============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 17.756 31.550 32.215 -99.200 -91.000 TRP6 5 1.020 16.575 31.245 30.189 -99.200 -91.000 HIS 9 0.900 14.120 20.807 35.275 -99.200 -91.000 TYR 12 0.840 22.119 20.351 28.109 -99.200 -91.000 TYR 17 0.840 27.053 16.677 18.600 -99.200 -91.000 TRP 37 1.040 28.124 28.259 34.925 -99.200 -91.000 TRP6 37 1.020 28.996 30.160 36.043 -99.200 -91.000 PHE 45 1.000 22.114 24.340 33.748 -99.200 -91.000 TYR 49 0.840 19.313 13.583 23.654 -99.200 -91.000 PHE 59 1.000 30.073 23.482 18.567 -99.200 -91.000 HIS 64 0.900 25.919 32.891 13.762 -99.200 -91.000 PHE 67 1.000 21.574 43.516 13.818 -99.200 -91.000 TYR 68 0.840 24.658 41.248 17.456 -99.200 -91.000 PHE 70 1.000 29.999 33.072 15.925 -99.200 -91.000 HIS 79 0.900 27.265 35.401 18.489 -99.200 -91.000 TYR 81 0.840 22.070 36.217 20.993 -99.200 -91.000 HIS 92 0.900 23.918 31.497 18.150 -99.200 -91.000 PHE 93 1.000 30.058 27.257 22.345 -99.200 -91.000 TRP 99 1.040 35.219 25.435 18.667 -99.200 -91.000 TRP6 99 1.020 35.336 27.013 20.421 -99.200 -91.000 PHE 109 1.000 35.230 22.869 31.671 -99.200 -91.000 HIS 114 0.900 33.312 34.333 29.293 -99.200 -91.000 HIS 118 0.900 28.824 36.681 28.888 -99.200 -91.000 PHE 123 1.000 25.573 42.772 32.544 -99.200 -91.000 HIS 124 0.900 32.692 39.730 29.398 -99.200 -91.000 TYR 133 0.840 40.287 39.655 32.053 -99.200 -91.000 TYR 136 0.840 40.656 30.551 25.334 -99.200 -91.000 HIS 137 0.900 43.445 33.044 31.056 -99.200 -91.000 PHE 145 1.000 37.333 26.561 35.304 -99.200 -91.000 TYR 159 0.840 19.870 32.236 38.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hfsA1 GLY 88 HA2 -0.02 -0.05 0.13 -0.51 4.01 3.56 1hfsA1 GLY 88 HA3 -0.01 -0.14 0.21 -0.51 4.01 3.56 1hfsA1 ILE 89 H 0.00 -0.00 0.06 -0.55 8.25 7.76 1hfsA1 ILE 89 HA -0.03 0.02 0.37 -0.75 4.18 3.79 1hfsA1 ILE 89 HB -0.03 -0.08 0.04 -0.04 1.89 1.78 1hfsA1 ILE 89 HG12 -0.10 0.02 -0.22 -0.04 1.49 1.15 1hfsA1 ILE 89 HG13 -0.08 0.00 -0.06 -0.04 1.21 1.03 1hfsA1 ILE 89 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 1hfsA1 ILE 89 HD13 -0.08 0.00 -0.00 -0.04 0.88 0.75 1hfsA1 PRO 90 HA -0.14 0.08 0.58 -0.51 4.44 4.45 1hfsA1 PRO 90 HB2 -0.22 0.04 0.06 -0.04 2.28 2.13 1hfsA1 PRO 90 HB3 -0.13 -0.04 0.05 -0.04 2.02 1.85 1hfsA1 PRO 90 HG2 -0.25 0.16 0.26 -0.04 2.03 2.15 1hfsA1 PRO 90 HG3 -0.20 -0.04 0.09 -0.04 2.03 1.84 1hfsA1 PRO 90 HD2 -0.05 0.07 0.19 -0.04 3.68 3.84 1hfsA1 PRO 90 HD3 -0.02 -0.01 0.06 -0.04 3.65 3.64 1hfsA1 LYS 91 H -0.15 0.29 0.26 -0.55 8.42 8.26 1hfsA1 LYS 91 HA -0.15 0.18 0.58 -0.75 4.32 4.17 1hfsA1 LYS 91 HB2 -0.21 -0.00 0.14 -0.04 1.87 1.76 1hfsA1 LYS 91 HB3 -0.22 0.05 -0.21 -0.04 1.79 1.36 1hfsA1 LYS 91 HG2 -0.11 0.05 -0.08 -0.04 1.46 1.27 1hfsA1 LYS 91 HG3 -0.04 -0.00 -0.24 -0.04 1.46 1.13 1hfsA1 LYS 91 HD2 -0.42 0.06 0.00 -0.04 1.69 1.29 1hfsA1 LYS 91 HD3 -0.25 -0.05 0.02 -0.04 1.68 1.35 1hfsA1 LYS 91 HE2 -0.08 -0.09 0.01 -0.04 2.99 2.79 1hfsA1 LYS 91 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1hfsA1 TRP 92 H 0.38 0.21 0.17 -0.55 7.97 8.18 1hfsA1 TRP 92 HA 0.04 -0.01 0.58 -0.75 4.62 4.48 1hfsA1 TRP 92 HB2 0.13 0.13 0.19 -0.04 3.23 3.63 1hfsA1 TRP 92 HB3 0.04 -0.14 0.11 -0.04 3.23 3.20 1hfsA1 TRP 92 HD1 0.07 0.05 0.14 -0.04 7.22 7.44 1hfsA1 TRP 92 HE1 0.00 0.36 0.09 -0.04 10.20 10.62 1hfsA1 TRP 92 HE3 0.02 -0.09 0.04 -0.04 7.59 7.53 1hfsA1 TRP 92 HZ2 0.02 0.10 0.01 -0.04 7.44 7.54 1hfsA1 TRP 92 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1hfsA1 TRP 92 HH2 0.02 0.34 0.03 -0.04 7.19 7.53 1hfsA1 ARG 93 H 0.25 0.08 0.18 -0.55 8.46 8.42 1hfsA1 ARG 93 HA 0.12 0.22 0.60 -0.75 4.34 4.52 1hfsA1 ARG 93 HB2 0.10 -0.07 0.08 -0.04 1.90 1.98 1hfsA1 ARG 93 HB3 0.07 -0.02 0.18 -0.04 1.80 1.99 1hfsA1 ARG 93 HG2 0.03 0.12 0.02 -0.04 1.67 1.80 1hfsA1 ARG 93 HG3 0.05 0.00 0.09 -0.04 1.67 1.77 1hfsA1 ARG 93 HD2 0.04 -0.06 0.04 -0.04 3.22 3.20 1hfsA1 ARG 93 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 1hfsA1 LYS 94 H 0.26 0.12 -0.36 -0.55 8.42 7.88 1hfsA1 LYS 94 HA 0.07 0.18 0.77 -0.75 4.32 4.59 1hfsA1 LYS 94 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 1hfsA1 LYS 94 HB3 0.06 0.04 -0.07 -0.04 1.79 1.78 1hfsA1 LYS 94 HG2 0.17 -0.11 -0.02 -0.04 1.46 1.46 1hfsA1 LYS 94 HG3 -0.05 0.05 -0.24 -0.04 1.46 1.18 1hfsA1 LYS 94 HD2 -0.05 0.12 0.05 -0.04 1.69 1.78 1hfsA1 LYS 94 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1hfsA1 LYS 94 HE2 0.14 -0.03 0.00 -0.04 2.99 3.07 1hfsA1 LYS 94 HE3 -0.20 0.01 0.03 -0.04 2.99 2.79 1hfsA1 THR 95 H 0.01 0.09 0.14 -0.55 8.28 7.97 1hfsA1 THR 95 HA -0.13 0.28 0.91 -0.75 4.39 4.69 1hfsA1 THR 95 HB -0.09 0.10 0.04 -0.04 4.32 4.33 1hfsA1 THR 95 HG23 0.06 0.01 -0.17 -0.04 1.22 1.07 1hfsA1 HIS 96 H 0.00 0.04 0.03 -0.55 8.41 7.93 1hfsA1 HIS 96 HA -0.23 0.24 0.97 -0.75 4.63 4.86 1hfsA1 HIS 96 HB2 -0.09 -0.00 0.04 -0.04 3.26 3.17 1hfsA1 HIS 96 HB3 -0.09 -0.05 0.16 -0.04 3.20 3.18 1hfsA1 HIS 96 HD2 -0.11 0.15 -0.42 -0.04 6.97 6.55 1hfsA1 HIS 96 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.59 1hfsA1 LEU 97 H -0.27 0.71 0.30 -0.55 8.37 8.57 1hfsA1 LEU 97 HA -0.21 0.13 0.98 -0.75 4.35 4.50 1hfsA1 LEU 97 HB2 -0.27 0.02 0.03 -0.04 1.64 1.37 1hfsA1 LEU 97 HB3 -0.36 0.02 0.05 -0.04 1.64 1.31 1hfsA1 LEU 97 HG -0.50 -0.04 -0.38 -0.04 1.64 0.68 1hfsA1 LEU 97 HD13 -0.65 0.02 -0.07 -0.04 0.93 0.19 1hfsA1 LEU 97 HD23 -0.99 0.03 -0.11 -0.04 0.89 -0.22 1hfsA1 THR 98 H -0.11 0.12 0.27 -0.55 8.28 8.01 1hfsA1 THR 98 HA 0.12 0.32 1.14 -0.75 4.39 5.22 1hfsA1 THR 98 HB -0.05 0.08 0.09 -0.04 4.32 4.40 1hfsA1 THR 98 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1hfsA1 TYR 99 H -0.07 0.58 0.40 -0.55 8.29 8.65 1hfsA1 TYR 99 HA -0.02 0.25 0.84 -0.75 4.56 4.87 1hfsA1 TYR 99 HB2 -0.04 0.09 0.08 -0.04 3.06 3.15 1hfsA1 TYR 99 HB3 -0.01 0.02 -0.17 -0.04 2.98 2.77 1hfsA1 TYR 99 HD2 0.00 0.01 -0.27 -0.04 7.15 6.85 1hfsA1 TYR 99 HE2 -0.01 -0.01 -0.28 -0.04 6.85 6.52 1hfsA1 ARG 100 H 0.08 0.62 0.32 -0.55 8.46 8.92 1hfsA1 ARG 100 HA -0.29 0.16 0.81 -0.75 4.34 4.28 1hfsA1 ARG 100 HB2 -0.12 -0.01 -0.21 -0.04 1.90 1.52 1hfsA1 ARG 100 HB3 -0.03 -0.07 0.00 -0.04 1.80 1.66 1hfsA1 ARG 100 HG2 -0.06 -0.04 -0.54 -0.04 1.67 1.00 1hfsA1 ARG 100 HG3 -0.13 0.23 -0.08 -0.04 1.67 1.64 1hfsA1 ARG 100 HD2 -0.03 -0.03 -0.47 -0.04 3.22 2.65 1hfsA1 ARG 100 HD3 -0.01 0.02 -0.18 -0.04 3.22 3.01 1hfsA1 ILE 101 H -0.14 0.22 0.08 -0.55 8.25 7.86 1hfsA1 ILE 101 HA -0.05 0.16 0.86 -0.75 4.18 4.40 1hfsA1 ILE 101 HB -0.15 -0.02 0.18 -0.04 1.89 1.86 1hfsA1 ILE 101 HG12 0.03 0.05 -0.05 -0.04 1.49 1.47 1hfsA1 ILE 101 HG13 0.07 -0.04 -0.05 -0.04 1.21 1.16 1hfsA1 ILE 101 HG23 -0.43 -0.01 -0.05 -0.04 0.93 0.41 1hfsA1 ILE 101 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1hfsA1 VAL 102 H -0.02 0.60 0.23 -0.55 8.24 8.50 1hfsA1 VAL 102 HA 0.00 0.04 0.42 -0.75 4.13 3.84 1hfsA1 VAL 102 HB 0.03 0.01 0.07 -0.04 2.12 2.19 1hfsA1 VAL 102 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1hfsA1 VAL 102 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1hfsA1 ASN 103 H -0.04 0.28 0.04 -0.55 8.53 8.26 1hfsA1 ASN 103 HA 0.05 0.14 0.51 -0.75 4.76 4.70 1hfsA1 ASN 103 HB2 0.10 -0.02 0.18 -0.04 2.88 3.10 1hfsA1 ASN 103 HB3 0.07 0.12 -0.15 -0.04 2.79 2.79 1hfsA1 ASN 103 HD21 0.16 0.45 0.13 -0.04 7.03 7.74 1hfsA1 ASN 103 HD22 0.11 0.00 0.03 -0.04 7.74 7.84 1hfsA1 TYR 104 H 0.18 0.21 0.16 -0.55 8.29 8.29 1hfsA1 TYR 104 HA -0.11 0.17 1.02 -0.75 4.56 4.89 1hfsA1 TYR 104 HB2 -0.05 -0.01 0.02 -0.04 3.06 2.99 1hfsA1 TYR 104 HB3 -0.14 0.13 -0.01 -0.04 2.98 2.92 1hfsA1 TYR 104 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 1hfsA1 TYR 104 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1hfsA1 THR 105 H -0.72 0.11 0.16 -0.55 8.28 7.27 1hfsA1 THR 105 HA -0.20 0.21 0.65 -0.75 4.39 4.29 1hfsA1 THR 105 HB -1.08 0.06 0.08 -0.04 4.32 3.34 1hfsA1 THR 105 HG23 -0.65 -0.02 0.06 -0.04 1.22 0.57 1hfsA1 PRO 106 HA -0.03 0.15 0.58 -0.51 4.44 4.62 1hfsA1 PRO 106 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1hfsA1 PRO 106 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1hfsA1 PRO 106 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 1hfsA1 PRO 106 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1hfsA1 PRO 106 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 1hfsA1 PRO 106 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1hfsA1 ASP 107 H -0.02 0.01 -0.32 -0.55 8.40 7.52 1hfsA1 ASP 107 HA 0.00 0.07 0.34 -0.75 4.63 4.30 1hfsA1 ASP 107 HB2 0.09 -0.05 0.03 -0.04 2.71 2.74 1hfsA1 ASP 107 HB3 0.05 0.12 0.09 -0.04 2.70 2.92 1hfsA1 LEU 108 H -0.04 0.18 -0.29 -0.55 8.37 7.67 1hfsA1 LEU 108 HA -0.01 0.21 0.82 -0.75 4.35 4.62 1hfsA1 LEU 108 HB2 -0.03 -0.05 -0.09 -0.04 1.64 1.42 1hfsA1 LEU 108 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 1hfsA1 LEU 108 HG 0.06 0.14 -0.43 -0.04 1.64 1.37 1hfsA1 LEU 108 HD13 0.06 -0.03 -0.33 -0.04 0.93 0.59 1hfsA1 LEU 108 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1hfsA1 PRO 109 HA -0.07 0.16 0.54 -0.51 4.44 4.56 1hfsA1 PRO 109 HB2 -0.04 -0.08 0.05 -0.04 2.28 2.16 1hfsA1 PRO 109 HB3 -0.04 0.12 0.11 -0.04 2.02 2.18 1hfsA1 PRO 109 HG2 -0.02 -0.16 0.08 -0.04 2.03 1.89 1hfsA1 PRO 109 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 1hfsA1 PRO 109 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1hfsA1 PRO 109 HD3 -0.02 0.22 0.12 -0.04 3.65 3.94 1hfsA1 LYS 110 H -0.15 0.20 0.17 -0.55 8.42 8.09 1hfsA1 LYS 110 HA -0.32 0.11 0.38 -0.75 4.32 3.74 1hfsA1 LYS 110 HB2 -0.50 0.10 0.14 -0.04 1.87 1.57 1hfsA1 LYS 110 HB3 -0.20 -0.04 0.18 -0.04 1.79 1.68 1hfsA1 LYS 110 HG2 -0.14 -0.02 -0.33 -0.04 1.46 0.93 1hfsA1 LYS 110 HG3 -0.60 0.03 -0.03 -0.04 1.46 0.81 1hfsA1 LYS 110 HD2 -0.26 0.05 0.00 -0.04 1.69 1.44 1hfsA1 LYS 110 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.49 1hfsA1 LYS 110 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1hfsA1 LYS 110 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1hfsA1 ASP 111 H -0.07 0.13 -0.11 -0.55 8.40 7.81 1hfsA1 ASP 111 HA 0.01 0.08 0.35 -0.75 4.63 4.31 1hfsA1 ASP 111 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 1hfsA1 ASP 111 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1hfsA1 ALA 112 H -0.01 0.26 -0.44 -0.55 8.40 7.66 1hfsA1 ALA 112 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1hfsA1 ALA 112 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 1hfsA1 VAL 113 H 0.04 0.45 -0.14 -0.55 8.24 8.04 1hfsA1 VAL 113 HA 0.01 0.02 0.48 -0.75 4.13 3.89 1hfsA1 VAL 113 HB 0.33 0.14 0.15 -0.04 2.12 2.69 1hfsA1 VAL 113 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 1hfsA1 VAL 113 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1hfsA1 ASP 114 H 0.13 0.51 -0.06 -0.55 8.40 8.43 1hfsA1 ASP 114 HA 0.12 0.04 0.33 -0.75 4.63 4.37 1hfsA1 ASP 114 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 1hfsA1 ASP 114 HB3 0.11 0.00 -0.03 -0.04 2.70 2.74 1hfsA1 SER 115 H 0.04 0.49 -0.19 -0.55 8.46 8.25 1hfsA1 SER 115 HA 0.01 0.04 0.42 -0.75 4.49 4.21 1hfsA1 SER 115 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 1hfsA1 SER 115 HB3 -0.00 0.05 0.16 -0.04 3.93 4.09 1hfsA1 ALA 116 H 0.02 0.48 -0.21 -0.55 8.40 8.14 1hfsA1 ALA 116 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1hfsA1 ALA 116 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1hfsA1 VAL 117 H 0.00 0.57 -0.15 -0.55 8.24 8.11 1hfsA1 VAL 117 HA -0.05 0.03 0.38 -0.75 4.13 3.73 1hfsA1 VAL 117 HB 0.01 0.08 0.09 -0.04 2.12 2.25 1hfsA1 VAL 117 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 1hfsA1 VAL 117 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.80 1hfsA1 GLU 118 H 0.01 0.58 -0.15 -0.55 8.60 8.50 1hfsA1 GLU 118 HA -0.07 0.02 0.38 -0.75 4.29 3.86 1hfsA1 GLU 118 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 1hfsA1 GLU 118 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1hfsA1 GLU 118 HG2 0.01 -0.01 -0.23 -0.04 2.34 2.08 1hfsA1 GLU 118 HG3 0.05 -0.02 0.02 -0.04 2.34 2.34 1hfsA1 LYS 119 H 0.00 0.64 -0.13 -0.55 8.42 8.38 1hfsA1 LYS 119 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1hfsA1 LYS 119 HB2 -0.10 0.09 0.15 -0.04 1.87 1.97 1hfsA1 LYS 119 HB3 -0.41 -0.05 -0.04 -0.04 1.79 1.26 1hfsA1 LYS 119 HG2 -0.15 -0.04 0.02 -0.04 1.46 1.25 1hfsA1 LYS 119 HG3 -0.10 0.14 0.08 -0.04 1.46 1.54 1hfsA1 LYS 119 HD2 -0.35 -0.04 -0.06 -0.04 1.69 1.19 1hfsA1 LYS 119 HD3 -0.51 -0.02 -0.03 -0.04 1.68 1.08 1hfsA1 LYS 119 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.79 1hfsA1 LYS 119 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.77 1hfsA1 ALA 120 H 0.18 0.50 -0.22 -0.55 8.40 8.31 1hfsA1 ALA 120 HA 0.15 -0.01 0.40 -0.75 4.34 4.12 1hfsA1 ALA 120 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 1hfsA1 LEU 121 H -0.08 0.48 -0.26 -0.55 8.37 7.96 1hfsA1 LEU 121 HA -0.17 0.06 0.40 -0.75 4.35 3.88 1hfsA1 LEU 121 HB2 -0.24 0.12 0.12 -0.04 1.64 1.60 1hfsA1 LEU 121 HB3 -0.60 -0.05 -0.03 -0.04 1.64 0.91 1hfsA1 LEU 121 HG -0.45 0.19 0.00 -0.04 1.64 1.34 1hfsA1 LEU 121 HD13 -1.08 -0.04 -0.14 -0.04 0.93 -0.36 1hfsA1 LEU 121 HD23 -1.06 -0.01 -0.10 -0.04 0.89 -0.32 1hfsA1 LYS 122 H 0.01 0.52 -0.11 -0.55 8.42 8.29 1hfsA1 LYS 122 HA 0.09 0.01 0.37 -0.75 4.32 4.04 1hfsA1 LYS 122 HB2 0.03 0.11 0.12 -0.04 1.87 2.09 1hfsA1 LYS 122 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 1hfsA1 LYS 122 HG2 0.02 0.32 0.05 -0.04 1.46 1.81 1hfsA1 LYS 122 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.34 1hfsA1 LYS 122 HD2 0.05 -0.01 0.01 -0.04 1.69 1.71 1hfsA1 LYS 122 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 1hfsA1 LYS 122 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 1hfsA1 LYS 122 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.94 1hfsA1 VAL 123 H 0.03 0.40 -0.41 -0.55 8.24 7.70 1hfsA1 VAL 123 HA -0.04 -0.02 0.35 -0.75 4.13 3.67 1hfsA1 VAL 123 HB -0.30 0.33 0.14 -0.04 2.12 2.25 1hfsA1 VAL 123 HG13 -0.62 -0.03 -0.14 -0.04 0.97 0.14 1hfsA1 VAL 123 HG23 0.22 0.04 0.01 -0.04 0.95 1.18 1hfsA1 TRP 124 H 0.07 0.35 -0.26 -0.55 7.97 7.58 1hfsA1 TRP 124 HA 0.08 0.05 0.52 -0.75 4.62 4.51 1hfsA1 TRP 124 HB2 0.12 0.11 0.07 -0.04 3.23 3.49 1hfsA1 TRP 124 HB3 0.12 -0.01 -0.01 -0.04 3.23 3.29 1hfsA1 TRP 124 HD1 -0.08 0.06 -0.01 -0.04 7.22 7.15 1hfsA1 TRP 124 HE1 -0.04 0.28 0.07 -0.04 10.20 10.46 1hfsA1 TRP 124 HE3 0.07 0.02 -0.02 -0.04 7.59 7.62 1hfsA1 TRP 124 HZ2 -0.04 0.04 -0.05 -0.04 7.44 7.36 1hfsA1 TRP 124 HZ3 0.05 0.04 -0.06 -0.04 7.13 7.12 1hfsA1 TRP 124 HH2 0.01 -0.11 -0.02 -0.04 7.19 7.02 1hfsA1 GLU 125 H 0.27 0.39 -0.06 -0.55 8.60 8.65 1hfsA1 GLU 125 HA 0.15 0.10 0.40 -0.75 4.29 4.19 1hfsA1 GLU 125 HB2 0.15 -0.03 0.14 -0.04 2.09 2.30 1hfsA1 GLU 125 HB3 0.09 -0.01 0.03 -0.04 1.99 2.05 1hfsA1 GLU 125 HG2 0.10 0.32 -0.03 -0.04 2.34 2.69 1hfsA1 GLU 125 HG3 0.52 0.03 -0.09 -0.04 2.34 2.75 1hfsA1 GLU 126 H 0.08 0.40 -0.35 -0.55 8.60 8.19 1hfsA1 GLU 126 HA 0.04 0.02 0.44 -0.75 4.29 4.04 1hfsA1 GLU 126 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1hfsA1 GLU 126 HB3 0.01 0.11 0.06 -0.04 1.99 2.13 1hfsA1 GLU 126 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 1hfsA1 GLU 126 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 1hfsA1 VAL 127 H 0.11 0.31 -0.37 -0.55 8.24 7.75 1hfsA1 VAL 127 HA 0.06 0.19 1.00 -0.75 4.13 4.63 1hfsA1 VAL 127 HB 0.09 -0.05 0.18 -0.04 2.12 2.30 1hfsA1 VAL 127 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.79 1hfsA1 VAL 127 HG23 0.18 0.01 -0.01 -0.04 0.95 1.09 1hfsA1 THR 128 H 0.10 0.38 -0.06 -0.55 8.28 8.15 1hfsA1 THR 128 HA 0.10 0.36 0.79 -0.75 4.39 4.88 1hfsA1 THR 128 HB 0.08 -0.04 0.17 -0.04 4.32 4.49 1hfsA1 THR 128 HG23 0.23 -0.00 -0.21 -0.04 1.22 1.19 1hfsA1 PRO 129 HA -0.01 0.18 0.72 -0.51 4.44 4.82 1hfsA1 PRO 129 HB2 -0.00 -0.02 0.14 -0.04 2.28 2.36 1hfsA1 PRO 129 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 1hfsA1 PRO 129 HG2 0.04 0.05 -0.08 -0.04 2.03 1.99 1hfsA1 PRO 129 HG3 0.06 0.02 -0.05 -0.04 2.03 2.02 1hfsA1 PRO 129 HD2 0.10 0.08 0.19 -0.04 3.68 4.01 1hfsA1 PRO 129 HD3 0.07 0.10 0.09 -0.04 3.65 3.87 1hfsA1 LEU 130 H -0.07 0.03 -0.45 -0.55 8.37 7.32 1hfsA1 LEU 130 HA -0.27 0.26 0.72 -0.75 4.35 4.31 1hfsA1 LEU 130 HB2 -0.22 -0.04 -0.07 -0.04 1.64 1.28 1hfsA1 LEU 130 HB3 -0.66 0.01 -0.02 -0.04 1.64 0.93 1hfsA1 LEU 130 HG -0.32 -0.07 0.00 -0.04 1.64 1.21 1hfsA1 LEU 130 HD13 -0.49 0.00 -0.04 -0.04 0.93 0.37 1hfsA1 LEU 130 HD23 -0.60 0.01 0.03 -0.04 0.89 0.29 1hfsA1 THR 131 H -0.48 0.54 0.42 -0.55 8.28 8.21 1hfsA1 THR 131 HA -0.23 0.15 0.82 -0.75 4.39 4.37 1hfsA1 THR 131 HB -0.27 -0.03 0.03 -0.04 4.32 4.00 1hfsA1 THR 131 HG23 -0.14 0.02 -0.18 -0.04 1.22 0.89 1hfsA1 PHE 132 H 0.05 0.20 0.15 -0.55 8.34 8.18 1hfsA1 PHE 132 HA 0.01 0.44 1.06 -0.75 4.62 5.38 1hfsA1 PHE 132 HB2 -0.00 -0.06 0.01 -0.04 3.15 3.06 1hfsA1 PHE 132 HB3 0.10 -0.00 -0.10 -0.04 3.06 3.01 1hfsA1 PHE 132 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.99 1hfsA1 PHE 132 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.16 1hfsA1 PHE 132 HZ -0.10 0.04 -0.13 -0.04 7.32 7.09 1hfsA1 SER 133 H 0.25 0.65 0.41 -0.55 8.46 9.21 1hfsA1 SER 133 HA 0.15 0.13 0.93 -0.75 4.49 4.94 1hfsA1 SER 133 HB2 0.20 -0.01 0.04 -0.04 3.95 4.14 1hfsA1 SER 133 HB3 0.10 0.03 0.00 -0.04 3.93 4.03 1hfsA1 ARG 134 H -0.04 0.13 0.15 -0.55 8.46 8.15 1hfsA1 ARG 134 HA -0.94 0.24 0.87 -0.75 4.34 3.75 1hfsA1 ARG 134 HB2 -0.45 -0.01 0.04 -0.04 1.90 1.43 1hfsA1 ARG 134 HB3 -0.24 -0.04 0.10 -0.04 1.80 1.59 1hfsA1 ARG 134 HG2 -1.00 0.04 -0.21 -0.04 1.67 0.46 1hfsA1 ARG 134 HG3 -0.98 0.04 0.04 -0.04 1.67 0.73 1hfsA1 ARG 134 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.03 1hfsA1 ARG 134 HD3 -0.15 -0.03 -0.04 -0.04 3.22 2.96 1hfsA1 LEU 135 H -0.48 0.71 0.45 -0.55 8.37 8.50 1hfsA1 LEU 135 HA -0.10 0.12 0.88 -0.75 4.35 4.50 1hfsA1 LEU 135 HB2 -0.14 0.01 -0.05 -0.04 1.64 1.42 1hfsA1 LEU 135 HB3 -0.06 0.03 0.02 -0.04 1.64 1.59 1hfsA1 LEU 135 HG -0.10 -0.03 -0.14 -0.04 1.64 1.34 1hfsA1 LEU 135 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 1hfsA1 LEU 135 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.76 1hfsA1 TYR 136 H 0.11 0.14 0.12 -0.55 8.29 8.12 1hfsA1 TYR 136 HA -0.02 0.22 0.89 -0.75 4.56 4.89 1hfsA1 TYR 136 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1hfsA1 TYR 136 HB3 0.00 0.01 0.15 -0.04 2.98 3.11 1hfsA1 TYR 136 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 1hfsA1 TYR 136 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1hfsA1 GLU 137 H 0.02 0.19 -0.04 -0.55 8.60 8.23 1hfsA1 GLU 137 HA 0.04 0.15 0.54 -0.75 4.29 4.27 1hfsA1 GLU 137 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1hfsA1 GLU 137 HB3 0.06 0.12 -0.16 -0.04 1.99 1.97 1hfsA1 GLU 137 HG2 0.05 -0.14 -0.08 -0.04 2.34 2.14 1hfsA1 GLU 137 HG3 0.03 0.03 -0.23 -0.04 2.34 2.13 1hfsA1 GLY 138 H 0.02 0.10 0.10 -0.55 8.43 8.11 1hfsA1 GLY 138 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 1hfsA1 GLY 138 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1hfsA1 GLU 139 H 0.01 0.12 0.13 -0.55 8.60 8.31 1hfsA1 GLU 139 HA 0.02 0.15 0.83 -0.75 4.29 4.53 1hfsA1 GLU 139 HB2 0.02 -0.06 -0.00 -0.04 2.09 2.01 1hfsA1 GLU 139 HB3 0.02 -0.04 0.11 -0.04 1.99 2.03 1hfsA1 GLU 139 HG2 0.04 0.14 -0.28 -0.04 2.34 2.20 1hfsA1 GLU 139 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 1hfsA1 ALA 140 H 0.01 0.16 -0.00 -0.55 8.40 8.02 1hfsA1 ALA 140 HA -0.02 0.12 0.61 -0.75 4.34 4.30 1hfsA1 ALA 140 HB3 -0.02 -0.00 -0.41 -0.04 1.41 0.94 1hfsA1 ASP 141 H -0.04 0.04 0.09 -0.55 8.40 7.94 1hfsA1 ASP 141 HA 0.07 0.07 0.43 -0.75 4.63 4.44 1hfsA1 ASP 141 HB2 -0.29 0.09 0.27 -0.04 2.71 2.73 1hfsA1 ASP 141 HB3 -0.62 0.09 0.08 -0.04 2.70 2.21 1hfsA1 ILE 142 H 0.02 0.47 0.07 -0.55 8.25 8.27 1hfsA1 ILE 142 HA 0.15 0.34 0.71 -0.75 4.18 4.62 1hfsA1 ILE 142 HB 0.10 -0.13 0.19 -0.04 1.89 2.01 1hfsA1 ILE 142 HG12 0.18 0.29 -0.06 -0.04 1.49 1.86 1hfsA1 ILE 142 HG13 -0.11 -0.14 -0.16 -0.04 1.21 0.76 1hfsA1 ILE 142 HG23 0.06 0.04 -0.11 -0.04 0.93 0.88 1hfsA1 ILE 142 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1hfsA1 MET 143 H 0.12 0.34 0.00 -0.55 8.47 8.39 1hfsA1 MET 143 HA 0.07 0.05 0.82 -0.75 4.52 4.71 1hfsA1 MET 143 HB2 0.13 0.02 0.13 -0.04 2.15 2.39 1hfsA1 MET 143 HB3 0.09 -0.03 -0.01 -0.04 2.03 2.04 1hfsA1 MET 143 HG2 0.07 0.24 -0.15 -0.04 2.63 2.76 1hfsA1 MET 143 HG3 0.07 -0.00 -0.02 -0.04 2.56 2.56 1hfsA1 MET 143 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06 1hfsA1 ILE 144 H 0.06 0.73 0.46 -0.55 8.25 8.94 1hfsA1 ILE 144 HA 0.11 0.37 1.06 -0.75 4.18 4.97 1hfsA1 ILE 144 HB 0.03 -0.04 0.21 -0.04 1.89 2.05 1hfsA1 ILE 144 HG12 0.10 0.06 -0.08 -0.04 1.49 1.53 1hfsA1 ILE 144 HG13 0.09 0.02 -0.29 -0.04 1.21 0.99 1hfsA1 ILE 144 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1hfsA1 ILE 144 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1hfsA1 SER 145 H 0.08 0.61 0.42 -0.55 8.46 9.03 1hfsA1 SER 145 HA -0.01 0.08 0.77 -0.75 4.49 4.57 1hfsA1 SER 145 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 1hfsA1 SER 145 HB3 0.04 0.03 -0.19 -0.04 3.93 3.76 1hfsA1 PHE 146 H 0.19 0.22 0.10 -0.55 8.34 8.30 1hfsA1 PHE 146 HA 0.06 0.25 0.99 -0.75 4.62 5.16 1hfsA1 PHE 146 HB2 -0.01 0.00 -0.09 -0.04 3.15 3.01 1hfsA1 PHE 146 HB3 0.02 0.01 -0.05 -0.04 3.06 3.01 1hfsA1 PHE 146 HD2 -0.18 0.10 -0.16 -0.04 7.28 7.00 1hfsA1 PHE 146 HE2 -0.87 0.04 -0.04 -0.04 7.38 6.46 1hfsA1 PHE 146 HZ -0.69 -0.01 -0.05 -0.04 7.32 6.53 1hfsA1 ALA 147 H 0.11 0.67 0.36 -0.55 8.40 8.99 1hfsA1 ALA 147 HA 0.12 0.16 0.74 -0.75 4.34 4.61 1hfsA1 ALA 147 HB3 -0.04 0.03 -0.14 -0.04 1.41 1.22 1hfsA1 VAL 148 H 0.15 0.33 0.11 -0.55 8.24 8.29 1hfsA1 VAL 148 HA 0.19 0.05 0.85 -0.75 4.13 4.47 1hfsA1 VAL 148 HB 0.10 -0.00 0.01 -0.04 2.12 2.19 1hfsA1 VAL 148 HG13 0.09 -0.02 -0.26 -0.04 0.97 0.73 1hfsA1 VAL 148 HG23 0.10 0.02 -0.06 -0.04 0.95 0.96 1hfsA1 ARG 149 H 0.25 0.02 0.03 -0.55 8.46 8.22 1hfsA1 ARG 149 HA 0.20 0.31 0.30 -0.75 4.34 4.40 1hfsA1 ARG 149 HB2 0.11 0.17 -0.09 -0.04 1.90 2.05 1hfsA1 ARG 149 HB3 0.09 -0.02 0.18 -0.04 1.80 2.01 1hfsA1 ARG 149 HG2 0.10 -0.13 -0.13 -0.04 1.67 1.47 1hfsA1 ARG 149 HG3 0.07 0.04 -0.06 -0.04 1.67 1.69 1hfsA1 ARG 149 HD2 0.07 0.05 -0.01 -0.04 3.22 3.29 1hfsA1 ARG 149 HD3 0.11 0.09 -0.04 -0.04 3.22 3.34 1hfsA1 GLU 150 H 0.09 0.12 0.19 -0.55 8.60 8.45 1hfsA1 GLU 150 HA -0.01 0.01 0.58 -0.75 4.29 4.12 1hfsA1 GLU 150 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 1hfsA1 GLU 150 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1hfsA1 GLU 150 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1hfsA1 GLU 150 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1hfsA1 HIS 151 H -0.31 0.11 0.08 -0.55 8.41 7.74 1hfsA1 HIS 151 HA 0.02 0.25 0.90 -0.75 4.63 5.05 1hfsA1 HIS 151 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 1hfsA1 HIS 151 HB3 0.07 0.05 -0.26 -0.04 3.20 3.02 1hfsA1 HIS 151 HD2 -0.25 0.01 -0.13 -0.04 6.97 6.55 1hfsA1 HIS 151 HE1 -0.80 0.20 -0.09 -0.04 7.75 7.02 1hfsA1 GLY 152 H -0.08 0.12 -0.06 -0.55 8.43 7.86 1hfsA1 GLY 152 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1hfsA1 GLY 152 HA3 -0.01 0.20 0.60 -0.51 4.01 4.29 1hfsA1 ASP 153 H -0.30 -0.01 -0.27 -0.55 8.40 7.28 1hfsA1 ASP 153 HA -0.00 0.28 0.86 -0.75 4.63 5.01 1hfsA1 ASP 153 HB2 0.15 -0.08 0.11 -0.04 2.71 2.84 1hfsA1 ASP 153 HB3 0.13 0.11 -0.13 -0.04 2.70 2.77 1hfsA1 PHE 154 H 0.13 0.17 0.07 -0.55 8.34 8.16 1hfsA1 PHE 154 HA -0.23 0.11 0.39 -0.75 4.62 4.13 1hfsA1 PHE 154 HB2 -0.21 -0.01 0.09 -0.04 3.15 2.98 1hfsA1 PHE 154 HB3 -0.67 0.03 0.02 -0.04 3.06 2.40 1hfsA1 PHE 154 HD2 -0.74 0.00 -0.05 -0.04 7.28 6.45 1hfsA1 PHE 154 HE2 -0.15 -0.00 -0.00 -0.04 7.38 7.19 1hfsA1 PHE 154 HZ -0.10 -0.01 0.00 -0.04 7.32 7.17 1hfsA1 TYR 155 H 0.05 0.01 -0.40 -0.55 8.29 7.39 1hfsA1 TYR 155 HA -0.12 0.28 0.93 -0.75 4.56 4.90 1hfsA1 TYR 155 HB2 -0.23 -0.05 0.04 -0.04 3.06 2.77 1hfsA1 TYR 155 HB3 -0.04 0.08 -0.06 -0.04 2.98 2.92 1hfsA1 TYR 155 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 1hfsA1 TYR 155 HE2 0.15 0.01 -0.06 -0.04 6.85 6.90 1hfsA1 PRO 156 HA -0.01 0.04 0.32 -0.51 4.44 4.28 1hfsA1 PRO 156 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 1hfsA1 PRO 156 HB3 0.02 -0.10 -0.18 -0.04 2.02 1.71 1hfsA1 PRO 156 HG2 -0.10 0.03 0.01 -0.04 2.03 1.93 1hfsA1 PRO 156 HG3 -0.12 -0.01 -0.04 -0.04 2.03 1.81 1hfsA1 PRO 156 HD2 -0.09 0.09 0.14 -0.04 3.68 3.78 1hfsA1 PRO 156 HD3 -0.25 0.40 -0.06 -0.04 3.65 3.69 1hfsA1 PHE 157 H 0.26 0.56 0.12 -0.55 8.34 8.73 1hfsA1 PHE 157 HA 0.14 0.17 0.55 -0.75 4.62 4.73 1hfsA1 PHE 157 HB2 0.10 -0.11 0.06 -0.04 3.15 3.17 1hfsA1 PHE 157 HB3 0.06 -0.06 0.10 -0.04 3.06 3.11 1hfsA1 PHE 157 HD2 -0.09 -0.01 -0.23 -0.04 7.28 6.91 1hfsA1 PHE 157 HE2 -0.43 -0.03 -0.36 -0.04 7.38 6.52 1hfsA1 PHE 157 HZ -0.65 0.10 -0.33 -0.04 7.32 6.39 1hfsA1 ASP 158 H 0.26 0.24 0.10 -0.55 8.40 8.46 1hfsA1 ASP 158 HA 0.11 0.19 0.90 -0.75 4.63 5.08 1hfsA1 ASP 158 HB2 0.07 -0.00 0.15 -0.04 2.71 2.89 1hfsA1 ASP 158 HB3 0.11 0.03 -0.05 -0.04 2.70 2.74 1hfsA1 GLY 159 H 0.11 -0.11 -0.10 -0.55 8.43 7.78 1hfsA1 GLY 159 HA2 0.03 -0.08 0.29 -0.51 4.01 3.75 1hfsA1 GLY 159 HA3 0.03 0.17 0.54 -0.51 4.01 4.23 1hfsA1 PRO 160 HA -0.08 0.01 0.32 -0.51 4.44 4.17 1hfsA1 PRO 160 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 1hfsA1 PRO 160 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 1hfsA1 PRO 160 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.07 1hfsA1 PRO 160 HG3 -0.03 0.17 0.14 -0.04 2.03 2.27 1hfsA1 PRO 160 HD2 -0.00 0.13 0.20 -0.04 3.68 3.96 1hfsA1 PRO 160 HD3 0.00 0.01 0.22 -0.04 3.65 3.84 1hfsA1 GLY 161 H -0.11 0.01 0.08 -0.55 8.43 7.86 1hfsA1 GLY 161 HA2 -0.07 -0.03 0.26 -0.51 4.01 3.66 1hfsA1 GLY 161 HA3 -0.03 0.05 0.44 -0.51 4.01 3.95 1hfsA1 ASN 162 H -0.01 0.04 0.09 -0.55 8.53 8.11 1hfsA1 ASN 162 HA 0.02 -0.01 0.31 -0.75 4.76 4.32 1hfsA1 ASN 162 HB2 0.03 0.27 -0.15 -0.04 2.88 2.98 1hfsA1 ASN 162 HB3 0.04 -0.09 0.18 -0.04 2.79 2.88 1hfsA1 ASN 162 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1hfsA1 ASN 162 HD22 0.02 0.16 -0.11 -0.04 7.74 7.77 1hfsA1 VAL 163 H 0.06 0.09 0.17 -0.55 8.24 8.01 1hfsA1 VAL 163 HA 0.05 0.03 0.52 -0.75 4.13 3.97 1hfsA1 VAL 163 HB 0.19 -0.05 0.14 -0.04 2.12 2.37 1hfsA1 VAL 163 HG13 0.23 0.00 -0.11 -0.04 0.97 1.04 1hfsA1 VAL 163 HG23 0.10 0.01 0.05 -0.04 0.95 1.07 1hfsA1 LEU 164 H 0.01 0.13 0.25 -0.55 8.37 8.22 1hfsA1 LEU 164 HA -0.10 0.16 0.73 -0.75 4.35 4.38 1hfsA1 LEU 164 HB2 0.01 0.03 0.09 -0.04 1.64 1.72 1hfsA1 LEU 164 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1hfsA1 LEU 164 HG -0.07 0.15 0.05 -0.04 1.64 1.72 1hfsA1 LEU 164 HD13 -0.32 -0.01 -0.01 -0.04 0.93 0.54 1hfsA1 LEU 164 HD23 -0.23 0.00 -0.16 -0.04 0.89 0.47 1hfsA1 ALA 165 H 0.04 0.28 0.18 -0.55 8.40 8.36 1hfsA1 ALA 165 HA -0.19 0.02 0.49 -0.75 4.34 3.91 1hfsA1 ALA 165 HB3 -0.27 0.07 0.02 -0.04 1.41 1.19 1hfsA1 HIS 166 H -0.12 0.67 0.33 -0.55 8.41 8.74 1hfsA1 HIS 166 HA -0.11 0.10 0.54 -0.75 4.63 4.41 1hfsA1 HIS 166 HB2 -0.33 0.05 0.07 -0.04 3.26 3.02 1hfsA1 HIS 166 HB3 -0.05 0.07 0.00 -0.04 3.20 3.18 1hfsA1 HIS 166 HD2 -0.25 -0.02 -0.12 -0.04 6.97 6.53 1hfsA1 HIS 166 HE1 -0.23 0.45 -0.07 -0.04 7.75 7.86 1hfsA1 ALA 167 H -0.19 0.26 0.18 -0.55 8.40 8.11 1hfsA1 ALA 167 HA -0.17 0.28 0.97 -0.75 4.34 4.67 1hfsA1 ALA 167 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 1hfsA1 TYR 168 H 0.08 0.66 0.18 -0.55 8.29 8.66 1hfsA1 TYR 168 HA -0.15 0.08 0.84 -0.75 4.56 4.57 1hfsA1 TYR 168 HB2 -0.07 0.03 0.17 -0.04 3.06 3.15 1hfsA1 TYR 168 HB3 -0.10 0.03 0.03 -0.04 2.98 2.89 1hfsA1 TYR 168 HD2 -0.15 0.10 -0.04 -0.04 7.15 7.02 1hfsA1 TYR 168 HE2 -0.14 -0.04 -0.11 -0.04 6.85 6.52 1hfsA1 ALA 169 H -0.05 0.02 0.13 -0.55 8.40 7.94 1hfsA1 ALA 169 HA -0.15 0.34 0.40 -0.75 4.34 4.17 1hfsA1 ALA 169 HB3 -0.19 -0.01 0.09 -0.04 1.41 1.26 1hfsA1 PRO 170 HA -1.21 0.07 0.33 -0.51 4.44 3.12 1hfsA1 PRO 170 HB2 -0.67 -0.04 -0.32 -0.04 2.28 1.21 1hfsA1 PRO 170 HB3 -2.02 -0.08 -0.15 -0.04 2.02 -0.27 1hfsA1 PRO 170 HG2 -0.36 0.15 -0.33 -0.04 2.03 1.45 1hfsA1 PRO 170 HG3 -0.50 0.31 -0.05 -0.04 2.03 1.75 1hfsA1 PRO 170 HD2 -0.31 0.06 -0.01 -0.04 3.68 3.38 1hfsA1 PRO 170 HD3 -0.22 0.20 0.03 -0.04 3.65 3.61 1hfsA1 GLY 171 H -1.36 0.25 0.09 -0.55 8.43 6.87 1hfsA1 GLY 171 HA2 -0.28 -0.03 0.28 -0.51 4.01 3.46 1hfsA1 GLY 171 HA3 -0.24 0.13 0.61 -0.51 4.01 4.01 1hfsA1 PRO 172 HA 0.10 0.16 0.60 -0.51 4.44 4.79 1hfsA1 PRO 172 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1hfsA1 PRO 172 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1hfsA1 PRO 172 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.96 1hfsA1 PRO 172 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1hfsA1 PRO 172 HD2 -0.08 0.13 0.23 -0.04 3.68 3.92 1hfsA1 PRO 172 HD3 -0.04 0.12 0.16 -0.04 3.65 3.84 1hfsA1 GLY 173 H 0.04 0.07 0.15 -0.55 8.43 8.15 1hfsA1 GLY 173 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1hfsA1 GLY 173 HA3 -0.02 -0.06 0.41 -0.51 4.01 3.83 1hfsA1 ILE 174 H -0.08 0.05 0.19 -0.55 8.25 7.86 1hfsA1 ILE 174 HA -0.05 0.06 0.38 -0.75 4.18 3.82 1hfsA1 ILE 174 HB -0.15 -0.05 0.12 -0.04 1.89 1.77 1hfsA1 ILE 174 HG12 -0.85 0.02 -0.01 -0.04 1.49 0.61 1hfsA1 ILE 174 HG13 -0.07 0.01 0.04 -0.04 1.21 1.15 1hfsA1 ILE 174 HG23 -0.39 -0.00 -0.07 -0.04 0.93 0.43 1hfsA1 ILE 174 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 1hfsA1 ASN 175 H -0.10 0.24 -0.32 -0.55 8.53 7.80 1hfsA1 ASN 175 HA -0.04 -0.12 0.28 -0.75 4.76 4.14 1hfsA1 ASN 175 HB2 -0.10 0.04 -0.37 -0.04 2.88 2.41 1hfsA1 ASN 175 HB3 -0.17 0.28 -0.36 -0.04 2.79 2.49 1hfsA1 ASN 175 HD21 -0.06 -0.14 -0.05 -0.04 7.03 6.73 1hfsA1 ASN 175 HD22 -0.09 0.33 -0.12 -0.04 7.74 7.82 1hfsA1 GLY 176 H 0.08 0.21 -0.17 -0.55 8.43 8.01 1hfsA1 GLY 176 HA2 0.26 0.14 0.32 -0.51 4.01 4.21 1hfsA1 GLY 176 HA3 0.52 0.10 0.50 -0.51 4.01 4.62 1hfsA1 ASP 177 H 0.14 0.44 -0.33 -0.55 8.40 8.09 1hfsA1 ASP 177 HA 0.13 -0.02 0.62 -0.75 4.63 4.60 1hfsA1 ASP 177 HB2 0.10 0.03 0.13 -0.04 2.71 2.93 1hfsA1 ASP 177 HB3 0.18 -0.02 0.10 -0.04 2.70 2.92 1hfsA1 ALA 178 H 0.09 0.57 0.31 -0.55 8.40 8.82 1hfsA1 ALA 178 HA -0.14 0.20 1.06 -0.75 4.34 4.71 1hfsA1 ALA 178 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.23 1hfsA1 HIS 179 H -0.15 0.79 0.37 -0.55 8.41 8.88 1hfsA1 HIS 179 HA -0.07 0.22 1.04 -0.75 4.63 5.07 1hfsA1 HIS 179 HB2 -0.07 -0.03 0.06 -0.04 3.26 3.18 1hfsA1 HIS 179 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.06 1hfsA1 HIS 179 HD2 0.11 0.15 -0.43 -0.04 6.97 6.74 1hfsA1 HIS 179 HE1 0.34 -0.04 -0.13 -0.04 7.75 7.87 1hfsA1 PHE 180 H -0.05 0.64 0.42 -0.55 8.34 8.81 1hfsA1 PHE 180 HA -0.21 0.15 1.03 -0.75 4.62 4.84 1hfsA1 PHE 180 HB2 -1.09 -0.04 0.13 -0.04 3.15 2.11 1hfsA1 PHE 180 HB3 -0.73 0.03 -0.01 -0.04 3.06 2.31 1hfsA1 PHE 180 HD2 -0.85 0.10 -0.08 -0.04 7.28 6.41 1hfsA1 PHE 180 HE2 -0.29 -0.01 -0.23 -0.04 7.38 6.81 1hfsA1 PHE 180 HZ -0.20 0.02 -0.10 -0.04 7.32 7.00 1hfsA1 ASP 181 H -0.25 0.64 0.30 -0.55 8.40 8.53 1hfsA1 ASP 181 HA -0.80 0.18 0.64 -0.75 4.63 3.90 1hfsA1 ASP 181 HB2 -1.23 0.03 -0.05 -0.04 2.71 1.42 1hfsA1 ASP 181 HB3 -0.26 0.06 0.23 -0.04 2.70 2.69 1hfsA1 ASP 182 H 0.09 0.78 0.37 -0.55 8.40 9.08 1hfsA1 ASP 182 HA 0.51 0.13 0.50 -0.75 4.63 5.02 1hfsA1 ASP 182 HB2 0.24 0.00 -0.04 -0.04 2.71 2.87 1hfsA1 ASP 182 HB3 0.14 -0.01 -0.09 -0.04 2.70 2.70 1hfsA1 ASP 183 H -0.00 0.05 -0.40 -0.55 8.40 7.51 1hfsA1 ASP 183 HA 0.00 0.13 0.58 -0.75 4.63 4.59 1hfsA1 ASP 183 HB2 -0.01 -0.01 -0.10 -0.04 2.71 2.55 1hfsA1 ASP 183 HB3 -0.02 0.01 -0.15 -0.04 2.70 2.50 1hfsA1 GLU 184 H -0.10 0.33 -0.37 -0.55 8.60 7.91 1hfsA1 GLU 184 HA -0.30 0.03 0.66 -0.75 4.29 3.93 1hfsA1 GLU 184 HB2 -1.32 0.05 -0.06 -0.04 2.09 0.72 1hfsA1 GLU 184 HB3 -0.92 -0.08 -0.00 -0.04 1.99 0.95 1hfsA1 GLU 184 HG2 -0.21 0.17 0.14 -0.04 2.34 2.39 1hfsA1 GLU 184 HG3 -0.50 -0.03 0.08 -0.04 2.34 1.85 1hfsA1 GLN 185 H -0.38 0.12 0.07 -0.55 8.47 7.73 1hfsA1 GLN 185 HA -0.16 0.17 0.75 -0.75 4.36 4.37 1hfsA1 GLN 185 HB2 -0.12 0.06 0.04 -0.04 2.15 2.09 1hfsA1 GLN 185 HB3 -0.16 -0.10 0.19 -0.04 2.02 1.91 1hfsA1 GLN 185 HG2 -0.06 -0.04 -0.02 -0.04 2.40 2.25 1hfsA1 GLN 185 HG3 -0.06 -0.00 -0.22 -0.04 2.39 2.06 1hfsA1 GLN 185 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 1hfsA1 GLN 185 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1hfsA1 TRP 186 H -0.03 0.20 0.05 -0.55 7.97 7.64 1hfsA1 TRP 186 HA -0.03 0.32 0.73 -0.75 4.62 4.88 1hfsA1 TRP 186 HB2 -0.07 -0.09 0.08 -0.04 3.23 3.11 1hfsA1 TRP 186 HB3 -0.02 -0.03 0.00 -0.04 3.23 3.14 1hfsA1 TRP 186 HD1 -0.00 -0.04 0.01 -0.04 7.22 7.15 1hfsA1 TRP 186 HE1 0.11 0.18 -0.31 -0.04 10.20 10.14 1hfsA1 TRP 186 HE3 -0.02 0.03 -0.19 -0.04 7.59 7.37 1hfsA1 TRP 186 HZ2 -0.00 0.14 0.09 -0.04 7.44 7.63 1hfsA1 TRP 186 HZ3 -0.06 0.01 -0.25 -0.04 7.13 6.79 1hfsA1 TRP 186 HH2 0.01 -0.00 -0.11 -0.04 7.19 7.05 1hfsA1 THR 187 H 0.19 0.62 0.31 -0.55 8.28 8.85 1hfsA1 THR 187 HA 0.08 0.24 0.88 -0.75 4.39 4.84 1hfsA1 THR 187 HB 0.05 -0.27 0.04 -0.04 4.32 4.09 1hfsA1 THR 187 HG23 0.00 0.03 -0.35 -0.04 1.22 0.86 1hfsA1 LYS 188 H 0.05 0.15 0.16 -0.55 8.42 8.23 1hfsA1 LYS 188 HA 0.08 0.12 0.95 -0.75 4.32 4.71 1hfsA1 LYS 188 HB2 0.02 0.03 0.17 -0.04 1.87 2.04 1hfsA1 LYS 188 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 1hfsA1 LYS 188 HG2 0.02 -0.01 0.06 -0.04 1.46 1.50 1hfsA1 LYS 188 HG3 0.02 0.01 -0.15 -0.04 1.46 1.30 1hfsA1 LYS 188 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1hfsA1 LYS 188 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1hfsA1 LYS 188 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1hfsA1 LYS 188 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1hfsA1 ASP 189 H 0.05 0.00 -0.02 -0.55 8.40 7.89 1hfsA1 ASP 189 HA 0.04 0.26 0.94 -0.75 4.63 5.11 1hfsA1 ASP 189 HB2 0.03 -0.11 0.21 -0.04 2.71 2.79 1hfsA1 ASP 189 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 1hfsA1 THR 190 H 0.04 0.12 0.13 -0.55 8.28 8.02 1hfsA1 THR 190 HA 0.06 0.08 0.44 -0.75 4.39 4.21 1hfsA1 THR 190 HB 0.04 0.19 0.10 -0.04 4.32 4.60 1hfsA1 THR 190 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 1hfsA1 THR 191 H 0.03 -0.10 -0.23 -0.55 8.28 7.44 1hfsA1 THR 191 HA 0.03 0.18 0.58 -0.75 4.39 4.42 1hfsA1 THR 191 HB 0.01 -0.01 0.10 -0.04 4.32 4.37 1hfsA1 THR 191 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.19 1hfsA1 GLY 192 H 0.01 0.07 0.11 -0.55 8.43 8.07 1hfsA1 GLY 192 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 1hfsA1 GLY 192 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 1hfsA1 THR 193 H -0.18 0.48 0.23 -0.55 8.28 8.27 1hfsA1 THR 193 HA -0.18 0.15 0.85 -0.75 4.39 4.45 1hfsA1 THR 193 HB -0.93 -0.01 0.04 -0.04 4.32 3.37 1hfsA1 THR 193 HG23 -0.77 0.02 -0.11 -0.04 1.22 0.32 1hfsA1 ASN 194 H 0.21 0.22 0.01 -0.55 8.53 8.43 1hfsA1 ASN 194 HA 0.18 0.15 0.51 -0.75 4.76 4.84 1hfsA1 ASN 194 HB2 0.17 0.26 0.04 -0.04 2.88 3.30 1hfsA1 ASN 194 HB3 0.23 -0.07 0.12 -0.04 2.79 3.03 1hfsA1 ASN 194 HD21 0.12 0.04 -0.24 -0.04 7.03 6.91 1hfsA1 ASN 194 HD22 0.11 0.46 -0.34 -0.04 7.74 7.94 1hfsA1 LEU 195 H 0.26 0.63 0.37 -0.55 8.37 9.08 1hfsA1 LEU 195 HA 0.21 0.09 0.36 -0.75 4.35 4.25 1hfsA1 LEU 195 HB2 0.17 0.01 0.09 -0.04 1.64 1.87 1hfsA1 LEU 195 HB3 0.07 0.00 0.12 -0.04 1.64 1.79 1hfsA1 LEU 195 HG -0.20 -0.01 -0.26 -0.04 1.64 1.13 1hfsA1 LEU 195 HD13 -1.04 -0.00 -0.02 -0.04 0.93 -0.17 1hfsA1 LEU 195 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.70 1hfsA1 PHE 196 H 0.20 0.15 -0.02 -0.55 8.34 8.12 1hfsA1 PHE 196 HA -0.07 0.14 0.37 -0.75 4.62 4.31 1hfsA1 PHE 196 HB2 -0.05 0.01 0.13 -0.04 3.15 3.19 1hfsA1 PHE 196 HB3 -0.05 -0.04 0.09 -0.04 3.06 3.02 1hfsA1 PHE 196 HD2 -0.14 0.05 -0.03 -0.04 7.28 7.13 1hfsA1 PHE 196 HE2 -0.32 0.07 -0.38 -0.04 7.38 6.71 1hfsA1 PHE 196 HZ -0.13 0.05 -0.13 -0.04 7.32 7.07 1hfsA1 LEU 197 H 0.01 0.07 -0.28 -0.55 8.37 7.62 1hfsA1 LEU 197 HA -0.71 0.07 0.34 -0.75 4.35 3.30 1hfsA1 LEU 197 HB2 0.15 0.06 0.07 -0.04 1.64 1.88 1hfsA1 LEU 197 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 1hfsA1 LEU 197 HG 0.03 -0.10 -0.00 -0.04 1.64 1.52 1hfsA1 LEU 197 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1hfsA1 LEU 197 HD23 -0.51 0.02 -0.02 -0.04 0.89 0.34 1hfsA1 VAL 198 H 0.12 0.41 -0.16 -0.55 8.24 8.07 1hfsA1 VAL 198 HA 0.13 0.08 0.39 -0.75 4.13 3.97 1hfsA1 VAL 198 HB 0.33 0.05 0.03 -0.04 2.12 2.49 1hfsA1 VAL 198 HG13 0.25 -0.00 -0.15 -0.04 0.97 1.03 1hfsA1 VAL 198 HG23 0.10 0.03 -0.04 -0.04 0.95 1.01 1hfsA1 ALA 199 H 0.03 0.67 -0.16 -0.55 8.40 8.39 1hfsA1 ALA 199 HA 0.37 -0.01 0.28 -0.75 4.34 4.23 1hfsA1 ALA 199 HB3 -0.08 0.00 0.01 -0.04 1.41 1.30 1hfsA1 ALA 200 H -0.21 0.60 -0.18 -0.55 8.40 8.06 1hfsA1 ALA 200 HA 0.12 0.05 0.38 -0.75 4.34 4.14 1hfsA1 ALA 200 HB3 -0.41 0.01 0.09 -0.04 1.41 1.06 1hfsA1 HIS 201 H 0.14 0.43 -0.23 -0.55 8.41 8.21 1hfsA1 HIS 201 HA 0.18 -0.01 0.32 -0.75 4.63 4.36 1hfsA1 HIS 201 HB2 0.09 0.05 0.08 -0.04 3.26 3.45 1hfsA1 HIS 201 HB3 0.09 0.08 0.15 -0.04 3.20 3.47 1hfsA1 HIS 201 HD2 0.17 -0.04 -0.39 -0.04 6.97 6.66 1hfsA1 HIS 201 HE1 0.14 0.15 -0.37 -0.04 7.75 7.62 1hfsA1 GLU 202 H 0.21 0.66 -0.08 -0.55 8.60 8.84 1hfsA1 GLU 202 HA 0.20 0.00 0.29 -0.75 4.29 4.03 1hfsA1 GLU 202 HB2 0.03 0.07 0.02 -0.04 2.09 2.17 1hfsA1 GLU 202 HB3 -0.10 -0.03 -0.11 -0.04 1.99 1.71 1hfsA1 GLU 202 HG2 0.02 0.26 -0.09 -0.04 2.34 2.49 1hfsA1 GLU 202 HG3 -0.54 -0.06 -0.18 -0.04 2.34 1.52 1hfsA1 ILE 203 H 0.11 0.59 -0.27 -0.55 8.25 8.12 1hfsA1 ILE 203 HA -0.03 0.03 0.33 -0.75 4.18 3.75 1hfsA1 ILE 203 HB 0.24 0.13 0.04 -0.04 1.89 2.25 1hfsA1 ILE 203 HG12 0.05 0.30 0.01 -0.04 1.49 1.81 1hfsA1 ILE 203 HG13 -0.06 -0.09 -0.15 -0.04 1.21 0.87 1hfsA1 ILE 203 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.52 1hfsA1 ILE 203 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1hfsA1 GLY 204 H 0.01 0.41 -0.40 -0.55 8.43 7.89 1hfsA1 GLY 204 HA2 -1.07 -0.01 0.33 -0.51 4.01 2.75 1hfsA1 GLY 204 HA3 -0.34 0.04 0.28 -0.51 4.01 3.47 1hfsA1 HIS 205 H -0.21 0.35 -0.26 -0.55 8.41 7.74 1hfsA1 HIS 205 HA -0.23 0.20 0.43 -0.75 4.63 4.27 1hfsA1 HIS 205 HB2 -0.10 0.12 0.08 -0.04 3.26 3.32 1hfsA1 HIS 205 HB3 -0.15 -0.00 -0.17 -0.04 3.20 2.83 1hfsA1 HIS 205 HD2 0.12 -0.09 -0.10 -0.04 6.97 6.86 1hfsA1 HIS 205 HE1 -0.74 -0.13 -0.15 -0.04 7.75 6.68 1hfsA1 SER 206 H -0.00 0.44 -0.15 -0.55 8.46 8.20 1hfsA1 SER 206 HA 0.08 0.27 0.37 -0.75 4.49 4.45 1hfsA1 SER 206 HB2 0.04 0.00 0.09 -0.04 3.95 4.05 1hfsA1 SER 206 HB3 0.22 0.01 0.08 -0.04 3.93 4.20 1hfsA1 LEU 207 H -0.10 0.34 -0.53 -0.55 8.37 7.54 1hfsA1 LEU 207 HA 0.42 0.04 0.72 -0.75 4.35 4.78 1hfsA1 LEU 207 HB2 -0.31 0.08 0.09 -0.04 1.64 1.46 1hfsA1 LEU 207 HB3 0.07 -0.06 0.12 -0.04 1.64 1.73 1hfsA1 LEU 207 HG -0.21 0.24 -0.05 -0.04 1.64 1.58 1hfsA1 LEU 207 HD13 -0.48 -0.04 -0.08 -0.04 0.93 0.30 1hfsA1 LEU 207 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 1hfsA1 GLY 208 H -0.11 0.38 -0.25 -0.55 8.43 7.90 1hfsA1 GLY 208 HA2 -0.25 -0.04 0.33 -0.51 4.01 3.54 1hfsA1 GLY 208 HA3 -0.16 0.30 0.95 -0.51 4.01 4.60 1hfsA1 LEU 209 H -0.22 0.48 0.16 -0.55 8.37 8.24 1hfsA1 LEU 209 HA -0.17 0.08 0.57 -0.75 4.35 4.07 1hfsA1 LEU 209 HB2 -0.27 -0.05 -0.18 -0.04 1.64 1.10 1hfsA1 LEU 209 HB3 -0.10 0.05 -0.00 -0.04 1.64 1.54 1hfsA1 LEU 209 HG -0.29 0.10 -0.04 -0.04 1.64 1.37 1hfsA1 LEU 209 HD13 -0.25 -0.05 -0.00 -0.04 0.93 0.58 1hfsA1 LEU 209 HD23 -0.03 -0.01 -0.24 -0.04 0.89 0.57 1hfsA1 PHE 210 H 0.07 0.08 0.16 -0.55 8.34 8.10 1hfsA1 PHE 210 HA -0.05 0.15 0.74 -0.75 4.62 4.71 1hfsA1 PHE 210 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1hfsA1 PHE 210 HB3 -0.01 -0.07 0.15 -0.04 3.06 3.08 1hfsA1 PHE 210 HD2 -0.06 -0.03 0.06 -0.04 7.28 7.20 1hfsA1 PHE 210 HE2 -0.07 -0.03 0.02 -0.04 7.38 7.27 1hfsA1 PHE 210 HZ -0.06 -0.03 0.01 -0.04 7.32 7.20 1hfsA1 HIS 211 H 0.15 0.05 0.11 -0.55 8.41 8.18 1hfsA1 HIS 211 HA 0.11 0.25 0.53 -0.75 4.63 4.77 1hfsA1 HIS 211 HB2 0.10 -0.10 0.08 -0.04 3.26 3.30 1hfsA1 HIS 211 HB3 0.08 0.07 0.11 -0.04 3.20 3.41 1hfsA1 HIS 211 HD2 0.16 0.10 -0.22 -0.04 6.97 6.98 1hfsA1 HIS 211 HE1 0.15 -0.02 0.01 -0.04 7.75 7.83 1hfsA1 SER 212 H 0.25 0.61 0.07 -0.55 8.46 8.85 1hfsA1 SER 212 HA 0.15 0.17 0.80 -0.75 4.49 4.86 1hfsA1 SER 212 HB2 0.15 0.10 -0.08 -0.04 3.95 4.08 1hfsA1 SER 212 HB3 0.20 -0.00 -0.17 -0.04 3.93 3.91 1hfsA1 ALA 213 H 0.12 0.13 0.12 -0.55 8.40 8.23 1hfsA1 ALA 213 HA 0.20 0.21 0.63 -0.75 4.34 4.62 1hfsA1 ALA 213 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1hfsA1 ASN 214 H 0.14 -0.01 -0.15 -0.55 8.53 7.97 1hfsA1 ASN 214 HA 0.02 0.12 0.58 -0.75 4.76 4.72 1hfsA1 ASN 214 HB2 0.05 0.05 0.10 -0.04 2.88 3.04 1hfsA1 ASN 214 HB3 0.08 -0.07 0.13 -0.04 2.79 2.88 1hfsA1 ASN 214 HD21 0.00 0.08 -0.01 -0.04 7.03 7.07 1hfsA1 ASN 214 HD22 0.03 -0.06 0.03 -0.04 7.74 7.69 1hfsA1 THR 215 H -0.13 0.19 0.21 -0.55 8.28 8.00 1hfsA1 THR 215 HA -1.27 0.14 0.26 -0.75 4.39 2.77 1hfsA1 THR 215 HB -0.44 0.05 0.07 -0.04 4.32 3.96 1hfsA1 THR 215 HG23 -0.31 0.03 0.08 -0.04 1.22 0.98 1hfsA1 GLU 216 H -0.08 -0.09 -0.42 -0.55 8.60 7.46 1hfsA1 GLU 216 HA -0.00 0.29 0.83 -0.75 4.29 4.66 1hfsA1 GLU 216 HB2 -0.03 -0.10 -0.01 -0.04 2.09 1.92 1hfsA1 GLU 216 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1hfsA1 GLU 216 HG2 -0.08 0.11 -0.11 -0.04 2.34 2.22 1hfsA1 GLU 216 HG3 -0.08 -0.10 -0.09 -0.04 2.34 2.02 1hfsA1 ALA 217 H 0.05 0.40 -0.23 -0.55 8.40 8.07 1hfsA1 ALA 217 HA 0.06 -0.05 0.57 -0.75 4.34 4.17 1hfsA1 ALA 217 HB3 0.13 -0.00 0.04 -0.04 1.41 1.54 1hfsA1 LEU 218 H 0.11 -0.02 0.23 -0.55 8.37 8.14 1hfsA1 LEU 218 HA 0.25 0.16 0.46 -0.75 4.35 4.47 1hfsA1 LEU 218 HB2 0.24 0.01 0.12 -0.04 1.64 1.96 1hfsA1 LEU 218 HB3 0.17 -0.09 0.13 -0.04 1.64 1.81 1hfsA1 LEU 218 HG 0.25 0.06 -0.29 -0.04 1.64 1.61 1hfsA1 LEU 218 HD13 0.17 0.02 0.03 -0.04 0.93 1.11 1hfsA1 LEU 218 HD23 0.10 -0.01 -0.20 -0.04 0.89 0.74 1hfsA1 MET 219 H 0.20 -0.10 -0.19 -0.55 8.47 7.82 1hfsA1 MET 219 HA 0.09 0.27 0.45 -0.75 4.52 4.58 1hfsA1 MET 219 HB2 0.16 -0.14 0.02 -0.04 2.15 2.15 1hfsA1 MET 219 HB3 0.10 0.13 0.11 -0.04 2.03 2.33 1hfsA1 MET 219 HG2 0.24 -0.17 -0.03 -0.04 2.63 2.63 1hfsA1 MET 219 HG3 0.06 0.11 -0.05 -0.04 2.56 2.65 1hfsA1 MET 219 HE3 -0.79 0.03 -0.23 -0.04 2.10 1.07 1hfsA1 TYR 220 H 0.36 0.37 -0.77 -0.55 8.29 7.70 1hfsA1 TYR 220 HA 0.09 0.17 0.48 -0.75 4.56 4.54 1hfsA1 TYR 220 HB2 0.11 0.05 -0.03 -0.04 3.06 3.15 1hfsA1 TYR 220 HB3 0.12 0.10 -0.02 -0.04 2.98 3.14 1hfsA1 TYR 220 HD2 0.07 0.15 -0.19 -0.04 7.15 7.15 1hfsA1 TYR 220 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 1hfsA1 PRO 221 HA -0.84 0.10 0.39 -0.51 4.44 3.58 1hfsA1 PRO 221 HB2 -0.42 -0.02 -0.02 -0.04 2.28 1.79 1hfsA1 PRO 221 HB3 -0.36 0.00 0.07 -0.04 2.02 1.69 1hfsA1 PRO 221 HG2 -0.31 0.00 0.05 -0.04 2.03 1.73 1hfsA1 PRO 221 HG3 -0.36 0.02 0.07 -0.04 2.03 1.73 1hfsA1 PRO 221 HD2 -1.70 0.04 0.17 -0.04 3.68 2.15 1hfsA1 PRO 221 HD3 -0.36 0.31 0.29 -0.04 3.65 3.85 1hfsA1 LEU 222 H -0.37 0.10 -0.21 -0.55 8.37 7.34 1hfsA1 LEU 222 HA -0.00 0.14 0.96 -0.75 4.35 4.69 1hfsA1 LEU 222 HB2 0.24 -0.00 0.00 -0.04 1.64 1.84 1hfsA1 LEU 222 HB3 0.10 0.05 0.00 -0.04 1.64 1.75 1hfsA1 LEU 222 HG -0.18 -0.06 -0.07 -0.04 1.64 1.29 1hfsA1 LEU 222 HD13 0.09 -0.00 -0.02 -0.04 0.93 0.96 1hfsA1 LEU 222 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.70 1hfsA1 TYR 223 H 0.16 0.09 0.14 -0.55 8.29 8.12 1hfsA1 TYR 223 HA 0.00 0.14 0.47 -0.75 4.56 4.42 1hfsA1 TYR 223 HB2 -0.04 0.03 0.05 -0.04 3.06 3.06 1hfsA1 TYR 223 HB3 -0.01 -0.03 0.09 -0.04 2.98 2.99 1hfsA1 TYR 223 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 1hfsA1 TYR 223 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 1hfsA1 HIS 224 H -0.91 0.33 0.18 -0.55 8.41 7.46 1hfsA1 HIS 224 HA -0.28 0.04 0.57 -0.75 4.63 4.21 1hfsA1 HIS 224 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 1hfsA1 HIS 224 HB3 -0.08 0.08 -0.18 -0.04 3.20 2.98 1hfsA1 HIS 224 HD2 -0.09 0.20 -0.26 -0.04 6.97 6.78 1hfsA1 HIS 224 HE1 -0.02 0.11 0.01 -0.04 7.75 7.81 1hfsA1 SER 225 H -0.13 0.10 0.12 -0.55 8.46 8.01 1hfsA1 SER 225 HA -0.24 0.06 0.71 -0.75 4.49 4.26 1hfsA1 SER 225 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 1hfsA1 SER 225 HB3 0.03 0.20 0.19 -0.04 3.93 4.30 1hfsA1 LEU 226 H -0.01 0.10 0.15 -0.55 8.37 8.06 1hfsA1 LEU 226 HA 0.07 0.21 0.77 -0.75 4.35 4.65 1hfsA1 LEU 226 HB2 0.05 -0.08 -0.13 -0.04 1.64 1.45 1hfsA1 LEU 226 HB3 0.07 -0.05 -0.06 -0.04 1.64 1.56 1hfsA1 LEU 226 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 1hfsA1 LEU 226 HD13 0.19 0.00 -0.09 -0.04 0.93 0.99 1hfsA1 LEU 226 HD23 0.13 0.05 -0.11 -0.04 0.89 0.91 1hfsA1 THR 227 H 0.04 0.18 0.11 -0.55 8.28 8.06 1hfsA1 THR 227 HA 0.03 0.13 0.52 -0.75 4.39 4.31 1hfsA1 THR 227 HB 0.02 0.01 0.03 -0.04 4.32 4.34 1hfsA1 THR 227 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1hfsA1 ASP 228 H 0.04 0.16 -0.11 -0.55 8.40 7.95 1hfsA1 ASP 228 HA 0.03 0.14 0.74 -0.75 4.63 4.78 1hfsA1 ASP 228 HB2 0.02 0.11 -0.16 -0.04 2.71 2.65 1hfsA1 ASP 228 HB3 0.03 0.01 0.06 -0.04 2.70 2.77 1hfsA1 LEU 229 H 0.04 0.21 0.06 -0.55 8.37 8.13 1hfsA1 LEU 229 HA 0.10 0.09 0.37 -0.75 4.35 4.16 1hfsA1 LEU 229 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1hfsA1 LEU 229 HB3 0.05 0.08 -0.00 -0.04 1.64 1.72 1hfsA1 LEU 229 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 1hfsA1 LEU 229 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1hfsA1 LEU 229 HD23 0.10 0.01 -0.06 -0.04 0.89 0.91 1hfsA1 THR 230 H 0.04 0.05 -0.27 -0.55 8.28 7.55 1hfsA1 THR 230 HA 0.06 0.16 0.46 -0.75 4.39 4.31 1hfsA1 THR 230 HB 0.02 0.07 0.11 -0.04 4.32 4.48 1hfsA1 THR 230 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1hfsA1 ARG 231 H 0.08 0.37 -0.56 -0.55 8.46 7.79 1hfsA1 ARG 231 HA 0.03 0.15 0.65 -0.75 4.34 4.41 1hfsA1 ARG 231 HB2 0.06 0.12 0.11 -0.04 1.90 2.15 1hfsA1 ARG 231 HB3 0.04 -0.02 0.13 -0.04 1.80 1.91 1hfsA1 ARG 231 HG2 0.03 -0.11 -0.07 -0.04 1.67 1.48 1hfsA1 ARG 231 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1hfsA1 ARG 231 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1hfsA1 ARG 231 HD3 0.02 0.11 -0.10 -0.04 3.22 3.20 1hfsA1 PHE 232 H 0.21 0.34 -0.31 -0.55 8.34 8.03 1hfsA1 PHE 232 HA 0.03 0.08 0.65 -0.75 4.62 4.63 1hfsA1 PHE 232 HB2 0.08 -0.08 0.07 -0.04 3.15 3.18 1hfsA1 PHE 232 HB3 0.11 0.11 0.11 -0.04 3.06 3.36 1hfsA1 PHE 232 HD2 0.09 0.02 -0.12 -0.04 7.28 7.22 1hfsA1 PHE 232 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.24 1hfsA1 PHE 232 HZ -0.20 -0.01 -0.11 -0.04 7.32 6.95 1hfsA1 ARG 233 H -0.93 0.32 0.19 -0.55 8.46 7.50 1hfsA1 ARG 233 HA -0.58 0.07 0.51 -0.75 4.34 3.58 1hfsA1 ARG 233 HB2 -0.21 0.01 0.05 -0.04 1.90 1.71 1hfsA1 ARG 233 HB3 -0.18 0.14 -0.24 -0.04 1.80 1.48 1hfsA1 ARG 233 HG2 -0.15 0.07 -0.16 -0.04 1.67 1.39 1hfsA1 ARG 233 HG3 -0.23 -0.06 -0.23 -0.04 1.67 1.11 1hfsA1 ARG 233 HD2 -0.11 0.06 -0.08 -0.04 3.22 3.05 1hfsA1 ARG 233 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.01 1hfsA1 LEU 234 H -0.37 0.18 0.13 -0.55 8.37 7.76 1hfsA1 LEU 234 HA -0.27 -0.02 0.63 -0.75 4.35 3.93 1hfsA1 LEU 234 HB2 -0.17 0.04 0.11 -0.04 1.64 1.58 1hfsA1 LEU 234 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.50 1hfsA1 LEU 234 HG -0.30 -0.00 0.04 -0.04 1.64 1.34 1hfsA1 LEU 234 HD13 -0.34 0.04 -0.07 -0.04 0.93 0.51 1hfsA1 LEU 234 HD23 -0.44 -0.01 -0.02 -0.04 0.89 0.37 1hfsA1 SER 235 H -0.05 -0.06 0.27 -0.55 8.46 8.07 1hfsA1 SER 235 HA -0.05 0.25 0.59 -0.75 4.49 4.52 1hfsA1 SER 235 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1hfsA1 SER 235 HB3 -0.01 0.25 0.03 -0.04 3.93 4.16 1hfsA1 GLN 236 H -0.00 0.21 0.16 -0.55 8.47 8.29 1hfsA1 GLN 236 HA 0.01 0.17 0.41 -0.75 4.36 4.20 1hfsA1 GLN 236 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1hfsA1 GLN 236 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1hfsA1 GLN 236 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1hfsA1 GLN 236 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.36 1hfsA1 GLN 236 HE21 0.02 0.09 0.01 -0.04 6.97 7.05 1hfsA1 GLN 236 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1hfsA1 ASP 237 H 0.03 0.01 -0.22 -0.55 8.40 7.68 1hfsA1 ASP 237 HA 0.06 0.15 0.40 -0.75 4.63 4.49 1hfsA1 ASP 237 HB2 0.07 -0.12 0.07 -0.04 2.71 2.70 1hfsA1 ASP 237 HB3 0.09 0.09 -0.02 -0.04 2.70 2.82 1hfsA1 ASP 238 H 0.07 0.01 -0.24 -0.55 8.40 7.69 1hfsA1 ASP 238 HA 0.20 0.12 0.41 -0.75 4.63 4.60 1hfsA1 ASP 238 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 1hfsA1 ASP 238 HB3 0.19 0.14 0.04 -0.04 2.70 3.03 1hfsA1 ILE 239 H 0.07 0.33 -0.18 -0.55 8.25 7.92 1hfsA1 ILE 239 HA 0.16 0.11 0.40 -0.75 4.18 4.10 1hfsA1 ILE 239 HB 0.05 -0.01 0.14 -0.04 1.89 2.03 1hfsA1 ILE 239 HG12 0.02 0.05 -0.00 -0.04 1.49 1.52 1hfsA1 ILE 239 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 1hfsA1 ILE 239 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 1hfsA1 ILE 239 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1hfsA1 ASN 240 H 0.07 0.56 -0.05 -0.55 8.53 8.58 1hfsA1 ASN 240 HA 0.06 0.04 0.35 -0.75 4.76 4.46 1hfsA1 ASN 240 HB2 0.06 0.01 0.15 -0.04 2.88 3.05 1hfsA1 ASN 240 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 1hfsA1 ASN 240 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.93 1hfsA1 ASN 240 HD22 0.04 -0.05 -0.04 -0.04 7.74 7.65 1hfsA1 GLY 241 H 0.10 0.41 -0.27 -0.55 8.43 8.12 1hfsA1 GLY 241 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 1hfsA1 GLY 241 HA3 0.09 0.04 0.31 -0.51 4.01 3.94 1hfsA1 ILE 242 H 0.18 0.47 -0.04 -0.55 8.25 8.32 1hfsA1 ILE 242 HA 0.09 0.11 0.50 -0.75 4.18 4.11 1hfsA1 ILE 242 HB 0.26 -0.03 0.12 -0.04 1.89 2.20 1hfsA1 ILE 242 HG12 0.20 -0.03 -0.00 -0.04 1.49 1.62 1hfsA1 ILE 242 HG13 0.29 -0.02 0.03 -0.04 1.21 1.47 1hfsA1 ILE 242 HG23 0.38 0.03 0.01 -0.04 0.93 1.31 1hfsA1 ILE 242 HD13 -0.10 0.01 0.02 -0.04 0.88 0.77 1hfsA1 GLN 243 H 0.13 0.53 -0.13 -0.55 8.47 8.45 1hfsA1 GLN 243 HA 0.13 0.03 0.50 -0.75 4.36 4.27 1hfsA1 GLN 243 HB2 0.08 0.01 0.11 -0.04 2.15 2.32 1hfsA1 GLN 243 HB3 0.07 -0.12 0.05 -0.04 2.02 1.98 1hfsA1 GLN 243 HG2 0.11 0.32 0.16 -0.04 2.40 2.94 1hfsA1 GLN 243 HG3 0.13 0.05 0.13 -0.04 2.39 2.65 1hfsA1 GLN 243 HE21 0.05 -0.15 0.03 -0.04 6.97 6.86 1hfsA1 GLN 243 HE22 0.08 0.53 0.17 -0.04 7.69 8.43 1hfsA1 SER 244 H 0.04 0.41 -0.27 -0.55 8.46 8.10 1hfsA1 SER 244 HA 0.01 -0.01 0.37 -0.75 4.49 4.10 1hfsA1 SER 244 HB2 -0.00 -0.09 0.06 -0.04 3.95 3.88 1hfsA1 SER 244 HB3 0.02 -0.02 0.11 -0.04 3.93 3.99 1hfsA1 LEU 245 H -0.05 0.20 -0.44 -0.55 8.37 7.54 1hfsA1 LEU 245 HA -0.23 0.06 0.55 -0.75 4.35 3.98 1hfsA1 LEU 245 HB2 -0.26 0.08 0.16 -0.04 1.64 1.58 1hfsA1 LEU 245 HB3 -0.89 -0.01 0.00 -0.04 1.64 0.70 1hfsA1 LEU 245 HG -0.11 0.00 -0.00 -0.04 1.64 1.49 1hfsA1 LEU 245 HD13 -0.12 0.03 -0.06 -0.04 0.93 0.74 1hfsA1 LEU 245 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.59 1hfsA1 TYR 246 H 0.01 0.34 -0.02 -0.55 8.29 8.07 1hfsA1 TYR 246 HA 0.03 0.19 0.98 -0.75 4.56 5.01 1hfsA1 TYR 246 HB2 0.04 -0.01 0.20 -0.04 3.06 3.25 1hfsA1 TYR 246 HB3 0.02 -0.08 0.05 -0.04 2.98 2.93 1hfsA1 TYR 246 HD2 0.03 0.04 0.02 -0.04 7.15 7.20 1hfsA1 TYR 246 HE2 0.07 0.09 0.07 -0.04 6.85 7.04 1hfsA1 GLY 247 H 0.18 0.25 0.14 -0.55 8.43 8.45 1hfsA1 GLY 247 HA2 0.06 0.18 0.24 -0.51 4.01 3.99 1hfsA1 GLY 247 HA3 0.08 0.07 0.30 -0.51 4.01 3.94