0.04 2.09 2.17 1ajwA6 GLU 109 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 1ajwA6 GLU 109 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 1ajwA6 GLU 109 HG3 -0.02 0.08 -0.17 -0.04 2.34 2.19 1ajwA6 TYR 110 H -0.24 0.76 0.25 -0.55 8.29 8.51 1ajwA6 TYR 110 HA 0.11 0.07 1.02 -0.75 4.56 5.01 1ajwA6 TYR 110 HB2 0.18 0.12 -0.05 -0.04 3.06 3.27 1ajwA6 TYR 110 HB3 0.12 -0.17 -0.16 -0.04 2.98 2.73 1ajwA6 TYR 110 HD2 0.05 0.08 -0.20 -0.04 7.15 7.04 1ajwA6 TYR 110 HE2 0.05 -0.04 -0.18 -0.04 6.85 6.64 1ajwA6 ARG 111 H 0.17 0.32 0.28 -0.55 8.46 8.68 1ajwA6 ARG 111 HA 0.01 0.23 0.61 -0.75 4.34 4.44 1ajwA6 ARG 111 HB2 0.01 0.36 -0.02 -0.04 1.90 2.21 1ajwA6 ARG 111 HB3 0.02 -0.14 -0.16 -0.04 1.80 1.47 1ajwA6 ARG 111 HG2 0.06 0.00 -0.00 -0.04 1.67 1.69 1ajwA6 ARG 111 HG3 0.09 -0.04 -0.03 -0.04 1.67 1.65 1ajwA6 ARG 111 HD2 0.02 -0.05 -0.20 -0.04 3.22 2.95 1ajwA6 ARG 111 HD3 0.00 0.08 -0.10 -0.04 3.22 3.17 1ajwA6 ILE 112 H 0.02 0.25 0.11 -0.55 8.25 8.08 1ajwA6 ILE 112 HA 0.09 0.20 0.97 -0.75 4.18 4.69 1ajwA6 ILE 112 HB -0.00 -0.08 0.03 -0.04 1.89 1.80 1ajwA6 ILE 112 HG12 0.27 0.08 -0.17 -0.04 1.49 1.63 1ajwA6 ILE 112 HG13 0.23 -0.04 -0.51 -0.04 1.21 0.85 1ajwA6 ILE 112 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 1ajwA6 ILE 112 HD13 0.26 -0.00 -0.11 -0.04 0.88 0.99 1ajwA6 LYS 113 H 0.01 0.42 0.09 -0.55 8.42 8.39 1ajwA6 LYS 113 HA -0.02 0.27 0.89 -0.75 4.32 4.70 1ajwA6 LYS 113 HB2 -0.01 -0.02 -0.11 -0.04 1.87 1.69 1ajwA6 LYS 113 HB3 -0.00 -0.13 0.12 -0.04 1.79 1.73 1ajwA6 LYS 113 HG2 0.01 0.09 -0.18 -0.04 1.46 1.34 1ajwA6 LYS 113 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.46 1ajwA6 LYS 113 HD2 -0.02 -0.11 -0.08 -0.04 1.69 1.45 1ajwA6 LYS 113 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.51 1ajwA6 LYS 113 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.91 1ajwA6 LYS 113 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1ajwA6 ILE 114 H 0.19 0.10 -0.06 -0.55 8.25 7.92 1ajwA6 ILE 114 HA -0.01 0.17 0.79 -0.75 4.18 4.37 1ajwA6 ILE 114 HB 0.42 -0.06 0.02 -0.04 1.89 2.22 1ajwA6 ILE 114 HG12 0.06 -0.06 -0.18 -0.04 1.49 1.27 1ajwA6 ILE 114 HG13 -0.16 0.02 -0.07 -0.04 1.21 0.96 1ajwA6 ILE 114 HG23 0.07 0.02 -0.05 -0.04 0.93 0.94 1ajwA6 ILE 114 HD13 -0.18 0.03 -0.06 -0.04 0.88 0.64 1ajwA6 SER 115 H -0.04 0.45 0.33 -0.55 8.46 8.65 1ajwA6 SER 115 HA -0.21 0.36 0.95 -0.75 4.49 4.83 1ajwA6 SER 115 HB2 -0.10 -0.16 0.15 -0.04 3.95 3.80 1ajwA6 SER 115 HB3 -0.13 0.01 0.09 -0.04 3.93 3.86 1ajwA6 PHE 116 H -0.63 0.25 0.31 -0.55 8.34 7.72 1ajwA6 PHE 116 HA -0.06 0.07 0.84 -0.75 4.62 4.72 1ajwA6 PHE 116 HB2 0.17 0.06 -0.06 -0.04 3.15 3.28 1ajwA6 PHE 116 HB3 -0.10 0.05 -0.21 -0.04 3.06 2.76 1ajwA6 PHE 116 HD2 0.12 0.03 -0.46 -0.04 7.28 6.93 1ajwA6 PHE 116 HE2 -0.66 0.02 -0.16 -0.04 7.38 6.54 1ajwA6 PHE 116 HZ -0.71 0.05 -0.15 -0.04 7.32 6.47 1ajwA6 ARG 117 H 0.13 0.27 0.26 -0.55 8.46 8.57 1ajwA6 ARG 117 HA -0.03 0.47 0.88 -0.75 4.34 4.91 1ajwA6 ARG 117 HB2 -0.03 0.01 -0.23 -0.04 1.90 1.61 1ajwA6 ARG 117 HB3 -0.10 -0.06 -0.42 -0.04 1.80 1.18 1ajwA6 ARG 117 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.56 1ajwA6 ARG 117 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1ajwA6 ARG 117 HD2 0.07 -0.15 0.17 -0.04 3.22 3.26 1ajwA6 ARG 117 HD3 0.04 0.07 -0.36 -0.04 3.22 2.93 1ajwA6 VAL 118 H 0.09 0.31 0.07 -0.55 8.24 8.16 1ajwA6 VAL 118 HA 0.11 0.30 0.84 -0.75 4.13 4.62 1ajwA6 VAL 118 HB 0.31 0.05 -0.02 -0.04 2.12 2.42 1ajwA6 VAL 118 HG13 0.12 -0.06 -0.17 -0.04 0.97 0.82 1ajwA6 VAL 118 HG23 0.34 0.04 -0.31 -0.04 0.95 0.98 1ajwA6 ASN 119 H 0.05 0.45 0.06 -0.55 8.53 8.54 1ajwA6 ASN 119 HA 0.04 0.16 0.82 -0.75 4.76 5.02 1ajwA6 ASN 119 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 1ajwA6 ASN 119 HB3 0.01 -0.07 -0.13 -0.04 2.79 2.56 1ajwA6 ASN 119 HD21 0.01 0.27 0.01 -0.04 7.03 7.27 1ajwA6 ASN 119 HD22 0.01 -0.04 0.13 -0.04 7.74 7.80 1ajwA6 ARG 120 H 0.05 0.05 -0.17 -0.55 8.46 7.84 1ajwA6 ARG 120 HA 0.03 0.22 0.77 -0.75 4.34 4.60 1ajwA6 ARG 120 HB2 0.02 -0.06 -0.19 -0.04 1.90 1.63 1ajwA6 ARG 120 HB3 0.03 -0.11 0.08 -0.04 1.80 1.76 1ajwA6 ARG 120 HG2 0.02 0.16 0.08 -0.04 1.67 1.89 1ajwA6 ARG 120 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 1ajwA6 ARG 120 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.07 1ajwA6 ARG 120 HD3 0.02 0.00 -0.15 -0.04 3.22 3.05 1ajwA6 GLU 121 H 0.04 0.10 0.12 -0.55 8.60 8.32 1ajwA6 GLU 121 HA 0.04 0.22 0.76 -0.75 4.29 4.55 1ajwA6 GLU 121 HB2 0.03 -0.06 -0.10 -0.04 2.09 1.92 1ajwA6 GLU 121 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1ajwA6 GLU 121 HG2 0.03 0.10 0.13 -0.04 2.34 2.55 1ajwA6 GLU 121 HG3 0.02 0.02 -0.23 -0.04 2.34 2.11 1ajwA6 ILE 122 H 0.03 0.16 0.14 -0.55 8.25 8.04 1ajwA6 ILE 122 HA 0.07 0.30 0.73 -0.75 4.18 4.53 1ajwA6 ILE 122 HB 0.02 -0.01 0.22 -0.04 1.89 2.08 1ajwA6 ILE 122 HG12 0.03 0.02 0.00 -0.04 1.49 1.51 1ajwA6 ILE 122 HG13 0.05 -0.02 0.02 -0.04 1.21 1.21 1ajwA6 ILE 122 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 1ajwA6 ILE 122 HD13 0.03 0.02 0.08 -0.04 0.88 0.97 1ajwA6 VAL 123 H 0.08 0.46 0.24 -0.55 8.24 8.47 1ajwA6 VAL 123 HA 0.03 0.12 0.58 -0.75 4.13 4.11 1ajwA6 VAL 123 HB 0.08 0.02 0.21 -0.04 2.12 2.40 1ajwA6 VAL 123 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1ajwA6 VAL 123 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 1ajwA6 SER 124 H -0.01 0.39 0.01 -0.55 8.46 8.31 1ajwA6 SER 124 HA -0.09 -0.06 0.64 -0.75 4.49 4.23 1ajwA6 SER 124 HB2 -0.05 0.03 0.04 -0.04 3.95 3.93 1ajwA6 SER 124 HB3 -0.04 0.02 0.02 -0.04 3.93 3.89 1ajwA6 GLY 125 H -0.09 0.15 0.06 -0.55 8.43 8.01 1ajwA6 GLY 125 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 1ajwA6 GLY 125 HA3 -0.05 0.14 0.92 -0.51 4.01 4.51 1ajwA6 MET 126 H -0.09 0.14 0.17 -0.55 8.47 8.13 1ajwA6 MET 126 HA -0.16 0.11 0.72 -0.75 4.52 4.44 1ajwA6 MET 126 HB2 -0.06 0.10 0.21 -0.04 2.15 2.36 1ajwA6 MET 126 HB3 -0.11 -0.13 0.27 -0.04 2.03 2.02 1ajwA6 MET 126 HG2 -0.58 0.17 0.11 -0.04 2.63 2.29 1ajwA6 MET 126 HG3 -0.37 -0.05 -0.00 -0.04 2.56 2.10 1ajwA6 MET 126 HE3 -0.70 -0.01 -0.15 -0.04 2.10 1.20 1ajwA6 LYS 127 H -0.26 0.84 0.51 -0.55 8.42 8.95 1ajwA6 LYS 127 HA -0.07 0.04 0.94 -0.75 4.32 4.49 1ajwA6 LYS 127 HB2 -0.00 -0.05 -0.18 -0.04 1.87 1.59 1ajwA6 LYS 127 HB3 -0.06 -0.02 -0.34 -0.04 1.79 1.32 1ajwA6 LYS 127 HG2 -0.15 0.04 -0.26 -0.04 1.46 1.05 1ajwA6 LYS 127 HG3 -0.08 -0.05 -0.33 -0.04 1.46 0.96 1ajwA6 LYS 127 HD2 -0.05 -0.09 -0.19 -0.04 1.69 1.32 1ajwA6 LYS 127 HD3 -0.08 -0.00 -0.51 -0.04 1.68 1.05 1ajwA6 LYS 127 HE2 -0.10 0.05 -0.09 -0.04 2.99 2.81 1ajwA6 LYS 127 HE3 -0.05 -0.11 -0.13 -0.04 2.99 2.65 1ajwA6 TYR 128 H 0.21 0.43 0.14 -0.55 8.29 8.52 1ajwA6 TYR 128 HA 0.21 0.08 0.94 -0.75 4.56 5.05 1ajwA6 TYR 128 HB2 0.32 -0.02 -0.08 -0.04 3.06 3.24 1ajwA6 TYR 128 HB3 0.29 0.05 0.21 -0.04 2.98 3.49 1ajwA6 TYR 128 HD2 0.37 -0.06 -0.04 -0.04 7.15 7.37 1ajwA6 TYR 128 HE2 0.29 -0.04 -0.09 -0.04 6.85 6.97 1ajwA6 ILE 129 H -0.17 0.25 0.05 -0.55 8.25 7.83 1ajwA6 ILE 129 HA -0.08 0.19 0.81 -0.75 4.18 4.36 1ajwA6 ILE 129 HB -0.10 -0.16 0.21 -0.04 1.89 1.80 1ajwA6 ILE 129 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.40 1ajwA6 ILE 129 HG13 -0.02 0.03 0.00 -0.04 1.21 1.18 1ajwA6 ILE 129 HG23 0.12 0.03 -0.01 -0.04 0.93 1.03 1ajwA6 ILE 129 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.69 1ajwA6 GLN 130 H -0.14 0.25 0.24 -0.55 8.47 8.27 1ajwA6 GLN 130 HA -0.10 0.14 0.52 -0.75 4.36 4.17 1ajwA6 GLN 130 HB2 -0.18 0.11 -0.46 -0.04 2.15 1.58 1ajwA6 GLN 130 HB3 0.05 -0.06 0.05 -0.04 2.02 2.01 1ajwA6 GLN 130 HG2 0.01 -0.04 -0.25 -0.04 2.40 2.08 1ajwA6 GLN 130 HG3 0.08 -0.02 -0.11 -0.04 2.39 2.30 1ajwA6 GLN 130 HE21 0.52 -0.01 -0.11 -0.04 6.97 7.32 1ajwA6 GLN 130 HE22 0.44 0.02 -0.11 -0.04 7.69 8.01 1ajwA6 HIS 131 H 0.16 0.47 0.25 -0.55 8.41 8.74 1ajwA6 HIS 131 HA 0.02 0.13 1.06 -0.75 4.63 5.08 1ajwA6 HIS 131 HB2 0.16 -0.08 0.28 -0.04 3.26 3.59 1ajwA6 HIS 131 HB3 0.26 0.01 -0.03 -0.04 3.20 3.40 1ajwA6 HIS 131 HD2 -0.09 0.21 -0.07 -0.04 6.97 6.98 1ajwA6 HIS 131 HE1 0.00 0.02 -0.08 -0.04 7.75 7.66 1ajwA6 THR 132 H 0.00 0.84 0.44 -0.55 8.28 9.01 1ajwA6 THR 132 HA 0.02 0.09 0.50 -0.75 4.39 4.25 1ajwA6 THR 132 HB -0.01 -0.16 0.39 -0.04 4.32 4.50 1ajwA6 THR 132 HG23 0.10 0.01 -0.02 -0.04 1.22 1.27 1ajwA6 TYR 133 H 0.17 0.55 0.57 -0.55 8.29 9.03 1ajwA6 TYR 133 HA -0.03 -0.07 0.53 -0.75 4.56 4.24 1ajwA6 TYR 133 HB2 -0.06 0.19 0.10 -0.04 3.06 3.24 1ajwA6 TYR 133 HB3 -0.06 -0.16 -0.09 -0.04 2.98 2.63 1ajwA6 TYR 133 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.97 1ajwA6 TYR 133 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 1ajwA6 ARG 134 H -0.09 0.23 -0.11 -0.55 8.46 7.94 1ajwA6 ARG 134 HA -0.21 0.14 0.99 -0.75 4.34 4.50 1ajwA6 ARG 134 HB2 -0.16 0.08 0.03 -0.04 1.90 1.81 1ajwA6 ARG 134 HB3 -0.15 0.01 0.16 -0.04 1.80 1.78 1ajwA6 ARG 134 HG2 -0.35 0.00 -0.05 -0.04 1.67 1.23 1ajwA6 ARG 134 HG3 -0.77 0.03 0.05 -0.04 1.67 0.94 1ajwA6 ARG 134 HD2 -0.60 0.06 -0.05 -0.04 3.22 2.60 1ajwA6 ARG 134 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.96 1ajwA6 LYS 135 H -0.08 0.20 0.13 -0.55 8.42 8.11 1ajwA6 LYS 135 HA -0.02 0.01 0.29 -0.75 4.32 3.85 1ajwA6 LYS 135 HB2 -0.03 0.02 0.20 -0.04 1.87 2.02 1ajwA6 LYS 135 HB3 -0.05 0.01 0.12 -0.04 1.79 1.82 1ajwA6 LYS 135 HG2 -0.08 0.02 -0.08 -0.04 1.46 1.27 1ajwA6 LYS 135 HG3 -0.13 -0.17 -0.72 -0.04 1.46 0.41 1ajwA6 LYS 135 HD2 -0.07 -0.01 -0.16 -0.04 1.69 1.41 1ajwA6 LYS 135 HD3 -0.05 0.21 -0.28 -0.04 1.68 1.52 1ajwA6 LYS 135 HE2 -0.02 -0.01 0.10 -0.04 2.99 3.02 1ajwA6 LYS 135 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1ajwA6 GLY 136 H 0.07 -0.08 -0.52 -0.55 8.43 7.35 1ajwA6 GLY 136 HA2 0.11 -0.06 0.23 -0.51 4.01 3.78 1ajwA6 GLY 136 HA3 0.03 0.17 0.72 -0.51 4.01 4.42 1ajwA6 VAL 137 H 0.01 -0.12 -0.16 -0.55 8.24 7.43 1ajwA6 VAL 137 HA -0.07 0.13 0.70 -0.75 4.13 4.14 1ajwA6 VAL 137 HB -0.08 0.08 0.17 -0.04 2.12 2.24 1ajwA6 VAL 137 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1ajwA6 VAL 137 HG23 -0.04 0.03 -0.32 -0.04 0.95 0.59 1ajwA6 LYS 138 H -0.31 0.15 0.01 -0.55 8.42 7.71 1ajwA6 LYS 138 HA -0.70 0.04 0.45 -0.75 4.32 3.36 1ajwA6 LYS 138 HB2 -1.43 -0.04 0.06 -0.04 1.87 0.42 1ajwA6 LYS 138 HB3 -0.37 0.04 0.08 -0.04 1.79 1.50 1ajwA6 LYS 138 HG2 -0.30 0.01 -0.30 -0.04 1.46 0.82 1ajwA6 LYS 138 HG3 -0.95 -0.03 -0.20 -0.04 1.46 0.24 1ajwA6 LYS 138 HD2 0.26 -0.02 -0.11 -0.04 1.69 1.77 1ajwA6 LYS 138 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.51 1ajwA6 LYS 138 HE2 -0.07 0.01 -0.24 -0.04 2.99 2.65 1ajwA6 LYS 138 HE3 0.08 -0.00 -0.10 -0.04 2.99 2.92 1ajwA6 ILE 139 H -0.19 0.46 0.38 -0.55 8.25 8.36 1ajwA6 ILE 139 HA -0.09 0.15 0.82 -0.75 4.18 4.31 1ajwA6 ILE 139 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 1ajwA6 ILE 139 HG12 -0.05 0.27 0.27 -0.04 1.49 1.94 1ajwA6 ILE 139 HG13 -0.03 -0.05 0.15 -0.04 1.21 1.24 1ajwA6 ILE 139 HG23 -0.07 0.04 -0.05 -0.04 0.93 0.81 1ajwA6 ILE 139 HD13 0.06 -0.02 0.00 -0.04 0.88 0.89 1ajwA6 ASP 140 H -0.09 0.17 0.21 -0.55 8.40 8.14 1ajwA6 ASP 140 HA -0.06 0.07 0.48 -0.75 4.63 4.36 1ajwA6 ASP 140 HB2 -0.03 0.02 0.05 -0.04 2.71 2.71 1ajwA6 ASP 140 HB3 -0.03 0.25 -0.09 -0.04 2.70 2.79 1ajwA6 LYS 141 H -0.10 0.24 0.22 -0.55 8.42 8.23 1ajwA6 LYS 141 HA -0.15 0.13 1.22 -0.75 4.32 4.77 1ajwA6 LYS 141 HB2 -1.11 0.08 0.00 -0.04 1.87 0.80 1ajwA6 LYS 141 HB3 -0.47 -0.12 -0.03 -0.04 1.79 1.13 1ajwA6 LYS 141 HG2 -0.19 0.02 0.11 -0.04 1.46 1.36 1ajwA6 LYS 141 HG3 -0.36 0.01 -0.06 -0.04 1.46 1.01 1ajwA6 LYS 141 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.51 1ajwA6 LYS 141 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.56 1ajwA6 LYS 141 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1ajwA6 LYS 141 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1ajwA6 THR 142 H -0.08 0.71 0.44 -0.55 8.28 8.80 1ajwA6 THR 142 HA -0.03 0.15 0.93 -0.75 4.39 4.69 1ajwA6 THR 142 HB 0.33 0.00 -0.02 -0.04 4.32 4.59 1ajwA6 THR 142 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1ajwA6 ASP 143 H -0.04 0.20 0.20 -0.55 8.40 8.21 1ajwA6 ASP 143 HA 0.14 0.34 1.07 -0.75 4.63 5.42 1ajwA6 ASP 143 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.58 1ajwA6 ASP 143 HB3 -0.02 -0.01 -0.12 -0.04 2.70 2.51 1ajwA6 TYR 144 H 0.42 0.84 0.32 -0.55 8.29 9.32 1ajwA6 TYR 144 HA 0.17 0.17 0.97 -0.75 4.56 5.11 1ajwA6 TYR 144 HB2 0.51 -0.01 0.17 -0.04 3.06 3.70 1ajwA6 TYR 144 HB3 0.42 0.05 0.01 -0.04 2.98 3.42 1ajwA6 TYR 144 HD2 0.24 -0.01 -0.23 -0.04 7.15 7.10 1ajwA6 TYR 144 HE2 0.11 -0.00 -0.11 -0.04 6.85 6.81 1ajwA6 MET 145 H 0.09 0.18 0.11 -0.55 8.47 8.30 1ajwA6 MET 145 HA -0.01 -0.00 0.56 -0.75 4.52 4.31 1ajwA6 MET 145 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 1ajwA6 MET 145 HB3 0.05 0.05 0.00 -0.04 2.03 2.09 1ajwA6 MET 145 HG2 -0.03 0.02 -0.07 -0.04 2.63 2.50 1ajwA6 MET 145 HG3 -0.03 -0.01 -0.08 -0.04 2.56 2.40 1ajwA6 MET 145 HE3 -0.03 -0.02 -0.08 -0.04 2.10 1.92 1ajwA6 VAL 146 H -0.15 0.83 0.44 -0.55 8.24 8.81 1ajwA6 VAL 146 HA -1.19 0.12 0.72 -0.75 4.13 3.03 1ajwA6 VAL 146 HB -0.20 -0.07 0.10 -0.04 2.12 1.91 1ajwA6 VAL 146 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1ajwA6 VAL 146 HG23 -0.42 -0.01 -0.24 -0.04 0.95 0.24 1ajwA6 GLY 147 H -0.06 0.19 0.29 -0.55 8.43 8.31 1ajwA6 GLY 147 HA2 -0.12 -0.00 0.33 -0.51 4.01 3.70 1ajwA6 GLY 147 HA3 -0.18 0.22 0.62 -0.51 4.01 4.16 1ajwA6 SER 148 H -0.36 0.17 0.19 -0.55 8.46 7.91 1ajwA6 SER 148 HA -0.25 0.19 0.81 -0.75 4.49 4.49 1ajwA6 SER 148 HB2 -0.14 0.02 -0.01 -0.04 3.95 3.78 1ajwA6 SER 148 HB3 -0.16 -0.05 0.13 -0.04 3.93 3.81 1ajwA6 TYR 149 H -0.05 0.22 -0.00 -0.55 8.29 7.90 1ajwA6 TYR 149 HA -0.08 0.15 0.69 -0.75 4.56 4.56 1ajwA6 TYR 149 HB2 -0.04 -0.06 -0.02 -0.04 3.06 2.90 1ajwA6 TYR 149 HB3 -0.22 0.08 -0.03 -0.04 2.98 2.77 1ajwA6 TYR 149 HD2 -0.51 -0.03 -0.05 -0.04 7.15 6.53 1ajwA6 TYR 149 HE2 -0.13 -0.05 -0.10 -0.04 6.85 6.53 1ajwA6 GLY 150 H 0.25 0.18 0.10 -0.55 8.43 8.41 1ajwA6 GLY 150 HA2 0.11 0.12 0.71 -0.51 4.01 4.44 1ajwA6 GLY 150 HA3 0.12 0.06 0.21 -0.51 4.01 3.89 1ajwA6 PRO 151 HA 0.11 0.30 0.33 -0.51 4.44 4.67 1ajwA6 PRO 151 HB2 0.05 0.11 0.00 -0.04 2.28 2.40 1ajwA6 PRO 151 HB3 0.06 -0.29 -0.29 -0.04 2.02 1.46 1ajwA6 PRO 151 HG2 0.05 0.08 -0.06 -0.04 2.03 2.05 1ajwA6 PRO 151 HG3 0.05 0.03 -0.29 -0.04 2.03 1.77 1ajwA6 PRO 151 HD2 0.07 0.10 -0.02 -0.04 3.68 3.79 1ajwA6 PRO 151 HD3 0.08 0.08 -0.51 -0.04 3.65 3.25 1ajwA6 ARG 152 H 0.12 0.56 0.06 -0.55 8.46 8.65 1ajwA6 ARG 152 HA 0.03 0.08 0.44 -0.75 4.34 4.13 1ajwA6 ARG 152 HB2 0.05 0.06 -0.63 -0.04 1.90 1.35 1ajwA6 ARG 152 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.73 1ajwA6 ARG 152 HG2 0.02 -0.02 0.14 -0.04 1.67 1.76 1ajwA6 ARG 152 HG3 0.02 0.06 0.09 -0.04 1.67 1.80 1ajwA6 ARG 152 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ajwA6 ARG 152 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1ajwA6 ALA 153 H 0.01 0.12 0.26 -0.55 8.40 8.24 1ajwA6 ALA 153 HA -0.05 0.17 0.74 -0.75 4.34 4.45 1ajwA6 ALA 153 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1ajwA6 GLU 154 H -0.10 -0.03 0.12 -0.55 8.60 8.05 1ajwA6 GLU 154 HA -0.12 -0.01 0.31 -0.75 4.29 3.72 1ajwA6 GLU 154 HB2 -0.12 -0.04 -0.34 -0.04 2.09 1.55 1ajwA6 GLU 154 HB3 -0.20 0.23 0.18 -0.04 1.99 2.16 1ajwA6 GLU 154 HG2 -0.11 -0.05 0.12 -0.04 2.34 2.26 1ajwA6 GLU 154 HG3 -0.08 0.02 0.02 -0.04 2.34 2.26 1ajwA6 GLU 155 H -0.20 0.05 0.16 -0.55 8.60 8.06 1ajwA6 GLU 155 HA -0.25 0.03 0.07 -0.75 4.29 3.38 1ajwA6 GLU 155 HB2 -0.20 -0.02 -0.01 -0.04 2.09 1.83 1ajwA6 GLU 155 HB3 -0.14 -0.05 0.02 -0.04 1.99 1.78 1ajwA6 GLU 155 HG2 -0.14 -0.04 0.07 -0.04 2.34 2.18 1ajwA6 GLU 155 HG3 -0.21 0.07 -0.01 -0.04 2.34 2.15 1ajwA6 TYR 156 H -0.53 0.16 0.36 -0.55 8.29 7.73 1ajwA6 TYR 156 HA -0.29 0.24 0.85 -0.75 4.56 4.60 1ajwA6 TYR 156 HB2 -2.18 -0.03 0.14 -0.04 3.06 0.95 1ajwA6 TYR 156 HB3 -0.74 -0.06 0.06 -0.04 2.98 2.20 1ajwA6 TYR 156 HD2 -0.19 0.05 0.02 -0.04 7.15 6.98 1ajwA6 TYR 156 HE2 0.13 -0.07 -0.03 -0.04 6.85 6.84 1ajwA6 GLU 157 H 0.00 0.17 0.06 -0.55 8.60 8.29 1ajwA6 GLU 157 HA -0.06 0.24 0.94 -0.75 4.29 4.65 1ajwA6 GLU 157 HB2 0.00 -0.05 0.10 -0.04 2.09 2.11 1ajwA6 GLU 157 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1ajwA6 GLU 157 HG2 -0.05 0.00 -0.06 -0.04 2.34 2.19 1ajwA6 GLU 157 HG3 -0.10 0.13 -0.41 -0.04 2.34 1.92 1ajwA6 PHE 158 H 0.20 0.67 0.20 -0.55 8.34 8.85 1ajwA6 PHE 158 HA 0.15 0.11 0.55 -0.75 4.62 4.68 1ajwA6 PHE 158 HB2 0.44 -0.03 0.02 -0.04 3.15 3.54 1ajwA6 PHE 158 HB3 0.20 -0.16 0.10 -0.04 3.06 3.16 1ajwA6 PHE 158 HD2 0.18 -0.03 -0.01 -0.04 7.28 7.38 1ajwA6 PHE 158 HE2 0.19 0.04 0.01 -0.04 7.38 7.58 1ajwA6 PHE 158 HZ 0.20 0.11 0.01 -0.04 7.32 7.60 1ajwA6 LEU 159 H -1.42 0.17 0.09 -0.55 8.37 6.66 1ajwA6 LEU 159 HA -0.22 0.23 0.87 -0.75 4.35 4.48 1ajwA6 LEU 159 HB2 -0.11 0.05 -0.37 -0.04 1.64 1.17 1ajwA6 LEU 159 HB3 -0.19 -0.04 0.14 -0.04 1.64 1.51 1ajwA6 LEU 159 HG -0.05 -0.06 -0.06 -0.04 1.64 1.42 1ajwA6 LEU 159 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.58 1ajwA6 LEU 159 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.74 1ajwA6 THR 160 H -0.22 0.60 0.30 -0.55 8.28 8.41 1ajwA6 THR 160 HA -0.08 0.09 0.57 -0.75 4.39 4.21 1ajwA6 THR 160 HB 0.12 0.09 0.11 -0.04 4.32 4.60 1ajwA6 THR 160 HG23 0.16 -0.04 -0.01 -0.04 1.22 1.29 1ajwA6 PRO 161 HA 0.00 0.06 0.40 -0.51 4.44 4.39 1ajwA6 PRO 161 HB2 0.03 0.10 -0.06 -0.04 2.28 2.30 1ajwA6 PRO 161 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1ajwA6 PRO 161 HG2 0.15 0.04 0.02 -0.04 2.03 2.19 1ajwA6 PRO 161 HG3 0.09 0.03 0.08 -0.04 2.03 2.18 1ajwA6 PRO 161 HD2 0.30 0.05 0.23 -0.04 3.68 4.22 1ajwA6 PRO 161 HD3 0.10 0.16 0.24 -0.04 3.65 4.12 1ajwA6 MET 162 H -0.00 0.07 0.08 -0.55 8.47 8.07 1ajwA6 MET 162 HA -0.05 0.03 -0.34 -0.75 4.52 3.41 1ajwA6 MET 162 HB2 -0.01 0.10 -0.31 -0.04 2.15 1.89 1ajwA6 MET 162 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 1ajwA6 MET 162 HG2 -0.01 -0.10 0.11 -0.04 2.63 2.59 1ajwA6 MET 162 HG3 -0.02 0.00 -0.00 -0.04 2.56 2.50 1ajwA6 MET 162 HE3 0.01 -0.01 0.00 -0.04 2.10 2.07 1ajwA6 GLU 163 H -0.35 0.81 0.27 -0.55 8.60 8.78 1ajwA6 GLU 163 HA -0.12 0.06 0.69 -0.75 4.29 4.17 1ajwA6 GLU 163 HB2 -0.10 0.03 0.06 -0.04 2.09 2.04 1ajwA6 GLU 163 HB3 -0.62 0.03 0.07 -0.04 1.99 1.43 1ajwA6 GLU 163 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 1ajwA6 GLU 163 HG3 -0.12 0.14 0.04 -0.04 2.34 2.36 1ajwA6 GLU 164 H -0.11 0.10 0.15 -0.55 8.60 8.19 1ajwA6 GLU 164 HA -0.07 0.32 0.69 -0.75 4.29 4.48 1ajwA6 GLU 164 HB2 -0.05 -0.09 0.03 -0.04 2.09 1.95 1ajwA6 GLU 164 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.93 1ajwA6 GLU 164 HG2 -0.02 0.20 -0.02 -0.04 2.34 2.46 1ajwA6 GLU 164 HG3 -0.02 -0.08 -0.20 -0.04 2.34 1.99 1ajwA6 ALA 165 H 0.08 0.12 0.02 -0.55 8.40 8.08 1ajwA6 ALA 165 HA 0.09 0.08 0.68 -0.75 4.34 4.43 1ajwA6 ALA 165 HB3 0.05 0.10 0.16 -0.04 1.41 1.69 1ajwA6 PRO 166 HA -0.05 0.02 0.33 -0.51 4.44 4.23 1ajwA6 PRO 166 HB2 -0.09 -0.12 0.19 -0.04 2.28 2.22 1ajwA6 PRO 166 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.01 1ajwA6 PRO 166 HG2 -0.39 0.20 0.03 -0.04 2.03 1.83 1ajwA6 PRO 166 HG3 -0.66 0.00 0.09 -0.04 2.03 1.42 1ajwA6 PRO 166 HD2 -0.22 0.13 0.21 -0.04 3.68 3.76 1ajwA6 PRO 166 HD3 -0.16 0.06 0.18 -0.04 3.65 3.69 1ajwA6 LYS 167 H -0.04 0.05 0.05 -0.55 8.42 7.92 1ajwA6 LYS 167 HA -0.05 0.12 0.62 -0.75 4.32 4.25 1ajwA6 LYS 167 HB2 -0.01 0.07 0.05 -0.04 1.87 1.93 1ajwA6 LYS 167 HB3 -0.02 -0.20 0.17 -0.04 1.79 1.69 1ajwA6 LYS 167 HG2 -0.03 -0.01 -0.28 -0.04 1.46 1.11 1ajwA6 LYS 167 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1ajwA6 LYS 167 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1ajwA6 LYS 167 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1ajwA6 LYS 167 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1ajwA6 LYS 167 HE3 -0.02 0.07 -0.15 -0.04 2.99 2.85 1ajwA6 GLY 168 H -0.03 0.04 0.13 -0.55 8.43 8.02 1ajwA6 GLY 168 HA2 -0.04 0.28 0.70 -0.51 4.01 4.44 1ajwA6 GLY 168 HA3 -0.03 -0.02 0.35 -0.51 4.01 3.80 1ajwA6 MET 169 H -0.01 0.03 0.14 -0.55 8.47 8.08 1ajwA6 MET 169 HA 0.01 0.07 0.38 -0.75 4.52 4.23 1ajwA6 MET 169 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 1ajwA6 MET 169 HB3 0.01 0.07 -0.00 -0.04 2.03 2.06 1ajwA6 MET 169 HG2 0.01 0.04 0.06 -0.04 2.63 2.69 1ajwA6 MET 169 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1ajwA6 MET 169 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1ajwA6 LEU 170 H 0.02 0.14 0.13 -0.55 8.37 8.11 1ajwA6 LEU 170 HA 0.02 0.04 0.41 -0.75 4.35 4.06 1ajwA6 LEU 170 HB2 0.01 -0.11 -0.42 -0.04 1.64 1.08 1ajwA6 LEU 170 HB3 0.02 0.06 0.21 -0.04 1.64 1.89 1ajwA6 LEU 170 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 1ajwA6 LEU 170 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1ajwA6 LEU 170 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1ajwA6 ALA 171 H 0.03 0.70 -0.06 -0.55 8.40 8.52 1ajwA6 ALA 171 HA 0.20 0.04 0.36 -0.75 4.34 4.18 1ajwA6 ALA 171 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1ajwA6 ARG 172 H 0.06 -0.08 -0.80 -0.55 8.46 7.08 1ajwA6 ARG 172 HA 0.06 0.02 0.37 -0.75 4.34 4.03 1ajwA6 ARG 172 HB2 0.03 -0.09 0.02 -0.04 1.90 1.83 1ajwA6 ARG 172 HB3 0.04 -0.08 -0.12 -0.04 1.80 1.61 1ajwA6 ARG 172 HG2 0.02 0.02 -0.10 -0.04 1.67 1.58 1ajwA6 ARG 172 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 1ajwA6 ARG 172 HD2 0.00 -0.22 -0.50 -0.04 3.22 2.46 1ajwA6 ARG 172 HD3 0.02 -0.06 -0.17 -0.04 3.22 2.97 1ajwA6 GLY 173 H 0.11 0.28 0.27 -0.55 8.43 8.54 1ajwA6 GLY 173 HA2 0.07 -0.06 0.32 -0.51 4.01 3.83 1ajwA6 GLY 173 HA3 0.08 0.24 0.84 -0.51 4.01 4.66 1ajwA6 SER 174 H 0.04 0.11 0.14 -0.55 8.46 8.21 1ajwA6 SER 174 HA 0.16 0.16 0.42 -0.75 4.49 4.48 1ajwA6 SER 174 HB2 0.07 -0.03 -0.12 -0.04 3.95 3.82 1ajwA6 SER 174 HB3 0.07 -0.00 -0.04 -0.04 3.93 3.92 1ajwA6 TYR 175 H 0.26 0.37 0.19 -0.55 8.29 8.56 1ajwA6 TYR 175 HA -0.03 0.16 0.92 -0.75 4.56 4.85 1ajwA6 TYR 175 HB2 -0.08 0.01 0.33 -0.04 3.06 3.27 1ajwA6 TYR 175 HB3 -0.09 0.02 0.06 -0.04 2.98 2.93 1ajwA6 TYR 175 HD2 -0.03 0.00 -0.21 -0.04 7.15 6.88 1ajwA6 TYR 175 HE2 -0.02 0.04 -0.17 -0.04 6.85 6.66 1ajwA6 ASN 176 H -0.04 0.10 0.19 -0.55 8.53 8.24 1ajwA6 ASN 176 HA -0.05 0.01 0.34 -0.75 4.76 4.30 1ajwA6 ASN 176 HB2 -0.00 -0.07 0.07 -0.04 2.88 2.84 1ajwA6 ASN 176 HB3 0.04 -0.08 0.02 -0.04 2.79 2.73 1ajwA6 ASN 176 HD21 -0.09 0.00 -0.42 -0.04 7.03 6.48 1ajwA6 ASN 176 HD22 -0.05 0.00 -0.19 -0.04 7.74 7.47 1ajwA6 ILE 177 H -0.33 0.72 0.43 -0.55 8.25 8.53 1ajwA6 ILE 177 HA -0.10 0.25 1.13 -0.75 4.18 4.71 1ajwA6 ILE 177 HB -1.30 -0.00 0.21 -0.04 1.89 0.75 1ajwA6 ILE 177 HG12 -0.22 -0.03 -0.19 -0.04 1.49 1.02 1ajwA6 ILE 177 HG13 -0.49 0.28 0.05 -0.04 1.21 1.01 1ajwA6 ILE 177 HG23 -0.21 -0.04 -0.20 -0.04 0.93 0.45 1ajwA6 ILE 177 HD13 -0.71 -0.02 -0.06 -0.04 0.88 0.05 1ajwA6 LYS 178 H 0.03 0.59 0.38 -0.55 8.42 8.86 1ajwA6 LYS 178 HA -0.21 0.27 0.96 -0.75 4.32 4.58 1ajwA6 LYS 178 HB2 -0.17 0.01 0.15 -0.04 1.87 1.82 1ajwA6 LYS 178 HB3 -0.19 -0.08 0.19 -0.04 1.79 1.67 1ajwA6 LYS 178 HG2 -0.25 0.19 0.04 -0.04 1.46 1.40 1ajwA6 LYS 178 HG3 -0.36 -0.02 -0.03 -0.04 1.46 1.01 1ajwA6 LYS 178 HD2 -0.45 -0.04 -0.08 -0.04 1.69 1.07 1ajwA6 LYS 178 HD3 -0.28 0.03 -0.08 -0.04 1.68 1.30 1ajwA6 LYS 178 HE2 -0.87 -0.03 -0.04 -0.04 2.99 2.02 1ajwA6 LYS 178 HE3 -0.37 -0.01 -0.05 -0.04 2.99 2.52 1ajwA6 SER 179 H -0.50 0.33 0.19 -0.55 8.46 7.93 1ajwA6 SER 179 HA -0.36 0.26 0.67 -0.75 4.49 4.30 1ajwA6 SER 179 HB2 -2.15 -0.13 0.08 -0.04 3.95 1.71 1ajwA6 SER 179 HB3 -0.57 0.10 0.08 -0.04 3.93 3.50 1ajwA6 ARG 180 H -0.31 0.24 -0.00 -0.55 8.46 7.83 1ajwA6 ARG 180 HA -0.08 0.18 0.98 -0.75 4.34 4.67 1ajwA6 ARG 180 HB2 -0.09 -0.01 -0.17 -0.04 1.90 1.59 1ajwA6 ARG 180 HB3 -0.04 -0.04 0.15 -0.04 1.80 1.83 1ajwA6 ARG 180 HG2 -0.02 0.07 -0.10 -0.04 1.67 1.58 1ajwA6 ARG 180 HG3 -0.08 0.02 -0.10 -0.04 1.67 1.47 1ajwA6 ARG 180 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1ajwA6 ARG 180 HD3 -0.04 0.00 -0.10 -0.04 3.22 3.04 1ajwA6 PHE 181 H 0.35 0.33 0.29 -0.55 8.34 8.76 1ajwA6 PHE 181 HA 0.19 0.06 0.65 -0.75 4.62 4.76 1ajwA6 PHE 181 HB2 0.60 -0.01 0.19 -0.04 3.15 3.88 1ajwA6 PHE 181 HB3 0.30 -0.13 0.23 -0.04 3.06 3.42 1ajwA6 PHE 181 HD2 0.33 -0.05 -0.00 -0.04 7.28 7.52 1ajwA6 PHE 181 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.08 1ajwA6 PHE 181 HZ -0.85 -0.02 -0.17 -0.04 7.32 6.24 1ajwA6 THR 182 H -0.39 0.53 0.45 -0.55 8.28 8.32 1ajwA6 THR 182 HA -0.81 -0.12 0.55 -0.75 4.39 3.26 1ajwA6 THR 182 HB -0.17 0.09 -0.10 -0.04 4.32 4.11 1ajwA6 THR 182 HG23 -0.13 0.09 -0.15 -0.04 1.22 1.00 1ajwA6 ASP 183 H -0.46 0.20 0.16 -0.55 8.40 7.75 1ajwA6 ASP 183 HA -0.16 0.17 1.04 -0.75 4.63 4.92 1ajwA6 ASP 183 HB2 -0.06 -0.03 0.04 -0.04 2.71 2.63 1ajwA6 ASP 183 HB3 0.03 0.01 -0.11 -0.04 2.70 2.59 1ajwA6 ASP 184 H -0.07 0.21 0.21 -0.55 8.40 8.21 1ajwA6 ASP 184 HA -0.06 0.06 0.39 -0.75 4.63 4.27 1ajwA6 ASP 184 HB2 -0.05 -0.02 0.27 -0.04 2.71 2.87 1ajwA6 ASP 184 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1ajwA6 ASP 185 H -0.06 -0.07 -0.02 -0.55 8.40 7.70 1ajwA6 ASP 185 HA -0.06 0.16 0.35 -0.75 4.63 4.32 1ajwA6 ASP 185 HB2 -0.04 -0.09 -0.33 -0.04 2.71 2.22 1ajwA6 ASP 185 HB3 -0.03 0.00 0.12 -0.04 2.70 2.74 1ajwA6 ARG 186 H -0.07 -0.06 0.05 -0.55 8.46 7.83 1ajwA6 ARG 186 HA -0.02 0.17 0.57 -0.75 4.34 4.30 1ajwA6 ARG 186 HB2 -0.03 -0.13 0.13 -0.04 1.90 1.83 1ajwA6 ARG 186 HB3 0.01 0.04 -0.06 -0.04 1.80 1.74 1ajwA6 ARG 186 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 1ajwA6 ARG 186 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1ajwA6 ARG 186 HD2 -0.00 0.06 0.14 -0.04 3.22 3.37 1ajwA6 ARG 186 HD3 0.00 0.02 0.03 -0.04 3.22 3.22 1ajwA6 THR 187 H -0.11 0.04 0.00 -0.55 8.28 7.66 1ajwA6 THR 187 HA -0.04 0.14 0.29 -0.75 4.39 4.03 1ajwA6 THR 187 HB 0.01 0.29 -0.10 -0.04 4.32 4.48 1ajwA6 THR 187 HG23 0.06 -0.04 -0.29 -0.04 1.22 0.90 1ajwA6 ASP 188 H -0.02 0.23 0.09 -0.55 8.40 8.14 1ajwA6 ASP 188 HA -0.15 0.13 0.91 -0.75 4.63 4.76 1ajwA6 ASP 188 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.76 1ajwA6 ASP 188 HB3 0.00 0.05 -0.08 -0.04 2.70 2.63 1ajwA6 HIS 189 H -0.21 0.21 0.26 -0.55 8.41 8.12 1ajwA6 HIS 189 HA 0.06 0.03 0.53 -0.75 4.63 4.50 1ajwA6 HIS 189 HB2 0.12 0.14 -0.08 -0.04 3.26 3.40 1ajwA6 HIS 189 HB3 0.21 0.11 0.01 -0.04 3.20 3.49 1ajwA6 HIS 189 HD2 -0.48 0.07 -0.18 -0.04 6.97 6.34 1ajwA6 HIS 189 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.52 1ajwA6 LEU 190 H 0.34 0.52 0.25 -0.55 8.37 8.93 1ajwA6 LEU 190 HA 0.17 0.12 0.53 -0.75 4.35 4.42 1ajwA6 LEU 190 HB2 0.22 0.08 -0.41 -0.04 1.64 1.49 1ajwA6 LEU 190 HB3 0.30 -0.10 -0.03 -0.04 1.64 1.77 1ajwA6 LEU 190 HG 0.17 -0.08 0.14 -0.04 1.64 1.83 1ajwA6 LEU 190 HD13 0.08 0.04 0.15 -0.04 0.93 1.15 1ajwA6 LEU 190 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1ajwA6 SER 191 H 0.22 0.26 0.21 -0.55 8.46 8.60 1ajwA6 SER 191 HA 0.20 0.01 0.78 -0.75 4.49 4.73 1ajwA6 SER 191 HB2 -0.10 0.27 0.23 -0.04 3.95 4.31 1ajwA6 SER 191 HB3 0.04 -0.05 -0.22 -0.04 3.93 3.67 1ajwA6 TRP 192 H -0.48 0.26 0.24 -0.55 7.97 7.44 1ajwA6 TRP 192 HA -0.02 0.18 0.82 -0.75 4.62 4.85 1ajwA6 TRP 192 HB2 -0.23 -0.04 0.19 -0.04 3.23 3.12 1ajwA6 TRP 192 HB3 -0.19 0.01 -0.14 -0.04 3.23 2.86 1ajwA6 TRP 192 HD1 0.37 0.03 -0.17 -0.04 7.22 7.42 1ajwA6 TRP 192 HE1 -0.40 0.04 -0.11 -0.04 10.20 9.68 1ajwA6 TRP 192 HE3 0.00 -0.14 -0.21 -0.04 7.59 7.20 1ajwA6 TRP 192 HZ2 0.15 0.04 -0.07 -0.04 7.44 7.51 1ajwA6 TRP 192 HZ3 0.12 -0.02 -0.07 -0.04 7.13 7.12 1ajwA6 TRP 192 HH2 0.30 -0.00 -0.04 -0.04 7.19 7.40 1ajwA6 GLU 193 H 0.51 0.20 0.16 -0.55 8.60 8.91 1ajwA6 GLU 193 HA 0.05 0.28 0.88 -0.75 4.29 4.74 1ajwA6 GLU 193 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.02 1ajwA6 GLU 193 HB3 -0.02 0.07 -0.24 -0.04 1.99 1.76 1ajwA6 GLU 193 HG2 0.07 0.01 -0.08 -0.04 2.34 2.30 1ajwA6 GLU 193 HG3 0.24 -0.08 0.14 -0.04 2.34 2.59 1ajwA6 TRP 194 H 0.05 0.47 0.35 -0.55 7.97 8.30 1ajwA6 TRP 194 HA 0.20 0.32 0.90 -0.75 4.62 5.28 1ajwA6 TRP 194 HB2 0.02 0.08 0.05 -0.04 3.23 3.34 1ajwA6 TRP 194 HB3 0.47 0.00 -0.09 -0.04 3.23 3.58 1ajwA6 TRP 194 HD1 0.22 -0.15 -0.07 -0.04 7.22 7.17 1ajwA6 TRP 194 HE1 0.10 -0.05 -0.07 -0.04 10.20 10.14 1ajwA6 TRP 194 HE3 -0.42 0.08 -0.18 -0.04 7.59 7.03 1ajwA6 TRP 194 HZ2 0.20 -0.02 -0.10 -0.04 7.44 7.48 1ajwA6 TRP 194 HZ3 -0.25 0.02 -0.11 -0.04 7.13 6.75 1ajwA6 TRP 194 HH2 0.02 0.02 -0.11 -0.04 7.19 7.08 1ajwA6 ASN 195 H 0.24 0.37 0.28 -0.55 8.53 8.87 1ajwA6 ASN 195 HA -0.06 0.30 0.59 -0.75 4.76 4.84 1ajwA6 ASN 195 HB2 0.13 0.11 0.05 -0.04 2.88 3.13 1ajwA6 ASN 195 HB3 0.09 -0.11 -0.22 -0.04 2.79 2.51 1ajwA6 ASN 195 HD21 0.04 -0.00 -0.13 -0.04 7.03 6.89 1ajwA6 ASN 195 HD22 0.10 -0.01 -0.22 -0.04 7.74 7.57 1ajwA6 LEU 196 H 0.05 0.31 0.19 -0.55 8.37 8.37 1ajwA6 LEU 196 HA 0.16 0.19 0.94 -0.75 4.35 4.89 1ajwA6 LEU 196 HB2 -0.07 0.11 0.26 -0.04 1.64 1.89 1ajwA6 LEU 196 HB3 -0.08 0.05 0.12 -0.04 1.64 1.68 1ajwA6 LEU 196 HG -0.17 -0.00 -0.03 -0.04 1.64 1.40 1ajwA6 LEU 196 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1ajwA6 LEU 196 HD23 -0.42 0.00 -0.21 -0.04 0.89 0.22 1ajwA6 THR 197 H 0.16 0.20 -0.04 -0.55 8.28 8.05 1ajwA6 THR 197 HA 0.12 0.13 0.44 -0.75 4.39 4.32 1ajwA6 THR 197 HB 0.10 -0.05 -0.09 -0.04 4.32 4.24 1ajwA6 THR 197 HG23 0.07 0.01 -0.18 -0.04 1.22 1.07 1ajwA6 ILE 198 H 0.09 0.80 0.43 -0.55 8.25 9.01 1ajwA6 ILE 198 HA -0.08 0.24 0.54 -0.75 4.18 4.13 1ajwA6 ILE 198 HB 0.01 -0.13 0.27 -0.04 1.89 2.00 1ajwA6 ILE 198 HG12 -0.21 0.13 0.11 -0.04 1.49 1.48 1ajwA6 ILE 198 HG13 -0.53 0.07 0.04 -0.04 1.21 0.74 1ajwA6 ILE 198 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.67 1ajwA6 ILE 198 HD13 -0.23 -0.02 -0.18 -0.04 0.88 0.40 1ajwA6 LYS 199 H -0.07 0.43 0.26 -0.55 8.42 8.48 1ajwA6 LYS 199 HA 0.01 0.18 0.72 -0.75 4.32 4.47 1ajwA6 LYS 199 HB2 0.04 0.12 -0.26 -0.04 1.87 1.74 1ajwA6 LYS 199 HB3 0.04 -0.20 -0.04 -0.04 1.79 1.55 1ajwA6 LYS 199 HG2 0.03 -0.16 0.11 -0.04 1.46 1.40 1ajwA6 LYS 199 HG3 0.04 0.15 0.02 -0.04 1.46 1.62 1ajwA6 LYS 199 HD2 0.05 0.05 -0.04 -0.04 1.69 1.71 1ajwA6 LYS 199 HD3 0.07 0.03 -0.09 -0.04 1.68 1.65 1ajwA6 LYS 199 HE2 0.07 0.11 -0.05 -0.04 2.99 3.08 1ajwA6 LYS 199 HE3 0.06 -0.32 -0.02 -0.04 2.99 2.67 1ajwA6 LYS 200 H 0.02 0.11 0.12 -0.55 8.42 8.12 1ajwA6 LYS 200 HA -0.02 0.16 0.88 -0.75 4.32 4.58 1ajwA6 LYS 200 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 1ajwA6 LYS 200 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1ajwA6 LYS 200 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1ajwA6 LYS 200 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 1ajwA6 LYS 200 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1ajwA6 LYS 200 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1ajwA6 LYS 200 HE2 -0.02 -0.00 0.13 -0.04 2.99 3.06 1ajwA6 LYS 200 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1ajwA6 GLU 201 H 0.06 0.05 -0.01 -0.55 8.60 8.15 1ajwA6 GLU 201 HA 0.13 0.14 0.64 -0.75 4.29 4.45 1ajwA6 GLU 201 HB2 0.06 -0.04 -0.09 -0.04 2.09 1.98 1ajwA6 GLU 201 HB3 0.10 -0.02 0.05 -0.04 1.99 2.08 1ajwA6 GLU 201 HG2 0.09 0.02 -0.03 -0.04 2.34 2.38 1ajwA6 GLU 201 HG3 0.06 0.29 0.12 -0.04 2.34 2.77 1ajwA6 TRP 202 H 0.36 0.17 -0.06 -0.55 7.97 7.89 1ajwA6 TRP 202 HA -0.01 0.12 0.43 -0.75 4.62 4.40 1ajwA6 TRP 202 HB2 -0.02 0.09 0.00 -0.04 3.23 3.27 1ajwA6 TRP 202 HB3 -0.01 -0.06 -0.17 -0.04 3.23 2.95 1ajwA6 TRP 202 HD1 0.00 -0.23 -0.06 -0.04 7.22 6.89 1ajwA6 TRP 202 HE1 0.01 0.04 -0.17 -0.04 10.20 10.04 1ajwA6 TRP 202 HE3 -0.02 0.17 -0.13 -0.04 7.59 7.57 1ajwA6 TRP 202 HZ2 0.04 -0.12 -0.19 -0.04 7.44 7.12 1ajwA6 TRP 202 HZ3 -0.00 0.16 -0.02 -0.04 7.13 7.23 1ajwA6 TRP 202 HH2 0.05 -0.00 -0.12 -0.04 7.19 7.08 1ajwA6 LYS 203 H 0.38 -0.06 -0.62 -0.55 8.42 7.56 1ajwA6 LYS 203 HA -0.14 0.26 0.76 -0.75 4.32 4.45 1ajwA6 LYS 203 HB2 -0.08 0.04 0.15 -0.04 1.87 1.94 1ajwA6 LYS 203 HB3 -0.39 0.17 -0.05 -0.04 1.79 1.48 1ajwA6 LYS 203 HG2 0.51 -0.15 -0.05 -0.04 1.46 1.73 1ajwA6 LYS 203 HG3 0.18 -0.03 -0.16 -0.04 1.46 1.41 1ajwA6 LYS 203 HD2 0.05 0.07 0.08 -0.04 1.69 1.85 1ajwA6 LYS 203 HD3 0.20 -0.06 0.04 -0.04 1.68 1.83 1ajwA6 LYS 203 HE2 0.14 -0.04 -0.01 -0.04 2.99 3.03 1ajwA6 LYS 203 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.00 1ajwA6 ASP 204 H 0.05 0.16 -0.31 -0.55 8.40 7.76 1ajwA6 ASP 204 HA 0.03 0.21 0.56 -0.75 4.63 4.67 1ajwA6 ASP 204 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1ajwA6 ASP 204 HB3 0.06 -0.06 -0.03 -0.04 2.70 2.63