============================================================================= 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 0.589 -0.291 8.999 -99.200 -91.000 PHE 43 1.000 -6.197 4.737 5.305 -99.200 -91.000 TYR 51 0.840 -9.995 2.509 -4.138 -99.200 -91.000 PHE 57 1.000 9.175 2.741 -4.482 -99.200 -91.000 TYR 69 0.840 1.014 -1.917 -3.442 -99.200 -91.000 HIS 72 0.900 -2.540 -11.429 -1.113 -99.200 -91.000 TYR 74 0.840 -5.968 -12.723 3.339 -99.200 -91.000 TYR 85 0.840 -2.459 -3.063 -9.549 -99.200 -91.000 TYR 90 0.840 11.622 2.822 -9.214 -99.200 -91.000 TYR 97 0.840 13.475 5.962 -8.042 -99.200 -91.000 PHE 99 1.000 2.733 1.201 -9.447 -99.200 -91.000 TYR 116 0.840 -14.777 -5.389 2.661 -99.200 -91.000 PHE 122 1.000 7.027 -1.857 -1.814 -99.200 -91.000 HIS 130 0.900 12.894 -5.176 -1.766 -99.200 -91.000 TRP 133 1.040 1.285 -2.497 4.766 -99.200 -91.000 TRP6 133 1.020 2.535 -2.503 2.722 -99.200 -91.000 TRP 135 1.040 -3.511 -1.316 4.115 -99.200 -91.000 TRP6 135 1.020 -5.299 -0.241 2.935 -99.200 -91.000 TRP 143 1.040 -16.771 8.764 -0.177 -99.200 -91.000 TRP6 143 1.020 -14.503 8.271 -0.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajwA2 ALA 60 HA 0.00 -0.01 0.21 -0.75 4.34 3.79 1ajwA2 ALA 60 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1ajwA2 VAL 61 H -0.00 0.02 0.14 -0.55 8.24 7.85 1ajwA2 VAL 61 HA -0.00 0.19 0.88 -0.75 4.13 4.45 1ajwA2 VAL 61 HB -0.00 -0.02 -0.02 -0.04 2.12 2.04 1ajwA2 VAL 61 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 1ajwA2 VAL 61 HG23 -0.00 -0.01 -0.00 -0.04 0.95 0.90 1ajwA2 SER 62 H -0.00 -0.07 0.11 -0.55 8.46 7.95 1ajwA2 SER 62 HA -0.00 0.10 0.50 -0.75 4.49 4.33 1ajwA2 SER 62 HB2 0.00 -0.01 0.04 -0.04 3.95 3.93 1ajwA2 SER 62 HB3 -0.00 0.09 0.06 -0.04 3.93 4.04 1ajwA2 ALA 63 H -0.00 0.19 0.07 -0.55 8.40 8.11 1ajwA2 ALA 63 HA -0.00 0.15 0.85 -0.75 4.34 4.58 1ajwA2 ALA 63 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1ajwA2 ASP 64 H 0.00 0.13 -0.04 -0.55 8.40 7.95 1ajwA2 ASP 64 HA 0.01 0.01 0.31 -0.75 4.63 4.20 1ajwA2 ASP 64 HB2 0.00 0.00 -0.62 -0.04 2.71 2.05 1ajwA2 ASP 64 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 1ajwA2 PRO 65 HA 0.01 0.10 0.44 -0.51 4.44 4.48 1ajwA2 PRO 65 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1ajwA2 PRO 65 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1ajwA2 PRO 65 HG2 0.01 -0.06 0.13 -0.04 2.03 2.07 1ajwA2 PRO 65 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1ajwA2 PRO 65 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1ajwA2 PRO 65 HD3 0.01 0.11 0.17 -0.04 3.65 3.90 1ajwA2 ASN 66 H 0.01 0.01 0.00 -0.55 8.53 8.01 1ajwA2 ASN 66 HA 0.01 -0.09 0.35 -0.75 4.76 4.28 1ajwA2 ASN 66 HB2 0.00 0.08 -0.30 -0.04 2.88 2.63 1ajwA2 ASN 66 HB3 0.00 0.16 0.16 -0.04 2.79 3.08 1ajwA2 ASN 66 HD21 0.01 0.04 -0.27 -0.04 7.03 6.76 1ajwA2 ASN 66 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1ajwA2 VAL 67 H 0.02 0.02 -0.07 -0.55 8.24 7.67 1ajwA2 VAL 67 HA 0.02 0.15 0.56 -0.75 4.13 4.10 1ajwA2 VAL 67 HB 0.02 0.24 -0.31 -0.04 2.12 2.02 1ajwA2 VAL 67 HG13 0.02 -0.05 -0.05 -0.04 0.97 0.86 1ajwA2 VAL 67 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1ajwA2 PRO 68 HA 0.06 0.06 0.47 -0.51 4.44 4.51 1ajwA2 PRO 68 HB2 0.05 -0.10 -0.02 -0.04 2.28 2.17 1ajwA2 PRO 68 HB3 0.04 0.05 0.11 -0.04 2.02 2.19 1ajwA2 PRO 68 HG2 0.02 0.05 -0.04 -0.04 2.03 2.03 1ajwA2 PRO 68 HG3 0.01 0.09 0.02 -0.04 2.03 2.12 1ajwA2 PRO 68 HD2 0.02 0.17 0.10 -0.04 3.68 3.92 1ajwA2 PRO 68 HD3 0.02 0.09 0.02 -0.04 3.65 3.74 1ajwA2 ASN 69 H 0.09 0.06 0.15 -0.55 8.53 8.29 1ajwA2 ASN 69 HA 0.07 0.17 0.70 -0.75 4.76 4.94 1ajwA2 ASN 69 HB2 0.09 0.10 0.06 -0.04 2.88 3.09 1ajwA2 ASN 69 HB3 0.14 -0.10 0.22 -0.04 2.79 3.01 1ajwA2 ASN 69 HD21 0.20 0.04 -0.02 -0.04 7.03 7.20 1ajwA2 ASN 69 HD22 0.14 0.03 -0.04 -0.04 7.74 7.82 1ajwA2 VAL 70 H 0.04 0.06 0.10 -0.55 8.24 7.89 1ajwA2 VAL 70 HA 0.11 0.56 0.90 -0.75 4.13 4.94 1ajwA2 VAL 70 HB -0.99 -0.08 0.05 -0.04 2.12 1.06 1ajwA2 VAL 70 HG13 -0.15 0.01 0.02 -0.04 0.97 0.80 1ajwA2 VAL 70 HG23 0.04 0.02 -0.15 -0.04 0.95 0.83 1ajwA2 VAL 71 H 0.07 0.01 -0.24 -0.55 8.24 7.53 1ajwA2 VAL 71 HA 0.15 0.01 0.37 -0.75 4.13 3.91 1ajwA2 VAL 71 HB 0.04 0.02 -0.00 -0.04 2.12 2.13 1ajwA2 VAL 71 HG13 0.01 0.09 0.02 -0.04 0.97 1.05 1ajwA2 VAL 71 HG23 0.11 -0.04 0.06 -0.04 0.95 1.04 1ajwA2 VAL 72 H -0.19 0.04 0.13 -0.55 8.24 7.67 1ajwA2 VAL 72 HA -0.28 0.05 0.51 -0.75 4.13 3.65 1ajwA2 VAL 72 HB -0.64 0.00 0.09 -0.04 2.12 1.53 1ajwA2 VAL 72 HG13 -0.57 0.02 -0.08 -0.04 0.97 0.30 1ajwA2 VAL 72 HG23 -1.66 -0.01 0.02 -0.04 0.95 -0.74 1ajwA2 THR 73 H -0.08 0.62 0.54 -0.55 8.28 8.80 1ajwA2 THR 73 HA -0.10 0.15 0.64 -0.75 4.39 4.32 1ajwA2 THR 73 HB -0.08 -0.02 -0.07 -0.04 4.32 4.11 1ajwA2 THR 73 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.06 1ajwA2 ARG 74 H -0.15 0.43 0.28 -0.55 8.46 8.47 1ajwA2 ARG 74 HA -0.18 0.17 0.61 -0.75 4.34 4.19 1ajwA2 ARG 74 HB2 -0.10 -0.10 -0.22 -0.04 1.90 1.44 1ajwA2 ARG 74 HB3 -0.10 -0.03 0.02 -0.04 1.80 1.65 1ajwA2 ARG 74 HG2 -0.09 0.05 0.40 -0.04 1.67 1.99 1ajwA2 ARG 74 HG3 -0.08 0.01 -0.14 -0.04 1.67 1.41 1ajwA2 ARG 74 HD2 -0.07 -0.03 -0.07 -0.04 3.22 3.01 1ajwA2 ARG 74 HD3 -0.05 -0.03 -0.14 -0.04 3.22 2.96 1ajwA2 LEU 75 H -0.16 0.39 0.33 -0.55 8.37 8.39 1ajwA2 LEU 75 HA -0.11 0.13 0.96 -0.75 4.35 4.57 1ajwA2 LEU 75 HB2 -0.25 -0.03 -0.22 -0.04 1.64 1.11 1ajwA2 LEU 75 HB3 -0.24 0.00 0.02 -0.04 1.64 1.38 1ajwA2 LEU 75 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 1ajwA2 LEU 75 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.94 1ajwA2 LEU 75 HD23 -0.14 0.04 -0.25 -0.04 0.89 0.51 1ajwA2 THR 76 H -0.08 0.28 0.15 -0.55 8.28 8.08 1ajwA2 THR 76 HA -0.15 0.41 0.77 -0.75 4.39 4.67 1ajwA2 THR 76 HB -0.06 0.02 0.06 -0.04 4.32 4.29 1ajwA2 THR 76 HG23 -0.08 -0.03 -0.18 -0.04 1.22 0.88 1ajwA2 LEU 77 H -0.15 0.11 -0.07 -0.55 8.37 7.71 1ajwA2 LEU 77 HA 0.02 0.24 0.97 -0.75 4.35 4.82 1ajwA2 LEU 77 HB2 -0.24 -0.19 0.26 -0.04 1.64 1.43 1ajwA2 LEU 77 HB3 -0.02 0.06 0.04 -0.04 1.64 1.68 1ajwA2 LEU 77 HG -0.28 -0.02 -0.68 -0.04 1.64 0.62 1ajwA2 LEU 77 HD13 -0.63 0.01 -0.08 -0.04 0.93 0.18 1ajwA2 LEU 77 HD23 0.10 0.03 -0.09 -0.04 0.89 0.90 1ajwA2 VAL 78 H 0.02 0.21 0.02 -0.55 8.24 7.94 1ajwA2 VAL 78 HA -0.01 0.03 0.52 -0.75 4.13 3.91 1ajwA2 VAL 78 HB 0.00 0.00 0.02 -0.04 2.12 2.10 1ajwA2 VAL 78 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.89 1ajwA2 VAL 78 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1ajwA2 CYS 79 H 0.01 0.16 0.10 -0.55 8.50 8.23 1ajwA2 CYS 79 HA 0.15 0.18 0.77 -0.75 4.58 4.93 1ajwA2 CYS 79 HB2 0.05 -0.00 -0.07 -0.04 2.97 2.90 1ajwA2 CYS 79 HB3 0.32 -0.16 0.10 -0.04 2.97 3.19 1ajwA2 SER 80 H 0.15 0.11 0.11 -0.55 8.46 8.29 1ajwA2 SER 80 HA 0.01 0.24 0.89 -0.75 4.49 4.88 1ajwA2 SER 80 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 1ajwA2 SER 80 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 1ajwA2 THR 81 H 0.09 0.08 0.11 -0.55 8.28 8.01 1ajwA2 THR 81 HA -0.11 0.23 0.67 -0.75 4.39 4.43 1ajwA2 THR 81 HB -0.03 0.07 0.20 -0.04 4.32 4.52 1ajwA2 THR 81 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 1ajwA2 ALA 82 H -0.27 0.02 -0.74 -0.55 8.40 6.87 1ajwA2 ALA 82 HA -2.04 0.14 0.50 -0.75 4.34 2.18 1ajwA2 ALA 82 HB3 -0.57 -0.04 -0.02 -0.04 1.41 0.74 1ajwA2 PRO 83 HA -0.22 0.14 0.51 -0.51 4.44 4.36 1ajwA2 PRO 83 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.15 1ajwA2 PRO 83 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 1ajwA2 PRO 83 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 1ajwA2 PRO 83 HG3 -0.04 0.07 0.11 -0.04 2.03 2.12 1ajwA2 PRO 83 HD2 -0.34 0.09 0.22 -0.04 3.68 3.60 1ajwA2 PRO 83 HD3 -0.75 0.14 0.19 -0.04 3.65 3.19 1ajwA2 GLY 84 H -0.18 0.15 -0.04 -0.55 8.43 7.82 1ajwA2 GLY 84 HA2 -0.10 0.04 0.19 -0.51 4.01 3.62 1ajwA2 GLY 84 HA3 -0.08 0.14 0.49 -0.51 4.01 4.05 1ajwA2 PRO 85 HA -0.08 0.36 0.36 -0.51 4.44 4.57 1ajwA2 PRO 85 HB2 -0.08 -0.02 -0.05 -0.04 2.28 2.09 1ajwA2 PRO 85 HB3 -0.06 0.01 -0.04 -0.04 2.02 1.89 1ajwA2 PRO 85 HG2 -0.06 0.02 0.12 -0.04 2.03 2.07 1ajwA2 PRO 85 HG3 -0.05 0.05 0.06 -0.04 2.03 2.04 1ajwA2 PRO 85 HD2 -0.06 0.14 0.17 -0.04 3.68 3.89 1ajwA2 PRO 85 HD3 -0.06 0.12 0.14 -0.04 3.65 3.81 1ajwA2 LEU 86 H -0.21 0.33 0.30 -0.55 8.37 8.25 1ajwA2 LEU 86 HA -0.20 0.05 0.45 -0.75 4.35 3.90 1ajwA2 LEU 86 HB2 -0.79 -0.05 0.19 -0.04 1.64 0.95 1ajwA2 LEU 86 HB3 -1.67 0.03 0.02 -0.04 1.64 -0.03 1ajwA2 LEU 86 HG -0.20 0.17 0.10 -0.04 1.64 1.67 1ajwA2 LEU 86 HD13 -0.26 -0.00 0.02 -0.04 0.93 0.65 1ajwA2 LEU 86 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1ajwA2 GLU 87 H -0.09 0.15 0.26 -0.55 8.60 8.38 1ajwA2 GLU 87 HA -0.11 0.23 0.69 -0.75 4.29 4.34 1ajwA2 GLU 87 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 1ajwA2 GLU 87 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.84 1ajwA2 GLU 87 HG2 -0.07 -0.02 -0.05 -0.04 2.34 2.16 1ajwA2 GLU 87 HG3 -0.08 0.05 -0.09 -0.04 2.34 2.19 1ajwA2 LEU 88 H -0.09 0.27 0.37 -0.55 8.37 8.36 1ajwA2 LEU 88 HA 0.08 0.16 0.88 -0.75 4.35 4.71 1ajwA2 LEU 88 HB2 -0.14 0.16 -0.08 -0.04 1.64 1.53 1ajwA2 LEU 88 HB3 -0.25 -0.10 -0.06 -0.04 1.64 1.19 1ajwA2 LEU 88 HG 0.17 0.08 -0.04 -0.04 1.64 1.80 1ajwA2 LEU 88 HD13 -0.59 -0.01 -0.11 -0.04 0.93 0.19 1ajwA2 LEU 88 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1ajwA2 ASP 89 H 0.11 0.18 0.13 -0.55 8.40 8.27 1ajwA2 ASP 89 HA -0.04 0.18 0.76 -0.75 4.63 4.77 1ajwA2 ASP 89 HB2 0.03 0.03 0.10 -0.04 2.71 2.84 1ajwA2 ASP 89 HB3 0.05 0.03 0.14 -0.04 2.70 2.87 1ajwA2 LEU 90 H -0.11 0.48 0.03 -0.55 8.37 8.23 1ajwA2 LEU 90 HA 0.01 0.11 0.62 -0.75 4.35 4.33 1ajwA2 LEU 90 HB2 -0.38 0.01 -0.47 -0.04 1.64 0.77 1ajwA2 LEU 90 HB3 -0.52 0.00 -0.02 -0.04 1.64 1.06 1ajwA2 LEU 90 HG -0.42 0.17 -0.77 -0.04 1.64 0.58 1ajwA2 LEU 90 HD13 -0.86 -0.02 -0.34 -0.04 0.93 -0.33 1ajwA2 LEU 90 HD23 -1.83 -0.02 -0.10 -0.04 0.89 -1.10 1ajwA2 THR 91 H -0.04 -0.06 -0.17 -0.55 8.28 7.45 1ajwA2 THR 91 HA -0.04 0.19 0.70 -0.75 4.39 4.49 1ajwA2 THR 91 HB -0.03 0.01 -0.00 -0.04 4.32 4.25 1ajwA2 THR 91 HG23 -0.07 0.05 -0.11 -0.04 1.22 1.04 1ajwA2 GLY 92 H -0.04 -0.02 0.04 -0.55 8.43 7.86 1ajwA2 GLY 92 HA2 -0.03 0.21 0.67 -0.51 4.01 4.35 1ajwA2 GLY 92 HA3 -0.04 -0.01 0.38 -0.51 4.01 3.83 1ajwA2 ASP 93 H -0.07 0.13 0.11 -0.55 8.40 8.02 1ajwA2 ASP 93 HA -0.09 0.19 0.85 -0.75 4.63 4.82 1ajwA2 ASP 93 HB2 -0.08 0.02 0.16 -0.04 2.71 2.77 1ajwA2 ASP 93 HB3 -0.12 -0.08 0.01 -0.04 2.70 2.47 1ajwA2 LEU 94 H -0.16 0.23 0.14 -0.55 8.37 8.04 1ajwA2 LEU 94 HA -1.06 0.25 0.67 -0.75 4.35 3.45 1ajwA2 LEU 94 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 1ajwA2 LEU 94 HB3 0.10 0.00 0.08 -0.04 1.64 1.78 1ajwA2 LEU 94 HG -0.04 0.03 -0.20 -0.04 1.64 1.38 1ajwA2 LEU 94 HD13 0.16 0.02 -0.05 -0.04 0.93 1.02 1ajwA2 LEU 94 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 1ajwA2 GLU 95 H -0.22 0.07 0.05 -0.55 8.60 7.95 1ajwA2 GLU 95 HA -0.10 0.08 0.39 -0.75 4.29 3.90 1ajwA2 GLU 95 HB2 -0.08 -0.01 0.15 -0.04 2.09 2.10 1ajwA2 GLU 95 HB3 -0.10 0.04 -0.04 -0.04 1.99 1.86 1ajwA2 GLU 95 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.31 1ajwA2 GLU 95 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 1ajwA2 SER 96 H -0.35 0.06 -0.77 -0.55 8.46 6.85 1ajwA2 SER 96 HA -0.06 0.05 0.28 -0.75 4.49 4.01 1ajwA2 SER 96 HB2 -0.14 -0.05 0.01 -0.04 3.95 3.74 1ajwA2 SER 96 HB3 -0.17 0.08 -0.04 -0.04 3.93 3.76 1ajwA2 PHE 97 H -0.49 0.51 -0.42 -0.55 8.34 7.40 1ajwA2 PHE 97 HA 0.09 0.03 0.43 -0.75 4.62 4.42 1ajwA2 PHE 97 HB2 0.20 -0.02 0.28 -0.04 3.15 3.56 1ajwA2 PHE 97 HB3 0.35 -0.07 0.20 -0.04 3.06 3.51 1ajwA2 PHE 97 HD2 0.22 -0.07 0.02 -0.04 7.28 7.41 1ajwA2 PHE 97 HE2 0.04 -0.03 0.09 -0.04 7.38 7.44 1ajwA2 PHE 97 HZ -0.23 0.07 0.16 -0.04 7.32 7.28 1ajwA2 LYS 98 H 0.19 0.19 0.04 -0.55 8.42 8.28 1ajwA2 LYS 98 HA 0.11 -0.01 0.42 -0.75 4.32 4.09 1ajwA2 LYS 98 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1ajwA2 LYS 98 HB3 0.09 -0.03 0.15 -0.04 1.79 1.96 1ajwA2 LYS 98 HG2 0.03 -0.02 0.19 -0.04 1.46 1.62 1ajwA2 LYS 98 HG3 0.04 0.05 -0.01 -0.04 1.46 1.49 1ajwA2 LYS 98 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1ajwA2 LYS 98 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1ajwA2 LYS 98 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 1ajwA2 LYS 98 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1ajwA2 LYS 99 H 0.07 0.17 -0.82 -0.55 8.42 7.28 1ajwA2 LYS 99 HA 0.03 0.08 0.63 -0.75 4.32 4.31 1ajwA2 LYS 99 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1ajwA2 LYS 99 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 1ajwA2 LYS 99 HG2 0.02 0.01 0.16 -0.04 1.46 1.60 1ajwA2 LYS 99 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1ajwA2 LYS 99 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1ajwA2 LYS 99 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1ajwA2 LYS 99 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1ajwA2 LYS 99 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 1ajwA2 GLN 100 H 0.07 0.44 -0.40 -0.55 8.47 8.03 1ajwA2 GLN 100 HA 0.02 0.01 0.49 -0.75 4.36 4.12 1ajwA2 GLN 100 HB2 0.03 0.15 -0.22 -0.04 2.15 2.06 1ajwA2 GLN 100 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 1ajwA2 GLN 100 HG2 -0.19 -0.04 -0.10 -0.04 2.40 2.03 1ajwA2 GLN 100 HG3 -0.01 -0.08 0.15 -0.04 2.39 2.40 1ajwA2 GLN 100 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1ajwA2 GLN 100 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.69 1ajwA2 SER 101 H -0.04 0.19 0.11 -0.55 8.46 8.18 1ajwA2 SER 101 HA -0.07 0.29 0.64 -0.75 4.49 4.59 1ajwA2 SER 101 HB2 0.08 -0.13 -0.24 -0.04 3.95 3.62 1ajwA2 SER 101 HB3 0.05 0.12 -0.28 -0.04 3.93 3.78 1ajwA2 PHE 102 H -0.06 0.31 0.22 -0.55 8.34 8.26 1ajwA2 PHE 102 HA 0.13 0.04 0.54 -0.75 4.62 4.58 1ajwA2 PHE 102 HB2 0.27 -0.01 0.18 -0.04 3.15 3.55 1ajwA2 PHE 102 HB3 0.14 0.05 0.01 -0.04 3.06 3.22 1ajwA2 PHE 102 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1ajwA2 PHE 102 HE2 -0.35 -0.00 -0.10 -0.04 7.38 6.89 1ajwA2 PHE 102 HZ -0.14 0.07 -0.22 -0.04 7.32 6.99 1ajwA2 VAL 103 H 0.27 0.11 0.22 -0.55 8.24 8.30 1ajwA2 VAL 103 HA 0.14 0.18 0.57 -0.75 4.13 4.26 1ajwA2 VAL 103 HB 0.20 -0.03 0.19 -0.04 2.12 2.44 1ajwA2 VAL 103 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 1ajwA2 VAL 103 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 1ajwA2 LEU 104 H 0.02 0.76 0.36 -0.55 8.37 8.96 1ajwA2 LEU 104 HA -0.18 0.16 0.79 -0.75 4.35 4.36 1ajwA2 LEU 104 HB2 -0.21 0.12 0.08 -0.04 1.64 1.58 1ajwA2 LEU 104 HB3 -0.56 -0.11 0.13 -0.04 1.64 1.07 1ajwA2 LEU 104 HG 0.02 0.07 -0.38 -0.04 1.64 1.30 1ajwA2 LEU 104 HD13 -0.38 0.00 -0.08 -0.04 0.93 0.43 1ajwA2 LEU 104 HD23 -0.16 0.01 -0.08 -0.04 0.89 0.61 1ajwA2 LYS 105 H -1.15 0.21 0.10 -0.55 8.42 7.02 1ajwA2 LYS 105 HA -0.30 0.05 0.62 -0.75 4.32 3.93 1ajwA2 LYS 105 HB2 -0.93 -0.24 -0.22 -0.04 1.87 0.44 1ajwA2 LYS 105 HB3 -1.42 0.06 -0.09 -0.04 1.79 0.30 1ajwA2 LYS 105 HG2 -0.21 0.24 -0.26 -0.04 1.46 1.18 1ajwA2 LYS 105 HG3 -0.12 -0.16 -0.52 -0.04 1.46 0.62 1ajwA2 LYS 105 HD2 0.20 -0.17 -0.16 -0.04 1.69 1.53 1ajwA2 LYS 105 HD3 0.09 0.01 -0.15 -0.04 1.68 1.59 1ajwA2 LYS 105 HE2 0.00 0.08 -0.04 -0.04 2.99 2.98 1ajwA2 LYS 105 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1ajwA2 GLU 106 H -0.16 0.25 0.14 -0.55 8.60 8.28 1ajwA2 GLU 106 HA -0.12 0.09 0.41 -0.75 4.29 3.91 1ajwA2 GLU 106 HB2 -0.07 -0.02 0.22 -0.04 2.09 2.18 1ajwA2 GLU 106 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 1ajwA2 GLU 106 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.25 1ajwA2 GLU 106 HG3 -0.06 0.28 0.18 -0.04 2.34 2.70 1ajwA2 GLY 107 H -0.12 0.54 -0.02 -0.55 8.43 8.28 1ajwA2 GLY 107 HA2 -0.05 0.19 -0.07 -0.51 4.01 3.57 1ajwA2 GLY 107 HA3 -0.04 -0.07 0.22 -0.51 4.01 3.61 1ajwA2 VAL 108 H -0.12 0.13 -0.00 -0.55 8.24 7.70 1ajwA2 VAL 108 HA -0.01 0.17 0.72 -0.75 4.13 4.25 1ajwA2 VAL 108 HB -0.10 -0.02 -0.04 -0.04 2.12 1.91 1ajwA2 VAL 108 HG13 -0.57 -0.03 -0.28 -0.04 0.97 0.05 1ajwA2 VAL 108 HG23 -0.38 0.03 -0.01 -0.04 0.95 0.55 1ajwA2 GLU 109 H 0.12 0.11 0.12 -0.55 8.60 8.40 1ajwA2 GLU 109 HA 0.04 0.31 0.59 -0.75 4.29 4.49 1ajwA2 GLU 109 HB2 0.05 -0.02 0.02 -0.04 2.09 2.11 1ajwA2 GLU 109 HB3 0.08 -0.07 0.10 -0.04 1.99 2.06 1ajwA2 GLU 109 HG2 -0.00 -0.03 -0.31 -0.04 2.34 1.96 1ajwA2 GLU 109 HG3 -0.02 0.03 -0.38 -0.04 2.34 1.93 1ajwA2 TYR 110 H -0.27 1.07 0.31 -0.55 8.29 8.85 1ajwA2 TYR 110 HA 0.08 0.08 0.85 -0.75 4.56 4.82 1ajwA2 TYR 110 HB2 0.11 0.12 -0.06 -0.04 3.06 3.19 1ajwA2 TYR 110 HB3 0.14 -0.10 -0.30 -0.04 2.98 2.69 1ajwA2 TYR 110 HD2 0.05 0.03 -0.32 -0.04 7.15 6.87 1ajwA2 TYR 110 HE2 0.08 -0.04 -0.23 -0.04 6.85 6.62 1ajwA2 ARG 111 H 0.11 0.44 0.23 -0.55 8.46 8.68 1ajwA2 ARG 111 HA -0.09 0.21 0.65 -0.75 4.34 4.35 1ajwA2 ARG 111 HB2 -0.07 0.35 -0.00 -0.04 1.90 2.13 1ajwA2 ARG 111 HB3 -0.05 -0.16 -0.16 -0.04 1.80 1.39 1ajwA2 ARG 111 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.58 1ajwA2 ARG 111 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 1ajwA2 ARG 111 HD2 -0.02 -0.07 -0.12 -0.04 3.22 2.97 1ajwA2 ARG 111 HD3 -0.06 0.12 -0.12 -0.04 3.22 3.12 1ajwA2 ILE 112 H -0.04 0.27 0.12 -0.55 8.25 8.05 1ajwA2 ILE 112 HA 0.06 0.22 1.01 -0.75 4.18 4.72 1ajwA2 ILE 112 HB 0.15 -0.09 0.05 -0.04 1.89 1.96 1ajwA2 ILE 112 HG12 0.27 0.09 -0.19 -0.04 1.49 1.63 1ajwA2 ILE 112 HG13 0.19 -0.06 -0.49 -0.04 1.21 0.81 1ajwA2 ILE 112 HG23 0.14 0.06 -0.05 -0.04 0.93 1.04 1ajwA2 ILE 112 HD13 0.43 -0.00 -0.11 -0.04 0.88 1.15 1ajwA2 LYS 113 H -0.01 0.45 0.11 -0.55 8.42 8.42 1ajwA2 LYS 113 HA -0.04 0.41 1.00 -0.75 4.32 4.93 1ajwA2 LYS 113 HB2 -0.04 -0.12 0.05 -0.04 1.87 1.72 1ajwA2 LYS 113 HB3 -0.04 0.01 0.07 -0.04 1.79 1.79 1ajwA2 LYS 113 HG2 -0.05 0.08 -0.03 -0.04 1.46 1.42 1ajwA2 LYS 113 HG3 -0.07 0.06 -0.16 -0.04 1.46 1.24 1ajwA2 LYS 113 HD2 -0.05 0.02 -0.12 -0.04 1.69 1.51 1ajwA2 LYS 113 HD3 -0.04 -0.11 -0.15 -0.04 1.68 1.34 1ajwA2 LYS 113 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.80 1ajwA2 LYS 113 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.84 1ajwA2 ILE 114 H 0.09 0.13 -0.04 -0.55 8.25 7.88 1ajwA2 ILE 114 HA -0.02 0.06 0.63 -0.75 4.18 4.10 1ajwA2 ILE 114 HB 0.26 -0.10 0.12 -0.04 1.89 2.13 1ajwA2 ILE 114 HG12 -0.07 -0.04 -0.08 -0.04 1.49 1.25 1ajwA2 ILE 114 HG13 -0.93 0.02 -0.04 -0.04 1.21 0.21 1ajwA2 ILE 114 HG23 0.11 0.01 -0.10 -0.04 0.93 0.91 1ajwA2 ILE 114 HD13 -0.20 0.02 -0.04 -0.04 0.88 0.63 1ajwA2 SER 115 H -0.02 0.54 0.43 -0.55 8.46 8.86 1ajwA2 SER 115 HA -0.10 0.27 1.02 -0.75 4.49 4.93 1ajwA2 SER 115 HB2 -0.08 -0.05 0.16 -0.04 3.95 3.93 1ajwA2 SER 115 HB3 -0.12 0.02 0.03 -0.04 3.93 3.82 1ajwA2 PHE 116 H -0.61 0.54 0.18 -0.55 8.34 7.91 1ajwA2 PHE 116 HA -0.09 -0.06 0.75 -0.75 4.62 4.47 1ajwA2 PHE 116 HB2 0.11 0.25 -0.25 -0.04 3.15 3.22 1ajwA2 PHE 116 HB3 -0.06 -0.04 -0.26 -0.04 3.06 2.66 1ajwA2 PHE 116 HD2 0.11 0.02 -0.51 -0.04 7.28 6.85 1ajwA2 PHE 116 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 1ajwA2 PHE 116 HZ -0.22 0.03 -0.20 -0.04 7.32 6.90 1ajwA2 ARG 117 H 0.09 0.32 0.08 -0.55 8.46 8.39 1ajwA2 ARG 117 HA -0.06 0.03 0.74 -0.75 4.34 4.29 1ajwA2 ARG 117 HB2 -0.03 -0.03 -0.03 -0.04 1.90 1.77 1ajwA2 ARG 117 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 1ajwA2 ARG 117 HG2 0.01 0.03 -0.18 -0.04 1.67 1.49 1ajwA2 ARG 117 HG3 -0.02 -0.01 -0.22 -0.04 1.67 1.38 1ajwA2 ARG 117 HD2 -0.06 -0.06 -0.10 -0.04 3.22 2.96 1ajwA2 ARG 117 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 1ajwA2 VAL 118 H 0.08 0.37 0.02 -0.55 8.24 8.15 1ajwA2 VAL 118 HA 0.15 0.40 0.92 -0.75 4.13 4.85 1ajwA2 VAL 118 HB 0.38 0.12 0.10 -0.04 2.12 2.68 1ajwA2 VAL 118 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 1ajwA2 VAL 118 HG23 0.42 0.02 -0.28 -0.04 0.95 1.08 1ajwA2 ASN 119 H 0.08 0.42 -0.04 -0.55 8.53 8.44 1ajwA2 ASN 119 HA 0.07 -0.04 0.91 -0.75 4.76 4.95 1ajwA2 ASN 119 HB2 0.03 0.00 -0.10 -0.04 2.88 2.77 1ajwA2 ASN 119 HB3 0.03 0.09 0.22 -0.04 2.79 3.09 1ajwA2 ASN 119 HD21 0.01 0.08 0.08 -0.04 7.03 7.16 1ajwA2 ASN 119 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1ajwA2 ARG 120 H 0.08 0.16 -0.20 -0.55 8.46 7.95 1ajwA2 ARG 120 HA 0.05 0.20 0.80 -0.75 4.34 4.63 1ajwA2 ARG 120 HB2 0.07 0.00 -0.11 -0.04 1.90 1.82 1ajwA2 ARG 120 HB3 0.07 -0.10 0.10 -0.04 1.80 1.83 1ajwA2 ARG 120 HG2 0.04 0.13 0.08 -0.04 1.67 1.88 1ajwA2 ARG 120 HG3 0.05 0.05 -0.10 -0.04 1.67 1.64 1ajwA2 ARG 120 HD2 0.05 -0.06 -0.14 -0.04 3.22 3.04 1ajwA2 ARG 120 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 1ajwA2 GLU 121 H 0.08 0.11 0.12 -0.55 8.60 8.37 1ajwA2 GLU 121 HA 0.06 0.22 0.89 -0.75 4.29 4.71 1ajwA2 GLU 121 HB2 0.09 -0.06 0.01 -0.04 2.09 2.08 1ajwA2 GLU 121 HB3 0.07 0.04 -0.11 -0.04 1.99 1.95 1ajwA2 GLU 121 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 1ajwA2 GLU 121 HG3 0.05 -0.00 -0.20 -0.04 2.34 2.15 1ajwA2 ILE 122 H 0.05 0.16 0.11 -0.55 8.25 8.01 1ajwA2 ILE 122 HA 0.07 0.25 0.59 -0.75 4.18 4.34 1ajwA2 ILE 122 HB 0.03 -0.02 0.20 -0.04 1.89 2.07 1ajwA2 ILE 122 HG12 0.05 0.00 0.03 -0.04 1.49 1.54 1ajwA2 ILE 122 HG13 0.05 -0.04 0.06 -0.04 1.21 1.23 1ajwA2 ILE 122 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 1ajwA2 ILE 122 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1ajwA2 VAL 123 H 0.08 0.52 0.23 -0.55 8.24 8.52 1ajwA2 VAL 123 HA 0.07 0.08 0.63 -0.75 4.13 4.15 1ajwA2 VAL 123 HB 0.09 0.07 0.23 -0.04 2.12 2.47 1ajwA2 VAL 123 HG13 0.22 -0.02 -0.19 -0.04 0.97 0.94 1ajwA2 VAL 123 HG23 0.19 0.05 -0.12 -0.04 0.95 1.04 1ajwA2 SER 124 H -0.00 0.28 0.09 -0.55 8.46 8.28 1ajwA2 SER 124 HA -0.09 -0.00 0.65 -0.75 4.49 4.30 1ajwA2 SER 124 HB2 -0.05 0.03 0.02 -0.04 3.95 3.91 1ajwA2 SER 124 HB3 -0.03 0.05 0.00 -0.04 3.93 3.90 1ajwA2 GLY 125 H -0.12 0.12 0.05 -0.55 8.43 7.93 1ajwA2 GLY 125 HA2 -0.08 0.06 0.22 -0.51 4.01 3.69 1ajwA2 GLY 125 HA3 -0.06 0.12 0.83 -0.51 4.01 4.39 1ajwA2 MET 126 H -0.14 0.16 -0.01 -0.55 8.47 7.94 1ajwA2 MET 126 HA -0.14 0.14 0.66 -0.75 4.52 4.42 1ajwA2 MET 126 HB2 -0.11 0.11 0.28 -0.04 2.15 2.40 1ajwA2 MET 126 HB3 -0.18 -0.23 0.32 -0.04 2.03 1.90 1ajwA2 MET 126 HG2 -0.58 0.13 0.06 -0.04 2.63 2.20 1ajwA2 MET 126 HG3 -0.36 -0.03 0.03 -0.04 2.56 2.16 1ajwA2 MET 126 HE3 -0.93 -0.00 -0.10 -0.04 2.10 1.03 1ajwA2 LYS 127 H -0.19 0.76 0.46 -0.55 8.42 8.89 1ajwA2 LYS 127 HA -0.13 0.08 1.08 -0.75 4.32 4.60 1ajwA2 LYS 127 HB2 -0.08 0.06 -0.18 -0.04 1.87 1.63 1ajwA2 LYS 127 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.68 1ajwA2 LYS 127 HG2 -0.05 -0.07 -0.15 -0.04 1.46 1.16 1ajwA2 LYS 127 HG3 -0.06 -0.01 -0.16 -0.04 1.46 1.19 1ajwA2 LYS 127 HD2 -0.05 0.08 -0.09 -0.04 1.69 1.59 1ajwA2 LYS 127 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.46 1ajwA2 LYS 127 HE2 -0.06 -0.05 -0.22 -0.04 2.99 2.62 1ajwA2 LYS 127 HE3 -0.04 -0.03 -0.17 -0.04 2.99 2.71 1ajwA2 TYR 128 H 0.03 0.74 0.33 -0.55 8.29 8.83 1ajwA2 TYR 128 HA 0.08 0.17 0.98 -0.75 4.56 5.04 1ajwA2 TYR 128 HB2 0.05 -0.02 -0.05 -0.04 3.06 3.00 1ajwA2 TYR 128 HB3 0.05 -0.01 0.17 -0.04 2.98 3.15 1ajwA2 TYR 128 HD2 0.53 -0.02 -0.02 -0.04 7.15 7.60 1ajwA2 TYR 128 HE2 0.47 -0.02 -0.09 -0.04 6.85 7.17 1ajwA2 ILE 129 H -0.03 0.36 0.21 -0.55 8.25 8.23 1ajwA2 ILE 129 HA -0.20 0.31 1.13 -0.75 4.18 4.66 1ajwA2 ILE 129 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 1ajwA2 ILE 129 HG12 -0.09 -0.05 -0.03 -0.04 1.49 1.27 1ajwA2 ILE 129 HG13 -0.04 -0.04 -0.18 -0.04 1.21 0.90 1ajwA2 ILE 129 HG23 -0.12 0.04 -0.07 -0.04 0.93 0.74 1ajwA2 ILE 129 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1ajwA2 GLN 130 H -0.25 0.50 0.41 -0.55 8.47 8.58 1ajwA2 GLN 130 HA -0.08 0.25 0.82 -0.75 4.36 4.59 1ajwA2 GLN 130 HB2 -0.22 0.04 -0.34 -0.04 2.15 1.59 1ajwA2 GLN 130 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.89 1ajwA2 GLN 130 HG2 0.00 -0.01 -0.24 -0.04 2.40 2.11 1ajwA2 GLN 130 HG3 -0.03 -0.00 -0.15 -0.04 2.39 2.16 1ajwA2 GLN 130 HE21 0.20 0.01 -0.13 -0.04 6.97 7.00 1ajwA2 GLN 130 HE22 0.52 0.00 -0.11 -0.04 7.69 8.06 1ajwA2 HIS 131 H 0.11 0.61 0.35 -0.55 8.41 8.94 1ajwA2 HIS 131 HA -0.01 0.17 1.26 -0.75 4.63 5.30 1ajwA2 HIS 131 HB2 0.17 -0.10 0.26 -0.04 3.26 3.55 1ajwA2 HIS 131 HB3 0.32 0.01 0.05 -0.04 3.20 3.53 1ajwA2 HIS 131 HD2 -0.09 0.22 -0.14 -0.04 6.97 6.92 1ajwA2 HIS 131 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 1ajwA2 THR 132 H -0.01 0.62 0.26 -0.55 8.28 8.60 1ajwA2 THR 132 HA 0.02 0.24 0.68 -0.75 4.39 4.58 1ajwA2 THR 132 HB -0.01 -0.14 0.25 -0.04 4.32 4.39 1ajwA2 THR 132 HG23 0.10 0.02 0.02 -0.04 1.22 1.32 1ajwA2 TYR 133 H 0.22 0.50 0.06 -0.55 8.29 8.52 1ajwA2 TYR 133 HA -0.04 -0.12 0.51 -0.75 4.56 4.16 1ajwA2 TYR 133 HB2 -0.09 0.09 0.08 -0.04 3.06 3.10 1ajwA2 TYR 133 HB3 -0.08 0.02 -0.02 -0.04 2.98 2.86 1ajwA2 TYR 133 HD2 -0.03 0.00 -0.10 -0.04 7.15 6.99 1ajwA2 TYR 133 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.70 1ajwA2 ARG 134 H -0.04 0.09 0.05 -0.55 8.46 8.02 1ajwA2 ARG 134 HA -0.19 0.24 0.90 -0.75 4.34 4.54 1ajwA2 ARG 134 HB2 -0.12 0.12 0.05 -0.04 1.90 1.91 1ajwA2 ARG 134 HB3 -0.11 -0.03 0.11 -0.04 1.80 1.73 1ajwA2 ARG 134 HG2 -0.19 0.02 0.07 -0.04 1.67 1.53 1ajwA2 ARG 134 HG3 -0.30 -0.03 0.19 -0.04 1.67 1.48 1ajwA2 ARG 134 HD2 -0.80 0.06 0.04 -0.04 3.22 2.48 1ajwA2 ARG 134 HD3 -0.21 -0.00 -0.04 -0.04 3.22 2.93 1ajwA2 LYS 135 H -0.12 0.23 0.10 -0.55 8.42 8.07 1ajwA2 LYS 135 HA -0.04 0.09 0.42 -0.75 4.32 4.03 1ajwA2 LYS 135 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 1ajwA2 LYS 135 HB3 -0.08 0.04 0.15 -0.04 1.79 1.86 1ajwA2 LYS 135 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.33 1ajwA2 LYS 135 HG3 -0.04 0.03 0.09 -0.04 1.46 1.49 1ajwA2 LYS 135 HD2 -0.10 0.04 0.09 -0.04 1.69 1.68 1ajwA2 LYS 135 HD3 -0.11 -0.03 0.09 -0.04 1.68 1.58 1ajwA2 LYS 135 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.93 1ajwA2 LYS 135 HE3 -0.06 0.04 0.03 -0.04 2.99 2.95 1ajwA2 GLY 136 H 0.02 0.68 0.18 -0.55 8.43 8.76 1ajwA2 GLY 136 HA2 0.05 -0.01 0.28 -0.51 4.01 3.81 1ajwA2 GLY 136 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1ajwA2 VAL 137 H 0.00 0.03 -0.39 -0.55 8.24 7.33 1ajwA2 VAL 137 HA -0.04 0.19 0.68 -0.75 4.13 4.20 1ajwA2 VAL 137 HB -0.07 -0.12 -0.05 -0.04 2.12 1.84 1ajwA2 VAL 137 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 1ajwA2 VAL 137 HG23 -0.03 0.10 -0.39 -0.04 0.95 0.59 1ajwA2 LYS 138 H -0.13 0.18 -0.02 -0.55 8.42 7.89 1ajwA2 LYS 138 HA -1.03 -0.07 0.38 -0.75 4.32 2.84 1ajwA2 LYS 138 HB2 -0.55 0.04 -0.07 -0.04 1.87 1.25 1ajwA2 LYS 138 HB3 -0.43 -0.02 0.06 -0.04 1.79 1.36 1ajwA2 LYS 138 HG2 -0.13 -0.06 0.12 -0.04 1.46 1.35 1ajwA2 LYS 138 HG3 -0.14 0.07 -0.01 -0.04 1.46 1.34 1ajwA2 LYS 138 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1ajwA2 LYS 138 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1ajwA2 LYS 138 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.91 1ajwA2 LYS 138 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1ajwA2 ILE 139 H -0.33 0.17 0.22 -0.55 8.25 7.76 1ajwA2 ILE 139 HA -0.11 0.10 0.63 -0.75 4.18 4.05 1ajwA2 ILE 139 HB -0.09 0.20 0.33 -0.04 1.89 2.30 1ajwA2 ILE 139 HG12 -0.06 -0.05 -0.01 -0.04 1.49 1.32 1ajwA2 ILE 139 HG13 -0.12 0.16 0.13 -0.04 1.21 1.33 1ajwA2 ILE 139 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1ajwA2 ILE 139 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 1ajwA2 ASP 140 H -0.14 0.18 0.17 -0.55 8.40 8.07 1ajwA2 ASP 140 HA -0.10 0.12 0.43 -0.75 4.63 4.34 1ajwA2 ASP 140 HB2 -0.07 0.05 -0.53 -0.04 2.71 2.12 1ajwA2 ASP 140 HB3 -0.07 -0.00 -0.02 -0.04 2.70 2.56 1ajwA2 LYS 141 H -0.14 0.30 0.25 -0.55 8.42 8.28 1ajwA2 LYS 141 HA -0.22 0.10 0.86 -0.75 4.32 4.31 1ajwA2 LYS 141 HB2 -1.15 0.09 0.01 -0.04 1.87 0.78 1ajwA2 LYS 141 HB3 -0.63 -0.03 -0.14 -0.04 1.79 0.95 1ajwA2 LYS 141 HG2 -0.26 0.01 -0.09 -0.04 1.46 1.08 1ajwA2 LYS 141 HG3 -0.43 0.01 -0.15 -0.04 1.46 0.84 1ajwA2 LYS 141 HD2 0.08 0.03 -0.29 -0.04 1.69 1.47 1ajwA2 LYS 141 HD3 -0.10 -0.15 -0.15 -0.04 1.68 1.23 1ajwA2 LYS 141 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 1ajwA2 LYS 141 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1ajwA2 THR 142 H -0.28 0.67 0.46 -0.55 8.28 8.59 1ajwA2 THR 142 HA -0.24 0.15 0.92 -0.75 4.39 4.47 1ajwA2 THR 142 HB -0.20 -0.01 0.03 -0.04 4.32 4.11 1ajwA2 THR 142 HG23 -0.45 0.02 0.01 -0.04 1.22 0.75 1ajwA2 ASP 143 H -0.31 0.20 0.18 -0.55 8.40 7.92 1ajwA2 ASP 143 HA -0.18 0.14 0.95 -0.75 4.63 4.79 1ajwA2 ASP 143 HB2 -0.10 0.04 -0.05 -0.04 2.71 2.55 1ajwA2 ASP 143 HB3 -0.14 -0.01 -0.07 -0.04 2.70 2.45 1ajwA2 TYR 144 H 0.02 0.56 0.19 -0.55 8.29 8.51 1ajwA2 TYR 144 HA 0.06 0.16 0.93 -0.75 4.56 4.96 1ajwA2 TYR 144 HB2 0.22 0.17 0.19 -0.04 3.06 3.61 1ajwA2 TYR 144 HB3 0.27 0.01 -0.05 -0.04 2.98 3.17 1ajwA2 TYR 144 HD2 0.17 0.02 0.01 -0.04 7.15 7.32 1ajwA2 TYR 144 HE2 0.08 0.00 -0.03 -0.04 6.85 6.87 1ajwA2 MET 145 H 0.19 0.18 0.14 -0.55 8.47 8.43 1ajwA2 MET 145 HA -0.07 0.08 0.64 -0.75 4.52 4.41 1ajwA2 MET 145 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 1ajwA2 MET 145 HB3 0.05 0.04 0.13 -0.04 2.03 2.21 1ajwA2 MET 145 HG2 -0.04 0.02 -0.06 -0.04 2.63 2.51 1ajwA2 MET 145 HG3 -0.01 -0.00 -0.04 -0.04 2.56 2.47 1ajwA2 MET 145 HE3 -0.04 -0.02 -0.06 -0.04 2.10 1.95 1ajwA2 VAL 146 H -0.27 0.51 0.39 -0.55 8.24 8.33 1ajwA2 VAL 146 HA -1.27 0.03 0.53 -0.75 4.13 2.67 1ajwA2 VAL 146 HB -0.29 0.05 0.15 -0.04 2.12 1.99 1ajwA2 VAL 146 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1ajwA2 VAL 146 HG23 -0.60 -0.03 -0.13 -0.04 0.95 0.15 1ajwA2 GLY 147 H -0.15 0.26 0.27 -0.55 8.43 8.27 1ajwA2 GLY 147 HA2 -0.15 -0.02 0.32 -0.51 4.01 3.65 1ajwA2 GLY 147 HA3 -0.18 0.23 0.63 -0.51 4.01 4.18 1ajwA2 SER 148 H -0.41 0.18 0.21 -0.55 8.46 7.89 1ajwA2 SER 148 HA -0.27 0.25 0.94 -0.75 4.49 4.66 1ajwA2 SER 148 HB2 -0.24 0.07 0.12 -0.04 3.95 3.85 1ajwA2 SER 148 HB3 -0.16 0.05 0.01 -0.04 3.93 3.80 1ajwA2 TYR 149 H -0.10 0.33 0.15 -0.55 8.29 8.13 1ajwA2 TYR 149 HA -0.29 0.11 0.73 -0.75 4.56 4.36 1ajwA2 TYR 149 HB2 -0.04 -0.07 0.04 -0.04 3.06 2.96 1ajwA2 TYR 149 HB3 -0.38 0.16 0.00 -0.04 2.98 2.72 1ajwA2 TYR 149 HD2 -0.86 -0.01 -0.05 -0.04 7.15 6.19 1ajwA2 TYR 149 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 1ajwA2 GLY 150 H 0.12 0.14 0.10 -0.55 8.43 8.24 1ajwA2 GLY 150 HA2 0.09 -0.01 0.61 -0.51 4.01 4.18 1ajwA2 GLY 150 HA3 0.09 0.02 0.27 -0.51 4.01 3.88 1ajwA2 PRO 151 HA 0.11 0.30 0.30 -0.51 4.44 4.64 1ajwA2 PRO 151 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.23 1ajwA2 PRO 151 HB3 0.07 -0.14 -0.37 -0.04 2.02 1.54 1ajwA2 PRO 151 HG2 0.06 0.05 -0.15 -0.04 2.03 1.95 1ajwA2 PRO 151 HG3 0.06 0.17 -0.16 -0.04 2.03 2.06 1ajwA2 PRO 151 HD2 0.07 0.08 0.03 -0.04 3.68 3.81 1ajwA2 PRO 151 HD3 0.08 0.02 -0.35 -0.04 3.65 3.36 1ajwA2 ARG 152 H 0.05 0.11 0.11 -0.55 8.46 8.18 1ajwA2 ARG 152 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1ajwA2 ARG 152 HB2 0.03 -0.00 0.16 -0.04 1.90 2.05 1ajwA2 ARG 152 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 1ajwA2 ARG 152 HG2 0.05 -0.13 -0.78 -0.04 1.67 0.78 1ajwA2 ARG 152 HG3 0.06 0.21 -0.18 -0.04 1.67 1.71 1ajwA2 ARG 152 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1ajwA2 ARG 152 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.09 1ajwA2 ALA 153 H 0.06 0.12 -0.53 -0.55 8.40 7.51 1ajwA2 ALA 153 HA 0.01 0.11 0.78 -0.75 4.34 4.48 1ajwA2 ALA 153 HB3 0.24 0.07 -0.01 -0.04 1.41 1.66 1ajwA2 GLU 154 H -0.04 -0.04 -0.10 -0.55 8.60 7.88 1ajwA2 GLU 154 HA -0.09 -0.03 0.27 -0.75 4.29 3.68 1ajwA2 GLU 154 HB2 -0.26 0.32 -0.13 -0.04 2.09 1.99 1ajwA2 GLU 154 HB3 -0.17 -0.12 0.18 -0.04 1.99 1.84 1ajwA2 GLU 154 HG2 -0.08 -0.03 -0.03 -0.04 2.34 2.16 1ajwA2 GLU 154 HG3 -0.09 -0.01 -0.34 -0.04 2.34 1.85 1ajwA2 GLU 155 H -0.23 0.08 0.18 -0.55 8.60 8.08 1ajwA2 GLU 155 HA -0.21 -0.04 0.96 -0.75 4.29 4.24 1ajwA2 GLU 155 HB2 -0.27 0.18 -0.16 -0.04 2.09 1.80 1ajwA2 GLU 155 HB3 -0.15 -0.13 -0.03 -0.04 1.99 1.64 1ajwA2 GLU 155 HG2 -0.25 0.03 0.12 -0.04 2.34 2.20 1ajwA2 GLU 155 HG3 -0.20 0.01 -0.07 -0.04 2.34 2.04 1ajwA2 TYR 156 H -0.62 0.31 0.27 -0.55 8.29 7.70 1ajwA2 TYR 156 HA -0.39 0.20 0.77 -0.75 4.56 4.39 1ajwA2 TYR 156 HB2 -1.38 -0.01 0.03 -0.04 3.06 1.66 1ajwA2 TYR 156 HB3 -0.82 -0.10 0.11 -0.04 2.98 2.13 1ajwA2 TYR 156 HD2 -0.22 -0.05 -0.00 -0.04 7.15 6.84 1ajwA2 TYR 156 HE2 0.12 0.06 -0.01 -0.04 6.85 6.98 1ajwA2 GLU 157 H -0.09 0.18 0.08 -0.55 8.60 8.23 1ajwA2 GLU 157 HA -0.08 0.20 0.77 -0.75 4.29 4.42 1ajwA2 GLU 157 HB2 -0.04 0.06 -0.04 -0.04 2.09 2.02 1ajwA2 GLU 157 HB3 -0.15 0.08 -0.24 -0.04 1.99 1.64 1ajwA2 GLU 157 HG2 -0.05 -0.10 0.01 -0.04 2.34 2.16 1ajwA2 GLU 157 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1ajwA2 PHE 158 H 0.47 0.42 0.23 -0.55 8.34 8.90 1ajwA2 PHE 158 HA 0.17 0.15 0.63 -0.75 4.62 4.82 1ajwA2 PHE 158 HB2 0.29 -0.01 0.05 -0.04 3.15 3.44 1ajwA2 PHE 158 HB3 0.13 -0.11 0.10 -0.04 3.06 3.13 1ajwA2 PHE 158 HD2 0.11 0.02 0.02 -0.04 7.28 7.39 1ajwA2 PHE 158 HE2 0.05 0.06 0.03 -0.04 7.38 7.48 1ajwA2 PHE 158 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.25 1ajwA2 LEU 159 H -1.47 0.16 0.08 -0.55 8.37 6.60 1ajwA2 LEU 159 HA -0.27 0.28 0.93 -0.75 4.35 4.54 1ajwA2 LEU 159 HB2 -0.23 -0.04 -0.01 -0.04 1.64 1.33 1ajwA2 LEU 159 HB3 -0.22 -0.01 0.11 -0.04 1.64 1.47 1ajwA2 LEU 159 HG -0.10 0.18 0.00 -0.04 1.64 1.68 1ajwA2 LEU 159 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1ajwA2 LEU 159 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1ajwA2 THR 160 H -0.33 0.32 0.19 -0.55 8.28 7.91 1ajwA2 THR 160 HA -0.46 0.05 0.47 -0.75 4.39 3.70 1ajwA2 THR 160 HB -0.38 0.10 0.09 -0.04 4.32 4.10 1ajwA2 THR 160 HG23 0.11 -0.03 0.02 -0.04 1.22 1.27 1ajwA2 PRO 161 HA -0.10 0.06 0.41 -0.51 4.44 4.30 1ajwA2 PRO 161 HB2 -0.04 0.08 -0.07 -0.04 2.28 2.21 1ajwA2 PRO 161 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 1ajwA2 PRO 161 HG2 -0.04 0.03 0.03 -0.04 2.03 2.00 1ajwA2 PRO 161 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1ajwA2 PRO 161 HD2 -0.41 0.04 0.24 -0.04 3.68 3.50 1ajwA2 PRO 161 HD3 -0.17 0.17 0.24 -0.04 3.65 3.85 1ajwA2 MET 162 H -0.06 0.08 0.07 -0.55 8.47 8.00 1ajwA2 MET 162 HA -0.10 0.03 -0.33 -0.75 4.52 3.37 1ajwA2 MET 162 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 1ajwA2 MET 162 HB3 -0.03 -0.01 -0.01 -0.04 2.03 1.94 1ajwA2 MET 162 HG2 0.02 0.01 -0.62 -0.04 2.63 2.00 1ajwA2 MET 162 HG3 0.01 -0.05 -0.20 -0.04 2.56 2.28 1ajwA2 MET 162 HE3 0.06 0.06 -0.08 -0.04 2.10 2.09 1ajwA2 GLU 163 H -0.33 0.70 0.36 -0.55 8.60 8.79 1ajwA2 GLU 163 HA -0.11 0.07 0.74 -0.75 4.29 4.24 1ajwA2 GLU 163 HB2 -0.12 -0.02 0.09 -0.04 2.09 1.99 1ajwA2 GLU 163 HB3 -0.10 0.03 0.06 -0.04 1.99 1.94 1ajwA2 GLU 163 HG2 -0.46 0.12 0.19 -0.04 2.34 2.15 1ajwA2 GLU 163 HG3 -1.19 -0.06 -0.06 -0.04 2.34 0.98 1ajwA2 GLU 164 H -0.07 0.08 0.15 -0.55 8.60 8.21 1ajwA2 GLU 164 HA 0.02 0.22 0.59 -0.75 4.29 4.36 1ajwA2 GLU 164 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 1ajwA2 GLU 164 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1ajwA2 GLU 164 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.37 1ajwA2 GLU 164 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 1ajwA2 ALA 165 H 0.13 0.34 0.12 -0.55 8.40 8.44 1ajwA2 ALA 165 HA 0.20 0.14 0.57 -0.75 4.34 4.50 1ajwA2 ALA 165 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1ajwA2 PRO 166 HA -0.07 0.07 0.49 -0.51 4.44 4.42 1ajwA2 PRO 166 HB2 -0.20 0.04 -0.02 -0.04 2.28 2.06 1ajwA2 PRO 166 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 1ajwA2 PRO 166 HG2 -0.44 0.05 0.09 -0.04 2.03 1.69 1ajwA2 PRO 166 HG3 -0.67 0.09 0.06 -0.04 2.03 1.47 1ajwA2 PRO 166 HD2 -0.19 0.06 0.19 -0.04 3.68 3.70 1ajwA2 PRO 166 HD3 -0.12 0.16 0.17 -0.04 3.65 3.82 1ajwA2 LYS 167 H -0.04 0.17 0.22 -0.55 8.42 8.21 1ajwA2 LYS 167 HA -0.06 0.06 0.86 -0.75 4.32 4.42 1ajwA2 LYS 167 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.79 1ajwA2 LYS 167 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.75 1ajwA2 LYS 167 HG2 -0.02 0.05 0.10 -0.04 1.46 1.54 1ajwA2 LYS 167 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.29 1ajwA2 LYS 167 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1ajwA2 LYS 167 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1ajwA2 LYS 167 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 1ajwA2 LYS 167 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1ajwA2 GLY 168 H -0.03 0.12 0.09 -0.55 8.43 8.08 1ajwA2 GLY 168 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 1ajwA2 GLY 168 HA3 -0.00 0.23 0.84 -0.51 4.01 4.57 1ajwA2 MET 169 H 0.00 0.18 0.15 -0.55 8.47 8.26 1ajwA2 MET 169 HA 0.01 0.09 0.42 -0.75 4.52 4.29 1ajwA2 MET 169 HB2 0.01 -0.01 0.18 -0.04 2.15 2.28 1ajwA2 MET 169 HB3 0.01 0.05 0.04 -0.04 2.03 2.09 1ajwA2 MET 169 HG2 0.01 0.05 -0.00 -0.04 2.63 2.65 1ajwA2 MET 169 HG3 0.01 -0.00 0.09 -0.04 2.56 2.61 1ajwA2 MET 169 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1ajwA2 LEU 170 H 0.02 0.03 -0.17 -0.55 8.37 7.70 1ajwA2 LEU 170 HA 0.04 0.13 0.38 -0.75 4.35 4.15 1ajwA2 LEU 170 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1ajwA2 LEU 170 HB3 0.02 -0.08 0.06 -0.04 1.64 1.61 1ajwA2 LEU 170 HG 0.07 0.08 -0.36 -0.04 1.64 1.39 1ajwA2 LEU 170 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1ajwA2 LEU 170 HD23 0.02 -0.04 -0.13 -0.04 0.89 0.70 1ajwA2 ALA 171 H 0.03 0.21 -0.95 -0.55 8.40 7.14 1ajwA2 ALA 171 HA 0.10 0.05 0.27 -0.75 4.34 4.00 1ajwA2 ALA 171 HB3 -0.06 0.10 -0.37 -0.04 1.41 1.04 1ajwA2 ARG 172 H 0.04 0.20 -0.30 -0.55 8.46 7.85 1ajwA2 ARG 172 HA 0.03 -0.09 0.16 -0.75 4.34 3.69 1ajwA2 ARG 172 HB2 0.03 0.14 0.11 -0.04 1.90 2.15 1ajwA2 ARG 172 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.71 1ajwA2 ARG 172 HG2 0.00 -0.16 -0.22 -0.04 1.67 1.25 1ajwA2 ARG 172 HG3 -0.01 0.00 -0.11 -0.04 1.67 1.51 1ajwA2 ARG 172 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1ajwA2 ARG 172 HD3 0.01 0.11 0.06 -0.04 3.22 3.36 1ajwA2 GLY 173 H 0.12 0.08 0.32 -0.55 8.43 8.40 1ajwA2 GLY 173 HA2 0.07 -0.04 0.32 -0.51 4.01 3.85 1ajwA2 GLY 173 HA3 0.09 0.22 0.67 -0.51 4.01 4.48 1ajwA2 SER 174 H 0.01 0.10 0.14 -0.55 8.46 8.17 1ajwA2 SER 174 HA 0.14 0.13 0.39 -0.75 4.49 4.40 1ajwA2 SER 174 HB2 0.01 -0.02 -0.12 -0.04 3.95 3.78 1ajwA2 SER 174 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 1ajwA2 TYR 175 H 0.20 0.32 0.17 -0.55 8.29 8.44 1ajwA2 TYR 175 HA -0.05 0.16 0.96 -0.75 4.56 4.88 1ajwA2 TYR 175 HB2 -0.07 0.09 0.25 -0.04 3.06 3.29 1ajwA2 TYR 175 HB3 -0.09 0.01 0.02 -0.04 2.98 2.89 1ajwA2 TYR 175 HD2 -0.03 0.06 -0.27 -0.04 7.15 6.87 1ajwA2 TYR 175 HE2 -0.02 0.00 -0.23 -0.04 6.85 6.56 1ajwA2 ASN 176 H -0.06 0.23 0.11 -0.55 8.53 8.26 1ajwA2 ASN 176 HA -0.14 -0.02 0.32 -0.75 4.76 4.17 1ajwA2 ASN 176 HB2 0.00 0.11 -0.05 -0.04 2.88 2.90 1ajwA2 ASN 176 HB3 -0.06 -0.08 -0.08 -0.04 2.79 2.53 1ajwA2 ASN 176 HD21 -0.08 -0.02 -0.18 -0.04 7.03 6.72 1ajwA2 ASN 176 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.56 1ajwA2 ILE 177 H -0.53 0.65 0.33 -0.55 8.25 8.15 1ajwA2 ILE 177 HA -0.32 0.32 1.03 -0.75 4.18 4.46 1ajwA2 ILE 177 HB -2.73 -0.05 0.31 -0.04 1.89 -0.61 1ajwA2 ILE 177 HG12 -0.83 0.25 -0.01 -0.04 1.49 0.86 1ajwA2 ILE 177 HG13 -1.92 -0.08 -0.07 -0.04 1.21 -0.90 1ajwA2 ILE 177 HG23 -0.24 -0.03 -0.08 -0.04 0.93 0.53 1ajwA2 ILE 177 HD13 -0.24 0.00 -0.13 -0.04 0.88 0.48 1ajwA2 LYS 178 H -0.10 0.49 0.28 -0.55 8.42 8.54 1ajwA2 LYS 178 HA -0.33 0.22 0.89 -0.75 4.32 4.34 1ajwA2 LYS 178 HB2 -0.33 -0.02 0.13 -0.04 1.87 1.60 1ajwA2 LYS 178 HB3 -0.25 -0.07 0.16 -0.04 1.79 1.59 1ajwA2 LYS 178 HG2 -0.44 -0.04 -0.04 -0.04 1.46 0.89 1ajwA2 LYS 178 HG3 -0.29 0.22 0.09 -0.04 1.46 1.44 1ajwA2 LYS 178 HD2 -0.23 0.04 -0.07 -0.04 1.69 1.38 1ajwA2 LYS 178 HD3 -0.32 -0.07 -0.07 -0.04 1.68 1.17 1ajwA2 LYS 178 HE2 -0.54 0.01 -0.05 -0.04 2.99 2.37 1ajwA2 LYS 178 HE3 -0.43 -0.01 -0.06 -0.04 2.99 2.45 1ajwA2 SER 179 H -0.67 0.33 0.26 -0.55 8.46 7.83 1ajwA2 SER 179 HA -0.20 0.24 0.97 -0.75 4.49 4.75 1ajwA2 SER 179 HB2 -0.24 -0.01 -0.03 -0.04 3.95 3.63 1ajwA2 SER 179 HB3 -1.69 -0.12 0.10 -0.04 3.93 2.18 1ajwA2 ARG 180 H -0.07 0.28 0.11 -0.55 8.46 8.23 1ajwA2 ARG 180 HA 0.07 0.14 1.03 -0.75 4.34 4.82 1ajwA2 ARG 180 HB2 -0.01 0.00 -0.11 -0.04 1.90 1.74 1ajwA2 ARG 180 HB3 0.05 -0.05 0.15 -0.04 1.80 1.90 1ajwA2 ARG 180 HG2 0.06 -0.01 -0.21 -0.04 1.67 1.47 1ajwA2 ARG 180 HG3 0.08 0.04 -0.07 -0.04 1.67 1.68 1ajwA2 ARG 180 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.10 1ajwA2 ARG 180 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1ajwA2 PHE 181 H 0.47 0.70 0.46 -0.55 8.34 9.42 1ajwA2 PHE 181 HA 0.26 0.16 0.83 -0.75 4.62 5.11 1ajwA2 PHE 181 HB2 0.61 0.03 0.22 -0.04 3.15 3.96 1ajwA2 PHE 181 HB3 0.30 -0.22 0.24 -0.04 3.06 3.34 1ajwA2 PHE 181 HD2 0.32 -0.03 0.00 -0.04 7.28 7.53 1ajwA2 PHE 181 HE2 -0.17 0.08 -0.10 -0.04 7.38 7.15 1ajwA2 PHE 181 HZ -0.68 -0.03 -0.16 -0.04 7.32 6.41 1ajwA2 THR 182 H -0.23 0.55 0.46 -0.55 8.28 8.51 1ajwA2 THR 182 HA 0.10 -0.14 0.54 -0.75 4.39 4.13 1ajwA2 THR 182 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 1ajwA2 THR 182 HG23 -0.01 0.07 -0.17 -0.04 1.22 1.07 1ajwA2 ASP 183 H -0.10 0.13 0.11 -0.55 8.40 7.99 1ajwA2 ASP 183 HA -0.05 0.21 0.85 -0.75 4.63 4.88 1ajwA2 ASP 183 HB2 -0.01 0.01 -0.09 -0.04 2.71 2.58 1ajwA2 ASP 183 HB3 0.07 0.01 -0.14 -0.04 2.70 2.60 1ajwA2 ASP 184 H -0.04 0.13 0.15 -0.55 8.40 8.08 1ajwA2 ASP 184 HA -0.04 0.09 0.44 -0.75 4.63 4.36 1ajwA2 ASP 184 HB2 -0.04 0.04 0.30 -0.04 2.71 2.98 1ajwA2 ASP 184 HB3 -0.03 0.01 0.05 -0.04 2.70 2.70 1ajwA2 ASP 185 H -0.04 -0.08 0.03 -0.55 8.40 7.76 1ajwA2 ASP 185 HA -0.04 0.16 0.34 -0.75 4.63 4.34 1ajwA2 ASP 185 HB2 -0.03 -0.09 -0.34 -0.04 2.71 2.21 1ajwA2 ASP 185 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.75 1ajwA2 ARG 186 H -0.05 -0.06 0.08 -0.55 8.46 7.87 1ajwA2 ARG 186 HA -0.03 0.16 0.57 -0.75 4.34 4.29 1ajwA2 ARG 186 HB2 -0.07 -0.08 0.10 -0.04 1.90 1.81 1ajwA2 ARG 186 HB3 -0.04 0.06 0.03 -0.04 1.80 1.81 1ajwA2 ARG 186 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.61 1ajwA2 ARG 186 HG3 -0.03 -0.07 0.08 -0.04 1.67 1.62 1ajwA2 ARG 186 HD2 -0.01 0.00 0.02 -0.04 3.22 3.20 1ajwA2 ARG 186 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 1ajwA2 THR 187 H -0.10 0.03 -0.02 -0.55 8.28 7.64 1ajwA2 THR 187 HA -0.05 0.15 0.29 -0.75 4.39 4.02 1ajwA2 THR 187 HB -0.05 0.28 -0.11 -0.04 4.32 4.40 1ajwA2 THR 187 HG23 -0.20 -0.04 -0.30 -0.04 1.22 0.64 1ajwA2 ASP 188 H -0.05 0.22 0.08 -0.55 8.40 8.10 1ajwA2 ASP 188 HA -0.03 0.15 0.92 -0.75 4.63 4.91 1ajwA2 ASP 188 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 1ajwA2 ASP 188 HB3 0.05 0.04 -0.07 -0.04 2.70 2.68 1ajwA2 HIS 189 H 0.07 0.26 0.30 -0.55 8.41 8.49 1ajwA2 HIS 189 HA 0.11 0.01 0.47 -0.75 4.63 4.47 1ajwA2 HIS 189 HB2 0.16 0.14 -0.31 -0.04 3.26 3.21 1ajwA2 HIS 189 HB3 0.32 0.03 -0.14 -0.04 3.20 3.37 1ajwA2 HIS 189 HD2 -0.10 -0.01 -0.29 -0.04 6.97 6.53 1ajwA2 HIS 189 HE1 0.06 -0.02 -0.09 -0.04 7.75 7.66 1ajwA2 LEU 190 H 0.41 0.58 0.25 -0.55 8.37 9.07 1ajwA2 LEU 190 HA 0.24 0.10 0.50 -0.75 4.35 4.44 1ajwA2 LEU 190 HB2 0.23 0.15 -0.27 -0.04 1.64 1.71 1ajwA2 LEU 190 HB3 0.31 -0.11 -0.01 -0.04 1.64 1.79 1ajwA2 LEU 190 HG 0.31 -0.05 0.03 -0.04 1.64 1.89 1ajwA2 LEU 190 HD13 0.13 0.02 0.10 -0.04 0.93 1.14 1ajwA2 LEU 190 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1ajwA2 SER 191 H 0.30 0.25 0.19 -0.55 8.46 8.66 1ajwA2 SER 191 HA 0.37 0.14 0.95 -0.75 4.49 5.19 1ajwA2 SER 191 HB2 0.14 -0.05 -0.10 -0.04 3.95 3.91 1ajwA2 SER 191 HB3 0.12 -0.04 0.08 -0.04 3.93 4.06 1ajwA2 TRP 192 H -0.12 0.28 0.25 -0.55 7.97 7.84 1ajwA2 TRP 192 HA 0.17 0.19 0.85 -0.75 4.62 5.07 1ajwA2 TRP 192 HB2 0.51 -0.05 0.18 -0.04 3.23 3.83 1ajwA2 TRP 192 HB3 0.27 0.01 -0.15 -0.04 3.23 3.32 1ajwA2 TRP 192 HD1 -0.38 -0.01 -0.11 -0.04 7.22 6.67 1ajwA2 TRP 192 HE1 -0.11 0.03 -0.10 -0.04 10.20 9.97 1ajwA2 TRP 192 HE3 0.14 -0.16 -0.16 -0.04 7.59 7.36 1ajwA2 TRP 192 HZ2 0.23 0.02 -0.09 -0.04 7.44 7.55 1ajwA2 TRP 192 HZ3 0.14 0.01 -0.08 -0.04 7.13 7.17 1ajwA2 TRP 192 HH2 0.30 -0.00 -0.08 -0.04 7.19 7.37 1ajwA2 GLU 193 H 0.70 0.19 0.14 -0.55 8.60 9.08 1ajwA2 GLU 193 HA -0.19 0.30 0.70 -0.75 4.29 4.35 1ajwA2 GLU 193 HB2 -0.08 -0.02 -0.09 -0.04 2.09 1.85 1ajwA2 GLU 193 HB3 -0.09 0.15 -0.22 -0.04 1.99 1.79 1ajwA2 GLU 193 HG2 0.06 0.03 -0.12 -0.04 2.34 2.27 1ajwA2 GLU 193 HG3 0.29 -0.09 0.09 -0.04 2.34 2.59 1ajwA2 TRP 194 H -0.38 0.50 0.29 -0.55 7.97 7.85 1ajwA2 TRP 194 HA 0.15 0.14 0.83 -0.75 4.62 4.98 1ajwA2 TRP 194 HB2 -0.03 0.13 0.07 -0.04 3.23 3.35 1ajwA2 TRP 194 HB3 -0.12 -0.04 -0.06 -0.04 3.23 2.97 1ajwA2 TRP 194 HD1 0.12 -0.14 -0.03 -0.04 7.22 7.13 1ajwA2 TRP 194 HE1 0.18 -0.03 -0.05 -0.04 10.20 10.26 1ajwA2 TRP 194 HE3 0.04 0.20 -0.17 -0.04 7.59 7.62 1ajwA2 TRP 194 HZ2 0.26 -0.02 -0.09 -0.04 7.44 7.55 1ajwA2 TRP 194 HZ3 0.40 -0.01 -0.05 -0.04 7.13 7.43 1ajwA2 TRP 194 HH2 0.24 0.01 -0.09 -0.04 7.19 7.30 1ajwA2 ASN 195 H 0.19 0.34 0.16 -0.55 8.53 8.67 1ajwA2 ASN 195 HA -0.08 0.07 0.43 -0.75 4.76 4.43 1ajwA2 ASN 195 HB2 0.07 0.27 0.17 -0.04 2.88 3.34 1ajwA2 ASN 195 HB3 0.04 -0.09 -0.10 -0.04 2.79 2.60 1ajwA2 ASN 195 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.90 1ajwA2 ASN 195 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.63 1ajwA2 LEU 196 H 0.01 0.20 0.11 -0.55 8.37 8.14 1ajwA2 LEU 196 HA 0.27 0.09 0.97 -0.75 4.35 4.93 1ajwA2 LEU 196 HB2 -0.20 0.01 -0.04 -0.04 1.64 1.37 1ajwA2 LEU 196 HB3 0.00 0.03 0.29 -0.04 1.64 1.92 1ajwA2 LEU 196 HG 0.06 0.10 -0.22 -0.04 1.64 1.54 1ajwA2 LEU 196 HD13 0.47 -0.03 -0.00 -0.04 0.93 1.33 1ajwA2 LEU 196 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1ajwA2 THR 197 H 0.16 0.21 -0.06 -0.55 8.28 8.04 1ajwA2 THR 197 HA 0.13 0.18 0.51 -0.75 4.39 4.45 1ajwA2 THR 197 HB 0.12 0.03 -0.27 -0.04 4.32 4.15 1ajwA2 THR 197 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.10 1ajwA2 ILE 198 H 0.10 0.34 0.38 -0.55 8.25 8.52 1ajwA2 ILE 198 HA -0.08 0.02 0.78 -0.75 4.18 4.14 1ajwA2 ILE 198 HB 0.00 -0.02 0.23 -0.04 1.89 2.06 1ajwA2 ILE 198 HG12 -0.10 0.17 -0.12 -0.04 1.49 1.40 1ajwA2 ILE 198 HG13 -0.50 0.08 -0.02 -0.04 1.21 0.74 1ajwA2 ILE 198 HG23 -0.15 -0.00 -0.27 -0.04 0.93 0.47 1ajwA2 ILE 198 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.43 1ajwA2 LYS 199 H -0.12 0.13 -0.10 -0.55 8.42 7.78 1ajwA2 LYS 199 HA 0.01 0.14 0.63 -0.75 4.32 4.35 1ajwA2 LYS 199 HB2 0.04 0.13 -0.36 -0.04 1.87 1.63 1ajwA2 LYS 199 HB3 0.03 -0.18 0.05 -0.04 1.79 1.65 1ajwA2 LYS 199 HG2 0.04 -0.09 0.17 -0.04 1.46 1.53 1ajwA2 LYS 199 HG3 0.05 0.12 0.04 -0.04 1.46 1.63 1ajwA2 LYS 199 HD2 0.10 -0.11 -0.15 -0.04 1.69 1.49 1ajwA2 LYS 199 HD3 0.07 0.03 -0.01 -0.04 1.68 1.72 1ajwA2 LYS 199 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1ajwA2 LYS 199 HE3 0.10 0.03 -0.10 -0.04 2.99 2.98 1ajwA2 LYS 200 H 0.02 0.14 0.18 -0.55 8.42 8.21 1ajwA2 LYS 200 HA -0.03 0.11 0.98 -0.75 4.32 4.63 1ajwA2 LYS 200 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 1ajwA2 LYS 200 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 1ajwA2 LYS 200 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1ajwA2 LYS 200 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 1ajwA2 LYS 200 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1ajwA2 LYS 200 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 1ajwA2 LYS 200 HE2 0.04 0.03 -0.17 -0.04 2.99 2.85 1ajwA2 LYS 200 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 1ajwA2 GLU 201 H 0.07 0.01 0.01 -0.55 8.60 8.15 1ajwA2 GLU 201 HA 0.17 0.13 0.54 -0.75 4.29 4.38 1ajwA2 GLU 201 HB2 0.10 0.11 0.14 -0.04 2.09 2.41 1ajwA2 GLU 201 HB3 0.07 0.13 -0.20 -0.04 1.99 1.95 1ajwA2 GLU 201 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.22 1ajwA2 GLU 201 HG3 0.09 -0.03 0.07 -0.04 2.34 2.43 1ajwA2 TRP 202 H 0.41 0.14 -0.10 -0.55 7.97 7.88 1ajwA2 TRP 202 HA 0.02 0.11 0.39 -0.75 4.62 4.38 1ajwA2 TRP 202 HB2 0.02 0.11 0.02 -0.04 3.23 3.34 1ajwA2 TRP 202 HB3 0.02 0.03 -0.28 -0.04 3.23 2.96 1ajwA2 TRP 202 HD1 0.01 -0.27 -0.11 -0.04 7.22 6.81 1ajwA2 TRP 202 HE1 0.01 0.01 -0.15 -0.04 10.20 10.03 1ajwA2 TRP 202 HE3 -0.00 0.31 0.12 -0.04 7.59 7.98 1ajwA2 TRP 202 HZ2 0.02 -0.07 -0.15 -0.04 7.44 7.20 1ajwA2 TRP 202 HZ3 -0.05 0.07 -0.01 -0.04 7.13 7.10 1ajwA2 TRP 202 HH2 -0.00 0.00 -0.09 -0.04 7.19 7.06 1ajwA2 LYS 203 H 0.37 -0.07 -0.64 -0.55 8.42 7.54 1ajwA2 LYS 203 HA -0.09 0.15 0.52 -0.75 4.32 4.15 1ajwA2 LYS 203 HB2 -0.81 0.01 -0.31 -0.04 1.87 0.72 1ajwA2 LYS 203 HB3 -0.13 -0.11 0.08 -0.04 1.79 1.59 1ajwA2 LYS 203 HG2 -0.20 -0.04 0.11 -0.04 1.46 1.29 1ajwA2 LYS 203 HG3 -0.13 -0.11 0.09 -0.04 1.46 1.27 1ajwA2 LYS 203 HD2 -0.36 0.04 -0.05 -0.04 1.69 1.27 1ajwA2 LYS 203 HD3 -0.41 0.16 -0.42 -0.04 1.68 0.96 1ajwA2 LYS 203 HE2 -0.12 -0.08 -0.03 -0.04 2.99 2.72 1ajwA2 LYS 203 HE3 -0.16 -0.02 -0.06 -0.04 2.99 2.71 1ajwA2 ASP 204 H 0.08 0.34 -0.17 -0.55 8.40 8.10 1ajwA2 ASP 204 HA 0.04 0.21 0.49 -0.75 4.63 4.62 1ajwA2 ASP 204 HB2 0.11 -0.12 -0.08 -0.04 2.71 2.58 1ajwA2 ASP 204 HB3 0.06 0.03 0.05 -0.04 2.70 2.80