============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 6 1.000 16.744 34.922 56.915 -99.200 -91.000 PHE 11 1.000 29.248 40.237 62.449 -99.200 -91.000 PHE 23 1.000 37.529 37.907 77.995 -99.200 -91.000 TYR 46 0.840 33.822 35.274 80.890 -99.200 -91.000 TYR 47 0.840 33.283 45.581 77.093 -99.200 -91.000 PHE 53 1.000 41.471 45.618 61.589 -99.200 -91.000 TYR 63 0.840 31.677 49.188 71.368 -99.200 -91.000 TYR 65 0.840 28.667 44.499 78.265 -99.200 -91.000 TYR 66 0.840 30.408 36.876 74.524 -99.200 -91.000 HIS 67 0.900 23.833 34.365 82.314 -99.200 -91.000 TYR 73 0.840 38.073 30.065 80.835 -99.200 -91.000 PHE 84 1.000 27.591 30.451 66.360 -99.200 -91.000 TYR 86 0.840 35.533 28.416 74.081 -99.200 -91.000 PHE 97 1.000 15.271 32.534 70.508 -99.200 -91.000 PHE 101 1.000 15.581 44.662 68.207 -99.200 -91.000 PHE 102 1.000 19.450 46.325 59.915 -99.200 -91.000 TYR 126 0.840 23.952 43.320 63.358 -99.200 -91.000 HIS 127 0.900 21.644 44.656 71.165 -99.200 -91.000 PHE 130 1.000 24.562 36.024 68.643 -99.200 -91.000 TYR 131 0.840 17.106 35.536 73.314 -99.200 -91.000 PHE 138 1.000 24.494 32.590 73.595 -99.200 -91.000 PHE 145 1.000 28.448 45.746 60.884 -99.200 -91.000 HIS 146 0.900 35.042 51.991 56.862 -99.200 -91.000 TYR 147 0.840 30.572 55.825 54.668 -99.200 -91.000 HIS 149 0.900 36.857 49.309 54.560 -99.200 -91.000 PHE 152 1.000 25.773 44.968 56.740 -99.200 -91.000 TYR 153 0.840 22.131 37.470 49.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ooiA1 ASN 73 HA -0.07 -0.05 0.10 -0.75 4.76 3.99 2ooiA1 ASN 73 HB2 -0.06 -0.01 0.04 -0.04 2.88 2.80 2ooiA1 ASN 73 HB3 -0.07 -0.05 0.05 -0.04 2.79 2.68 2ooiA1 ASN 73 HD21 -0.09 -0.01 -0.01 -0.04 7.03 6.87 2ooiA1 ASN 73 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.63 2ooiA1 ARG 74 H -0.09 0.15 0.05 -0.55 8.46 8.02 2ooiA1 ARG 74 HA -0.16 0.22 0.85 -0.75 4.34 4.49 2ooiA1 ARG 74 HB2 -0.09 -0.06 -0.43 -0.04 1.90 1.27 2ooiA1 ARG 74 HB3 -0.06 -0.05 -0.24 -0.04 1.80 1.41 2ooiA1 ARG 74 HG2 0.04 -0.06 -0.64 -0.04 1.67 0.96 2ooiA1 ARG 74 HG3 -0.10 0.05 -0.52 -0.04 1.67 1.06 2ooiA1 ARG 74 HD2 -0.05 0.04 -0.24 -0.04 3.22 2.93 2ooiA1 ARG 74 HD3 -0.04 -0.07 -0.20 -0.04 3.22 2.88 2ooiA1 ILE 75 H -0.33 0.73 0.36 -0.55 8.25 8.45 2ooiA1 ILE 75 HA -0.16 0.04 0.58 -0.75 4.18 3.88 2ooiA1 ILE 75 HB -0.77 0.02 0.12 -0.04 1.89 1.21 2ooiA1 ILE 75 HG12 -0.35 -0.03 -0.03 -0.04 1.49 1.04 2ooiA1 ILE 75 HG13 -0.40 0.04 0.07 -0.04 1.21 0.88 2ooiA1 ILE 75 HG23 -0.37 -0.02 -0.22 -0.04 0.93 0.28 2ooiA1 ILE 75 HD13 -0.68 -0.01 -0.04 -0.04 0.88 0.10 2ooiA1 ASN 76 H -0.01 0.17 0.21 -0.55 8.53 8.35 2ooiA1 ASN 76 HA 0.10 0.29 1.03 -0.75 4.76 5.43 2ooiA1 ASN 76 HB2 0.15 0.07 0.03 -0.04 2.88 3.09 2ooiA1 ASN 76 HB3 0.10 0.03 0.16 -0.04 2.79 3.03 2ooiA1 ASN 76 HD21 0.15 -0.04 0.00 -0.04 7.03 7.10 2ooiA1 ASN 76 HD22 0.14 0.07 -0.00 -0.04 7.74 7.91 2ooiA1 VAL 77 H 0.09 0.32 0.26 -0.55 8.24 8.35 2ooiA1 VAL 77 HA 0.20 0.15 0.38 -0.75 4.13 4.11 2ooiA1 VAL 77 HB 0.16 -0.00 -0.06 -0.04 2.12 2.17 2ooiA1 VAL 77 HG13 0.30 0.01 -0.05 -0.04 0.97 1.18 2ooiA1 VAL 77 HG23 0.07 0.02 -0.06 -0.04 0.95 0.93 2ooiA1 PHE 78 H 0.23 0.01 0.00 -0.55 8.34 8.03 2ooiA1 PHE 78 HA 0.04 0.02 0.20 -0.75 4.62 4.12 2ooiA1 PHE 78 HB2 -0.01 -0.03 0.18 -0.04 3.15 3.25 2ooiA1 PHE 78 HB3 0.03 -0.15 0.09 -0.04 3.06 2.99 2ooiA1 PHE 78 HD2 0.01 -0.02 0.01 -0.04 7.28 7.24 2ooiA1 PHE 78 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 2ooiA1 PHE 78 HZ -0.01 -0.09 0.02 -0.04 7.32 7.20 2ooiA1 LYS 79 H 0.20 0.04 -0.03 -0.55 8.42 8.07 2ooiA1 LYS 79 HA 0.09 0.00 0.25 -0.75 4.32 3.91 2ooiA1 LYS 79 HB2 0.16 -0.12 -0.36 -0.04 1.87 1.51 2ooiA1 LYS 79 HB3 0.15 0.06 -0.23 -0.04 1.79 1.73 2ooiA1 LYS 79 HG2 0.08 0.10 -0.08 -0.04 1.46 1.52 2ooiA1 LYS 79 HG3 0.05 -0.04 -0.14 -0.04 1.46 1.28 2ooiA1 LYS 79 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 2ooiA1 LYS 79 HD3 0.12 -0.10 -0.03 -0.04 1.68 1.63 2ooiA1 LYS 79 HE2 0.06 0.08 0.11 -0.04 2.99 3.21 2ooiA1 LYS 79 HE3 0.05 0.03 0.06 -0.04 2.99 3.08 2ooiA1 THR 80 H 0.08 0.10 0.17 -0.55 8.28 8.09 2ooiA1 THR 80 HA 0.17 0.20 0.27 -0.75 4.39 4.28 2ooiA1 THR 80 HB 0.22 0.01 0.13 -0.04 4.32 4.64 2ooiA1 THR 80 HG23 0.45 -0.02 -0.23 -0.04 1.22 1.38 2ooiA1 ASN 81 H 0.10 0.31 -0.39 -0.55 8.53 8.01 2ooiA1 ASN 81 HA -1.18 0.15 0.61 -0.75 4.76 3.59 2ooiA1 ASN 81 HB2 -0.06 0.08 -0.12 -0.04 2.88 2.73 2ooiA1 ASN 81 HB3 -0.33 -0.05 0.10 -0.04 2.79 2.48 2ooiA1 ASN 81 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2ooiA1 ASN 81 HD22 -0.74 -0.04 0.12 -0.04 7.74 7.04 2ooiA1 GLY 82 H -0.90 0.06 0.04 -0.55 8.43 7.08 2ooiA1 GLY 82 HA2 -0.04 0.20 0.67 -0.51 4.01 4.33 2ooiA1 GLY 82 HA3 -0.02 -0.13 0.29 -0.51 4.01 3.64 2ooiA1 PHE 83 H -0.06 0.15 0.03 -0.55 8.34 7.91 2ooiA1 PHE 83 HA 0.03 0.21 0.37 -0.75 4.62 4.48 2ooiA1 PHE 83 HB2 0.03 -0.06 0.01 -0.04 3.15 3.09 2ooiA1 PHE 83 HB3 0.03 0.06 -0.08 -0.04 3.06 3.03 2ooiA1 PHE 83 HD2 0.05 0.02 -0.19 -0.04 7.28 7.11 2ooiA1 PHE 83 HE2 -0.00 0.05 -0.15 -0.04 7.38 7.24 2ooiA1 PHE 83 HZ -0.13 0.02 -0.15 -0.04 7.32 7.02 2ooiA1 SER 84 H 0.12 0.01 -0.16 -0.55 8.46 7.88 2ooiA1 SER 84 HA 0.08 0.11 0.40 -0.75 4.49 4.32 2ooiA1 SER 84 HB2 0.05 0.08 -0.04 -0.04 3.95 4.00 2ooiA1 SER 84 HB3 0.06 0.07 0.03 -0.04 3.93 4.05 2ooiA1 LYS 85 H 0.04 0.29 -0.85 -0.55 8.42 7.34 2ooiA1 LYS 85 HA 0.02 0.18 0.77 -0.75 4.32 4.54 2ooiA1 LYS 85 HB2 -0.09 0.05 0.11 -0.04 1.87 1.90 2ooiA1 LYS 85 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2ooiA1 LYS 85 HG2 -0.05 -0.21 -0.11 -0.04 1.46 1.05 2ooiA1 LYS 85 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.40 2ooiA1 LYS 85 HD2 0.04 0.09 -0.68 -0.04 1.69 1.10 2ooiA1 LYS 85 HD3 0.07 -0.11 -0.16 -0.04 1.68 1.44 2ooiA1 LYS 85 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2ooiA1 LYS 85 HE3 0.04 0.08 -0.06 -0.04 2.99 3.01 2ooiA1 SER 86 H 0.04 0.34 -0.31 -0.55 8.46 7.98 2ooiA1 SER 86 HA 0.03 0.24 0.81 -0.75 4.49 4.82 2ooiA1 SER 86 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 2ooiA1 SER 86 HB3 -0.01 0.11 0.11 -0.04 3.93 4.10 2ooiA1 ARG 91 HA -0.01 -0.06 0.26 -0.75 4.34 3.77 2ooiA1 ARG 91 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2ooiA1 ARG 91 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.66 2ooiA1 ARG 91 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 2ooiA1 ARG 91 HG3 -0.01 0.00 0.15 -0.04 1.67 1.76 2ooiA1 ARG 91 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2ooiA1 ARG 91 HD3 -0.02 -0.03 -1.01 -0.04 3.22 2.13 2ooiA1 MET 92 H 0.02 0.16 0.20 -0.55 8.47 8.29 2ooiA1 MET 92 HA 0.04 0.25 0.63 -0.75 4.52 4.70 2ooiA1 MET 92 HB2 0.05 -0.03 0.14 -0.04 2.15 2.26 2ooiA1 MET 92 HB3 0.07 -0.01 0.04 -0.04 2.03 2.08 2ooiA1 MET 92 HG2 0.03 0.02 -0.07 -0.04 2.63 2.57 2ooiA1 MET 92 HG3 0.05 0.03 -0.03 -0.04 2.56 2.57 2ooiA1 MET 92 HE3 0.10 0.02 0.01 -0.04 2.10 2.20 2ooiA1 THR 93 H 0.10 0.48 0.41 -0.55 8.28 8.72 2ooiA1 THR 93 HA 0.03 0.13 0.49 -0.75 4.39 4.29 2ooiA1 THR 93 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 2ooiA1 THR 93 HG23 -0.01 0.01 -0.29 -0.04 1.22 0.89 2ooiA1 SER 94 H 0.03 0.27 0.22 -0.55 8.46 8.43 2ooiA1 SER 94 HA 0.19 0.29 1.10 -0.75 4.49 5.30 2ooiA1 SER 94 HB2 0.02 0.12 0.07 -0.04 3.95 4.11 2ooiA1 SER 94 HB3 0.03 -0.04 -0.14 -0.04 3.93 3.73 2ooiA1 LYS 95 H 0.20 0.56 0.30 -0.55 8.42 8.92 2ooiA1 LYS 95 HA 0.04 0.15 0.78 -0.75 4.32 4.53 2ooiA1 LYS 95 HB2 0.23 -0.02 0.21 -0.04 1.87 2.25 2ooiA1 LYS 95 HB3 0.08 0.01 0.02 -0.04 1.79 1.87 2ooiA1 LYS 95 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 2ooiA1 LYS 95 HG3 0.05 -0.00 -0.02 -0.04 1.46 1.45 2ooiA1 LYS 95 HD2 0.09 -0.00 0.00 -0.04 1.69 1.74 2ooiA1 LYS 95 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 2ooiA1 LYS 95 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2ooiA1 LYS 95 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2ooiA1 VAL 96 H 0.00 0.18 -0.01 -0.55 8.24 7.87 2ooiA1 VAL 96 HA -0.01 0.08 0.80 -0.75 4.13 4.25 2ooiA1 VAL 96 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2ooiA1 VAL 96 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 2ooiA1 VAL 96 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.74 2ooiA1 LEU 97 H -0.01 0.67 0.45 -0.55 8.37 8.94 2ooiA1 LEU 97 HA 0.03 0.18 0.84 -0.75 4.35 4.65 2ooiA1 LEU 97 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2ooiA1 LEU 97 HB3 0.05 -0.03 0.00 -0.04 1.64 1.63 2ooiA1 LEU 97 HG 0.01 0.06 -0.06 -0.04 1.64 1.62 2ooiA1 LEU 97 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2ooiA1 LEU 97 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 2ooiA1 VAL 98 H -0.00 0.32 0.34 -0.55 8.24 8.34 2ooiA1 VAL 98 HA 0.07 0.22 0.70 -0.75 4.13 4.37 2ooiA1 VAL 98 HB 0.07 -0.09 -0.05 -0.04 2.12 2.01 2ooiA1 VAL 98 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 2ooiA1 VAL 98 HG23 0.16 0.02 -0.15 -0.04 0.95 0.94 2ooiA1 PHE 99 H 0.14 0.29 0.11 -0.55 8.34 8.32 2ooiA1 PHE 99 HA -0.06 0.38 0.73 -0.75 4.62 4.91 2ooiA1 PHE 99 HB2 -0.08 0.02 0.01 -0.04 3.15 3.06 2ooiA1 PHE 99 HB3 -0.04 -0.06 0.08 -0.04 3.06 2.99 2ooiA1 PHE 99 HD2 -0.08 0.00 -0.19 -0.04 7.28 6.98 2ooiA1 PHE 99 HE2 -0.19 0.03 -0.22 -0.04 7.38 6.96 2ooiA1 PHE 99 HZ -0.93 -0.00 -0.38 -0.04 7.32 5.97 2ooiA1 LYS 100 H -0.56 0.72 0.31 -0.55 8.42 8.33 2ooiA1 LYS 100 HA -0.04 0.08 0.63 -0.75 4.32 4.24 2ooiA1 LYS 100 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 2ooiA1 LYS 100 HB3 0.04 0.09 -0.19 -0.04 1.79 1.69 2ooiA1 LYS 100 HG2 0.12 -0.06 -0.18 -0.04 1.46 1.31 2ooiA1 LYS 100 HG3 0.04 -0.03 -0.29 -0.04 1.46 1.15 2ooiA1 LYS 100 HD2 0.03 0.06 -0.10 -0.04 1.69 1.64 2ooiA1 LYS 100 HD3 0.06 0.01 -0.09 -0.04 1.68 1.61 2ooiA1 LYS 100 HE2 0.09 -0.04 -0.12 -0.04 2.99 2.88 2ooiA1 LYS 100 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 2ooiA1 GLU 101 H 0.02 0.18 0.19 -0.55 8.60 8.44 2ooiA1 GLU 101 HA -0.11 0.21 0.89 -0.75 4.29 4.53 2ooiA1 GLU 101 HB2 0.12 -0.04 0.09 -0.04 2.09 2.22 2ooiA1 GLU 101 HB3 0.02 -0.01 0.17 -0.04 1.99 2.12 2ooiA1 GLU 101 HG2 -0.11 0.03 -0.13 -0.04 2.34 2.09 2ooiA1 GLU 101 HG3 -0.40 0.03 -0.02 -0.04 2.34 1.91 2ooiA1 MET 102 H -0.05 0.79 0.31 -0.55 8.47 8.97 2ooiA1 MET 102 HA -0.01 0.12 0.98 -0.75 4.52 4.86 2ooiA1 MET 102 HB2 0.04 -0.02 -0.04 -0.04 2.15 2.08 2ooiA1 MET 102 HB3 0.01 0.10 -0.07 -0.04 2.03 2.02 2ooiA1 MET 102 HG2 0.02 0.02 -0.22 -0.04 2.63 2.41 2ooiA1 MET 102 HG3 0.06 -0.01 -0.29 -0.04 2.56 2.28 2ooiA1 MET 102 HE3 -0.02 0.04 -0.01 -0.04 2.10 2.07 2ooiA1 ALA 103 H -0.01 0.14 0.10 -0.55 8.40 8.08 2ooiA1 ALA 103 HA -0.02 0.05 0.40 -0.75 4.34 4.02 2ooiA1 ALA 103 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2ooiA1 THR 104 H -0.02 0.03 -0.18 -0.55 8.28 7.56 2ooiA1 THR 104 HA -0.03 0.60 0.92 -0.75 4.39 5.12 2ooiA1 THR 104 HB -0.03 -0.12 0.04 -0.04 4.32 4.17 2ooiA1 THR 104 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.12 2ooiA1 PRO 105 HA -0.05 0.05 0.47 -0.51 4.44 4.40 2ooiA1 PRO 105 HB2 -0.14 0.01 -0.25 -0.04 2.28 1.87 2ooiA1 PRO 105 HB3 -0.10 -0.04 -0.06 -0.04 2.02 1.77 2ooiA1 PRO 105 HG2 -0.09 0.03 -0.11 -0.04 2.03 1.82 2ooiA1 PRO 105 HG3 -0.06 0.11 -0.08 -0.04 2.03 1.96 2ooiA1 PRO 105 HD2 -0.06 -0.02 0.09 -0.04 3.68 3.66 2ooiA1 PRO 105 HD3 -0.04 0.43 0.03 -0.04 3.65 4.03 2ooiA1 PRO 106 HA -0.11 0.10 0.44 -0.51 4.44 4.35 2ooiA1 PRO 106 HB2 -0.29 -0.21 -0.05 -0.04 2.28 1.69 2ooiA1 PRO 106 HB3 -0.16 0.06 0.09 -0.04 2.02 1.97 2ooiA1 PRO 106 HG2 -0.66 0.04 0.03 -0.04 2.03 1.41 2ooiA1 PRO 106 HG3 -0.11 0.09 0.06 -0.04 2.03 2.02 2ooiA1 PRO 106 HD2 -0.31 0.10 0.14 -0.04 3.68 3.57 2ooiA1 PRO 106 HD3 -0.06 0.21 0.15 -0.04 3.65 3.92 2ooiA1 LYS 107 H -0.10 0.15 0.14 -0.55 8.42 8.06 2ooiA1 LYS 107 HA -0.08 0.17 0.22 -0.75 4.32 3.86 2ooiA1 LYS 107 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.83 2ooiA1 LYS 107 HB3 -0.06 0.05 0.02 -0.04 1.79 1.75 2ooiA1 LYS 107 HG2 -0.05 0.06 0.01 -0.04 1.46 1.43 2ooiA1 LYS 107 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.41 2ooiA1 LYS 107 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 2ooiA1 LYS 107 HD3 -0.04 0.02 0.00 -0.04 1.68 1.61 2ooiA1 LYS 107 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2ooiA1 LYS 107 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 2ooiA1 SER 108 H -0.11 0.06 -0.13 -0.55 8.46 7.73 2ooiA1 SER 108 HA -0.09 0.09 0.39 -0.75 4.49 4.12 2ooiA1 SER 108 HB2 -0.09 0.07 -0.02 -0.04 3.95 3.86 2ooiA1 SER 108 HB3 -0.09 0.02 0.06 -0.04 3.93 3.88 2ooiA1 VAL 109 H -0.25 0.05 -0.46 -0.55 8.24 7.04 2ooiA1 VAL 109 HA -0.18 0.03 0.29 -0.75 4.13 3.51 2ooiA1 VAL 109 HB -0.38 0.16 -0.06 -0.04 2.12 1.80 2ooiA1 VAL 109 HG13 -0.24 0.01 -0.18 -0.04 0.97 0.53 2ooiA1 VAL 109 HG23 -1.18 -0.03 -0.05 -0.04 0.95 -0.34 2ooiA1 GLN 110 H -0.14 0.44 -0.32 -0.55 8.47 7.90 2ooiA1 GLN 110 HA -0.10 0.02 0.24 -0.75 4.36 3.76 2ooiA1 GLN 110 HB2 -0.08 0.06 0.05 -0.04 2.15 2.14 2ooiA1 GLN 110 HB3 -0.06 0.11 -0.22 -0.04 2.02 1.80 2ooiA1 GLN 110 HG2 -0.08 0.07 -0.37 -0.04 2.40 1.98 2ooiA1 GLN 110 HG3 -0.10 0.16 -0.29 -0.04 2.39 2.13 2ooiA1 GLN 110 HE21 -0.05 -0.13 -0.10 -0.04 6.97 6.65 2ooiA1 GLN 110 HE22 -0.07 0.37 -0.19 -0.04 7.69 7.76 2ooiA1 ASP 111 H -0.08 0.48 -0.14 -0.55 8.40 8.11 2ooiA1 ASP 111 HA -0.04 0.03 0.41 -0.75 4.63 4.28 2ooiA1 ASP 111 HB2 -0.07 0.08 0.21 -0.04 2.71 2.90 2ooiA1 ASP 111 HB3 -0.05 -0.02 0.04 -0.04 2.70 2.63 2ooiA1 GLU 112 H -0.07 0.59 -0.01 -0.55 8.60 8.57 2ooiA1 GLU 112 HA -0.02 -0.00 0.19 -0.75 4.29 3.71 2ooiA1 GLU 112 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.02 2ooiA1 GLU 112 HB3 -0.04 0.02 0.05 -0.04 1.99 1.97 2ooiA1 GLU 112 HG2 0.11 -0.07 -0.04 -0.04 2.34 2.29 2ooiA1 GLU 112 HG3 0.02 0.04 -0.16 -0.04 2.34 2.19 2ooiA1 LEU 113 H -0.06 0.50 -0.40 -0.55 8.37 7.87 2ooiA1 LEU 113 HA -0.02 0.13 0.79 -0.75 4.35 4.49 2ooiA1 LEU 113 HB2 -0.10 0.11 -0.06 -0.04 1.64 1.55 2ooiA1 LEU 113 HB3 -0.07 -0.00 0.03 -0.04 1.64 1.55 2ooiA1 LEU 113 HG -0.04 -0.03 -0.18 -0.04 1.64 1.35 2ooiA1 LEU 113 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.64 2ooiA1 LEU 113 HD23 -0.05 -0.00 -0.46 -0.04 0.89 0.34 2ooiA1 GLN 114 H -0.01 0.52 -0.27 -0.55 8.47 8.16 2ooiA1 GLN 114 HA -0.00 0.05 0.41 -0.75 4.36 4.06 2ooiA1 GLN 114 HB2 0.07 0.07 -0.11 -0.04 2.15 2.14 2ooiA1 GLN 114 HB3 0.04 -0.09 0.19 -0.04 2.02 2.13 2ooiA1 GLN 114 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 2ooiA1 GLN 114 HG3 0.05 0.15 0.01 -0.04 2.39 2.56 2ooiA1 GLN 114 HE21 0.19 -0.02 0.02 -0.04 6.97 7.12 2ooiA1 GLN 114 HE22 0.11 0.00 0.01 -0.04 7.69 7.77 2ooiA1 LEU 115 H -0.06 0.77 0.09 -0.55 8.37 8.62 2ooiA1 LEU 115 HA -0.08 0.13 0.84 -0.75 4.35 4.48 2ooiA1 LEU 115 HB2 -0.12 -0.02 -0.03 -0.04 1.64 1.43 2ooiA1 LEU 115 HB3 -0.11 0.11 0.01 -0.04 1.64 1.60 2ooiA1 LEU 115 HG -0.30 -0.05 -0.05 -0.04 1.64 1.21 2ooiA1 LEU 115 HD13 -0.60 0.10 -0.18 -0.04 0.93 0.21 2ooiA1 LEU 115 HD23 -0.20 -0.02 -0.19 -0.04 0.89 0.44 2ooiA1 ASN 116 H -0.05 0.09 0.15 -0.55 8.53 8.18 2ooiA1 ASN 116 HA -0.04 0.22 0.61 -0.75 4.76 4.79 2ooiA1 ASN 116 HB2 -0.02 -0.12 0.18 -0.04 2.88 2.88 2ooiA1 ASN 116 HB3 -0.02 0.12 0.08 -0.04 2.79 2.94 2ooiA1 ASN 116 HD21 0.00 0.08 0.04 -0.04 7.03 7.11 2ooiA1 ASN 116 HD22 -0.02 -0.16 -0.12 -0.04 7.74 7.40 2ooiA1 ALA 117 H -0.03 0.13 0.12 -0.55 8.40 8.07 2ooiA1 ALA 117 HA -0.04 0.12 0.40 -0.75 4.34 4.07 2ooiA1 ALA 117 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2ooiA1 ASP 118 H -0.02 -0.07 -0.24 -0.55 8.40 7.53 2ooiA1 ASP 118 HA -0.01 0.11 0.29 -0.75 4.63 4.26 2ooiA1 ASP 118 HB2 -0.00 0.02 0.02 -0.04 2.71 2.70 2ooiA1 ASP 118 HB3 -0.00 -0.05 0.06 -0.04 2.70 2.67 2ooiA1 ASP 119 H -0.02 0.03 -0.09 -0.55 8.40 7.77 2ooiA1 ASP 119 HA 0.01 0.14 0.57 -0.75 4.63 4.60 2ooiA1 ASP 119 HB2 0.08 -0.05 0.11 -0.04 2.71 2.80 2ooiA1 ASP 119 HB3 0.04 -0.03 0.04 -0.04 2.70 2.70 2ooiA1 THR 120 H 0.02 -0.01 0.20 -0.55 8.28 7.94 2ooiA1 THR 120 HA -0.04 0.34 0.17 -0.75 4.39 4.11 2ooiA1 THR 120 HB -0.06 -0.12 0.12 -0.04 4.32 4.23 2ooiA1 THR 120 HG23 -0.17 0.01 -0.13 -0.04 1.22 0.89 2ooiA1 VAL 121 H -0.05 0.48 0.29 -0.55 8.24 8.42 2ooiA1 VAL 121 HA 0.04 0.19 1.03 -0.75 4.13 4.63 2ooiA1 VAL 121 HB 0.20 0.02 0.05 -0.04 2.12 2.35 2ooiA1 VAL 121 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 2ooiA1 VAL 121 HG23 0.09 -0.02 -0.11 -0.04 0.95 0.87 2ooiA1 TYR 122 H 0.25 0.55 0.36 -0.55 8.29 8.90 2ooiA1 TYR 122 HA -0.11 0.21 1.05 -0.75 4.56 4.96 2ooiA1 TYR 122 HB2 0.19 -0.07 0.08 -0.04 3.06 3.22 2ooiA1 TYR 122 HB3 -0.23 0.03 -0.08 -0.04 2.98 2.66 2ooiA1 TYR 122 HD2 -0.05 0.01 -0.20 -0.04 7.15 6.87 2ooiA1 TYR 122 HE2 0.03 0.05 -0.16 -0.04 6.85 6.73 2ooiA1 TYR 123 H -0.09 0.86 0.38 -0.55 8.29 8.89 2ooiA1 TYR 123 HA -0.30 0.37 1.12 -0.75 4.56 4.99 2ooiA1 TYR 123 HB2 -0.18 -0.00 0.01 -0.04 3.06 2.84 2ooiA1 TYR 123 HB3 -0.13 -0.03 0.05 -0.04 2.98 2.82 2ooiA1 TYR 123 HD2 -0.85 0.01 -0.14 -0.04 7.15 6.12 2ooiA1 TYR 123 HE2 -0.09 -0.03 -0.10 -0.04 6.85 6.59 2ooiA1 LEU 124 H -0.84 0.62 0.33 -0.55 8.37 7.93 2ooiA1 LEU 124 HA -0.28 0.30 1.00 -0.75 4.35 4.61 2ooiA1 LEU 124 HB2 0.14 -0.03 -0.14 -0.04 1.64 1.57 2ooiA1 LEU 124 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2ooiA1 LEU 124 HG -0.07 -0.02 -0.31 -0.04 1.64 1.20 2ooiA1 LEU 124 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 2ooiA1 LEU 124 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 2ooiA1 GLU 125 H -0.24 0.65 0.40 -0.55 8.60 8.86 2ooiA1 GLU 125 HA -0.24 0.36 1.15 -0.75 4.29 4.80 2ooiA1 GLU 125 HB2 -0.14 -0.00 -0.01 -0.04 2.09 1.90 2ooiA1 GLU 125 HB3 -0.03 -0.20 0.26 -0.04 1.99 1.98 2ooiA1 GLU 125 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.19 2ooiA1 GLU 125 HG3 0.13 0.06 0.06 -0.04 2.34 2.54 2ooiA1 ARG 126 H -0.21 0.66 0.43 -0.55 8.46 8.79 2ooiA1 ARG 126 HA -0.06 0.21 1.24 -0.75 4.34 4.97 2ooiA1 ARG 126 HB2 -0.10 -0.04 0.05 -0.04 1.90 1.76 2ooiA1 ARG 126 HB3 -0.05 0.07 -0.21 -0.04 1.80 1.56 2ooiA1 ARG 126 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.57 2ooiA1 ARG 126 HG3 -0.06 -0.10 -0.29 -0.04 1.67 1.19 2ooiA1 ARG 126 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 2ooiA1 ARG 126 HD3 -0.03 0.24 -0.05 -0.04 3.22 3.34 2ooiA1 LEU 127 H -0.01 0.66 0.37 -0.55 8.37 8.85 2ooiA1 LEU 127 HA -0.15 0.18 1.02 -0.75 4.35 4.64 2ooiA1 LEU 127 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 2ooiA1 LEU 127 HB3 0.10 -0.09 0.24 -0.04 1.64 1.85 2ooiA1 LEU 127 HG -0.38 0.03 -0.01 -0.04 1.64 1.24 2ooiA1 LEU 127 HD13 -0.13 0.05 -0.01 -0.04 0.93 0.80 2ooiA1 LEU 127 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 2ooiA1 ARG 128 H -0.19 0.67 0.40 -0.55 8.46 8.79 2ooiA1 ARG 128 HA 0.07 0.32 1.26 -0.75 4.34 5.23 2ooiA1 ARG 128 HB2 -0.02 -0.08 0.04 -0.04 1.90 1.80 2ooiA1 ARG 128 HB3 0.06 0.06 0.10 -0.04 1.80 1.98 2ooiA1 ARG 128 HG2 -0.05 -0.07 -0.40 -0.04 1.67 1.10 2ooiA1 ARG 128 HG3 -0.01 -0.03 -0.13 -0.04 1.67 1.46 2ooiA1 ARG 128 HD2 0.06 0.10 -0.04 -0.04 3.22 3.30 2ooiA1 ARG 128 HD3 0.00 0.02 -0.16 -0.04 3.22 3.04 2ooiA1 PHE 129 H 0.21 0.62 0.38 -0.55 8.34 9.00 2ooiA1 PHE 129 HA -0.02 0.19 0.93 -0.75 4.62 4.97 2ooiA1 PHE 129 HB2 -0.02 -0.04 -0.10 -0.04 3.15 2.94 2ooiA1 PHE 129 HB3 -0.04 -0.05 -0.25 -0.04 3.06 2.67 2ooiA1 PHE 129 HD2 -0.02 0.03 -0.52 -0.04 7.28 6.73 2ooiA1 PHE 129 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 2ooiA1 PHE 129 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 2ooiA1 VAL 130 H 0.05 0.78 0.22 -0.55 8.24 8.74 2ooiA1 VAL 130 HA 0.02 0.24 0.80 -0.75 4.13 4.45 2ooiA1 VAL 130 HB -0.06 0.07 0.05 -0.04 2.12 2.13 2ooiA1 VAL 130 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 2ooiA1 VAL 130 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.63 2ooiA1 ASP 131 H -0.01 0.61 0.17 -0.55 8.40 8.62 2ooiA1 ASP 131 HA -0.03 0.06 0.32 -0.75 4.63 4.23 2ooiA1 ASP 131 HB2 -0.06 0.06 -0.12 -0.04 2.71 2.54 2ooiA1 ASP 131 HB3 -0.05 -0.00 0.19 -0.04 2.70 2.80 2ooiA1 ASP 132 H 0.01 0.05 -0.46 -0.55 8.40 7.45 2ooiA1 ASP 132 HA -0.06 -0.05 0.16 -0.75 4.63 3.93 2ooiA1 ASP 132 HB2 -0.05 -0.08 -0.29 -0.04 2.71 2.24 2ooiA1 ASP 132 HB3 -0.04 0.33 0.10 -0.04 2.70 3.05 2ooiA1 ASP 133 H -0.02 0.77 -0.36 -0.55 8.40 8.24 2ooiA1 ASP 133 HA 0.02 0.13 0.90 -0.75 4.63 4.93 2ooiA1 ASP 133 HB2 -0.40 0.14 0.10 -0.04 2.71 2.50 2ooiA1 ASP 133 HB3 -1.25 0.00 -0.06 -0.04 2.70 1.35 2ooiA1 VAL 134 H 0.09 0.17 0.13 -0.55 8.24 8.07 2ooiA1 VAL 134 HA -0.64 0.05 0.39 -0.75 4.13 3.17 2ooiA1 VAL 134 HB -0.12 0.01 0.09 -0.04 2.12 2.06 2ooiA1 VAL 134 HG13 -0.12 -0.01 0.03 -0.04 0.97 0.83 2ooiA1 VAL 134 HG23 -0.47 0.01 -0.06 -0.04 0.95 0.39 2ooiA1 LEU 135 H -0.26 0.62 0.48 -0.55 8.37 8.67 2ooiA1 LEU 135 HA 0.07 0.14 0.70 -0.75 4.35 4.51 2ooiA1 LEU 135 HB2 -0.01 0.03 -0.09 -0.04 1.64 1.53 2ooiA1 LEU 135 HB3 -0.02 -0.04 -0.14 -0.04 1.64 1.39 2ooiA1 LEU 135 HG 0.22 -0.06 -0.30 -0.04 1.64 1.45 2ooiA1 LEU 135 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2ooiA1 LEU 135 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 2ooiA1 CYS 136 H -0.16 0.34 0.30 -0.55 8.50 8.43 2ooiA1 CYS 136 HA -0.08 0.14 0.46 -0.75 4.58 4.35 2ooiA1 CYS 136 HB2 -0.46 0.07 -0.04 -0.04 2.97 2.51 2ooiA1 CYS 136 HB3 -0.42 0.10 -0.01 -0.04 2.97 2.61 2ooiA1 ILE 137 H -0.17 0.43 0.34 -0.55 8.25 8.30 2ooiA1 ILE 137 HA -0.23 0.25 1.15 -0.75 4.18 4.59 2ooiA1 ILE 137 HB -0.15 0.02 0.09 -0.04 1.89 1.81 2ooiA1 ILE 137 HG12 -1.02 -0.00 -0.21 -0.04 1.49 0.22 2ooiA1 ILE 137 HG13 -0.29 0.06 0.00 -0.04 1.21 0.94 2ooiA1 ILE 137 HG23 -0.16 0.00 0.04 -0.04 0.93 0.78 2ooiA1 ILE 137 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2ooiA1 GLU 138 H -0.34 0.67 0.39 -0.55 8.60 8.77 2ooiA1 GLU 138 HA -0.25 0.26 1.05 -0.75 4.29 4.59 2ooiA1 GLU 138 HB2 -0.18 -0.01 -0.15 -0.04 2.09 1.72 2ooiA1 GLU 138 HB3 -0.17 -0.05 0.15 -0.04 1.99 1.87 2ooiA1 GLU 138 HG2 -0.13 -0.02 -0.22 -0.04 2.34 1.93 2ooiA1 GLU 138 HG3 -0.14 0.05 -0.11 -0.04 2.34 2.10 2ooiA1 TYR 139 H -0.03 0.86 0.41 -0.55 8.29 8.98 2ooiA1 TYR 139 HA -0.11 0.20 1.12 -0.75 4.56 5.02 2ooiA1 TYR 139 HB2 0.09 -0.04 0.33 -0.04 3.06 3.40 2ooiA1 TYR 139 HB3 0.19 -0.01 0.10 -0.04 2.98 3.22 2ooiA1 TYR 139 HD2 0.12 0.05 -0.02 -0.04 7.15 7.26 2ooiA1 TYR 139 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 2ooiA1 SER 140 H -0.26 0.80 0.38 -0.55 8.46 8.83 2ooiA1 SER 140 HA -0.12 0.30 1.17 -0.75 4.49 5.09 2ooiA1 SER 140 HB2 -0.11 -0.02 0.07 -0.04 3.95 3.84 2ooiA1 SER 140 HB3 -0.58 0.01 -0.10 -0.04 3.93 3.23 2ooiA1 TYR 141 H -0.02 0.69 0.40 -0.55 8.29 8.82 2ooiA1 TYR 141 HA 0.03 0.37 1.13 -0.75 4.56 5.34 2ooiA1 TYR 141 HB2 -0.03 -0.02 0.20 -0.04 3.06 3.17 2ooiA1 TYR 141 HB3 0.01 0.03 -0.00 -0.04 2.98 2.98 2ooiA1 TYR 141 HD2 0.07 0.09 -0.06 -0.04 7.15 7.22 2ooiA1 TYR 141 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 2ooiA1 TYR 142 H 0.31 0.57 0.32 -0.55 8.29 8.94 2ooiA1 TYR 142 HA 0.20 0.45 1.22 -0.75 4.56 5.67 2ooiA1 TYR 142 HB2 0.32 -0.13 0.00 -0.04 3.06 3.21 2ooiA1 TYR 142 HB3 0.26 0.07 -0.07 -0.04 2.98 3.21 2ooiA1 TYR 142 HD2 0.16 0.07 -0.15 -0.04 7.15 7.19 2ooiA1 TYR 142 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.61 2ooiA1 HIS 143 H 0.41 0.65 0.28 -0.55 8.41 9.21 2ooiA1 HIS 143 HA 0.11 0.18 0.63 -0.75 4.63 4.79 2ooiA1 HIS 143 HB2 0.12 0.13 0.17 -0.04 3.26 3.65 2ooiA1 HIS 143 HB3 0.19 -0.08 0.33 -0.04 3.20 3.60 2ooiA1 HIS 143 HD2 0.05 -0.03 0.00 -0.04 6.97 6.94 2ooiA1 HIS 143 HE1 0.05 0.07 0.04 -0.04 7.75 7.87 2ooiA1 LYS 144 H 0.18 0.56 0.27 -0.55 8.42 8.87 2ooiA1 LYS 144 HA 0.24 -0.03 0.06 -0.75 4.32 3.84 2ooiA1 LYS 144 HB2 -0.34 -0.02 -0.15 -0.04 1.87 1.32 2ooiA1 LYS 144 HB3 -0.01 0.02 0.00 -0.04 1.79 1.77 2ooiA1 LYS 144 HG2 0.07 0.07 -0.29 -0.04 1.46 1.27 2ooiA1 LYS 144 HG3 0.13 -0.06 -0.17 -0.04 1.46 1.32 2ooiA1 LYS 144 HD2 -0.28 -0.04 -0.10 -0.04 1.69 1.22 2ooiA1 LYS 144 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2ooiA1 LYS 144 HE2 0.11 0.07 -0.03 -0.04 2.99 3.10 2ooiA1 LYS 144 HE3 0.22 0.00 -0.04 -0.04 2.99 3.14 2ooiA1 GLU 145 H 0.14 0.12 -0.24 -0.55 8.60 8.08 2ooiA1 GLU 145 HA -0.01 0.09 0.39 -0.75 4.29 4.01 2ooiA1 GLU 145 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2ooiA1 GLU 145 HB3 -0.55 -0.01 0.09 -0.04 1.99 1.48 2ooiA1 GLU 145 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 2ooiA1 GLU 145 HG3 -0.08 0.05 -0.10 -0.04 2.34 2.17 2ooiA1 ILE 146 H -0.48 0.10 -0.12 -0.55 8.25 7.20 2ooiA1 ILE 146 HA -0.12 0.07 0.30 -0.75 4.18 3.67 2ooiA1 ILE 146 HB -0.02 0.04 0.14 -0.04 1.89 2.01 2ooiA1 ILE 146 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 2ooiA1 ILE 146 HG13 -0.34 -0.10 -0.00 -0.04 1.21 0.73 2ooiA1 ILE 146 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2ooiA1 ILE 146 HD13 0.11 0.01 -0.07 -0.04 0.88 0.88 2ooiA1 VAL 147 H 0.06 0.40 -0.21 -0.55 8.24 7.94 2ooiA1 VAL 147 HA -0.07 0.08 0.31 -0.75 4.13 3.68 2ooiA1 VAL 147 HB 0.21 0.00 -0.20 -0.04 2.12 2.09 2ooiA1 VAL 147 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.71 2ooiA1 VAL 147 HG23 0.24 0.01 -0.07 -0.04 0.95 1.08 2ooiA1 LYS 148 H 0.09 0.47 -0.31 -0.55 8.42 8.11 2ooiA1 LYS 148 HA 0.10 0.12 0.38 -0.75 4.32 4.16 2ooiA1 LYS 148 HB2 0.05 0.13 -0.10 -0.04 1.87 1.91 2ooiA1 LYS 148 HB3 0.07 -0.10 -0.02 -0.04 1.79 1.71 2ooiA1 LYS 148 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2ooiA1 LYS 148 HG3 -0.02 0.17 -0.31 -0.04 1.46 1.26 2ooiA1 LYS 148 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2ooiA1 LYS 148 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.55 2ooiA1 LYS 148 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 2ooiA1 LYS 148 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2ooiA1 TYR 149 H 0.20 0.59 -0.12 -0.55 8.29 8.40 2ooiA1 TYR 149 HA 0.24 -0.01 0.41 -0.75 4.56 4.45 2ooiA1 TYR 149 HB2 0.09 0.17 -0.07 -0.04 3.06 3.22 2ooiA1 TYR 149 HB3 0.10 -0.02 -0.05 -0.04 2.98 2.97 2ooiA1 TYR 149 HD2 0.07 0.02 -0.15 -0.04 7.15 7.04 2ooiA1 TYR 149 HE2 -0.02 -0.08 -0.12 -0.04 6.85 6.59 2ooiA1 LEU 150 H -0.89 0.23 0.09 -0.55 8.37 7.25 2ooiA1 LEU 150 HA -0.63 0.13 0.62 -0.75 4.35 3.72 2ooiA1 LEU 150 HB2 -1.32 -0.03 -0.10 -0.04 1.64 0.15 2ooiA1 LEU 150 HB3 -0.59 -0.01 -0.10 -0.04 1.64 0.90 2ooiA1 LEU 150 HG -0.50 -0.03 -0.07 -0.04 1.64 1.00 2ooiA1 LEU 150 HD13 -0.29 0.03 -0.09 -0.04 0.93 0.55 2ooiA1 LEU 150 HD23 -0.56 -0.01 -0.18 -0.04 0.89 0.10 2ooiA1 ASN 151 H -0.75 0.25 0.15 -0.55 8.53 7.64 2ooiA1 ASN 151 HA -0.81 0.18 0.33 -0.75 4.76 3.71 2ooiA1 ASN 151 HB2 -0.19 0.03 0.18 -0.04 2.88 2.85 2ooiA1 ASN 151 HB3 -0.25 0.17 -0.14 -0.04 2.79 2.53 2ooiA1 ASN 151 HD21 -0.08 0.05 -0.00 -0.04 7.03 6.95 2ooiA1 ASN 151 HD22 -0.04 0.12 0.02 -0.04 7.74 7.80 2ooiA1 ASP 152 H -0.47 0.23 0.13 -0.55 8.40 7.74 2ooiA1 ASP 152 HA -0.70 0.12 0.27 -0.75 4.63 3.56 2ooiA1 ASP 152 HB2 -0.12 0.07 0.02 -0.04 2.71 2.64 2ooiA1 ASP 152 HB3 -0.12 0.04 0.05 -0.04 2.70 2.63 2ooiA1 ASP 153 H -0.22 0.07 -0.08 -0.55 8.40 7.62 2ooiA1 ASP 153 HA -0.13 0.15 0.51 -0.75 4.63 4.41 2ooiA1 ASP 153 HB2 -0.12 -0.05 0.08 -0.04 2.71 2.58 2ooiA1 ASP 153 HB3 -0.10 0.08 -0.01 -0.04 2.70 2.63 2ooiA1 ILE 154 H -0.31 0.05 -0.31 -0.55 8.25 7.12 2ooiA1 ILE 154 HA -0.21 0.10 0.19 -0.75 4.18 3.51 2ooiA1 ILE 154 HB -0.54 -0.07 0.05 -0.04 1.89 1.29 2ooiA1 ILE 154 HG12 -0.19 0.05 -0.05 -0.04 1.49 1.25 2ooiA1 ILE 154 HG13 -0.20 -0.10 -0.06 -0.04 1.21 0.82 2ooiA1 ILE 154 HG23 -0.86 0.02 -0.09 -0.04 0.93 -0.04 2ooiA1 ILE 154 HD13 -0.39 0.02 -0.06 -0.04 0.88 0.41 2ooiA1 ALA 155 H -0.41 0.24 -0.34 -0.55 8.40 7.35 2ooiA1 ALA 155 HA -0.21 -0.00 0.41 -0.75 4.34 3.79 2ooiA1 ALA 155 HB3 -0.26 0.01 0.04 -0.04 1.41 1.16 2ooiA1 LYS 156 H -0.15 0.44 -0.31 -0.55 8.42 7.84 2ooiA1 LYS 156 HA -0.06 -0.02 0.52 -0.75 4.32 4.02 2ooiA1 LYS 156 HB2 -0.08 0.14 0.13 -0.04 1.87 2.02 2ooiA1 LYS 156 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.76 2ooiA1 LYS 156 HG2 -0.05 -0.09 0.08 -0.04 1.46 1.36 2ooiA1 LYS 156 HG3 -0.10 0.23 0.14 -0.04 1.46 1.69 2ooiA1 LYS 156 HD2 -0.06 0.00 0.09 -0.04 1.69 1.67 2ooiA1 LYS 156 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.64 2ooiA1 LYS 156 HE2 -0.07 -0.10 -0.09 -0.04 2.99 2.69 2ooiA1 LYS 156 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2ooiA1 GLY 157 H -0.10 0.28 -0.47 -0.55 8.43 7.60 2ooiA1 GLY 157 HA2 -0.02 0.18 0.67 -0.51 4.01 4.33 2ooiA1 GLY 157 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 2ooiA1 SER 158 H 0.01 0.15 0.09 -0.55 8.46 8.17 2ooiA1 SER 158 HA 0.03 0.09 0.70 -0.75 4.49 4.56 2ooiA1 SER 158 HB2 0.05 0.13 0.07 -0.04 3.95 4.17 2ooiA1 SER 158 HB3 0.06 0.06 0.18 -0.04 3.93 4.19 2ooiA1 ILE 159 H 0.02 0.24 0.15 -0.55 8.25 8.12 2ooiA1 ILE 159 HA -0.04 0.15 0.33 -0.75 4.18 3.86 2ooiA1 ILE 159 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 2ooiA1 ILE 159 HG12 -0.18 0.04 -0.10 -0.04 1.49 1.21 2ooiA1 ILE 159 HG13 -0.06 0.12 0.05 -0.04 1.21 1.28 2ooiA1 ILE 159 HG23 -0.18 0.02 -0.18 -0.04 0.93 0.54 2ooiA1 ILE 159 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 2ooiA1 PHE 160 H 0.21 0.05 -0.07 -0.55 8.34 7.97 2ooiA1 PHE 160 HA -0.00 0.15 0.37 -0.75 4.62 4.39 2ooiA1 PHE 160 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 2ooiA1 PHE 160 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.01 2ooiA1 PHE 160 HD2 -0.02 0.00 -0.28 -0.04 7.28 6.94 2ooiA1 PHE 160 HE2 0.15 0.07 -0.16 -0.04 7.38 7.40 2ooiA1 PHE 160 HZ 0.14 0.18 0.00 -0.04 7.32 7.60 2ooiA1 ASP 161 H 0.20 0.06 -0.32 -0.55 8.40 7.79 2ooiA1 ASP 161 HA 0.13 0.13 0.50 -0.75 4.63 4.64 2ooiA1 ASP 161 HB2 0.09 0.05 0.05 -0.04 2.71 2.86 2ooiA1 ASP 161 HB3 0.07 0.05 0.01 -0.04 2.70 2.79 2ooiA1 TYR 162 H 0.15 0.43 -0.15 -0.55 8.29 8.17 2ooiA1 TYR 162 HA -0.05 0.01 0.54 -0.75 4.56 4.31 2ooiA1 TYR 162 HB2 -0.06 -0.00 0.11 -0.04 3.06 3.07 2ooiA1 TYR 162 HB3 -0.09 0.11 0.20 -0.04 2.98 3.17 2ooiA1 TYR 162 HD2 -0.09 0.01 -0.03 -0.04 7.15 7.00 2ooiA1 TYR 162 HE2 -0.05 0.10 0.01 -0.04 6.85 6.86 2ooiA1 LEU 163 H -0.00 0.62 -0.11 -0.55 8.37 8.33 2ooiA1 LEU 163 HA -0.29 0.03 0.35 -0.75 4.35 3.69 2ooiA1 LEU 163 HB2 -0.23 0.03 0.16 -0.04 1.64 1.56 2ooiA1 LEU 163 HB3 -0.36 0.03 -0.07 -0.04 1.64 1.20 2ooiA1 LEU 163 HG -0.26 0.02 -0.06 -0.04 1.64 1.29 2ooiA1 LEU 163 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2ooiA1 LEU 163 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.59 2ooiA1 GLU 164 H -0.20 0.35 -0.21 -0.55 8.60 7.99 2ooiA1 GLU 164 HA -0.20 0.17 0.54 -0.75 4.29 4.05 2ooiA1 GLU 164 HB2 -0.07 -0.04 0.13 -0.04 2.09 2.08 2ooiA1 GLU 164 HB3 -0.07 -0.01 -0.02 -0.04 1.99 1.86 2ooiA1 GLU 164 HG2 -0.25 0.15 0.05 -0.04 2.34 2.24 2ooiA1 GLU 164 HG3 -0.60 -0.00 0.03 -0.04 2.34 1.73 2ooiA1 SER 165 H -0.10 0.62 0.03 -0.55 8.46 8.46 2ooiA1 SER 165 HA -0.06 0.10 0.53 -0.75 4.49 4.31 2ooiA1 SER 165 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.94 2ooiA1 SER 165 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 2ooiA1 ASN 166 H -0.23 0.30 0.15 -0.55 8.53 8.20 2ooiA1 ASN 166 HA -0.15 0.09 0.62 -0.75 4.76 4.57 2ooiA1 ASN 166 HB2 -0.86 0.10 0.24 -0.04 2.88 2.32 2ooiA1 ASN 166 HB3 -0.31 -0.01 0.01 -0.04 2.79 2.43 2ooiA1 ASN 166 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 2ooiA1 ASN 166 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 2ooiA1 MET 167 H -0.54 0.39 0.10 -0.55 8.47 7.87 2ooiA1 MET 167 HA -0.20 0.03 0.34 -0.75 4.52 3.94 2ooiA1 MET 167 HB2 -0.31 0.04 0.18 -0.04 2.15 2.02 2ooiA1 MET 167 HB3 -0.18 0.02 0.09 -0.04 2.03 1.92 2ooiA1 MET 167 HG2 -0.77 -0.11 0.01 -0.04 2.63 1.73 2ooiA1 MET 167 HG3 -0.12 0.16 0.11 -0.04 2.56 2.66 2ooiA1 MET 167 HE3 -0.19 -0.02 -0.16 -0.04 2.10 1.69 2ooiA1 LYS 168 H -0.19 0.01 -0.91 -0.55 8.42 6.77 2ooiA1 LYS 168 HA -0.12 0.29 0.23 -0.75 4.32 3.97 2ooiA1 LYS 168 HB2 -0.09 0.08 -0.14 -0.04 1.87 1.68 2ooiA1 LYS 168 HB3 -0.07 -0.12 0.17 -0.04 1.79 1.72 2ooiA1 LYS 168 HG2 -0.07 0.04 0.03 -0.04 1.46 1.41 2ooiA1 LYS 168 HG3 -0.10 0.21 -0.24 -0.04 1.46 1.30 2ooiA1 LYS 168 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 2ooiA1 LYS 168 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.51 2ooiA1 LYS 168 HE2 -0.04 -0.02 0.05 -0.04 2.99 2.93 2ooiA1 LYS 168 HE3 -0.05 0.08 0.06 -0.04 2.99 3.03 2ooiA1 LEU 169 H -0.20 0.59 -0.06 -0.55 8.37 8.15 2ooiA1 LEU 169 HA -0.16 0.06 0.47 -0.75 4.35 3.97 2ooiA1 LEU 169 HB2 -0.25 0.09 -0.05 -0.04 1.64 1.39 2ooiA1 LEU 169 HB3 -0.32 -0.07 -0.09 -0.04 1.64 1.13 2ooiA1 LEU 169 HG -0.41 -0.06 -0.46 -0.04 1.64 0.67 2ooiA1 LEU 169 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.61 2ooiA1 LEU 169 HD23 -0.77 -0.02 -0.17 -0.04 0.89 -0.12 2ooiA1 ARG 170 H -0.10 0.16 0.15 -0.55 8.46 8.12 2ooiA1 ARG 170 HA -0.05 0.14 0.55 -0.75 4.34 4.23 2ooiA1 ARG 170 HB2 -0.01 -0.17 0.24 -0.04 1.90 1.92 2ooiA1 ARG 170 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 2ooiA1 ARG 170 HG2 -0.05 0.15 0.08 -0.04 1.67 1.81 2ooiA1 ARG 170 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.65 2ooiA1 ARG 170 HD2 0.00 -0.03 0.00 -0.04 3.22 3.16 2ooiA1 ARG 170 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 2ooiA1 ILE 171 H -0.04 0.26 0.16 -0.55 8.25 8.08 2ooiA1 ILE 171 HA 0.10 0.03 0.65 -0.75 4.18 4.21 2ooiA1 ILE 171 HB 0.11 0.02 0.07 -0.04 1.89 2.05 2ooiA1 ILE 171 HG12 -0.26 -0.03 -0.24 -0.04 1.49 0.92 2ooiA1 ILE 171 HG13 -0.28 0.16 -0.19 -0.04 1.21 0.85 2ooiA1 ILE 171 HG23 0.50 0.00 -0.20 -0.04 0.93 1.19 2ooiA1 ILE 171 HD13 -0.70 -0.02 -0.12 -0.04 0.88 -0.00 2ooiA1 GLY 172 H 0.20 0.57 0.23 -0.55 8.43 8.88 2ooiA1 GLY 172 HA2 0.19 0.11 0.58 -0.51 4.01 4.39 2ooiA1 GLY 172 HA3 0.27 -0.01 0.06 -0.51 4.01 3.82 2ooiA1 PHE 173 H -0.04 0.28 0.18 -0.55 8.34 8.22 2ooiA1 PHE 173 HA 0.11 0.19 0.75 -0.75 4.62 4.92 2ooiA1 PHE 173 HB2 0.03 -0.02 0.14 -0.04 3.15 3.26 2ooiA1 PHE 173 HB3 0.04 0.07 -0.15 -0.04 3.06 2.99 2ooiA1 PHE 173 HD2 0.03 -0.02 -0.18 -0.04 7.28 7.07 2ooiA1 PHE 173 HE2 -0.38 0.00 -0.08 -0.04 7.38 6.88 2ooiA1 PHE 173 HZ -0.48 0.05 -0.05 -0.04 7.32 6.80 2ooiA1 SER 174 H 0.25 0.30 0.23 -0.55 8.46 8.70 2ooiA1 SER 174 HA 0.11 0.18 0.82 -0.75 4.49 4.85 2ooiA1 SER 174 HB2 -0.53 0.06 -0.02 -0.04 3.95 3.42 2ooiA1 SER 174 HB3 -0.16 -0.06 -0.21 -0.04 3.93 3.46 2ooiA1 ASP 175 H 0.14 0.46 0.33 -0.55 8.40 8.79 2ooiA1 ASP 175 HA -0.02 0.14 0.93 -0.75 4.63 4.94 2ooiA1 ASP 175 HB2 0.31 -0.03 0.21 -0.04 2.71 3.16 2ooiA1 ASP 175 HB3 0.11 0.02 0.01 -0.04 2.70 2.80 2ooiA1 ILE 176 H -0.20 0.21 0.18 -0.55 8.25 7.89 2ooiA1 ILE 176 HA -0.10 0.34 1.16 -0.75 4.18 4.83 2ooiA1 ILE 176 HB -0.06 -0.04 0.12 -0.04 1.89 1.87 2ooiA1 ILE 176 HG12 -0.10 -0.01 -0.06 -0.04 1.49 1.28 2ooiA1 ILE 176 HG13 -0.07 -0.08 -0.29 -0.04 1.21 0.73 2ooiA1 ILE 176 HG23 -0.23 -0.01 -0.20 -0.04 0.93 0.45 2ooiA1 ILE 176 HD13 0.15 0.02 -0.03 -0.04 0.88 0.98 2ooiA1 PHE 177 H 0.21 0.62 0.35 -0.55 8.34 8.97 2ooiA1 PHE 177 HA -0.08 0.18 0.94 -0.75 4.62 4.91 2ooiA1 PHE 177 HB2 0.02 -0.07 0.11 -0.04 3.15 3.17 2ooiA1 PHE 177 HB3 -0.04 0.01 0.05 -0.04 3.06 3.04 2ooiA1 PHE 177 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2ooiA1 PHE 177 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 2ooiA1 PHE 177 HZ -0.00 0.00 -0.05 -0.04 7.32 7.24 2ooiA1 PHE 178 H -0.28 0.23 0.19 -0.55 8.34 7.92 2ooiA1 PHE 178 HA 0.11 0.17 0.44 -0.75 4.62 4.59 2ooiA1 PHE 178 HB2 0.11 0.08 0.16 -0.04 3.15 3.46 2ooiA1 PHE 178 HB3 0.07 -0.01 0.12 -0.04 3.06 3.20 2ooiA1 PHE 178 HD2 -0.07 -0.01 -0.30 -0.04 7.28 6.85 2ooiA1 PHE 178 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 2ooiA1 PHE 178 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.13 2ooiA1 ASN 179 H 0.27 0.58 0.39 -0.55 8.53 9.22 2ooiA1 ASN 179 HA 0.09 0.11 0.65 -0.75 4.76 4.85 2ooiA1 ASN 179 HB2 0.04 0.03 0.17 -0.04 2.88 3.08 2ooiA1 ASN 179 HB3 0.03 0.05 -0.08 -0.04 2.79 2.75 2ooiA1 ASN 179 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.91 2ooiA1 ASN 179 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2ooiA1 VAL 180 H 0.08 0.15 0.24 -0.55 8.24 8.16 2ooiA1 VAL 180 HA 0.10 0.24 0.96 -0.75 4.13 4.68 2ooiA1 VAL 180 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 2ooiA1 VAL 180 HG13 0.03 0.03 0.01 -0.04 0.97 1.00 2ooiA1 VAL 180 HG23 0.09 0.00 0.00 -0.04 0.95 1.01 2ooiA1 ASP 181 H 0.05 0.57 0.37 -0.55 8.40 8.84 2ooiA1 ASP 181 HA 0.02 0.10 0.66 -0.75 4.63 4.66 2ooiA1 ASP 181 HB2 0.06 -0.02 -0.43 -0.04 2.71 2.28 2ooiA1 ASP 181 HB3 0.05 0.04 -0.18 -0.04 2.70 2.57 2ooiA1 LYS 182 H 0.00 0.09 0.13 -0.55 8.42 8.09 2ooiA1 LYS 182 HA -0.04 0.26 0.49 -0.75 4.32 4.28 2ooiA1 LYS 182 HB2 -0.01 -0.07 -0.00 -0.04 1.87 1.74 2ooiA1 LYS 182 HB3 -0.02 0.07 0.11 -0.04 1.79 1.90 2ooiA1 LYS 182 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.39 2ooiA1 LYS 182 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 2ooiA1 LYS 182 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.60 2ooiA1 LYS 182 HD3 -0.02 0.11 0.08 -0.04 1.68 1.81 2ooiA1 LYS 182 HE2 -0.02 0.03 0.00 -0.04 2.99 2.95 2ooiA1 LYS 182 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 2ooiA1 LEU 183 H -0.03 0.44 0.01 -0.55 8.37 8.25 2ooiA1 LEU 183 HA 0.03 0.06 0.49 -0.75 4.35 4.17 2ooiA1 LEU 183 HB2 -0.00 -0.05 0.03 -0.04 1.64 1.57 2ooiA1 LEU 183 HB3 0.02 -0.15 -0.05 -0.04 1.64 1.43 2ooiA1 LEU 183 HG -0.00 0.21 -0.24 -0.04 1.64 1.57 2ooiA1 LEU 183 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 2ooiA1 LEU 183 HD23 0.05 -0.03 -0.21 -0.04 0.89 0.67 2ooiA1 THR 184 H 0.03 0.08 0.14 -0.55 8.28 7.99 2ooiA1 THR 184 HA 0.01 0.21 0.58 -0.75 4.39 4.44 2ooiA1 THR 184 HB 0.04 -0.12 0.13 -0.04 4.32 4.32 2ooiA1 THR 184 HG23 0.02 -0.04 0.14 -0.04 1.22 1.30 2ooiA1 SER 185 H 0.02 0.20 0.18 -0.55 8.46 8.31 2ooiA1 SER 185 HA 0.02 0.12 0.58 -0.75 4.49 4.45 2ooiA1 SER 185 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 2ooiA1 SER 185 HB3 0.02 0.00 0.08 -0.04 3.93 4.00 2ooiA1 SER 186 H 0.03 0.09 0.03 -0.55 8.46 8.05 2ooiA1 SER 186 HA 0.04 0.18 0.46 -0.75 4.49 4.41 2ooiA1 SER 186 HB2 0.05 0.07 -0.03 -0.04 3.95 4.00 2ooiA1 SER 186 HB3 0.03 0.07 0.07 -0.04 3.93 4.07 2ooiA1 GLU 187 H 0.05 -0.04 -0.34 -0.55 8.60 7.71 2ooiA1 GLU 187 HA 0.07 0.12 0.42 -0.75 4.29 4.16 2ooiA1 GLU 187 HB2 0.05 -0.14 0.06 -0.04 2.09 2.02 2ooiA1 GLU 187 HB3 0.07 0.14 -0.07 -0.04 1.99 2.09 2ooiA1 GLU 187 HG2 0.12 0.10 -0.01 -0.04 2.34 2.51 2ooiA1 GLU 187 HG3 0.08 -0.09 -0.00 -0.04 2.34 2.28 2ooiA1 ALA 188 H 0.04 0.39 -0.31 -0.55 8.40 7.97 2ooiA1 ALA 188 HA 0.04 0.04 0.18 -0.75 4.34 3.85 2ooiA1 ALA 188 HB3 0.02 0.05 -0.43 -0.04 1.41 1.01 2ooiA1 SER 189 H 0.04 0.21 -0.56 -0.55 8.46 7.60 2ooiA1 SER 189 HA 0.04 0.08 0.45 -0.75 4.49 4.30 2ooiA1 SER 189 HB2 0.03 0.08 0.16 -0.04 3.95 4.18 2ooiA1 SER 189 HB3 0.04 0.07 0.14 -0.04 3.93 4.14 2ooiA1 LEU 190 H 0.05 0.54 0.02 -0.55 8.37 8.43 2ooiA1 LEU 190 HA 0.04 -0.00 0.40 -0.75 4.35 4.04 2ooiA1 LEU 190 HB2 0.05 0.02 0.20 -0.04 1.64 1.87 2ooiA1 LEU 190 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 2ooiA1 LEU 190 HG 0.05 -0.01 0.05 -0.04 1.64 1.70 2ooiA1 LEU 190 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2ooiA1 LEU 190 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 2ooiA1 LEU 191 H 0.06 0.46 -0.41 -0.55 8.37 7.93 2ooiA1 LEU 191 HA 0.05 0.10 0.46 -0.75 4.35 4.20 2ooiA1 LEU 191 HB2 0.09 0.01 -0.05 -0.04 1.64 1.64 2ooiA1 LEU 191 HB3 0.23 -0.03 0.04 -0.04 1.64 1.84 2ooiA1 LEU 191 HG 0.04 -0.00 -0.14 -0.04 1.64 1.49 2ooiA1 LEU 191 HD13 0.07 -0.02 -0.26 -0.04 0.93 0.69 2ooiA1 LEU 191 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.58 2ooiA1 GLN 192 H 0.06 0.36 -0.54 -0.55 8.47 7.80 2ooiA1 GLN 192 HA 0.06 0.09 0.36 -0.75 4.36 4.12 2ooiA1 GLN 192 HB2 0.07 -0.06 0.20 -0.04 2.15 2.31 2ooiA1 GLN 192 HB3 0.06 -0.01 0.13 -0.04 2.02 2.17 2ooiA1 GLN 192 HG2 0.08 0.18 -0.01 -0.04 2.40 2.61 2ooiA1 GLN 192 HG3 0.07 -0.06 0.09 -0.04 2.39 2.44 2ooiA1 GLN 192 HE21 0.12 -0.02 0.01 -0.04 6.97 7.04 2ooiA1 GLN 192 HE22 0.08 -0.02 0.03 -0.04 7.69 7.74 2ooiA1 LEU 193 H 0.06 0.80 0.03 -0.55 8.37 8.71 2ooiA1 LEU 193 HA 0.06 0.13 0.59 -0.75 4.35 4.37 2ooiA1 LEU 193 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.51 2ooiA1 LEU 193 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 2ooiA1 LEU 193 HG 0.07 0.29 -0.39 -0.04 1.64 1.58 2ooiA1 LEU 193 HD13 -0.27 -0.04 0.02 -0.04 0.93 0.60 2ooiA1 LEU 193 HD23 0.04 0.01 0.12 -0.04 0.89 1.02 2ooiA1 SER 194 H 0.03 0.15 0.12 -0.55 8.46 8.22 2ooiA1 SER 194 HA 0.02 0.12 0.78 -0.75 4.49 4.66 2ooiA1 SER 194 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2ooiA1 SER 194 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2ooiA1 THR 195 H 0.01 0.12 0.11 -0.55 8.28 7.98 2ooiA1 THR 195 HA 0.01 0.09 0.28 -0.75 4.39 4.01 2ooiA1 THR 195 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2ooiA1 THR 195 HG23 0.00 0.00 -0.20 -0.04 1.22 0.99 2ooiA1 GLY 196 H -0.01 0.41 0.14 -0.55 8.43 8.43 2ooiA1 GLY 196 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 2ooiA1 GLY 196 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 2ooiA1 GLU 197 H -0.04 0.50 -0.21 -0.55 8.60 8.30 2ooiA1 GLU 197 HA -0.15 0.09 0.65 -0.75 4.29 4.13 2ooiA1 GLU 197 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.04 2ooiA1 GLU 197 HB3 -0.29 0.03 0.15 -0.04 1.99 1.84 2ooiA1 GLU 197 HG2 -0.06 -0.00 0.05 -0.04 2.34 2.29 2ooiA1 GLU 197 HG3 -0.02 0.19 0.07 -0.04 2.34 2.54 2ooiA1 PRO 198 HA -0.14 0.26 0.42 -0.51 4.44 4.48 2ooiA1 PRO 198 HB2 -0.52 -0.02 0.01 -0.04 2.28 1.71 2ooiA1 PRO 198 HB3 -0.16 0.03 0.14 -0.04 2.02 1.99 2ooiA1 PRO 198 HG2 -0.49 0.03 0.09 -0.04 2.03 1.63 2ooiA1 PRO 198 HG3 -0.23 0.04 0.12 -0.04 2.03 1.92 2ooiA1 PRO 198 HD2 -1.20 0.07 0.20 -0.04 3.68 2.70 2ooiA1 PRO 198 HD3 -0.35 0.10 0.29 -0.04 3.65 3.64 2ooiA1 CYS 199 H -0.01 0.48 0.44 -0.55 8.50 8.87 2ooiA1 CYS 199 HA 0.13 0.11 0.43 -0.75 4.58 4.49 2ooiA1 CYS 199 HB2 0.12 0.09 0.11 -0.04 2.97 3.25 2ooiA1 CYS 199 HB3 0.05 0.08 -0.11 -0.04 2.97 2.95 2ooiA1 LEU 200 H 0.25 0.28 0.18 -0.55 8.37 8.53 2ooiA1 LEU 200 HA 0.17 0.21 0.98 -0.75 4.35 4.95 2ooiA1 LEU 200 HB2 0.13 0.04 -0.02 -0.04 1.64 1.75 2ooiA1 LEU 200 HB3 0.37 -0.09 0.06 -0.04 1.64 1.93 2ooiA1 LEU 200 HG 0.21 0.10 -0.24 -0.04 1.64 1.68 2ooiA1 LEU 200 HD13 0.14 0.01 -0.16 -0.04 0.93 0.88 2ooiA1 LEU 200 HD23 -0.63 -0.01 -0.15 -0.04 0.89 0.06 2ooiA1 ARG 201 H 0.21 0.75 0.33 -0.55 8.46 9.19 2ooiA1 ARG 201 HA 0.24 0.25 1.06 -0.75 4.34 5.14 2ooiA1 ARG 201 HB2 0.17 -0.05 0.11 -0.04 1.90 2.09 2ooiA1 ARG 201 HB3 0.17 -0.01 0.04 -0.04 1.80 1.97 2ooiA1 ARG 201 HG2 0.14 0.01 -0.14 -0.04 1.67 1.64 2ooiA1 ARG 201 HG3 0.13 0.02 -0.14 -0.04 1.67 1.64 2ooiA1 ARG 201 HD2 0.07 0.01 -0.11 -0.04 3.22 3.14 2ooiA1 ARG 201 HD3 0.09 -0.01 -0.06 -0.04 3.22 3.19 2ooiA1 TYR 202 H 0.37 0.60 0.36 -0.55 8.29 9.06 2ooiA1 TYR 202 HA 0.33 0.28 1.06 -0.75 4.56 5.48 2ooiA1 TYR 202 HB2 0.31 -0.01 -0.22 -0.04 3.06 3.10 2ooiA1 TYR 202 HB3 0.41 -0.03 0.08 -0.04 2.98 3.40 2ooiA1 TYR 202 HD2 0.01 -0.07 -0.24 -0.04 7.15 6.82 2ooiA1 TYR 202 HE2 0.11 -0.03 -0.18 -0.04 6.85 6.71 2ooiA1 HIS 203 H 0.17 0.83 0.44 -0.55 8.41 9.30 2ooiA1 HIS 203 HA 0.16 0.35 1.28 -0.75 4.63 5.67 2ooiA1 HIS 203 HB2 0.09 -0.06 0.07 -0.04 3.26 3.32 2ooiA1 HIS 203 HB3 0.14 -0.08 0.16 -0.04 3.20 3.38 2ooiA1 HIS 203 HD2 0.14 -0.03 -0.35 -0.04 6.97 6.67 2ooiA1 HIS 203 HE1 0.02 -0.07 -0.13 -0.04 7.75 7.54 2ooiA1 GLN 204 H -0.49 0.59 0.36 -0.55 8.47 8.39 2ooiA1 GLN 204 HA -0.06 0.40 1.00 -0.75 4.36 4.95 2ooiA1 GLN 204 HB2 0.05 -0.00 -0.23 -0.04 2.15 1.92 2ooiA1 GLN 204 HB3 0.00 -0.11 0.02 -0.04 2.02 1.89 2ooiA1 GLN 204 HG2 -0.99 -0.07 -0.24 -0.04 2.40 1.05 2ooiA1 GLN 204 HG3 -0.29 0.12 -0.08 -0.04 2.39 2.10 2ooiA1 GLN 204 HE21 0.06 0.15 -0.01 -0.04 6.97 7.12 2ooiA1 GLN 204 HE22 -0.39 -0.05 -0.10 -0.04 7.69 7.11 2ooiA1 THR 205 H -0.02 0.59 0.33 -0.55 8.28 8.64 2ooiA1 THR 205 HA -0.11 0.32 1.22 -0.75 4.39 5.06 2ooiA1 THR 205 HB 0.13 -0.06 0.24 -0.04 4.32 4.59 2ooiA1 THR 205 HG23 -0.36 0.03 -0.04 -0.04 1.22 0.80 2ooiA1 PHE 206 H -0.13 0.50 0.33 -0.55 8.34 8.48 2ooiA1 PHE 206 HA -0.20 0.19 0.98 -0.75 4.62 4.84 2ooiA1 PHE 206 HB2 -1.17 -0.13 0.11 -0.04 3.15 1.93 2ooiA1 PHE 206 HB3 -0.38 0.08 -0.06 -0.04 3.06 2.65 2ooiA1 PHE 206 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 2ooiA1 PHE 206 HE2 0.08 0.01 -0.23 -0.04 7.38 7.19 2ooiA1 PHE 206 HZ 0.06 0.06 -0.13 -0.04 7.32 7.27 2ooiA1 TYR 207 H -0.06 0.87 0.46 -0.55 8.29 9.01 2ooiA1 TYR 207 HA -0.01 0.24 0.99 -0.75 4.56 5.02 2ooiA1 TYR 207 HB2 -1.67 -0.06 0.06 -0.04 3.06 1.35 2ooiA1 TYR 207 HB3 -0.52 0.02 -0.13 -0.04 2.98 2.31 2ooiA1 TYR 207 HD2 -0.26 0.07 -0.39 -0.04 7.15 6.52 2ooiA1 TYR 207 HE2 0.07 0.00 -0.02 -0.04 6.85 6.86 2ooiA1 THR 208 H 0.32 0.68 0.25 -0.55 8.28 8.98 2ooiA1 THR 208 HA 0.15 0.20 0.82 -0.75 4.39 4.80 2ooiA1 THR 208 HB 0.04 0.05 0.26 -0.04 4.32 4.62 2ooiA1 THR 208 HG23 -0.00 0.07 0.03 -0.04 1.22 1.28 2ooiA1 MET 209 H 0.09 0.51 0.23 -0.55 8.47 8.74 2ooiA1 MET 209 HA 0.21 0.09 0.51 -0.75 4.52 4.58 2ooiA1 MET 209 HB2 0.07 0.00 0.07 -0.04 2.15 2.26 2ooiA1 MET 209 HB3 0.09 0.02 0.05 -0.04 2.03 2.15 2ooiA1 MET 209 HG2 0.14 -0.01 -0.19 -0.04 2.63 2.52 2ooiA1 MET 209 HG3 0.08 0.04 -0.48 -0.04 2.56 2.16 2ooiA1 MET 209 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 2ooiA1 THR 210 H 0.11 0.04 -0.22 -0.55 8.28 7.66 2ooiA1 THR 210 HA 0.10 0.24 0.80 -0.75 4.39 4.78 2ooiA1 THR 210 HB 0.07 0.04 0.17 -0.04 4.32 4.56 2ooiA1 THR 210 HG23 0.05 0.01 -0.03 -0.04 1.22 1.20 2ooiA1 GLY 211 H 0.23 0.34 -0.55 -0.55 8.43 7.90 2ooiA1 GLY 211 HA2 0.35 0.05 0.18 -0.51 4.01 4.08 2ooiA1 GLY 211 HA3 0.21 0.11 0.23 -0.51 4.01 4.05 2ooiA1 LYS 212 H 0.19 -0.10 -0.27 -0.55 8.42 7.69 2ooiA1 LYS 212 HA 0.23 0.25 0.59 -0.75 4.32 4.64 2ooiA1 LYS 212 HB2 0.14 -0.15 0.08 -0.04 1.87 1.89 2ooiA1 LYS 212 HB3 0.17 0.12 -0.00 -0.04 1.79 2.03 2ooiA1 LYS 212 HG2 0.13 0.09 -0.03 -0.04 1.46 1.60 2ooiA1 LYS 212 HG3 0.12 0.02 -0.14 -0.04 1.46 1.42 2ooiA1 LYS 212 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.63 2ooiA1 LYS 212 HD3 0.07 0.02 -0.01 -0.04 1.68 1.73 2ooiA1 LYS 212 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 2ooiA1 LYS 212 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2ooiA1 PRO 213 HA -0.48 0.18 0.72 -0.51 4.44 4.35 2ooiA1 PRO 213 HB2 -0.13 -0.03 0.01 -0.04 2.28 2.09 2ooiA1 PRO 213 HB3 -0.39 0.02 0.10 -0.04 2.02 1.71 2ooiA1 PRO 213 HG2 0.09 0.16 0.06 -0.04 2.03 2.30 2ooiA1 PRO 213 HG3 0.13 0.07 0.04 -0.04 2.03 2.24 2ooiA1 PRO 213 HD2 0.19 0.07 0.25 -0.04 3.68 4.14 2ooiA1 PRO 213 HD3 0.32 0.25 0.28 -0.04 3.65 4.47 2ooiA1 PHE 214 H -0.47 0.52 0.40 -0.55 8.34 8.24 2ooiA1 PHE 214 HA 0.16 0.21 1.06 -0.75 4.62 5.30 2ooiA1 PHE 214 HB2 0.11 -0.09 0.11 -0.04 3.15 3.24 2ooiA1 PHE 214 HB3 0.05 0.05 -0.13 -0.04 3.06 2.99 2ooiA1 PHE 214 HD2 0.08 -0.01 -0.18 -0.04 7.28 7.13 2ooiA1 PHE 214 HE2 -0.03 -0.00 -0.44 -0.04 7.38 6.87 2ooiA1 PHE 214 HZ -0.02 0.01 -0.20 -0.04 7.32 7.06 2ooiA1 ASP 215 H -0.45 0.29 0.25 -0.55 8.40 7.95 2ooiA1 ASP 215 HA -0.21 0.37 1.01 -0.75 4.63 5.04 2ooiA1 ASP 215 HB2 -0.09 0.02 -0.18 -0.04 2.71 2.41 2ooiA1 ASP 215 HB3 -0.45 -0.09 0.12 -0.04 2.70 2.24 2ooiA1 SER 216 H -0.09 0.60 0.34 -0.55 8.46 8.76 2ooiA1 SER 216 HA -0.06 0.26 1.04 -0.75 4.49 4.98 2ooiA1 SER 216 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 2ooiA1 SER 216 HB3 0.07 -0.05 0.18 -0.04 3.93 4.09 2ooiA1 SER 217 H -0.26 0.76 0.37 -0.55 8.46 8.77 2ooiA1 SER 217 HA -0.01 0.34 1.22 -0.75 4.49 5.28 2ooiA1 SER 217 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 2ooiA1 SER 217 HB3 -0.00 -0.01 -0.11 -0.04 3.93 3.77 2ooiA1 ASP 218 H 0.12 0.60 0.40 -0.55 8.40 8.98 2ooiA1 ASP 218 HA 0.18 0.35 1.13 -0.75 4.63 5.54 2ooiA1 ASP 218 HB2 0.30 -0.03 0.21 -0.04 2.71 3.14 2ooiA1 ASP 218 HB3 0.27 -0.00 0.04 -0.04 2.70 2.96 2ooiA1 ILE 219 H 0.24 0.76 0.44 -0.55 8.25 9.15 2ooiA1 ILE 219 HA -0.09 0.34 1.23 -0.75 4.18 4.91 2ooiA1 ILE 219 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 2ooiA1 ILE 219 HG12 -0.12 -0.02 -0.13 -0.04 1.49 1.17 2ooiA1 ILE 219 HG13 0.08 -0.08 -0.43 -0.04 1.21 0.75 2ooiA1 ILE 219 HG23 -0.80 0.00 -0.22 -0.04 0.93 -0.13 2ooiA1 ILE 219 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 2ooiA1 VAL 220 H -0.11 0.46 0.34 -0.55 8.24 8.38 2ooiA1 VAL 220 HA 0.12 0.43 1.06 -0.75 4.13 4.99 2ooiA1 VAL 220 HB 0.09 -0.09 0.15 -0.04 2.12 2.23 2ooiA1 VAL 220 HG13 0.11 0.01 -0.12 -0.04 0.97 0.93 2ooiA1 VAL 220 HG23 0.17 -0.02 -0.09 -0.04 0.95 0.97 2ooiA1 PHE 221 H 0.32 0.52 0.24 -0.55 8.34 8.87 2ooiA1 PHE 221 HA 0.09 0.17 0.83 -0.75 4.62 4.95 2ooiA1 PHE 221 HB2 0.17 -0.12 0.10 -0.04 3.15 3.25 2ooiA1 PHE 221 HB3 0.15 0.17 -0.03 -0.04 3.06 3.32 2ooiA1 PHE 221 HD2 0.06 0.12 -0.08 -0.04 7.28 7.33 2ooiA1 PHE 221 HE2 -0.34 -0.02 -0.15 -0.04 7.38 6.84 2ooiA1 PHE 221 HZ -0.31 -0.01 -0.15 -0.04 7.32 6.81 2ooiA1 HIS 222 H 0.30 0.73 0.27 -0.55 8.41 9.17 2ooiA1 HIS 222 HA 0.11 0.06 0.65 -0.75 4.63 4.69 2ooiA1 HIS 222 HB2 0.01 0.02 -0.00 -0.04 3.26 3.25 2ooiA1 HIS 222 HB3 0.04 0.00 0.25 -0.04 3.20 3.45 2ooiA1 HIS 222 HD2 -0.05 0.16 0.08 -0.04 6.97 7.12 2ooiA1 HIS 222 HE1 -0.65 -0.00 0.01 -0.04 7.75 7.06 2ooiA1 TYR 223 H 0.04 0.22 0.17 -0.55 8.29 8.17 2ooiA1 TYR 223 HA 0.06 0.09 0.06 -0.75 4.56 4.01 2ooiA1 TYR 223 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.97 2ooiA1 TYR 223 HB3 -0.03 0.13 -0.17 -0.04 2.98 2.87 2ooiA1 TYR 223 HD2 -0.14 0.01 0.00 -0.04 7.15 6.98 2ooiA1 TYR 223 HE2 -0.08 -0.01 0.02 -0.04 6.85 6.73 2ooiA1 ARG 224 H -0.59 0.02 -0.12 -0.55 8.46 7.22 2ooiA1 ARG 224 HA -0.24 0.17 0.65 -0.75 4.34 4.17 2ooiA1 ARG 224 HB2 -0.17 0.03 -0.01 -0.04 1.90 1.71 2ooiA1 ARG 224 HB3 -0.18 0.03 0.06 -0.04 1.80 1.67 2ooiA1 ARG 224 HG2 -1.58 -0.04 -0.06 -0.04 1.67 -0.05 2ooiA1 ARG 224 HG3 -0.85 -0.01 0.05 -0.04 1.67 0.83 2ooiA1 ARG 224 HD2 -0.27 -0.02 0.02 -0.04 3.22 2.91 2ooiA1 ARG 224 HD3 -0.17 0.02 0.01 -0.04 3.22 3.05 2ooiA1 HIS 225 H 0.34 0.03 -0.18 -0.55 8.41 8.06 2ooiA1 HIS 225 HA -0.04 0.16 0.63 -0.75 4.63 4.61 2ooiA1 HIS 225 HB2 -0.02 0.06 0.08 -0.04 3.26 3.34 2ooiA1 HIS 225 HB3 -0.08 -0.03 -0.02 -0.04 3.20 3.03 2ooiA1 HIS 225 HD2 -0.05 0.07 -0.29 -0.04 6.97 6.65 2ooiA1 HIS 225 HE1 -0.24 -0.06 0.05 -0.04 7.75 7.46 2ooiA1 ALA 226 H 0.08 0.29 -0.25 -0.55 8.40 7.97 2ooiA1 ALA 226 HA -0.30 0.08 0.81 -0.75 4.34 4.18 2ooiA1 ALA 226 HB3 -0.15 -0.02 -0.00 -0.04 1.41 1.21 2ooiA1 GLN 227 H -0.50 0.25 0.19 -0.55 8.47 7.86 2ooiA1 GLN 227 HA -0.09 0.12 0.77 -0.75 4.36 4.40 2ooiA1 GLN 227 HB2 -0.17 0.06 0.15 -0.04 2.15 2.14 2ooiA1 GLN 227 HB3 -0.08 -0.02 0.03 -0.04 2.02 1.91 2ooiA1 GLN 227 HG2 -0.11 -0.02 -0.46 -0.04 2.40 1.77 2ooiA1 GLN 227 HG3 -0.07 0.08 -0.06 -0.04 2.39 2.29 2ooiA1 GLN 227 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.78 2ooiA1 GLN 227 HE22 -0.02 -0.00 -0.59 -0.04 7.69 7.03 2ooiA1 PHE 228 H 0.12 0.20 0.16 -0.55 8.34 8.26 2ooiA1 PHE 228 HA -0.11 0.31 1.04 -0.75 4.62 5.11 2ooiA1 PHE 228 HB2 -0.14 -0.03 -0.03 -0.04 3.15 2.91 2ooiA1 PHE 228 HB3 -0.16 -0.00 0.00 -0.04 3.06 2.85 2ooiA1 PHE 228 HD2 -0.27 0.03 -0.17 -0.04 7.28 6.83 2ooiA1 PHE 228 HE2 -0.70 0.04 -0.20 -0.04 7.38 6.48 2ooiA1 PHE 228 HZ -2.11 -0.03 -0.15 -0.04 7.32 4.98 2ooiA1 TYR 229 H 0.15 0.56 0.34 -0.55 8.29 8.79 2ooiA1 TYR 229 HA 0.01 0.12 0.79 -0.75 4.56 4.72 2ooiA1 TYR 229 HB2 -0.03 0.06 -0.23 -0.04 3.06 2.83 2ooiA1 TYR 229 HB3 -0.03 0.03 -0.21 -0.04 2.98 2.73 2ooiA1 TYR 229 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 2ooiA1 TYR 229 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 2ooiA1 ILE 230 H -0.63 0.30 0.15 -0.55 8.25 7.52 2ooiA1 ILE 230 HA -0.71 0.10 0.36 -0.75 4.18 3.19 2ooiA1 ILE 230 HB -0.28 -0.02 0.01 -0.04 1.89 1.55 2ooiA1 ILE 230 HG12 -0.06 -0.25 0.31 -0.04 1.49 1.45 2ooiA1 ILE 230 HG13 -0.09 0.15 -0.45 -0.04 1.21 0.78 2ooiA1 ILE 230 HG23 -0.64 -0.01 -0.06 -0.04 0.93 0.19 2ooiA1 ILE 230 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2ooiA1 PRO 231 HA -0.26 0.11 0.81 -0.51 4.44 4.60 2ooiA1 PRO 231 HB2 -0.07 0.07 -0.01 -0.04 2.28 2.23 2ooiA1 PRO 231 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 2ooiA1 PRO 231 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 2ooiA1 PRO 231 HG3 0.15 0.06 0.00 -0.04 2.03 2.21 2ooiA1 PRO 231 HD2 -0.50 0.07 0.23 -0.04 3.68 3.44 2ooiA1 PRO 231 HD3 -0.48 0.11 0.06 -0.04 3.65 3.30 2ooiA1 SER 232 H -0.16 0.15 0.09 -0.55 8.46 7.99 2ooiA1 SER 232 HA -0.25 0.18 0.68 -0.75 4.49 4.34 2ooiA1 SER 232 HB2 -0.08 0.03 0.01 -0.04 3.95 3.86 2ooiA1 SER 232 HB3 -0.06 -0.09 0.06 -0.04 3.93 3.80 2ooiA1 LYS 233 H 0.01 0.08 0.05 -0.55 8.42 8.00 2ooiA1 LYS 233 HA 0.01 0.17 0.49 -0.75 4.32 4.24 2ooiA1 LYS 233 HB2 0.08 0.01 -0.06 -0.04 1.87 1.87 2ooiA1 LYS 233 HB3 0.04 0.01 0.02 -0.04 1.79 1.83 2ooiA1 LYS 233 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 2ooiA1 LYS 233 HG3 0.03 0.02 -0.76 -0.04 1.46 0.71 2ooiA1 LYS 233 HD2 0.11 -0.00 -0.09 -0.04 1.69 1.66 2ooiA1 LYS 233 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 2ooiA1 LYS 233 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2ooiA1 LYS 233 HE3 0.07 0.03 -0.11 -0.04 2.99 2.94