============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 2 0.840 -39.174 35.299 20.304 -99.200 -91.000 TYR 4 0.840 -40.642 23.744 22.376 -99.200 -91.000 PHE 8 1.000 -44.528 21.985 31.743 -99.200 -91.000 PHE 22 1.000 -31.181 -6.539 15.242 -99.200 -91.000 PHE 42 1.000 -28.019 4.585 32.873 -99.200 -91.000 PHE 45 1.000 -30.826 11.799 26.022 -99.200 -91.000 PHE 50 1.000 -34.837 14.098 28.617 -99.200 -91.000 TYR 55 0.840 -38.853 -0.372 27.578 -99.200 -91.000 HIS 75 0.900 -45.761 11.632 28.429 -99.200 -91.000 PHE 81 1.000 -41.460 10.082 24.633 -99.200 -91.000 HIS 88 0.900 -28.362 -4.401 11.893 -99.200 -91.000 TYR 95 0.840 -33.911 -4.781 9.748 -99.200 -91.000 HIS 109 0.900 -48.178 4.563 18.379 -99.200 -91.000 PHE 110 1.000 -44.789 9.071 21.782 -99.200 -91.000 PHE 125 1.000 -39.944 10.360 18.544 -99.200 -91.000 PHE 126 1.000 -31.994 12.889 20.705 -99.200 -91.000 TYR 141 0.840 -50.945 26.870 18.413 -99.200 -91.000 PHE 149 1.000 -43.886 14.284 16.508 -99.200 -91.000 PHE 151 1.000 -39.340 12.697 13.531 -99.200 -91.000 TYR 153 0.840 -34.439 9.977 10.832 -99.200 -91.000 TYR 159 0.840 -25.450 8.750 1.334 -99.200 -91.000 TYR 160 0.840 -24.626 0.189 4.041 -99.200 -91.000 TRP 162 1.040 -19.824 4.155 8.111 -99.200 -91.000 TRP6 162 1.020 -18.735 2.112 7.660 -99.200 -91.000 TRP 170 1.040 -18.116 6.091 13.465 -99.200 -91.000 TRP6 170 1.020 -17.701 6.515 11.177 -99.200 -91.000 PHE 171 1.000 -26.919 10.783 15.927 -99.200 -91.000 HIS 182 0.900 -20.544 23.193 25.183 -99.200 -91.000 HIS 202 0.900 -12.882 12.060 16.545 -99.200 -91.000 PHE 203 1.000 -16.645 9.601 15.095 -99.200 -91.000 HIS 211 0.900 -18.872 -1.428 -1.815 -99.200 -91.000 PHE 212 1.000 -19.545 -2.211 2.996 -99.200 -91.000 HIS 213 0.900 -9.738 1.292 4.491 -99.200 -91.000 TYR 230 0.840 -31.171 27.624 25.324 -99.200 -91.000 PHE 231 1.000 -32.326 18.765 26.383 -99.200 -91.000 HIS 234 0.900 -31.233 28.397 29.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1pB1 TYR 58 H -0.22 0.04 0.14 -0.55 8.29 7.69 3h1pB1 TYR 58 HA -0.05 0.07 0.23 -0.75 4.56 4.06 3h1pB1 TYR 58 HB2 0.01 0.09 0.04 -0.04 3.06 3.15 3h1pB1 TYR 58 HB3 -0.00 0.01 0.05 -0.04 2.98 3.00 3h1pB1 TYR 58 HD2 -0.02 0.04 0.05 -0.04 7.15 7.19 3h1pB1 TYR 58 HE2 -0.02 0.05 0.03 -0.04 6.85 6.87 3h1pB1 GLN 59 H 0.04 0.10 0.12 -0.55 8.47 8.18 3h1pB1 GLN 59 HA 0.05 0.17 0.95 -0.75 4.36 4.78 3h1pB1 GLN 59 HB2 0.12 0.09 -0.06 -0.04 2.15 2.27 3h1pB1 GLN 59 HB3 0.22 0.05 0.03 -0.04 2.02 2.28 3h1pB1 GLN 59 HG2 0.19 -0.08 -0.20 -0.04 2.40 2.27 3h1pB1 GLN 59 HG3 0.11 -0.08 0.03 -0.04 2.39 2.41 3h1pB1 GLN 59 HE21 -0.05 0.06 -0.05 -0.04 6.97 6.89 3h1pB1 GLN 59 HE22 0.15 -0.07 -0.07 -0.04 7.69 7.67 3h1pB1 TYR 60 H 0.13 0.67 0.28 -0.55 8.29 8.82 3h1pB1 TYR 60 HA 0.07 0.04 0.73 -0.75 4.56 4.64 3h1pB1 TYR 60 HB2 0.03 -0.07 0.17 -0.04 3.06 3.15 3h1pB1 TYR 60 HB3 0.06 0.22 0.02 -0.04 2.98 3.24 3h1pB1 TYR 60 HD2 0.02 0.09 -0.04 -0.04 7.15 7.17 3h1pB1 TYR 60 HE2 0.02 0.05 -0.09 -0.04 6.85 6.78 3h1pB1 ASN 61 H 0.21 0.15 0.20 -0.55 8.53 8.55 3h1pB1 ASN 61 HA 0.14 -0.04 0.66 -0.75 4.76 4.77 3h1pB1 ASN 61 HB2 0.11 -0.01 0.17 -0.04 2.88 3.11 3h1pB1 ASN 61 HB3 0.26 0.10 0.21 -0.04 2.79 3.32 3h1pB1 ASN 61 HD21 -0.38 0.10 -0.03 -0.04 7.03 6.68 3h1pB1 ASN 61 HD22 0.12 0.05 0.01 -0.04 7.74 7.88 3h1pB1 MET 62 H 0.15 0.10 0.20 -0.55 8.47 8.38 3h1pB1 MET 62 HA 0.26 0.25 0.67 -0.75 4.52 4.96 3h1pB1 MET 62 HB2 0.14 -0.06 0.05 -0.04 2.15 2.23 3h1pB1 MET 62 HB3 0.13 -0.01 0.09 -0.04 2.03 2.19 3h1pB1 MET 62 HG2 0.17 0.21 -0.11 -0.04 2.63 2.85 3h1pB1 MET 62 HG3 0.13 0.08 -0.09 -0.04 2.56 2.64 3h1pB1 MET 62 HE3 0.12 0.02 -0.36 -0.04 2.10 1.85 3h1pB1 ASN 63 H 0.07 0.04 -0.29 -0.55 8.53 7.81 3h1pB1 ASN 63 HA 0.02 0.15 0.55 -0.75 4.76 4.73 3h1pB1 ASN 63 HB2 -0.02 -0.05 0.06 -0.04 2.88 2.83 3h1pB1 ASN 63 HB3 -0.13 -0.01 0.17 -0.04 2.79 2.77 3h1pB1 ASN 63 HD21 -0.09 -0.03 -0.01 -0.04 7.03 6.86 3h1pB1 ASN 63 HD22 -0.15 -0.01 0.06 -0.04 7.74 7.60 3h1pB1 PHE 64 H 0.16 0.51 0.13 -0.55 8.34 8.59 3h1pB1 PHE 64 HA 0.02 0.09 0.69 -0.75 4.62 4.68 3h1pB1 PHE 64 HB2 0.03 0.04 -0.25 -0.04 3.15 2.93 3h1pB1 PHE 64 HB3 0.03 0.13 -0.27 -0.04 3.06 2.90 3h1pB1 PHE 64 HD2 0.04 -0.11 -0.28 -0.04 7.28 6.89 3h1pB1 PHE 64 HE2 0.05 0.05 -0.04 -0.04 7.38 7.41 3h1pB1 PHE 64 HZ 0.05 -0.06 -0.03 -0.04 7.32 7.24 3h1pB1 GLU 65 H 0.19 0.15 0.20 -0.55 8.60 8.59 3h1pB1 GLU 65 HA 0.05 0.00 0.38 -0.75 4.29 3.97 3h1pB1 GLU 65 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 3h1pB1 GLU 65 HB3 0.09 0.04 0.24 -0.04 1.99 2.31 3h1pB1 GLU 65 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 3h1pB1 GLU 65 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 3h1pB1 LYS 66 H 0.11 0.61 0.18 -0.55 8.42 8.77 3h1pB1 LYS 66 HA 0.03 0.25 1.06 -0.75 4.32 4.91 3h1pB1 LYS 66 HB2 0.03 -0.07 0.10 -0.04 1.87 1.89 3h1pB1 LYS 66 HB3 0.04 0.02 -0.02 -0.04 1.79 1.78 3h1pB1 LYS 66 HG2 0.07 0.17 0.00 -0.04 1.46 1.66 3h1pB1 LYS 66 HG3 0.05 -0.06 -0.14 -0.04 1.46 1.27 3h1pB1 LYS 66 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 3h1pB1 LYS 66 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.56 3h1pB1 LYS 66 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.90 3h1pB1 LYS 66 HE3 0.04 0.05 -0.02 -0.04 2.99 3.01 3h1pB1 LEU 67 H -0.05 0.25 0.21 -0.55 8.37 8.24 3h1pB1 LEU 67 HA -0.06 0.09 0.61 -0.75 4.35 4.24 3h1pB1 LEU 67 HB2 -0.18 0.07 0.11 -0.04 1.64 1.61 3h1pB1 LEU 67 HB3 -0.35 0.10 -0.10 -0.04 1.64 1.25 3h1pB1 LEU 67 HG -0.96 -0.04 -0.36 -0.04 1.64 0.24 3h1pB1 LEU 67 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 3h1pB1 LEU 67 HD23 -0.74 0.01 -0.23 -0.04 0.89 -0.11 3h1pB1 GLY 68 H -0.04 0.16 0.13 -0.55 8.43 8.14 3h1pB1 GLY 68 HA2 0.12 -0.04 0.17 -0.51 4.01 3.75 3h1pB1 GLY 68 HA3 0.16 0.60 0.92 -0.51 4.01 5.17 3h1pB1 LYS 69 H 0.34 0.21 0.24 -0.55 8.42 8.65 3h1pB1 LYS 69 HA 0.18 0.13 0.56 -0.75 4.32 4.43 3h1pB1 LYS 69 HB2 0.26 0.00 0.13 -0.04 1.87 2.22 3h1pB1 LYS 69 HB3 0.59 0.01 0.18 -0.04 1.79 2.53 3h1pB1 LYS 69 HG2 0.39 -0.00 -0.00 -0.04 1.46 1.80 3h1pB1 LYS 69 HG3 0.20 -0.04 -0.13 -0.04 1.46 1.45 3h1pB1 LYS 69 HD2 0.14 -0.06 -0.02 -0.04 1.69 1.70 3h1pB1 LYS 69 HD3 0.13 0.19 0.13 -0.04 1.68 2.08 3h1pB1 LYS 69 HE2 0.13 0.02 0.01 -0.04 2.99 3.11 3h1pB1 LYS 69 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.99 3h1pB1 CYS 70 H 0.04 0.53 0.12 -0.55 8.50 8.64 3h1pB1 CYS 70 HA -0.50 0.39 0.79 -0.75 4.58 4.51 3h1pB1 CYS 70 HB2 -0.76 0.08 -0.17 -0.04 2.97 2.08 3h1pB1 CYS 70 HB3 -0.11 -0.05 -0.14 -0.04 2.97 2.62 3h1pB1 ILE 71 H -0.35 0.52 0.25 -0.55 8.25 8.12 3h1pB1 ILE 71 HA 0.05 0.19 0.91 -0.75 4.18 4.57 3h1pB1 ILE 71 HB 0.02 0.03 0.20 -0.04 1.89 2.09 3h1pB1 ILE 71 HG12 0.27 -0.00 -0.01 -0.04 1.49 1.72 3h1pB1 ILE 71 HG13 0.19 -0.03 -0.07 -0.04 1.21 1.25 3h1pB1 ILE 71 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.85 3h1pB1 ILE 71 HD13 0.34 0.01 -0.05 -0.04 0.88 1.14 3h1pB1 ILE 72 H 0.04 0.72 0.45 -0.55 8.25 8.91 3h1pB1 ILE 72 HA -0.07 0.23 1.09 -0.75 4.18 4.66 3h1pB1 ILE 72 HB -0.04 -0.02 0.19 -0.04 1.89 1.98 3h1pB1 ILE 72 HG12 -0.27 0.00 -0.17 -0.04 1.49 1.02 3h1pB1 ILE 72 HG13 -0.19 0.08 -0.36 -0.04 1.21 0.69 3h1pB1 ILE 72 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 3h1pB1 ILE 72 HD13 -0.09 -0.00 -0.18 -0.04 0.88 0.56 3h1pB1 ILE 73 H 0.02 0.74 0.32 -0.55 8.25 8.79 3h1pB1 ILE 73 HA 0.11 0.12 0.97 -0.75 4.18 4.62 3h1pB1 ILE 73 HB 0.06 -0.02 0.20 -0.04 1.89 2.09 3h1pB1 ILE 73 HG12 0.02 0.00 -0.16 -0.04 1.49 1.31 3h1pB1 ILE 73 HG13 0.05 0.05 -0.20 -0.04 1.21 1.08 3h1pB1 ILE 73 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 3h1pB1 ILE 73 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 3h1pB1 ASN 74 H 0.05 0.71 0.18 -0.55 8.53 8.92 3h1pB1 ASN 74 HA 0.02 0.16 0.84 -0.75 4.76 5.03 3h1pB1 ASN 74 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 3h1pB1 ASN 74 HB3 0.01 0.16 0.23 -0.04 2.79 3.15 3h1pB1 ASN 74 HD21 -0.00 -0.09 -0.11 -0.04 7.03 6.78 3h1pB1 ASN 74 HD22 -0.01 0.06 0.00 -0.04 7.74 7.75 3h1pB1 ASN 75 H 0.04 0.80 0.29 -0.55 8.53 9.12 3h1pB1 ASN 75 HA -0.11 -0.17 0.98 -0.75 4.76 4.70 3h1pB1 ASN 75 HB2 0.14 0.29 0.34 -0.04 2.88 3.61 3h1pB1 ASN 75 HB3 -0.09 -0.00 0.02 -0.04 2.79 2.68 3h1pB1 ASN 75 HD21 0.08 -0.08 0.02 -0.04 7.03 7.01 3h1pB1 ASN 75 HD22 0.19 0.36 0.12 -0.04 7.74 8.37 3h1pB1 LYS 76 H -0.17 0.00 0.24 -0.55 8.42 7.94 3h1pB1 LYS 76 HA 0.03 0.28 1.06 -0.75 4.32 4.94 3h1pB1 LYS 76 HB2 -0.01 -0.00 -0.08 -0.04 1.87 1.73 3h1pB1 LYS 76 HB3 -0.05 0.01 0.07 -0.04 1.79 1.79 3h1pB1 LYS 76 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.18 3h1pB1 LYS 76 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 3h1pB1 LYS 76 HD2 0.01 -0.12 -0.01 -0.04 1.69 1.52 3h1pB1 LYS 76 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 3h1pB1 LYS 76 HE2 0.00 0.07 -0.04 -0.04 2.99 2.98 3h1pB1 LYS 76 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 3h1pB1 ASN 77 H -0.29 -0.00 0.19 -0.55 8.53 7.89 3h1pB1 ASN 77 HA -0.01 0.21 0.97 -0.75 4.76 5.18 3h1pB1 ASN 77 HB2 -0.12 -0.02 0.09 -0.04 2.88 2.80 3h1pB1 ASN 77 HB3 -0.05 0.09 -0.02 -0.04 2.79 2.77 3h1pB1 ASN 77 HD21 -0.03 0.04 -0.05 -0.04 7.03 6.95 3h1pB1 ASN 77 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.64 3h1pB1 PHE 78 H 0.18 0.22 0.05 -0.55 8.34 8.24 3h1pB1 PHE 78 HA 0.04 0.07 0.96 -0.75 4.62 4.94 3h1pB1 PHE 78 HB2 0.01 0.16 -0.16 -0.04 3.15 3.12 3h1pB1 PHE 78 HB3 0.01 0.07 0.01 -0.04 3.06 3.11 3h1pB1 PHE 78 HD2 0.08 0.12 -0.23 -0.04 7.28 7.21 3h1pB1 PHE 78 HE2 0.02 0.11 -0.31 -0.04 7.38 7.16 3h1pB1 PHE 78 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 3h1pB1 ASP 79 H 0.14 0.53 0.28 -0.55 8.40 8.80 3h1pB1 ASP 79 HA 0.06 0.04 0.62 -0.75 4.63 4.59 3h1pB1 ASP 79 HB2 0.09 0.13 0.19 -0.04 2.71 3.08 3h1pB1 ASP 79 HB3 0.05 -0.10 0.08 -0.04 2.70 2.69 3h1pB1 LYS 80 H 0.04 0.15 0.20 -0.55 8.42 8.25 3h1pB1 LYS 80 HA 0.03 0.19 0.24 -0.75 4.32 4.03 3h1pB1 LYS 80 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 3h1pB1 LYS 80 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 3h1pB1 LYS 80 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 3h1pB1 LYS 80 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3h1pB1 LYS 80 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 3h1pB1 LYS 80 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3h1pB1 LYS 80 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 3h1pB1 LYS 80 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 3h1pB1 VAL 81 H 0.04 0.04 -0.28 -0.55 8.24 7.48 3h1pB1 VAL 81 HA 0.02 0.11 0.19 -0.75 4.13 3.69 3h1pB1 VAL 81 HB 0.02 0.06 0.08 -0.04 2.12 2.24 3h1pB1 VAL 81 HG13 0.02 -0.00 0.03 -0.04 0.97 0.97 3h1pB1 VAL 81 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 3h1pB1 THR 82 H 0.05 0.45 -0.62 -0.55 8.28 7.61 3h1pB1 THR 82 HA 0.08 0.10 0.43 -0.75 4.39 4.25 3h1pB1 THR 82 HB 0.15 -0.03 0.01 -0.04 4.32 4.41 3h1pB1 THR 82 HG23 0.19 -0.02 -0.21 -0.04 1.22 1.14 3h1pB1 GLY 83 H -0.01 0.64 -0.17 -0.55 8.43 8.35 3h1pB1 GLY 83 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 3h1pB1 GLY 83 HA3 -0.06 0.07 0.55 -0.51 4.01 4.05 3h1pB1 MET 84 H -0.15 0.04 -0.41 -0.55 8.47 7.41 3h1pB1 MET 84 HA -0.49 0.12 0.67 -0.75 4.52 4.07 3h1pB1 MET 84 HB2 -0.46 -0.05 -0.05 -0.04 2.15 1.55 3h1pB1 MET 84 HB3 -1.03 0.05 -0.06 -0.04 2.03 0.95 3h1pB1 MET 84 HG2 -0.64 0.13 -0.23 -0.04 2.63 1.85 3h1pB1 MET 84 HG3 -1.64 -0.05 -0.08 -0.04 2.56 0.75 3h1pB1 MET 84 HE3 -0.29 0.08 -0.20 -0.04 2.10 1.65 3h1pB1 GLY 85 H -0.24 0.11 0.14 -0.55 8.43 7.89 3h1pB1 GLY 85 HA2 0.03 0.07 0.63 -0.51 4.01 4.23 3h1pB1 GLY 85 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 3h1pB1 VAL 86 H 0.08 0.07 0.18 -0.55 8.24 8.02 3h1pB1 VAL 86 HA 0.16 0.25 0.67 -0.75 4.13 4.47 3h1pB1 VAL 86 HB 0.04 -0.03 0.15 -0.04 2.12 2.24 3h1pB1 VAL 86 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 3h1pB1 VAL 86 HG23 0.05 0.00 0.11 -0.04 0.95 1.08 3h1pB1 ARG 87 H 0.10 0.44 0.24 -0.55 8.46 8.69 3h1pB1 ARG 87 HA -0.03 0.20 0.83 -0.75 4.34 4.58 3h1pB1 ARG 87 HB2 -0.00 -0.09 0.26 -0.04 1.90 2.03 3h1pB1 ARG 87 HB3 -0.11 -0.01 0.04 -0.04 1.80 1.68 3h1pB1 ARG 87 HG2 -0.55 0.06 -0.12 -0.04 1.67 1.02 3h1pB1 ARG 87 HG3 0.23 0.07 0.01 -0.04 1.67 1.94 3h1pB1 ARG 87 HD2 -0.92 -0.12 -0.20 -0.04 3.22 1.95 3h1pB1 ARG 87 HD3 0.07 0.24 0.02 -0.04 3.22 3.51 3h1pB1 ASN 88 H 0.02 0.25 -0.16 -0.55 8.53 8.09 3h1pB1 ASN 88 HA 0.02 -0.04 0.56 -0.75 4.76 4.55 3h1pB1 ASN 88 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 3h1pB1 ASN 88 HB3 0.03 0.06 0.11 -0.04 2.79 2.96 3h1pB1 ASN 88 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 3h1pB1 ASN 88 HD22 0.02 0.03 0.04 -0.04 7.74 7.78 3h1pB1 GLY 89 H 0.03 0.09 0.20 -0.55 8.43 8.21 3h1pB1 GLY 89 HA2 0.05 0.18 0.27 -0.51 4.01 4.00 3h1pB1 GLY 89 HA3 0.05 0.18 0.59 -0.51 4.01 4.33 3h1pB1 THR 90 H 0.02 0.31 -0.09 -0.55 8.28 7.97 3h1pB1 THR 90 HA 0.03 0.06 0.17 -0.75 4.39 3.89 3h1pB1 THR 90 HB 0.01 0.22 0.05 -0.04 4.32 4.56 3h1pB1 THR 90 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 3h1pB1 ASP 91 H 0.02 0.08 -0.03 -0.55 8.40 7.93 3h1pB1 ASP 91 HA 0.02 0.09 0.38 -0.75 4.63 4.36 3h1pB1 ASP 91 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3h1pB1 ASP 91 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 3h1pB1 LYS 92 H 0.04 0.08 -0.32 -0.55 8.42 7.66 3h1pB1 LYS 92 HA 0.04 0.06 0.43 -0.75 4.32 4.09 3h1pB1 LYS 92 HB2 0.05 0.13 -0.09 -0.04 1.87 1.91 3h1pB1 LYS 92 HB3 0.05 0.08 -0.12 -0.04 1.79 1.76 3h1pB1 LYS 92 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.40 3h1pB1 LYS 92 HG3 0.04 -0.09 -0.05 -0.04 1.46 1.32 3h1pB1 LYS 92 HD2 0.05 0.08 -0.13 -0.04 1.69 1.66 3h1pB1 LYS 92 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 3h1pB1 LYS 92 HE2 0.04 -0.17 0.00 -0.04 2.99 2.82 3h1pB1 LYS 92 HE3 0.05 0.59 0.02 -0.04 2.99 3.61 3h1pB1 ASP 93 H 0.04 0.29 -0.32 -0.55 8.40 7.87 3h1pB1 ASP 93 HA 0.03 0.07 0.39 -0.75 4.63 4.36 3h1pB1 ASP 93 HB2 0.03 0.17 0.17 -0.04 2.71 3.04 3h1pB1 ASP 93 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 3h1pB1 ALA 94 H 0.03 0.51 -0.00 -0.55 8.40 8.39 3h1pB1 ALA 94 HA 0.02 0.02 0.39 -0.75 4.34 4.01 3h1pB1 ALA 94 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3h1pB1 GLU 95 H 0.07 0.55 -0.17 -0.55 8.60 8.50 3h1pB1 GLU 95 HA 0.33 0.02 0.48 -0.75 4.29 4.36 3h1pB1 GLU 95 HB2 0.06 0.12 0.14 -0.04 2.09 2.38 3h1pB1 GLU 95 HB3 0.05 0.03 -0.07 -0.04 1.99 1.96 3h1pB1 GLU 95 HG2 0.20 -0.03 0.03 -0.04 2.34 2.49 3h1pB1 GLU 95 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.35 3h1pB1 ALA 96 H 0.02 0.55 -0.10 -0.55 8.40 8.33 3h1pB1 ALA 96 HA -0.06 0.03 0.28 -0.75 4.34 3.83 3h1pB1 ALA 96 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3h1pB1 LEU 97 H 0.01 0.60 -0.19 -0.55 8.37 8.24 3h1pB1 LEU 97 HA 0.04 0.01 0.35 -0.75 4.35 3.99 3h1pB1 LEU 97 HB2 -0.03 0.09 0.08 -0.04 1.64 1.74 3h1pB1 LEU 97 HB3 -0.16 -0.04 -0.13 -0.04 1.64 1.27 3h1pB1 LEU 97 HG -0.03 0.04 0.00 -0.04 1.64 1.61 3h1pB1 LEU 97 HD13 -0.09 -0.04 -0.16 -0.04 0.93 0.61 3h1pB1 LEU 97 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3h1pB1 PHE 98 H 0.15 0.62 -0.15 -0.55 8.34 8.41 3h1pB1 PHE 98 HA -0.03 0.01 0.48 -0.75 4.62 4.32 3h1pB1 PHE 98 HB2 -0.05 -0.06 0.02 -0.04 3.15 3.02 3h1pB1 PHE 98 HB3 -0.04 0.27 0.21 -0.04 3.06 3.46 3h1pB1 PHE 98 HD2 -0.01 -0.04 -0.03 -0.04 7.28 7.15 3h1pB1 PHE 98 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 3h1pB1 PHE 98 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 3h1pB1 LYS 99 H -0.74 0.62 0.02 -0.55 8.42 7.76 3h1pB1 LYS 99 HA -0.80 -0.01 0.45 -0.75 4.32 3.21 3h1pB1 LYS 99 HB2 -0.29 0.10 0.14 -0.04 1.87 1.78 3h1pB1 LYS 99 HB3 -0.28 -0.02 0.02 -0.04 1.79 1.47 3h1pB1 LYS 99 HG2 -0.39 -0.03 0.04 -0.04 1.46 1.05 3h1pB1 LYS 99 HG3 -0.91 -0.03 0.08 -0.04 1.46 0.56 3h1pB1 LYS 99 HD2 -0.16 0.05 -0.13 -0.04 1.69 1.40 3h1pB1 LYS 99 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 3h1pB1 LYS 99 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3h1pB1 LYS 99 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 3h1pB1 CYS 100 H -0.12 0.55 -0.27 -0.55 8.50 8.11 3h1pB1 CYS 100 HA -0.13 0.00 0.27 -0.75 4.58 3.97 3h1pB1 CYS 100 HB2 -0.01 0.12 0.19 -0.04 2.97 3.23 3h1pB1 CYS 100 HB3 -0.17 -0.03 -0.20 -0.04 2.97 2.53 3h1pB1 PHE 101 H 0.22 0.75 0.03 -0.55 8.34 8.79 3h1pB1 PHE 101 HA -0.06 0.04 0.62 -0.75 4.62 4.46 3h1pB1 PHE 101 HB2 -0.14 0.12 0.07 -0.04 3.15 3.16 3h1pB1 PHE 101 HB3 -0.18 -0.05 -0.06 -0.04 3.06 2.73 3h1pB1 PHE 101 HD2 -0.81 0.12 -0.04 -0.04 7.28 6.51 3h1pB1 PHE 101 HE2 -0.57 -0.03 -0.12 -0.04 7.38 6.62 3h1pB1 PHE 101 HZ -1.25 -0.04 -0.13 -0.04 7.32 5.86 3h1pB1 ARG 102 H 0.06 0.60 -0.18 -0.55 8.46 8.39 3h1pB1 ARG 102 HA 0.12 0.18 0.57 -0.75 4.34 4.45 3h1pB1 ARG 102 HB2 0.18 -0.04 0.13 -0.04 1.90 2.13 3h1pB1 ARG 102 HB3 -0.05 0.13 0.22 -0.04 1.80 2.06 3h1pB1 ARG 102 HG2 0.03 0.01 -0.10 -0.04 1.67 1.57 3h1pB1 ARG 102 HG3 0.10 0.00 0.09 -0.04 1.67 1.82 3h1pB1 ARG 102 HD2 0.10 -0.04 0.00 -0.04 3.22 3.24 3h1pB1 ARG 102 HD3 0.29 -0.04 0.02 -0.04 3.22 3.44 3h1pB1 SER 103 H -0.07 0.53 -0.03 -0.55 8.46 8.35 3h1pB1 SER 103 HA -0.05 -0.01 0.23 -0.75 4.49 3.91 3h1pB1 SER 103 HB2 -0.11 0.16 0.08 -0.04 3.95 4.04 3h1pB1 SER 103 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.79 3h1pB1 LEU 104 H -0.10 0.18 -0.54 -0.55 8.37 7.37 3h1pB1 LEU 104 HA -0.14 0.01 0.36 -0.75 4.35 3.82 3h1pB1 LEU 104 HB2 -0.13 0.05 0.06 -0.04 1.64 1.58 3h1pB1 LEU 104 HB3 -0.44 -0.03 0.02 -0.04 1.64 1.15 3h1pB1 LEU 104 HG -0.42 0.22 0.04 -0.04 1.64 1.44 3h1pB1 LEU 104 HD13 -1.16 -0.04 -0.05 -0.04 0.93 -0.35 3h1pB1 LEU 104 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 3h1pB1 GLY 105 H -0.03 0.56 -0.27 -0.55 8.43 8.14 3h1pB1 GLY 105 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.77 3h1pB1 GLY 105 HA3 -0.13 0.17 1.02 -0.51 4.01 4.56 3h1pB1 PHE 106 H 0.14 0.43 0.14 -0.55 8.34 8.50 3h1pB1 PHE 106 HA 0.02 0.09 0.54 -0.75 4.62 4.51 3h1pB1 PHE 106 HB2 0.07 -0.02 -0.16 -0.04 3.15 3.00 3h1pB1 PHE 106 HB3 0.03 -0.04 -0.31 -0.04 3.06 2.69 3h1pB1 PHE 106 HD2 -0.07 0.12 -0.35 -0.04 7.28 6.94 3h1pB1 PHE 106 HE2 -0.40 -0.00 -0.29 -0.04 7.38 6.65 3h1pB1 PHE 106 HZ 0.14 -0.02 -0.20 -0.04 7.32 7.20 3h1pB1 ASP 107 H 0.16 0.38 0.20 -0.55 8.40 8.59 3h1pB1 ASP 107 HA 0.09 0.11 0.81 -0.75 4.63 4.89 3h1pB1 ASP 107 HB2 0.10 -0.07 0.16 -0.04 2.71 2.86 3h1pB1 ASP 107 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 3h1pB1 VAL 108 H 0.11 0.24 0.03 -0.55 8.24 8.08 3h1pB1 VAL 108 HA 0.02 0.25 0.95 -0.75 4.13 4.60 3h1pB1 VAL 108 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 3h1pB1 VAL 108 HG13 0.21 0.03 -0.10 -0.04 0.97 1.07 3h1pB1 VAL 108 HG23 0.06 -0.03 -0.20 -0.04 0.95 0.74 3h1pB1 ILE 109 H -0.02 0.59 0.36 -0.55 8.25 8.63 3h1pB1 ILE 109 HA -0.14 0.16 0.90 -0.75 4.18 4.35 3h1pB1 ILE 109 HB 0.07 -0.07 0.13 -0.04 1.89 1.98 3h1pB1 ILE 109 HG12 -0.02 0.07 -0.24 -0.04 1.49 1.27 3h1pB1 ILE 109 HG13 0.04 0.10 -0.17 -0.04 1.21 1.13 3h1pB1 ILE 109 HG23 -0.36 -0.01 -0.09 -0.04 0.93 0.43 3h1pB1 ILE 109 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.88 3h1pB1 VAL 110 H -0.26 0.20 0.13 -0.55 8.24 7.75 3h1pB1 VAL 110 HA -0.06 0.24 1.19 -0.75 4.13 4.75 3h1pB1 VAL 110 HB -0.20 -0.03 0.12 -0.04 2.12 1.98 3h1pB1 VAL 110 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 3h1pB1 VAL 110 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 3h1pB1 TYR 111 H 0.19 0.84 0.44 -0.55 8.29 9.22 3h1pB1 TYR 111 HA -0.03 0.18 0.91 -0.75 4.56 4.87 3h1pB1 TYR 111 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 3h1pB1 TYR 111 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 3h1pB1 TYR 111 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.08 3h1pB1 TYR 111 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 3h1pB1 ASN 112 H 0.09 0.25 0.18 -0.55 8.53 8.51 3h1pB1 ASN 112 HA 0.02 0.34 1.21 -0.75 4.76 5.57 3h1pB1 ASN 112 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 3h1pB1 ASN 112 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.75 3h1pB1 ASN 112 HD21 -0.07 0.06 -0.20 -0.04 7.03 6.79 3h1pB1 ASN 112 HD22 -0.05 -0.01 -0.09 -0.04 7.74 7.55 3h1pB1 ASP 113 H -0.05 0.57 0.43 -0.55 8.40 8.80 3h1pB1 ASP 113 HA -0.15 -0.05 0.47 -0.75 4.63 4.15 3h1pB1 ASP 113 HB2 -0.06 0.13 -0.03 -0.04 2.71 2.72 3h1pB1 ASP 113 HB3 -0.11 0.04 0.24 -0.04 2.70 2.84 3h1pB1 CYS 114 H -0.01 0.07 -0.16 -0.55 8.50 7.85 3h1pB1 CYS 114 HA 0.00 0.18 0.73 -0.75 4.58 4.74 3h1pB1 CYS 114 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 3h1pB1 CYS 114 HB3 -0.01 -0.07 0.03 -0.04 2.97 2.88 3h1pB1 SER 115 H 0.01 0.17 0.22 -0.55 8.46 8.31 3h1pB1 SER 115 HA 0.03 -0.09 0.72 -0.75 4.49 4.40 3h1pB1 SER 115 HB2 0.02 0.02 0.20 -0.04 3.95 4.16 3h1pB1 SER 115 HB3 0.01 0.20 0.20 -0.04 3.93 4.29 3h1pB1 CYS 116 H 0.04 0.17 0.12 -0.55 8.50 8.28 3h1pB1 CYS 116 HA 0.04 0.17 0.39 -0.75 4.58 4.43 3h1pB1 CYS 116 HB2 0.02 0.03 -0.03 -0.04 2.97 2.95 3h1pB1 CYS 116 HB3 0.02 0.13 -0.12 -0.04 2.97 2.96 3h1pB1 ALA 117 H 0.02 0.04 -0.08 -0.55 8.40 7.83 3h1pB1 ALA 117 HA 0.01 0.18 0.51 -0.75 4.34 4.29 3h1pB1 ALA 117 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3h1pB1 LYS 118 H 0.01 -0.01 -0.19 -0.55 8.42 7.68 3h1pB1 LYS 118 HA -0.02 0.12 0.54 -0.75 4.32 4.21 3h1pB1 LYS 118 HB2 0.00 -0.02 0.14 -0.04 1.87 1.94 3h1pB1 LYS 118 HB3 -0.00 0.07 0.09 -0.04 1.79 1.91 3h1pB1 LYS 118 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 3h1pB1 LYS 118 HG3 -0.07 0.03 -0.20 -0.04 1.46 1.18 3h1pB1 LYS 118 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.66 3h1pB1 LYS 118 HD3 -0.02 -0.03 0.10 -0.04 1.68 1.68 3h1pB1 LYS 118 HE2 0.01 -0.06 0.04 -0.04 2.99 2.95 3h1pB1 LYS 118 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 3h1pB1 MET 119 H 0.01 0.38 -0.32 -0.55 8.47 7.99 3h1pB1 MET 119 HA -0.03 0.03 0.18 -0.75 4.52 3.94 3h1pB1 MET 119 HB2 0.04 0.06 0.06 -0.04 2.15 2.27 3h1pB1 MET 119 HB3 0.05 0.03 -0.08 -0.04 2.03 2.00 3h1pB1 MET 119 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.49 3h1pB1 MET 119 HG3 0.03 0.13 -0.09 -0.04 2.56 2.59 3h1pB1 MET 119 HE3 0.07 -0.02 -0.30 -0.04 2.10 1.81 3h1pB1 GLN 120 H 0.03 0.31 -0.35 -0.55 8.47 7.91 3h1pB1 GLN 120 HA 0.13 0.08 0.39 -0.75 4.36 4.21 3h1pB1 GLN 120 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 3h1pB1 GLN 120 HB3 0.07 0.02 -0.09 -0.04 2.02 1.98 3h1pB1 GLN 120 HG2 0.05 0.06 0.02 -0.04 2.40 2.48 3h1pB1 GLN 120 HG3 0.05 -0.04 -0.02 -0.04 2.39 2.33 3h1pB1 GLN 120 HE21 0.03 -0.04 -0.18 -0.04 6.97 6.73 3h1pB1 GLN 120 HE22 0.03 -0.05 -0.07 -0.04 7.69 7.56 3h1pB1 ASP 121 H -0.01 0.52 -0.06 -0.55 8.40 8.30 3h1pB1 ASP 121 HA -0.07 0.05 0.45 -0.75 4.63 4.31 3h1pB1 ASP 121 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 3h1pB1 ASP 121 HB3 -0.03 0.01 0.16 -0.04 2.70 2.80 3h1pB1 LEU 122 H -0.07 0.74 -0.03 -0.55 8.37 8.46 3h1pB1 LEU 122 HA -0.06 0.04 0.31 -0.75 4.35 3.88 3h1pB1 LEU 122 HB2 -0.33 -0.01 0.05 -0.04 1.64 1.31 3h1pB1 LEU 122 HB3 -0.24 -0.01 0.06 -0.04 1.64 1.42 3h1pB1 LEU 122 HG -0.11 0.24 -0.35 -0.04 1.64 1.38 3h1pB1 LEU 122 HD13 -0.66 -0.02 -0.14 -0.04 0.93 0.07 3h1pB1 LEU 122 HD23 -0.17 0.03 -0.04 -0.04 0.89 0.67 3h1pB1 LEU 123 H 0.00 0.30 -0.41 -0.55 8.37 7.71 3h1pB1 LEU 123 HA 0.21 0.03 0.41 -0.75 4.35 4.25 3h1pB1 LEU 123 HB2 0.19 0.14 0.17 -0.04 1.64 2.10 3h1pB1 LEU 123 HB3 0.45 0.08 -0.03 -0.04 1.64 2.11 3h1pB1 LEU 123 HG 0.14 -0.06 -0.02 -0.04 1.64 1.66 3h1pB1 LEU 123 HD13 0.30 0.00 -0.08 -0.04 0.93 1.11 3h1pB1 LEU 123 HD23 0.42 -0.01 -0.07 -0.04 0.89 1.19 3h1pB1 LYS 124 H -0.23 0.61 -0.02 -0.55 8.42 8.23 3h1pB1 LYS 124 HA -0.80 0.07 0.53 -0.75 4.32 3.37 3h1pB1 LYS 124 HB2 -0.66 0.08 0.16 -0.04 1.87 1.42 3h1pB1 LYS 124 HB3 -0.25 -0.02 0.18 -0.04 1.79 1.66 3h1pB1 LYS 124 HG2 -0.26 0.02 -0.14 -0.04 1.46 1.05 3h1pB1 LYS 124 HG3 -0.45 0.00 0.04 -0.04 1.46 1.02 3h1pB1 LYS 124 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 3h1pB1 LYS 124 HD3 -0.11 -0.02 -0.05 -0.04 1.68 1.45 3h1pB1 LYS 124 HE2 -0.07 0.05 -0.02 -0.04 2.99 2.91 3h1pB1 LYS 124 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3h1pB1 LYS 125 H -0.12 0.61 -0.08 -0.55 8.42 8.27 3h1pB1 LYS 125 HA -0.08 0.03 0.45 -0.75 4.32 3.96 3h1pB1 LYS 125 HB2 -0.03 0.13 0.13 -0.04 1.87 2.05 3h1pB1 LYS 125 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 3h1pB1 LYS 125 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.38 3h1pB1 LYS 125 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 3h1pB1 LYS 125 HD2 -0.03 0.06 -0.11 -0.04 1.69 1.56 3h1pB1 LYS 125 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 3h1pB1 LYS 125 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.83 3h1pB1 LYS 125 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3h1pB1 ALA 126 H 0.00 0.39 -0.28 -0.55 8.40 7.97 3h1pB1 ALA 126 HA 0.10 -0.02 0.33 -0.75 4.34 3.99 3h1pB1 ALA 126 HB3 0.26 0.03 0.10 -0.04 1.41 1.75 3h1pB1 SER 127 H -0.28 0.37 -0.43 -0.55 8.46 7.58 3h1pB1 SER 127 HA -0.32 0.02 0.49 -0.75 4.49 3.92 3h1pB1 SER 127 HB2 -0.65 0.14 0.06 -0.04 3.95 3.46 3h1pB1 SER 127 HB3 -1.54 -0.10 -0.05 -0.04 3.93 2.21 3h1pB1 GLU 128 H -0.11 0.22 -0.34 -0.55 8.60 7.83 3h1pB1 GLU 128 HA -0.05 0.14 0.88 -0.75 4.29 4.51 3h1pB1 GLU 128 HB2 -0.06 0.00 0.17 -0.04 2.09 2.16 3h1pB1 GLU 128 HB3 -0.04 -0.12 0.16 -0.04 1.99 1.95 3h1pB1 GLU 128 HG2 -0.06 -0.03 0.05 -0.04 2.34 2.26 3h1pB1 GLU 128 HG3 -0.12 0.16 -0.02 -0.04 2.34 2.31 3h1pB1 GLU 129 H 0.03 0.26 -0.36 -0.55 8.60 7.98 3h1pB1 GLU 129 HA -0.03 0.02 0.55 -0.75 4.29 4.06 3h1pB1 GLU 129 HB2 -0.11 0.21 0.04 -0.04 2.09 2.19 3h1pB1 GLU 129 HB3 -0.21 -0.08 0.03 -0.04 1.99 1.69 3h1pB1 GLU 129 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3h1pB1 GLU 129 HG3 -0.01 0.10 -0.03 -0.04 2.34 2.36 3h1pB1 ASP 130 H -0.09 0.10 0.12 -0.55 8.40 7.98 3h1pB1 ASP 130 HA 0.02 0.17 0.83 -0.75 4.63 4.90 3h1pB1 ASP 130 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 3h1pB1 ASP 130 HB3 -0.03 -0.01 0.20 -0.04 2.70 2.81 3h1pB1 HIS 131 H 0.16 0.21 0.09 -0.55 8.41 8.32 3h1pB1 HIS 131 HA 0.02 0.15 0.81 -0.75 4.63 4.86 3h1pB1 HIS 131 HB2 -0.01 0.08 -0.24 -0.04 3.26 3.05 3h1pB1 HIS 131 HB3 -0.01 0.06 0.05 -0.04 3.20 3.25 3h1pB1 HIS 131 HD2 -0.02 0.15 -0.22 -0.04 6.97 6.83 3h1pB1 HIS 131 HE1 0.13 -0.11 -0.02 -0.04 7.75 7.71 3h1pB1 THR 132 H 0.07 -0.01 -0.15 -0.55 8.28 7.63 3h1pB1 THR 132 HA 0.09 0.23 0.35 -0.75 4.39 4.31 3h1pB1 THR 132 HB 0.07 -0.06 0.03 -0.04 4.32 4.32 3h1pB1 THR 132 HG23 0.11 0.01 -0.02 -0.04 1.22 1.28 3h1pB1 ASN 133 H 0.07 0.03 -0.43 -0.55 8.53 7.66 3h1pB1 ASN 133 HA 0.31 0.29 1.02 -0.75 4.76 5.63 3h1pB1 ASN 133 HB2 0.08 0.00 0.02 -0.04 2.88 2.95 3h1pB1 ASN 133 HB3 0.13 -0.13 0.23 -0.04 2.79 2.98 3h1pB1 ASN 133 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 3h1pB1 ASN 133 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 3h1pB1 ALA 134 H -0.00 0.83 -0.16 -0.55 8.40 8.52 3h1pB1 ALA 134 HA 0.01 0.22 0.73 -0.75 4.34 4.55 3h1pB1 ALA 134 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3h1pB1 ALA 135 H -0.08 0.40 0.25 -0.55 8.40 8.42 3h1pB1 ALA 135 HA -0.85 0.11 0.67 -0.75 4.34 3.51 3h1pB1 ALA 135 HB3 0.07 -0.02 0.12 -0.04 1.41 1.54 3h1pB1 CYS 136 H -0.05 0.35 0.08 -0.55 8.50 8.34 3h1pB1 CYS 136 HA -0.09 0.13 0.45 -0.75 4.58 4.31 3h1pB1 CYS 136 HB2 -0.02 0.14 0.21 -0.04 2.97 3.26 3h1pB1 CYS 136 HB3 -0.07 0.08 -0.23 -0.04 2.97 2.71 3h1pB1 PHE 137 H 0.04 0.58 0.38 -0.55 8.34 8.78 3h1pB1 PHE 137 HA 0.07 0.13 0.84 -0.75 4.62 4.91 3h1pB1 PHE 137 HB2 -0.17 0.02 -0.03 -0.04 3.15 2.94 3h1pB1 PHE 137 HB3 -0.28 0.03 0.07 -0.04 3.06 2.84 3h1pB1 PHE 137 HD2 -0.32 -0.05 -0.06 -0.04 7.28 6.81 3h1pB1 PHE 137 HE2 -0.51 -0.07 -0.13 -0.04 7.38 6.64 3h1pB1 PHE 137 HZ -0.12 -0.08 -0.10 -0.04 7.32 6.98 3h1pB1 ALA 138 H -1.11 0.51 0.28 -0.55 8.40 7.53 3h1pB1 ALA 138 HA -0.66 0.19 0.88 -0.75 4.34 4.00 3h1pB1 ALA 138 HB3 -0.49 -0.00 -0.06 -0.04 1.41 0.82 3h1pB1 CYS 139 H -0.67 0.67 0.34 -0.55 8.50 8.29 3h1pB1 CYS 139 HA -0.41 0.23 0.95 -0.75 4.58 4.59 3h1pB1 CYS 139 HB2 -0.31 0.03 -0.04 -0.04 2.97 2.61 3h1pB1 CYS 139 HB3 -0.59 0.03 0.10 -0.04 2.97 2.46 3h1pB1 ILE 140 H -0.15 0.80 0.39 -0.55 8.25 8.73 3h1pB1 ILE 140 HA 0.07 0.21 1.16 -0.75 4.18 4.87 3h1pB1 ILE 140 HB -0.22 -0.04 0.12 -0.04 1.89 1.70 3h1pB1 ILE 140 HG12 -0.31 -0.01 -0.08 -0.04 1.49 1.04 3h1pB1 ILE 140 HG13 -0.44 -0.05 -0.59 -0.04 1.21 0.08 3h1pB1 ILE 140 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3h1pB1 ILE 140 HD13 -1.27 0.00 -0.18 -0.04 0.88 -0.61 3h1pB1 LEU 141 H 0.11 0.83 0.40 -0.55 8.37 9.16 3h1pB1 LEU 141 HA 0.06 0.16 1.18 -0.75 4.35 5.00 3h1pB1 LEU 141 HB2 0.09 -0.06 0.06 -0.04 1.64 1.70 3h1pB1 LEU 141 HB3 0.09 0.01 -0.00 -0.04 1.64 1.70 3h1pB1 LEU 141 HG 0.15 0.00 -0.23 -0.04 1.64 1.52 3h1pB1 LEU 141 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.88 3h1pB1 LEU 141 HD23 0.11 0.02 -0.14 -0.04 0.89 0.84 3h1pB1 LEU 142 H 0.06 0.53 0.32 -0.55 8.37 8.74 3h1pB1 LEU 142 HA 0.07 0.27 1.11 -0.75 4.35 5.04 3h1pB1 LEU 142 HB2 0.04 -0.13 0.36 -0.04 1.64 1.87 3h1pB1 LEU 142 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 3h1pB1 LEU 142 HG 0.03 0.05 -0.27 -0.04 1.64 1.40 3h1pB1 LEU 142 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 3h1pB1 LEU 142 HD23 0.06 0.03 -0.17 -0.04 0.89 0.76 3h1pB1 SER 143 H 0.05 0.73 0.38 -0.55 8.46 9.08 3h1pB1 SER 143 HA 0.15 0.16 0.75 -0.75 4.49 4.79 3h1pB1 SER 143 HB2 0.16 -0.07 -0.39 -0.04 3.95 3.61 3h1pB1 SER 143 HB3 0.18 0.03 0.01 -0.04 3.93 4.11 3h1pB1 HIS 144 H -0.01 0.14 0.20 -0.55 8.41 8.20 3h1pB1 HIS 144 HA -0.12 0.05 0.81 -0.75 4.63 4.61 3h1pB1 HIS 144 HB2 -0.79 -0.01 0.13 -0.04 3.26 2.56 3h1pB1 HIS 144 HB3 -0.60 0.07 0.08 -0.04 3.20 2.70 3h1pB1 HIS 144 HD2 -2.14 -0.01 -0.09 -0.04 6.97 4.68 3h1pB1 HIS 144 HE1 -0.24 0.00 0.01 -0.04 7.75 7.48 3h1pB1 GLY 145 H 0.16 0.20 0.30 -0.55 8.43 8.54 3h1pB1 GLY 145 HA2 0.24 -0.02 0.44 -0.51 4.01 4.17 3h1pB1 GLY 145 HA3 0.12 0.16 0.46 -0.51 4.01 4.24 3h1pB1 GLU 146 H 0.02 0.70 0.29 -0.55 8.60 9.07 3h1pB1 GLU 146 HA -0.02 0.00 0.43 -0.75 4.29 3.95 3h1pB1 GLU 146 HB2 -0.04 -0.03 -0.21 -0.04 2.09 1.76 3h1pB1 GLU 146 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 3h1pB1 GLU 146 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 3h1pB1 GLU 146 HG3 0.18 0.05 -0.52 -0.04 2.34 2.01 3h1pB1 GLU 147 H -0.07 0.11 -0.07 -0.55 8.60 8.02 3h1pB1 GLU 147 HA -0.08 -0.00 0.18 -0.75 4.29 3.63 3h1pB1 GLU 147 HB2 -0.09 -0.01 0.17 -0.04 2.09 2.13 3h1pB1 GLU 147 HB3 -0.08 0.01 0.06 -0.04 1.99 1.94 3h1pB1 GLU 147 HG2 -0.11 -0.02 0.09 -0.04 2.34 2.25 3h1pB1 GLU 147 HG3 -0.10 0.07 0.23 -0.04 2.34 2.50 3h1pB1 ASN 148 H -0.09 0.11 0.21 -0.55 8.53 8.21 3h1pB1 ASN 148 HA -0.08 -0.02 0.35 -0.75 4.76 4.26 3h1pB1 ASN 148 HB2 -0.08 0.21 0.13 -0.04 2.88 3.10 3h1pB1 ASN 148 HB3 -0.09 -0.11 0.22 -0.04 2.79 2.78 3h1pB1 ASN 148 HD21 -0.13 0.04 -0.00 -0.04 7.03 6.90 3h1pB1 ASN 148 HD22 -0.13 -0.03 0.05 -0.04 7.74 7.59 3h1pB1 VAL 149 H -0.03 0.53 0.04 -0.55 8.24 8.23 3h1pB1 VAL 149 HA -0.05 0.13 0.75 -0.75 4.13 4.21 3h1pB1 VAL 149 HB -0.08 0.17 -0.41 -0.04 2.12 1.75 3h1pB1 VAL 149 HG13 -0.17 -0.04 -0.28 -0.04 0.97 0.44 3h1pB1 VAL 149 HG23 -0.09 -0.01 -0.41 -0.04 0.95 0.40 3h1pB1 ILE 150 H -0.02 0.59 0.33 -0.55 8.25 8.60 3h1pB1 ILE 150 HA 0.09 0.21 0.99 -0.75 4.18 4.71 3h1pB1 ILE 150 HB 0.11 0.07 -0.33 -0.04 1.89 1.70 3h1pB1 ILE 150 HG12 0.07 0.01 -0.11 -0.04 1.49 1.41 3h1pB1 ILE 150 HG13 0.03 -0.12 -0.06 -0.04 1.21 1.02 3h1pB1 ILE 150 HG23 0.11 0.02 -0.07 -0.04 0.93 0.94 3h1pB1 ILE 150 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 3h1pB1 TYR 151 H 0.34 0.69 0.21 -0.55 8.29 8.99 3h1pB1 TYR 151 HA 0.09 0.15 0.81 -0.75 4.56 4.85 3h1pB1 TYR 151 HB2 0.12 -0.09 0.19 -0.04 3.06 3.23 3h1pB1 TYR 151 HB3 0.26 0.24 0.03 -0.04 2.98 3.47 3h1pB1 TYR 151 HD2 0.03 0.05 -0.42 -0.04 7.15 6.76 3h1pB1 TYR 151 HE2 -0.06 0.03 -0.20 -0.04 6.85 6.58 3h1pB1 GLY 152 H 0.13 0.08 0.03 -0.55 8.43 8.12 3h1pB1 GLY 152 HA2 0.16 0.26 0.52 -0.51 4.01 4.44 3h1pB1 GLY 152 HA3 0.12 -0.20 0.11 -0.51 4.01 3.52 3h1pB1 LYS 153 H 0.05 0.37 0.22 -0.55 8.42 8.50 3h1pB1 LYS 153 HA 0.21 0.20 0.51 -0.75 4.32 4.49 3h1pB1 LYS 153 HB2 -0.07 -0.10 0.17 -0.04 1.87 1.82 3h1pB1 LYS 153 HB3 -0.26 0.17 0.08 -0.04 1.79 1.73 3h1pB1 LYS 153 HG2 -0.04 0.09 -0.43 -0.04 1.46 1.03 3h1pB1 LYS 153 HG3 0.01 -0.16 -0.06 -0.04 1.46 1.21 3h1pB1 LYS 153 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.48 3h1pB1 LYS 153 HD3 -0.06 0.10 -0.03 -0.04 1.68 1.64 3h1pB1 LYS 153 HE2 0.00 -0.13 -0.01 -0.04 2.99 2.81 3h1pB1 LYS 153 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3h1pB1 ASP 154 H 0.11 -0.07 -0.22 -0.55 8.40 7.67 3h1pB1 ASP 154 HA 0.07 0.11 0.34 -0.75 4.63 4.39 3h1pB1 ASP 154 HB2 0.06 -0.26 0.21 -0.04 2.71 2.69 3h1pB1 ASP 154 HB3 0.06 0.09 -0.13 -0.04 2.70 2.68 3h1pB1 GLY 155 H 0.23 0.34 -0.43 -0.55 8.43 8.02 3h1pB1 GLY 155 HA2 0.10 0.14 0.45 -0.51 4.01 4.19 3h1pB1 GLY 155 HA3 0.04 0.07 -0.04 -0.51 4.01 3.57 3h1pB1 VAL 156 H -0.06 0.27 0.10 -0.55 8.24 8.00 3h1pB1 VAL 156 HA -0.26 0.21 0.89 -0.75 4.13 4.21 3h1pB1 VAL 156 HB -0.28 -0.03 -0.12 -0.04 2.12 1.65 3h1pB1 VAL 156 HG13 -0.15 0.00 -0.27 -0.04 0.97 0.51 3h1pB1 VAL 156 HG23 -0.93 0.02 -0.30 -0.04 0.95 -0.30 3h1pB1 THR 157 H -0.09 0.68 0.26 -0.55 8.28 8.59 3h1pB1 THR 157 HA -0.04 0.19 0.70 -0.75 4.39 4.49 3h1pB1 THR 157 HB -0.00 -0.01 -0.02 -0.04 4.32 4.24 3h1pB1 THR 157 HG23 0.02 -0.04 -0.10 -0.04 1.22 1.07 3h1pB1 PRO 158 HA -0.06 0.28 0.71 -0.51 4.44 4.86 3h1pB1 PRO 158 HB2 -0.06 -0.21 0.07 -0.04 2.28 2.03 3h1pB1 PRO 158 HB3 -0.06 0.13 0.13 -0.04 2.02 2.18 3h1pB1 PRO 158 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 3h1pB1 PRO 158 HG3 -0.05 0.10 0.05 -0.04 2.03 2.08 3h1pB1 PRO 158 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 3h1pB1 PRO 158 HD3 -0.04 0.18 0.17 -0.04 3.65 3.92 3h1pB1 ILE 159 H -0.04 0.53 0.27 -0.55 8.25 8.46 3h1pB1 ILE 159 HA -0.02 0.06 0.37 -0.75 4.18 3.83 3h1pB1 ILE 159 HB -0.05 0.02 -0.02 -0.04 1.89 1.80 3h1pB1 ILE 159 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 3h1pB1 ILE 159 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 3h1pB1 ILE 159 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.61 3h1pB1 ILE 159 HD13 0.13 0.00 -0.23 -0.04 0.88 0.74 3h1pB1 LYS 160 H -0.10 0.17 -0.14 -0.55 8.42 7.79 3h1pB1 LYS 160 HA -0.17 0.08 0.27 -0.75 4.32 3.75 3h1pB1 LYS 160 HB2 -0.12 -0.00 0.09 -0.04 1.87 1.79 3h1pB1 LYS 160 HB3 -0.10 0.02 -0.04 -0.04 1.79 1.63 3h1pB1 LYS 160 HG2 -0.14 0.01 0.01 -0.04 1.46 1.30 3h1pB1 LYS 160 HG3 -0.14 0.01 -0.01 -0.04 1.46 1.28 3h1pB1 LYS 160 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 3h1pB1 LYS 160 HD3 -0.09 0.02 -0.09 -0.04 1.68 1.48 3h1pB1 LYS 160 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 3h1pB1 LYS 160 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 3h1pB1 ASP 161 H -0.08 0.20 -0.39 -0.55 8.40 7.58 3h1pB1 ASP 161 HA -0.15 0.08 0.42 -0.75 4.63 4.23 3h1pB1 ASP 161 HB2 -0.04 0.12 0.07 -0.04 2.71 2.83 3h1pB1 ASP 161 HB3 -0.06 0.01 0.03 -0.04 2.70 2.63 3h1pB1 LEU 162 H -0.04 0.27 -0.25 -0.55 8.37 7.81 3h1pB1 LEU 162 HA 0.14 0.05 0.38 -0.75 4.35 4.17 3h1pB1 LEU 162 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 3h1pB1 LEU 162 HB3 0.17 -0.00 -0.09 -0.04 1.64 1.68 3h1pB1 LEU 162 HG 0.04 0.06 -0.10 -0.04 1.64 1.60 3h1pB1 LEU 162 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 3h1pB1 LEU 162 HD23 0.12 0.01 -0.20 -0.04 0.89 0.77 3h1pB1 THR 163 H -0.07 0.45 -0.10 -0.55 8.28 8.02 3h1pB1 THR 163 HA 0.22 0.12 0.28 -0.75 4.39 4.26 3h1pB1 THR 163 HB -0.24 0.03 -0.03 -0.04 4.32 4.04 3h1pB1 THR 163 HG23 -0.59 0.01 -0.10 -0.04 1.22 0.50 3h1pB1 ALA 164 H -0.12 0.30 -0.47 -0.55 8.40 7.56 3h1pB1 ALA 164 HA -0.00 0.05 0.22 -0.75 4.34 3.85 3h1pB1 ALA 164 HB3 -0.12 0.00 0.04 -0.04 1.41 1.30 3h1pB1 HIS 165 H -0.21 0.25 -0.40 -0.55 8.41 7.51 3h1pB1 HIS 165 HA -0.09 0.01 0.26 -0.75 4.63 4.06 3h1pB1 HIS 165 HB2 -0.37 0.07 -0.12 -0.04 3.26 2.81 3h1pB1 HIS 165 HB3 -0.40 0.04 0.04 -0.04 3.20 2.83 3h1pB1 HIS 165 HD2 0.10 0.12 0.03 -0.04 6.97 7.18 3h1pB1 HIS 165 HE1 -0.02 -0.09 -0.00 -0.04 7.75 7.59 3h1pB1 PHE 166 H 0.50 0.35 -0.67 -0.55 8.34 7.96 3h1pB1 PHE 166 HA 0.03 0.22 0.81 -0.75 4.62 4.92 3h1pB1 PHE 166 HB2 0.27 0.03 -0.03 -0.04 3.15 3.38 3h1pB1 PHE 166 HB3 -0.11 0.01 0.09 -0.04 3.06 3.01 3h1pB1 PHE 166 HD2 -0.09 0.05 -0.09 -0.04 7.28 7.11 3h1pB1 PHE 166 HE2 -0.35 0.00 -0.19 -0.04 7.38 6.80 3h1pB1 PHE 166 HZ -0.06 -0.06 -0.05 -0.04 7.32 7.11 3h1pB1 ARG 167 H 0.24 0.61 -0.25 -0.55 8.46 8.51 3h1pB1 ARG 167 HA 0.49 0.15 0.47 -0.75 4.34 4.69 3h1pB1 ARG 167 HB2 0.09 0.01 0.03 -0.04 1.90 1.99 3h1pB1 ARG 167 HB3 0.11 -0.17 0.08 -0.04 1.80 1.79 3h1pB1 ARG 167 HG2 0.08 0.01 0.02 -0.04 1.67 1.73 3h1pB1 ARG 167 HG3 0.13 0.06 0.13 -0.04 1.67 1.94 3h1pB1 ARG 167 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.04 3h1pB1 ARG 167 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 3h1pB1 GLY 168 H 0.16 0.55 0.33 -0.55 8.43 8.93 3h1pB1 GLY 168 HA2 0.05 0.17 0.25 -0.51 4.01 3.97 3h1pB1 GLY 168 HA3 0.05 0.01 0.33 -0.51 4.01 3.90 3h1pB1 ASP 169 H 0.05 0.03 -0.18 -0.55 8.40 7.75 3h1pB1 ASP 169 HA 0.01 0.12 0.40 -0.75 4.63 4.40 3h1pB1 ASP 169 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 3h1pB1 ASP 169 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 3h1pB1 ARG 170 H 0.03 0.41 -0.72 -0.55 8.46 7.63 3h1pB1 ARG 170 HA -0.00 0.19 1.09 -0.75 4.34 4.86 3h1pB1 ARG 170 HB2 0.00 0.24 -0.15 -0.04 1.90 1.95 3h1pB1 ARG 170 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.80 3h1pB1 ARG 170 HG2 0.01 0.04 -0.40 -0.04 1.67 1.28 3h1pB1 ARG 170 HG3 0.03 -0.13 -0.31 -0.04 1.67 1.22 3h1pB1 ARG 170 HD2 0.02 0.13 -0.15 -0.04 3.22 3.18 3h1pB1 ARG 170 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 3h1pB1 SER 171 H 0.01 0.41 -0.18 -0.55 8.46 8.15 3h1pB1 SER 171 HA -0.05 0.24 0.44 -0.75 4.49 4.37 3h1pB1 SER 171 HB2 -0.19 0.18 0.26 -0.04 3.95 4.16 3h1pB1 SER 171 HB3 -0.03 0.06 0.20 -0.04 3.93 4.12 3h1pB1 LYS 172 H -0.00 0.18 -0.09 -0.55 8.42 7.94 3h1pB1 LYS 172 HA 0.01 0.19 0.60 -0.75 4.32 4.36 3h1pB1 LYS 172 HB2 0.01 -0.03 0.05 -0.04 1.87 1.87 3h1pB1 LYS 172 HB3 0.01 -0.00 0.12 -0.04 1.79 1.87 3h1pB1 LYS 172 HG2 0.00 0.15 0.02 -0.04 1.46 1.59 3h1pB1 LYS 172 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 3h1pB1 LYS 172 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 3h1pB1 LYS 172 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 3h1pB1 LYS 172 HE2 0.00 0.08 0.01 -0.04 2.99 3.04 3h1pB1 LYS 172 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3h1pB1 THR 173 H 0.03 0.14 -0.28 -0.55 8.28 7.62 3h1pB1 THR 173 HA 0.04 0.20 0.56 -0.75 4.39 4.44 3h1pB1 THR 173 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 3h1pB1 THR 173 HG23 0.05 0.01 0.02 -0.04 1.22 1.25 3h1pB1 LEU 174 H -0.03 0.37 -0.32 -0.55 8.37 7.84 3h1pB1 LEU 174 HA -0.08 0.25 0.75 -0.75 4.35 4.52 3h1pB1 LEU 174 HB2 -0.11 0.10 0.06 -0.04 1.64 1.65 3h1pB1 LEU 174 HB3 -0.14 0.02 0.03 -0.04 1.64 1.51 3h1pB1 LEU 174 HG -0.38 -0.12 -0.23 -0.04 1.64 0.86 3h1pB1 LEU 174 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.28 3h1pB1 LEU 174 HD23 -0.13 0.04 -0.16 -0.04 0.89 0.59 3h1pB1 LEU 175 H -0.00 0.19 -0.28 -0.55 8.37 7.73 3h1pB1 LEU 175 HA 0.01 -0.07 0.40 -0.75 4.35 3.93 3h1pB1 LEU 175 HB2 0.01 0.04 0.25 -0.04 1.64 1.90 3h1pB1 LEU 175 HB3 0.02 0.06 0.14 -0.04 1.64 1.83 3h1pB1 LEU 175 HG 0.02 -0.00 -0.11 -0.04 1.64 1.50 3h1pB1 LEU 175 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 3h1pB1 LEU 175 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 3h1pB1 GLU 176 H 0.06 0.07 0.16 -0.55 8.60 8.35 3h1pB1 GLU 176 HA 0.17 -0.11 0.30 -0.75 4.29 3.90 3h1pB1 GLU 176 HB2 0.12 0.24 -0.20 -0.04 2.09 2.21 3h1pB1 GLU 176 HB3 0.18 -0.03 0.21 -0.04 1.99 2.31 3h1pB1 GLU 176 HG2 0.29 -0.07 0.05 -0.04 2.34 2.57 3h1pB1 GLU 176 HG3 0.19 -0.06 -0.05 -0.04 2.34 2.37 3h1pB1 LYS 177 H -0.02 0.61 -0.13 -0.55 8.42 8.31 3h1pB1 LYS 177 HA -0.13 0.11 0.95 -0.75 4.32 4.50 3h1pB1 LYS 177 HB2 -0.14 -0.03 -0.03 -0.04 1.87 1.63 3h1pB1 LYS 177 HB3 -0.20 0.25 0.03 -0.04 1.79 1.83 3h1pB1 LYS 177 HG2 -0.14 -0.02 -0.11 -0.04 1.46 1.15 3h1pB1 LYS 177 HG3 -0.03 0.05 -0.46 -0.04 1.46 0.97 3h1pB1 LYS 177 HD2 -0.10 -0.08 -0.06 -0.04 1.69 1.40 3h1pB1 LYS 177 HD3 -0.25 0.01 -0.17 -0.04 1.68 1.22 3h1pB1 LYS 177 HE2 -0.59 -0.08 -0.02 -0.04 2.99 2.25 3h1pB1 LYS 177 HE3 -0.04 -0.11 -0.07 -0.04 2.99 2.73 3h1pB1 PRO 178 HA -0.30 0.24 0.68 -0.51 4.44 4.55 3h1pB1 PRO 178 HB2 -0.24 -0.05 -0.05 -0.04 2.28 1.90 3h1pB1 PRO 178 HB3 -0.55 -0.10 0.06 -0.04 2.02 1.38 3h1pB1 PRO 178 HG2 -0.28 0.05 0.15 -0.04 2.03 1.91 3h1pB1 PRO 178 HG3 -0.63 -0.06 0.06 -0.04 2.03 1.37 3h1pB1 PRO 178 HD2 -0.47 0.43 0.35 -0.04 3.68 3.96 3h1pB1 PRO 178 HD3 -2.12 -0.00 0.18 -0.04 3.65 1.67 3h1pB1 LYS 179 H -0.27 0.54 0.36 -0.55 8.42 8.50 3h1pB1 LYS 179 HA -0.18 0.15 0.95 -0.75 4.32 4.49 3h1pB1 LYS 179 HB2 -0.75 -0.10 0.20 -0.04 1.87 1.18 3h1pB1 LYS 179 HB3 -0.30 -0.06 0.00 -0.04 1.79 1.39 3h1pB1 LYS 179 HG2 -0.23 -0.02 -0.16 -0.04 1.46 1.01 3h1pB1 LYS 179 HG3 -0.35 0.23 -0.05 -0.04 1.46 1.24 3h1pB1 LYS 179 HD2 -0.90 -0.14 -0.07 -0.04 1.69 0.54 3h1pB1 LYS 179 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.43 3h1pB1 LYS 179 HE2 -0.56 -0.03 -0.12 -0.04 2.99 2.24 3h1pB1 LYS 179 HE3 -0.13 0.03 -0.11 -0.04 2.99 2.74 3h1pB1 LEU 180 H -0.33 0.60 0.29 -0.55 8.37 8.37 3h1pB1 LEU 180 HA -0.23 0.16 0.76 -0.75 4.35 4.29 3h1pB1 LEU 180 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.63 3h1pB1 LEU 180 HB3 -0.28 -0.05 0.01 -0.04 1.64 1.28 3h1pB1 LEU 180 HG -0.05 0.19 -0.06 -0.04 1.64 1.68 3h1pB1 LEU 180 HD13 0.36 -0.01 -0.09 -0.04 0.93 1.15 3h1pB1 LEU 180 HD23 -0.07 -0.02 -0.22 -0.04 0.89 0.53 3h1pB1 PHE 181 H -0.17 0.62 0.43 -0.55 8.34 8.67 3h1pB1 PHE 181 HA -0.09 0.36 0.97 -0.75 4.62 5.10 3h1pB1 PHE 181 HB2 0.02 -0.06 0.18 -0.04 3.15 3.25 3h1pB1 PHE 181 HB3 0.03 -0.05 -0.03 -0.04 3.06 2.96 3h1pB1 PHE 181 HD2 -0.11 0.01 -0.14 -0.04 7.28 7.00 3h1pB1 PHE 181 HE2 0.04 0.05 -0.19 -0.04 7.38 7.24 3h1pB1 PHE 181 HZ -0.24 0.07 -0.13 -0.04 7.32 6.98 3h1pB1 PHE 182 H 0.25 0.66 0.40 -0.55 8.34 9.10 3h1pB1 PHE 182 HA 0.15 0.26 1.00 -0.75 4.62 5.28 3h1pB1 PHE 182 HB2 -0.02 -0.06 0.17 -0.04 3.15 3.20 3h1pB1 PHE 182 HB3 0.21 -0.00 0.02 -0.04 3.06 3.25 3h1pB1 PHE 182 HD2 -0.01 0.07 -0.09 -0.04 7.28 7.21 3h1pB1 PHE 182 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 3h1pB1 PHE 182 HZ 0.21 0.03 -0.11 -0.04 7.32 7.41 3h1pB1 ILE 183 H 0.10 0.69 0.25 -0.55 8.25 8.74 3h1pB1 ILE 183 HA 0.10 0.24 1.19 -0.75 4.18 4.96 3h1pB1 ILE 183 HB -0.28 -0.04 0.09 -0.04 1.89 1.61 3h1pB1 ILE 183 HG12 0.02 0.02 -0.19 -0.04 1.49 1.30 3h1pB1 ILE 183 HG13 0.02 -0.13 -1.06 -0.04 1.21 0.00 3h1pB1 ILE 183 HG23 0.07 -0.02 -0.22 -0.04 0.93 0.72 3h1pB1 ILE 183 HD13 -0.39 0.01 -0.19 -0.04 0.88 0.26 3h1pB1 GLN 184 H 0.13 0.86 0.29 -0.55 8.47 9.20 3h1pB1 GLN 184 HA 0.06 0.04 0.95 -0.75 4.36 4.65 3h1pB1 GLN 184 HB2 0.29 -0.06 0.08 -0.04 2.15 2.42 3h1pB1 GLN 184 HB3 0.13 0.09 0.28 -0.04 2.02 2.48 3h1pB1 GLN 184 HG2 0.08 -0.08 0.02 -0.04 2.40 2.38 3h1pB1 GLN 184 HG3 0.04 0.06 -0.11 -0.04 2.39 2.34 3h1pB1 GLN 184 HE21 -0.08 -0.01 -0.30 -0.04 6.97 6.54 3h1pB1 GLN 184 HE22 -0.05 0.05 -0.25 -0.04 7.69 7.40 3h1pB1 ALA 185 H 0.02 0.30 0.01 -0.55 8.40 8.20 3h1pB1 ALA 185 HA 0.02 0.36 0.47 -0.75 4.34 4.44 3h1pB1 ALA 185 HB3 0.09 0.00 -0.24 -0.04 1.41 1.22 3h1pB1 CYS 186 H 0.04 0.04 0.16 -0.55 8.50 8.19 3h1pB1 CYS 186 HA -0.00 0.09 0.62 -0.75 4.58 4.54 3h1pB1 CYS 186 HB2 0.06 0.11 0.21 -0.04 2.97 3.31 3h1pB1 CYS 186 HB3 0.04 0.16 0.19 -0.04 2.97 3.32 3h1pB1 ARG 187 H -0.03 0.86 0.14 -0.55 8.46 8.88 3h1pB1 ARG 187 HA -0.04 0.17 0.58 -0.75 4.34 4.29 3h1pB1 ARG 187 HB2 -0.05 0.14 -0.01 -0.04 1.90 1.94 3h1pB1 ARG 187 HB3 -0.10 -0.20 0.10 -0.04 1.80 1.56 3h1pB1 ARG 187 HG2 -0.00 0.00 -0.33 -0.04 1.67 1.30 3h1pB1 ARG 187 HG3 -0.00 0.08 -0.47 -0.04 1.67 1.23 3h1pB1 ARG 187 HD2 -0.05 -0.03 -0.14 -0.04 3.22 2.96 3h1pB1 ARG 187 HD3 -0.12 0.13 -0.55 -0.04 3.22 2.64 3h1pB1 GLY 188 H -0.12 0.35 -0.14 -0.55 8.43 7.98 3h1pB1 GLY 188 HA2 -0.15 -0.02 0.29 -0.51 4.01 3.62 3h1pB1 GLY 188 HA3 -0.17 0.11 0.70 -0.51 4.01 4.14 3h1pB1 THR 189 H -0.32 0.18 0.18 -0.55 8.28 7.77 3h1pB1 THR 189 HA -1.54 0.23 0.86 -0.75 4.39 3.19 3h1pB1 THR 189 HB -0.29 0.02 0.13 -0.04 4.32 4.13 3h1pB1 THR 189 HG23 -0.19 -0.02 -0.17 -0.04 1.22 0.80 3h1pB1 GLU 190 H -0.42 0.61 0.30 -0.55 8.60 8.54 3h1pB1 GLU 190 HA -0.24 0.07 0.73 -0.75 4.29 4.09 3h1pB1 GLU 190 HB2 -1.00 0.10 -0.07 -0.04 2.09 1.08 3h1pB1 GLU 190 HB3 -1.12 0.06 -0.06 -0.04 1.99 0.83 3h1pB1 GLU 190 HG2 -0.30 0.02 0.08 -0.04 2.34 2.10 3h1pB1 GLU 190 HG3 -0.30 -0.08 0.06 -0.04 2.34 1.98 3h1pB1 LEU 191 H -0.02 0.18 0.22 -0.55 8.37 8.21 3h1pB1 LEU 191 HA 0.36 0.13 0.85 -0.75 4.35 4.93 3h1pB1 LEU 191 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 3h1pB1 LEU 191 HB3 0.23 0.07 -0.02 -0.04 1.64 1.88 3h1pB1 LEU 191 HG 0.31 0.01 -0.25 -0.04 1.64 1.66 3h1pB1 LEU 191 HD13 -0.49 0.03 -0.02 -0.04 0.93 0.41 3h1pB1 LEU 191 HD23 0.51 -0.00 0.00 -0.04 0.89 1.36 3h1pB1 ASP 192 H 0.40 0.27 0.15 -0.55 8.40 8.67 3h1pB1 ASP 192 HA 0.31 0.11 0.85 -0.75 4.63 5.14 3h1pB1 ASP 192 HB2 0.06 -0.01 0.04 -0.04 2.71 2.75 3h1pB1 ASP 192 HB3 0.18 0.23 0.09 -0.04 2.70 3.16 3h1pB1 ASP 193 H 0.13 0.16 0.14 -0.55 8.40 8.29 3h1pB1 ASP 193 HA 0.09 0.15 0.63 -0.75 4.63 4.75 3h1pB1 ASP 193 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 3h1pB1 ASP 193 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 3h1pB1 GLY 194 H 0.07 -0.06 -0.13 -0.55 8.43 7.76 3h1pB1 GLY 194 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 3h1pB1 GLY 194 HA3 0.03 0.23 0.62 -0.51 4.01 4.39 3h1pB1 ILE 195 H 0.02 0.40 0.17 -0.55 8.25 8.29 3h1pB1 ILE 195 HA 0.02 0.10 0.54 -0.75 4.18 4.08 3h1pB1 ILE 195 HB 0.03 0.08 -0.20 -0.04 1.89 1.76 3h1pB1 ILE 195 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 3h1pB1 ILE 195 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 3h1pB1 ILE 195 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 3h1pB1 ILE 195 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 3h1pB1 GLN 196 H 0.01 0.14 0.03 -0.55 8.47 8.10 3h1pB1 GLN 196 HA 0.00 0.20 0.24 -0.75 4.36 4.04 3h1pB1 GLN 196 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 3h1pB1 GLN 196 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 3h1pB1 GLN 196 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 3h1pB1 GLN 196 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 3h1pB1 GLN 196 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.94 3h1pB1 GLN 196 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 3h1pB1 TYR 211 HA 0.02 -0.08 0.19 -0.75 4.56 3.93 3h1pB1 TYR 211 HB2 0.02 -0.02 0.03 -0.04 3.06 3.04 3h1pB1 TYR 211 HB3 0.02 -0.00 0.07 -0.04 2.98 3.03 3h1pB1 TYR 211 HD2 0.03 0.00 -0.07 -0.04 7.15 7.06 3h1pB1 TYR 211 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 3h1pB1 LYS 212 H 0.05 0.08 0.07 -0.55 8.42 8.06 3h1pB1 LYS 212 HA -0.18 0.11 0.70 -0.75 4.32 4.19 3h1pB1 LYS 212 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.95 3h1pB1 LYS 212 HB3 -0.05 -0.02 -0.05 -0.04 1.79 1.63 3h1pB1 LYS 212 HG2 -0.04 0.05 0.05 -0.04 1.46 1.48 3h1pB1 LYS 212 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3h1pB1 LYS 212 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 3h1pB1 LYS 212 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 3h1pB1 LYS 212 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3h1pB1 LYS 212 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 3h1pB1 ALA 213 H -0.38 0.16 0.04 -0.55 8.40 7.67 3h1pB1 ALA 213 HA -0.44 0.21 0.79 -0.75 4.34 4.14 3h1pB1 ALA 213 HB3 -0.33 0.02 0.01 -0.04 1.41 1.06 3h1pB1 PRO 214 HA 0.03 0.05 0.53 -0.51 4.44 4.53 3h1pB1 PRO 214 HB2 0.09 -0.13 0.09 -0.04 2.28 2.28 3h1pB1 PRO 214 HB3 0.06 0.04 0.13 -0.04 2.02 2.22 3h1pB1 PRO 214 HG2 0.12 0.05 0.11 -0.04 2.03 2.27 3h1pB1 PRO 214 HG3 0.10 0.08 0.11 -0.04 2.03 2.27 3h1pB1 PRO 214 HD2 0.18 0.08 0.23 -0.04 3.68 4.13 3h1pB1 PRO 214 HD3 0.17 0.26 0.24 -0.04 3.65 4.28 3h1pB1 VAL 215 H 0.03 0.16 0.22 -0.55 8.24 8.10 3h1pB1 VAL 215 HA 0.06 0.12 0.51 -0.75 4.13 4.06 3h1pB1 VAL 215 HB 0.06 -0.15 0.15 -0.04 2.12 2.14 3h1pB1 VAL 215 HG13 0.02 0.04 0.10 -0.04 0.97 1.08 3h1pB1 VAL 215 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 3h1pB1 GLU 216 H 0.08 -0.01 -0.31 -0.55 8.60 7.82 3h1pB1 GLU 216 HA 0.15 0.22 0.79 -0.75 4.29 4.70 3h1pB1 GLU 216 HB2 0.05 -0.01 -0.00 -0.04 2.09 2.09 3h1pB1 GLU 216 HB3 0.00 0.02 0.10 -0.04 1.99 2.06 3h1pB1 GLU 216 HG2 0.02 -0.12 -0.11 -0.04 2.34 2.09 3h1pB1 GLU 216 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 3h1pB1 ALA 217 H 0.15 0.28 -0.32 -0.55 8.40 7.96 3h1pB1 ALA 217 HA 0.18 0.05 0.49 -0.75 4.34 4.31 3h1pB1 ALA 217 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 3h1pB1 ASP 218 H 0.17 0.49 0.22 -0.55 8.40 8.73 3h1pB1 ASP 218 HA 0.15 -0.10 0.20 -0.75 4.63 4.13 3h1pB1 ASP 218 HB2 0.01 0.25 -0.16 -0.04 2.71 2.76 3h1pB1 ASP 218 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.63 3h1pB1 PHE 219 H 0.36 0.14 -0.23 -0.55 8.34 8.06 3h1pB1 PHE 219 HA -0.08 0.38 1.08 -0.75 4.62 5.24 3h1pB1 PHE 219 HB2 -0.08 -0.06 -0.00 -0.04 3.15 2.97 3h1pB1 PHE 219 HB3 -0.69 -0.06 -0.05 -0.04 3.06 2.22 3h1pB1 PHE 219 HD2 -0.12 0.04 -0.21 -0.04 7.28 6.95 3h1pB1 PHE 219 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 3h1pB1 PHE 219 HZ 0.18 -0.07 -0.55 -0.04 7.32 6.84 3h1pB1 LEU 220 H -0.14 0.63 0.28 -0.55 8.37 8.59 3h1pB1 LEU 220 HA -0.02 0.26 0.76 -0.75 4.35 4.59 3h1pB1 LEU 220 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 3h1pB1 LEU 220 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 3h1pB1 LEU 220 HG 0.01 0.11 -0.09 -0.04 1.64 1.63 3h1pB1 LEU 220 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 3h1pB1 LEU 220 HD23 -0.14 -0.02 -0.32 -0.04 0.89 0.37 3h1pB1 PHE 221 H 0.16 0.62 0.32 -0.55 8.34 8.89 3h1pB1 PHE 221 HA -0.06 0.27 1.11 -0.75 4.62 5.19 3h1pB1 PHE 221 HB2 0.13 -0.06 0.20 -0.04 3.15 3.37 3h1pB1 PHE 221 HB3 -0.37 -0.01 0.01 -0.04 3.06 2.65 3h1pB1 PHE 221 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.10 3h1pB1 PHE 221 HE2 -0.39 0.02 -0.12 -0.04 7.38 6.84 3h1pB1 PHE 221 HZ -0.55 0.05 -0.12 -0.04 7.32 6.66 3h1pB1 ALA 222 H -0.15 0.82 0.31 -0.55 8.40 8.83 3h1pB1 ALA 222 HA 0.13 0.12 0.90 -0.75 4.34 4.73 3h1pB1 ALA 222 HB3 0.11 -0.01 0.09 -0.04 1.41 1.56 3h1pB1 TYR 223 H 0.25 0.67 0.23 -0.55 8.29 8.90 3h1pB1 TYR 223 HA -0.09 0.08 0.88 -0.75 4.56 4.68 3h1pB1 TYR 223 HB2 -0.07 0.16 0.21 -0.04 3.06 3.31 3h1pB1 TYR 223 HB3 -0.11 -0.06 0.15 -0.04 2.98 2.91 3h1pB1 TYR 223 HD2 -0.02 0.10 -0.01 -0.04 7.15 7.18 3h1pB1 TYR 223 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.59 3h1pB1 SER 224 H -0.26 0.52 0.39 -0.55 8.46 8.57 3h1pB1 SER 224 HA -1.73 0.04 0.44 -0.75 4.49 2.49 3h1pB1 SER 224 HB2 -0.16 -0.13 0.16 -0.04 3.95 3.78 3h1pB1 SER 224 HB3 -0.37 -0.02 0.23 -0.04 3.93 3.73 3h1pB1 THR 225 H -0.06 0.13 -0.23 -0.55 8.28 7.57 3h1pB1 THR 225 HA -0.03 0.37 0.79 -0.75 4.39 4.76 3h1pB1 THR 225 HB -0.02 -0.12 -0.34 -0.04 4.32 3.80 3h1pB1 THR 225 HG23 -0.00 0.03 -0.31 -0.04 1.22 0.90 3h1pB1 VAL 226 H -0.07 0.16 0.17 -0.55 8.24 7.94 3h1pB1 VAL 226 HA -0.08 0.08 0.46 -0.75 4.13 3.84 3h1pB1 VAL 226 HB -0.05 0.06 0.03 -0.04 2.12 2.12 3h1pB1 VAL 226 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.80 3h1pB1 VAL 226 HG23 -0.34 -0.00 0.06 -0.04 0.95 0.63 3h1pB1 PRO 227 HA -0.12 0.01 0.38 -0.51 4.44 4.20 3h1pB1 PRO 227 HB2 -0.05 0.03 0.02 -0.04 2.28 2.24 3h1pB1 PRO 227 HB3 -0.12 -0.02 0.12 -0.04 2.02 1.97 3h1pB1 PRO 227 HG2 -0.09 0.05 0.08 -0.04 2.03 2.02 3h1pB1 PRO 227 HG3 -0.21 0.03 0.10 -0.04 2.03 1.91 3h1pB1 PRO 227 HD2 -0.05 0.11 0.17 -0.04 3.68 3.87 3h1pB1 PRO 227 HD3 -0.13 0.15 0.21 -0.04 3.65 3.83 3h1pB1 GLY 228 H -0.07 0.41 0.28 -0.55 8.43 8.50 3h1pB1 GLY 228 HA2 -0.12 -0.03 0.48 -0.51 4.01 3.83 3h1pB1 GLY 228 HA3 -0.10 0.06 0.43 -0.51 4.01 3.89 3h1pB1 TYR 229 H 0.18 0.46 -0.60 -0.55 8.29 7.77 3h1pB1 TYR 229 HA -0.12 0.10 0.87 -0.75 4.56 4.65 3h1pB1 TYR 229 HB2 -0.02 0.09 0.03 -0.04 3.06 3.11 3h1pB1 TYR 229 HB3 0.02 0.12 0.06 -0.04 2.98 3.14 3h1pB1 TYR 229 HD2 0.02 0.14 -0.28 -0.04 7.15 6.99 3h1pB1 TYR 229 HE2 0.02 0.04 -0.29 -0.04 6.85 6.58 3h1pB1 TYR 230 H 0.04 0.61 0.14 -0.55 8.29 8.53 3h1pB1 TYR 230 HA -0.13 0.03 0.65 -0.75 4.56 4.36 3h1pB1 TYR 230 HB2 -0.15 0.07 0.09 -0.04 3.06 3.02 3h1pB1 TYR 230 HB3 -0.56 -0.02 -0.01 -0.04 2.98 2.35 3h1pB1 TYR 230 HD2 -0.09 -0.04 0.00 -0.04 7.15 6.98 3h1pB1 TYR 230 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 3h1pB1 SER 231 H -0.14 0.19 0.19 -0.55 8.46 8.16 3h1pB1 SER 231 HA -0.12 0.20 0.67 -0.75 4.49 4.49 3h1pB1 SER 231 HB2 -0.05 0.14 -0.23 -0.04 3.95 3.77 3h1pB1 SER 231 HB3 -0.10 -0.08 -0.28 -0.04 3.93 3.43 3h1pB1 TRP 232 H -0.24 0.15 0.08 -0.55 7.97 7.42 3h1pB1 TRP 232 HA -0.49 0.19 0.52 -0.75 4.62 4.09 3h1pB1 TRP 232 HB2 -1.98 -0.01 0.02 -0.04 3.23 1.22 3h1pB1 TRP 232 HB3 -2.31 0.02 -0.14 -0.04 3.23 0.76 3h1pB1 TRP 232 HD1 -0.28 0.04 -0.21 -0.04 7.22 6.72 3h1pB1 TRP 232 HE1 0.06 0.06 -0.12 -0.04 10.20 10.16 3h1pB1 TRP 232 HE3 -0.29 -0.04 -0.01 -0.04 7.59 7.21 3h1pB1 TRP 232 HZ2 0.15 0.03 -0.04 -0.04 7.44 7.54 3h1pB1 TRP 232 HZ3 -0.10 0.00 0.01 -0.04 7.13 7.01 3h1pB1 TRP 232 HH2 0.10 0.06 0.03 -0.04 7.19 7.35 3h1pB1 ARG 233 H -0.09 0.30 0.16 -0.55 8.46 8.28 3h1pB1 ARG 233 HA -0.08 0.01 0.92 -0.75 4.34 4.42 3h1pB1 ARG 233 HB2 -0.09 -0.01 -0.18 -0.04 1.90 1.58 3h1pB1 ARG 233 HB3 -0.08 0.04 0.04 -0.04 1.80 1.76 3h1pB1 ARG 233 HG2 0.03 0.04 -0.56 -0.04 1.67 1.13 3h1pB1 ARG 233 HG3 0.03 -0.12 -0.39 -0.04 1.67 1.15 3h1pB1 ARG 233 HD2 -0.00 0.40 -0.31 -0.04 3.22 3.27 3h1pB1 ARG 233 HD3 -0.01 -0.12 -0.23 -0.04 3.22 2.82 3h1pB1 SER 234 H 0.25 0.54 0.07 -0.55 8.46 8.78 3h1pB1 SER 234 HA 0.22 0.26 0.97 -0.75 4.49 5.19 3h1pB1 SER 234 HB2 0.42 0.09 0.09 -0.04 3.95 4.51 3h1pB1 SER 234 HB3 0.37 0.25 0.19 -0.04 3.93 4.70 3h1pB1 PRO 235 HA 0.06 0.17 -0.19 -0.51 4.44 3.96 3h1pB1 PRO 235 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 3h1pB1 PRO 235 HB3 0.04 -0.04 -0.00 -0.04 2.02 1.98 3h1pB1 PRO 235 HG2 0.06 0.05 0.09 -0.04 2.03 2.18 3h1pB1 PRO 235 HG3 0.04 0.06 0.06 -0.04 2.03 2.16 3h1pB1 PRO 235 HD2 0.12 0.08 0.23 -0.04 3.68 4.07 3h1pB1 PRO 235 HD3 0.11 0.42 0.27 -0.04 3.65 4.41 3h1pB1 GLY 236 H 0.10 0.05 -0.41 -0.55 8.43 7.62 3h1pB1 GLY 236 HA2 0.06 0.12 0.56 -0.51 4.01 4.23 3h1pB1 GLY 236 HA3 0.07 0.05 0.22 -0.51 4.01 3.83 3h1pB1 ARG 237 H 0.13 0.05 -0.08 -0.55 8.46 8.01 3h1pB1 ARG 237 HA 0.09 0.24 0.96 -0.75 4.34 4.87 3h1pB1 ARG 237 HB2 0.18 -0.06 0.07 -0.04 1.90 2.04 3h1pB1 ARG 237 HB3 0.17 0.04 0.02 -0.04 1.80 1.99 3h1pB1 ARG 237 HG2 0.08 0.07 -0.06 -0.04 1.67 1.71 3h1pB1 ARG 237 HG3 0.09 -0.05 -0.11 -0.04 1.67 1.56 3h1pB1 ARG 237 HD2 0.12 0.01 -0.02 -0.04 3.22 3.29 3h1pB1 ARG 237 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 3h1pB1 GLY 238 H 0.13 0.60 0.11 -0.55 8.43 8.72 3h1pB1 GLY 238 HA2 0.09 0.11 0.35 -0.51 4.01 4.05 3h1pB1 GLY 238 HA3 0.11 0.20 0.85 -0.51 4.01 4.66 3h1pB1 SER 239 H 0.08 0.11 0.08 -0.55 8.46 8.18 3h1pB1 SER 239 HA 0.05 0.08 0.84 -0.75 4.49 4.70 3h1pB1 SER 239 HB2 0.03 0.14 0.14 -0.04 3.95 4.21 3h1pB1 SER 239 HB3 0.04 0.06 0.10 -0.04 3.93 4.09 3h1pB1 TRP 240 H -0.02 0.48 0.24 -0.55 7.97 8.12 3h1pB1 TRP 240 HA -0.36 0.15 0.27 -0.75 4.62 3.92 3h1pB1 TRP 240 HB2 -0.29 -0.03 0.07 -0.04 3.23 2.94 3h1pB1 TRP 240 HB3 -1.59 0.09 -0.04 -0.04 3.23 1.65 3h1pB1 TRP 240 HD1 0.02 0.02 -0.17 -0.04 7.22 7.04 3h1pB1 TRP 240 HE1 0.16 -0.01 -0.17 -0.04 10.20 10.13 3h1pB1 TRP 240 HE3 -0.06 0.05 -0.08 -0.04 7.59 7.45 3h1pB1 TRP 240 HZ2 -0.28 -0.02 -0.23 -0.04 7.44 6.87 3h1pB1 TRP 240 HZ3 -0.08 0.06 -0.25 -0.04 7.13 6.82 3h1pB1 TRP 240 HH2 -0.77 0.05 -0.22 -0.04 7.19 6.20 3h1pB1 PHE 241 H 0.27 0.10 -0.01 -0.55 8.34 8.14 3h1pB1 PHE 241 HA 0.08 0.16 0.37 -0.75 4.62 4.47 3h1pB1 PHE 241 HB2 0.08 0.08 0.16 -0.04 3.15 3.42 3h1pB1 PHE 241 HB3 0.06 -0.12 0.06 -0.04 3.06 3.03 3h1pB1 PHE 241 HD2 0.11 -0.01 -0.09 -0.04 7.28 7.24 3h1pB1 PHE 241 HE2 0.18 -0.01 -0.17 -0.04 7.38 7.33 3h1pB1 PHE 241 HZ 0.22 -0.01 -0.22 -0.04 7.32 7.27 3h1pB1 VAL 242 H 0.16 0.01 -0.39 -0.55 8.24 7.48 3h1pB1 VAL 242 HA -0.19 0.07 0.19 -0.75 4.13 3.45 3h1pB1 VAL 242 HB 0.07 -0.02 0.04 -0.04 2.12 2.16 3h1pB1 VAL 242 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.77 3h1pB1 VAL 242 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 3h1pB1 GLN 243 H 0.10 0.51 -0.22 -0.55 8.47 8.31 3h1pB1 GLN 243 HA 0.06 0.00 0.33 -0.75 4.36 4.00 3h1pB1 GLN 243 HB2 0.23 0.06 0.13 -0.04 2.15 2.53 3h1pB1 GLN 243 HB3 0.21 -0.01 -0.04 -0.04 2.02 2.14 3h1pB1 GLN 243 HG2 0.14 0.05 -0.01 -0.04 2.40 2.54 3h1pB1 GLN 243 HG3 0.19 0.14 -0.17 -0.04 2.39 2.51 3h1pB1 GLN 243 HE21 0.44 -0.09 -0.15 -0.04 6.97 7.13 3h1pB1 GLN 243 HE22 0.37 0.26 -0.45 -0.04 7.69 7.83 3h1pB1 ALA 244 H 0.11 0.68 -0.16 -0.55 8.40 8.48 3h1pB1 ALA 244 HA 0.09 -0.01 0.28 -0.75 4.34 3.95 3h1pB1 ALA 244 HB3 0.15 0.01 0.06 -0.04 1.41 1.59 3h1pB1 LEU 245 H -0.16 0.66 -0.13 -0.55 8.37 8.18 3h1pB1 LEU 245 HA -0.10 -0.03 0.26 -0.75 4.35 3.73 3h1pB1 LEU 245 HB2 -0.56 0.01 0.02 -0.04 1.64 1.07 3h1pB1 LEU 245 HB3 -0.26 0.06 0.11 -0.04 1.64 1.50 3h1pB1 LEU 245 HG -0.16 0.00 -0.26 -0.04 1.64 1.19 3h1pB1 LEU 245 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3h1pB1 LEU 245 HD23 -0.37 -0.02 -0.11 -0.04 0.89 0.35 3h1pB1 CYS 246 H -0.07 0.68 -0.17 -0.55 8.50 8.40 3h1pB1 CYS 246 HA -0.08 -0.01 0.21 -0.75 4.58 3.95 3h1pB1 CYS 246 HB2 -0.02 0.13 0.14 -0.04 2.97 3.17 3h1pB1 CYS 246 HB3 -0.04 -0.02 -0.05 -0.04 2.97 2.82 3h1pB1 SER 247 H -0.02 0.57 -0.02 -0.55 8.46 8.44 3h1pB1 SER 247 HA -0.03 -0.02 0.41 -0.75 4.49 4.10 3h1pB1 SER 247 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 3h1pB1 SER 247 HB3 0.00 0.17 0.18 -0.04 3.93 4.24 3h1pB1 ILE 248 H 0.00 0.67 -0.14 -0.55 8.25 8.23 3h1pB1 ILE 248 HA 0.07 -0.01 0.27 -0.75 4.18 3.75 3h1pB1 ILE 248 HB 0.03 0.08 0.01 -0.04 1.89 1.96 3h1pB1 ILE 248 HG12 0.02 0.29 0.06 -0.04 1.49 1.83 3h1pB1 ILE 248 HG13 0.04 -0.07 -0.18 -0.04 1.21 0.96 3h1pB1 ILE 248 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 3h1pB1 ILE 248 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 3h1pB1 LEU 249 H -0.04 0.59 -0.16 -0.55 8.37 8.21 3h1pB1 LEU 249 HA -0.01 -0.05 0.33 -0.75 4.35 3.86 3h1pB1 LEU 249 HB2 -0.12 0.08 0.12 -0.04 1.64 1.67 3h1pB1 LEU 249 HB3 -0.19 -0.00 -0.05 -0.04 1.64 1.36 3h1pB1 LEU 249 HG -0.09 0.06 -0.05 -0.04 1.64 1.53 3h1pB1 LEU 249 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.27 3h1pB1 LEU 249 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 3h1pB1 GLU 250 H -0.06 0.84 -0.03 -0.55 8.60 8.80 3h1pB1 GLU 250 HA -0.08 0.01 0.50 -0.75 4.29 3.97 3h1pB1 GLU 250 HB2 -0.05 0.23 0.17 -0.04 2.09 2.40 3h1pB1 GLU 250 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.79 3h1pB1 GLU 250 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.19 3h1pB1 GLU 250 HG3 -0.07 0.10 0.02 -0.04 2.34 2.35 3h1pB1 GLU 251 H -0.04 0.38 -0.18 -0.55 8.60 8.22 3h1pB1 GLU 251 HA -0.17 0.12 0.66 -0.75 4.29 4.14 3h1pB1 GLU 251 HB2 -0.29 -0.01 -0.04 -0.04 2.09 1.71 3h1pB1 GLU 251 HB3 -0.22 -0.05 0.09 -0.04 1.99 1.77 3h1pB1 GLU 251 HG2 -0.05 -0.07 -0.02 -0.04 2.34 2.16 3h1pB1 GLU 251 HG3 -0.04 0.23 0.13 -0.04 2.34 2.63 3h1pB1 HIS 252 H 0.02 0.39 -0.12 -0.55 8.41 8.15 3h1pB1 HIS 252 HA 0.02 0.20 1.00 -0.75 4.63 5.09 3h1pB1 HIS 252 HB2 0.01 0.12 -0.02 -0.04 3.26 3.34 3h1pB1 HIS 252 HB3 0.03 -0.16 0.10 -0.04 3.20 3.13 3h1pB1 HIS 252 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 3h1pB1 HIS 252 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 3h1pB1 GLY 253 H 0.01 0.69 0.13 -0.55 8.43 8.72 3h1pB1 GLY 253 HA2 0.10 -0.04 0.36 -0.51 4.01 3.92 3h1pB1 GLY 253 HA3 -0.01 0.17 0.39 -0.51 4.01 4.05 3h1pB1 LYS 254 H 0.06 0.10 -0.46 -0.55 8.42 7.57 3h1pB1 LYS 254 HA 0.11 0.11 0.42 -0.75 4.32 4.21 3h1pB1 LYS 254 HB2 0.02 0.02 -0.00 -0.04 1.87 1.87 3h1pB1 LYS 254 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 3h1pB1 LYS 254 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 3h1pB1 LYS 254 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 3h1pB1 LYS 254 HD2 -0.02 0.16 -0.04 -0.04 1.69 1.76 3h1pB1 LYS 254 HD3 -0.02 -0.08 -0.15 -0.04 1.68 1.39 3h1pB1 LYS 254 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3h1pB1 LYS 254 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3h1pB1 ASP 255 H 0.13 0.34 -0.17 -0.55 8.40 8.15 3h1pB1 ASP 255 HA 0.15 0.21 1.02 -0.75 4.63 5.25 3h1pB1 ASP 255 HB2 0.14 -0.03 0.09 -0.04 2.71 2.88 3h1pB1 ASP 255 HB3 0.11 0.02 -0.18 -0.04 2.70 2.60 3h1pB1 LEU 256 H 0.13 0.44 0.15 -0.55 8.37 8.54 3h1pB1 LEU 256 HA 0.12 0.14 0.97 -0.75 4.35 4.82 3h1pB1 LEU 256 HB2 0.05 0.10 0.03 -0.04 1.64 1.77 3h1pB1 LEU 256 HB3 -0.03 -0.09 0.01 -0.04 1.64 1.50 3h1pB1 LEU 256 HG 0.06 0.00 -0.12 -0.04 1.64 1.55 3h1pB1 LEU 256 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 3h1pB1 LEU 256 HD23 0.01 0.05 0.02 -0.04 0.89 0.94 3h1pB1 GLU 257 H -0.15 0.09 0.14 -0.55 8.60 8.14 3h1pB1 GLU 257 HA -0.99 0.33 0.63 -0.75 4.29 3.51 3h1pB1 GLU 257 HB2 -0.46 0.10 0.11 -0.04 2.09 1.80 3h1pB1 GLU 257 HB3 -0.21 -0.15 0.11 -0.04 1.99 1.69 3h1pB1 GLU 257 HG2 -0.66 0.08 0.01 -0.04 2.34 1.73 3h1pB1 GLU 257 HG3 -0.20 0.06 0.03 -0.04 2.34 2.19 3h1pB1 ILE 258 H -0.34 0.45 0.32 -0.55 8.25 8.14 3h1pB1 ILE 258 HA -0.07 0.15 0.27 -0.75 4.18 3.77 3h1pB1 ILE 258 HB -0.25 0.17 0.13 -0.04 1.89 1.89 3h1pB1 ILE 258 HG12 0.05 0.03 -0.07 -0.04 1.49 1.45 3h1pB1 ILE 258 HG13 0.07 -0.10 -0.18 -0.04 1.21 0.96 3h1pB1 ILE 258 HG23 -0.07 -0.02 0.06 -0.04 0.93 0.86 3h1pB1 ILE 258 HD13 0.30 0.02 -0.03 -0.04 0.88 1.13 3h1pB1 MET 259 H -0.07 0.10 -0.13 -0.55 8.47 7.82 3h1pB1 MET 259 HA 0.02 0.10 0.47 -0.75 4.52 4.35 3h1pB1 MET 259 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.06 3h1pB1 MET 259 HB3 0.01 0.05 -0.05 -0.04 2.03 2.00 3h1pB1 MET 259 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 3h1pB1 MET 259 HG3 0.01 0.07 -0.02 -0.04 2.56 2.58 3h1pB1 MET 259 HE3 0.05 0.01 -0.02 -0.04 2.10 2.10 3h1pB1 GLN 260 H -0.06 0.14 -0.29 -0.55 8.47 7.71 3h1pB1 GLN 260 HA -0.01 0.06 0.51 -0.75 4.36 4.16 3h1pB1 GLN 260 HB2 -0.05 0.14 0.07 -0.04 2.15 2.27 3h1pB1 GLN 260 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 3h1pB1 GLN 260 HG2 -0.02 0.03 0.03 -0.04 2.40 2.39 3h1pB1 GLN 260 HG3 -0.07 -0.12 0.08 -0.04 2.39 2.24 3h1pB1 GLN 260 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 3h1pB1 GLN 260 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 3h1pB1 ILE 261 H -0.01 0.52 -0.23 -0.55 8.25 7.97 3h1pB1 ILE 261 HA 0.02 0.05 0.29 -0.75 4.18 3.79 3h1pB1 ILE 261 HB 0.07 0.13 0.09 -0.04 1.89 2.14 3h1pB1 ILE 261 HG12 0.07 -0.01 -0.19 -0.04 1.49 1.32 3h1pB1 ILE 261 HG13 0.01 -0.07 -0.16 -0.04 1.21 0.95 3h1pB1 ILE 261 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 3h1pB1 ILE 261 HD13 0.09 0.01 -0.18 -0.04 0.88 0.76 3h1pB1 LEU 262 H 0.07 0.51 -0.17 -0.55 8.37 8.23 3h1pB1 LEU 262 HA 0.13 0.03 0.26 -0.75 4.35 4.03 3h1pB1 LEU 262 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 3h1pB1 LEU 262 HB3 0.16 -0.05 -0.02 -0.04 1.64 1.69 3h1pB1 LEU 262 HG 0.16 0.15 0.01 -0.04 1.64 1.92 3h1pB1 LEU 262 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 3h1pB1 LEU 262 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.08 3h1pB1 THR 263 H 0.05 0.64 -0.20 -0.55 8.28 8.23 3h1pB1 THR 263 HA 0.07 0.02 0.56 -0.75 4.39 4.28 3h1pB1 THR 263 HB 0.02 0.08 0.19 -0.04 4.32 4.57 3h1pB1 THR 263 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 3h1pB1 ARG 264 H 0.03 0.60 -0.21 -0.55 8.46 8.33 3h1pB1 ARG 264 HA 0.03 -0.00 0.39 -0.75 4.34 4.01 3h1pB1 ARG 264 HB2 0.02 0.18 0.12 -0.04 1.90 2.17 3h1pB1 ARG 264 HB3 0.02 -0.05 0.02 -0.04 1.80 1.74 3h1pB1 ARG 264 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3h1pB1 ARG 264 HG3 -0.02 0.15 0.08 -0.04 1.67 1.84 3h1pB1 ARG 264 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.03 3h1pB1 ARG 264 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3h1pB1 VAL 265 H 0.08 0.37 -0.30 -0.55 8.24 7.84 3h1pB1 VAL 265 HA 0.09 0.03 0.49 -0.75 4.13 3.99 3h1pB1 VAL 265 HB 0.15 0.09 0.10 -0.04 2.12 2.43 3h1pB1 VAL 265 HG13 0.10 -0.03 -0.13 -0.04 0.97 0.86 3h1pB1 VAL 265 HG23 0.05 0.13 -0.10 -0.04 0.95 0.98 3h1pB1 ASN 266 H 0.13 0.67 -0.11 -0.55 8.53 8.67 3h1pB1 ASN 266 HA 0.16 -0.02 0.53 -0.75 4.76 4.68 3h1pB1 ASN 266 HB2 0.09 0.26 0.30 -0.04 2.88 3.49 3h1pB1 ASN 266 HB3 0.09 -0.04 0.03 -0.04 2.79 2.82 3h1pB1 ASN 266 HD21 0.09 -0.10 -0.06 -0.04 7.03 6.91 3h1pB1 ASN 266 HD22 0.07 -0.01 0.04 -0.04 7.74 7.79 3h1pB1 ASP 267 H 0.08 0.51 -0.13 -0.55 8.40 8.31 3h1pB1 ASP 267 HA 0.07 0.00 0.34 -0.75 4.63 4.29 3h1pB1 ASP 267 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 3h1pB1 ASP 267 HB3 0.05 0.12 0.09 -0.04 2.70 2.92 3h1pB1 ARG 268 H 0.11 0.38 -0.35 -0.55 8.46 8.04 3h1pB1 ARG 268 HA 0.10 0.02 0.29 -0.75 4.34 4.00 3h1pB1 ARG 268 HB2 0.09 0.20 0.18 -0.04 1.90 2.33 3h1pB1 ARG 268 HB3 0.18 -0.03 0.02 -0.04 1.80 1.93 3h1pB1 ARG 268 HG2 -0.02 0.00 0.03 -0.04 1.67 1.63 3h1pB1 ARG 268 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 3h1pB1 ARG 268 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 3h1pB1 ARG 268 HD3 0.11 -0.04 -0.08 -0.04 3.22 3.17 3h1pB1 VAL 269 H 0.22 0.61 -0.00 -0.55 8.24 8.52 3h1pB1 VAL 269 HA 0.40 -0.06 0.33 -0.75 4.13 4.04 3h1pB1 VAL 269 HB 0.24 0.13 0.13 -0.04 2.12 2.58 3h1pB1 VAL 269 HG13 0.31 0.02 -0.18 -0.04 0.97 1.07 3h1pB1 VAL 269 HG23 0.25 -0.01 -0.08 -0.04 0.95 1.06 3h1pB1 ALA 270 H 0.17 0.44 -0.12 -0.55 8.40 8.35 3h1pB1 ALA 270 HA 0.14 0.12 0.93 -0.75 4.34 4.79 3h1pB1 ALA 270 HB3 0.09 -0.03 0.17 -0.04 1.41 1.60 3h1pB1 ARG 271 H 0.10 0.76 0.21 -0.55 8.46 8.97 3h1pB1 ARG 271 HA 0.02 0.09 0.69 -0.75 4.34 4.38 3h1pB1 ARG 271 HB2 0.05 0.06 0.14 -0.04 1.90 2.12 3h1pB1 ARG 271 HB3 0.01 -0.08 0.10 -0.04 1.80 1.80 3h1pB1 ARG 271 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 3h1pB1 ARG 271 HG3 0.04 0.02 0.09 -0.04 1.67 1.77 3h1pB1 ARG 271 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 3h1pB1 ARG 271 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3h1pB1 HIS 272 H 0.15 0.38 -0.22 -0.55 8.41 8.18 3h1pB1 HIS 272 HA -0.25 0.16 0.54 -0.75 4.63 4.33 3h1pB1 HIS 272 HB2 -0.19 -0.07 -0.02 -0.04 3.26 2.95 3h1pB1 HIS 272 HB3 -0.47 0.08 0.01 -0.04 3.20 2.78 3h1pB1 HIS 272 HD2 -0.20 0.01 -0.01 -0.04 6.97 6.72 3h1pB1 HIS 272 HE1 -0.35 -0.05 -0.01 -0.04 7.75 7.30 3h1pB1 PHE 273 H -0.04 0.38 -0.21 -0.55 8.34 7.92 3h1pB1 PHE 273 HA -0.69 0.15 0.99 -0.75 4.62 4.31 3h1pB1 PHE 273 HB2 -1.03 0.14 -0.03 -0.04 3.15 2.19 3h1pB1 PHE 273 HB3 -3.03 -0.11 -0.05 -0.04 3.06 -0.18 3h1pB1 PHE 273 HD2 -0.76 0.09 -0.03 -0.04 7.28 6.53 3h1pB1 PHE 273 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 3h1pB1 PHE 273 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 3h1pB1 GLU 274 H -0.51 0.17 0.10 -0.55 8.60 7.82 3h1pB1 GLU 274 HA -0.16 0.34 0.57 -0.75 4.29 4.29 3h1pB1 GLU 274 HB2 -0.19 0.05 -0.24 -0.04 2.09 1.67 3h1pB1 GLU 274 HB3 -0.19 -0.09 -0.00 -0.04 1.99 1.67 3h1pB1 GLU 274 HG2 -0.16 -0.09 -0.15 -0.04 2.34 1.90 3h1pB1 GLU 274 HG3 -0.09 0.12 -0.04 -0.04 2.34 2.29 3h1pB1 SER 275 H -0.18 0.60 0.11 -0.55 8.46 8.44 3h1pB1 SER 275 HA -0.08 -0.02 0.22 -0.75 4.49 3.86 3h1pB1 SER 275 HB2 -1.04 0.05 0.03 -0.04 3.95 2.95 3h1pB1 SER 275 HB3 -1.82 -0.01 0.04 -0.04 3.93 2.10 3h1pB1 GLN 276 H 0.01 0.17 0.24 -0.55 8.47 8.35 3h1pB1 GLN 276 HA 0.10 0.12 0.91 -0.75 4.36 4.75 3h1pB1 GLN 276 HB2 0.09 -0.06 0.17 -0.04 2.15 2.31 3h1pB1 GLN 276 HB3 0.11 0.00 0.09 -0.04 2.02 2.18 3h1pB1 GLN 276 HG2 -0.05 0.16 -0.25 -0.04 2.40 2.22 3h1pB1 GLN 276 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 3h1pB1 GLN 276 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 3h1pB1 GLN 276 HE22 -0.09 0.10 -0.01 -0.04 7.69 7.65 3h1pB1 SER 277 H 0.63 0.31 0.11 -0.55 8.46 8.97 3h1pB1 SER 277 HA 0.15 0.07 0.70 -0.75 4.49 4.66 3h1pB1 SER 277 HB2 0.25 0.11 -0.38 -0.04 3.95 3.89 3h1pB1 SER 277 HB3 0.32 0.05 -0.53 -0.04 3.93 3.73 3h1pB1 ASP 278 H 0.08 0.09 0.10 -0.55 8.40 8.14 3h1pB1 ASP 278 HA -0.02 0.17 0.72 -0.75 4.63 4.74 3h1pB1 ASP 278 HB2 0.04 -0.04 0.18 -0.04 2.71 2.85 3h1pB1 ASP 278 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 3h1pB1 ASP 279 H 0.11 0.04 0.04 -0.55 8.40 8.04 3h1pB1 ASP 279 HA 0.12 0.14 0.56 -0.75 4.63 4.69 3h1pB1 ASP 279 HB2 0.18 0.04 0.13 -0.04 2.71 3.03 3h1pB1 ASP 279 HB3 0.33 -0.02 0.11 -0.04 2.70 3.07 3h1pB1 PRO 280 HA 0.18 0.14 0.35 -0.51 4.44 4.60 3h1pB1 PRO 280 HB2 0.09 0.05 0.05 -0.04 2.28 2.43 3h1pB1 PRO 280 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 3h1pB1 PRO 280 HG2 0.07 0.00 0.06 -0.04 2.03 2.12 3h1pB1 PRO 280 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3h1pB1 PRO 280 HD2 0.10 -0.00 0.24 -0.04 3.68 3.97 3h1pB1 PRO 280 HD3 0.06 0.25 0.31 -0.04 3.65 4.22 3h1pB1 HIS 281 H 0.19 0.08 -0.17 -0.55 8.41 7.97 3h1pB1 HIS 281 HA -0.03 0.13 0.58 -0.75 4.63 4.56 3h1pB1 HIS 281 HB2 -0.05 -0.01 0.09 -0.04 3.26 3.26 3h1pB1 HIS 281 HB3 -0.10 -0.05 -0.02 -0.04 3.20 2.99 3h1pB1 HIS 281 HD2 -0.10 0.04 0.11 -0.04 6.97 6.98 3h1pB1 HIS 281 HE1 -0.18 0.01 -0.01 -0.04 7.75 7.53 3h1pB1 PHE 282 H 0.27 0.33 -0.52 -0.55 8.34 7.87 3h1pB1 PHE 282 HA 0.10 0.17 0.54 -0.75 4.62 4.68 3h1pB1 PHE 282 HB2 0.14 0.02 -0.01 -0.04 3.15 3.26 3h1pB1 PHE 282 HB3 0.34 -0.04 0.06 -0.04 3.06 3.38 3h1pB1 PHE 282 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.22 3h1pB1 PHE 282 HE2 -0.30 0.00 -0.03 -0.04 7.38 7.01 3h1pB1 PHE 282 HZ -0.06 0.01 -0.02 -0.04 7.32 7.21 3h1pB1 HIS 283 H 0.24 0.32 -0.45 -0.55 8.41 7.97 3h1pB1 HIS 283 HA 0.07 -0.02 0.35 -0.75 4.63 4.28 3h1pB1 HIS 283 HB2 0.10 0.05 -0.10 -0.04 3.26 3.27 3h1pB1 HIS 283 HB3 0.07 0.08 0.11 -0.04 3.20 3.42 3h1pB1 HIS 283 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 3h1pB1 HIS 283 HE1 0.01 -0.06 0.12 -0.04 7.75 7.77 3h1pB1 GLU 284 H -0.45 0.58 0.18 -0.55 8.60 8.36 3h1pB1 GLU 284 HA -0.29 0.13 0.34 -0.75 4.29 3.72 3h1pB1 GLU 284 HB2 -0.14 0.17 -0.29 -0.04 2.09 1.78 3h1pB1 GLU 284 HB3 -0.13 -0.00 0.19 -0.04 1.99 2.01 3h1pB1 GLU 284 HG2 -0.31 0.02 0.03 -0.04 2.34 2.04 3h1pB1 GLU 284 HG3 -1.21 -0.09 -0.06 -0.04 2.34 0.95 3h1pB1 LYS 285 H -0.12 0.01 -0.34 -0.55 8.42 7.42 3h1pB1 LYS 285 HA 0.06 0.23 0.58 -0.75 4.32 4.45 3h1pB1 LYS 285 HB2 0.00 -0.12 -0.01 -0.04 1.87 1.70 3h1pB1 LYS 285 HB3 0.34 0.02 0.09 -0.04 1.79 2.20 3h1pB1 LYS 285 HG2 0.26 0.01 -0.37 -0.04 1.46 1.31 3h1pB1 LYS 285 HG3 0.31 -0.10 -0.09 -0.04 1.46 1.53 3h1pB1 LYS 285 HD2 0.12 -0.03 -0.22 -0.04 1.69 1.52 3h1pB1 LYS 285 HD3 0.05 -0.03 -0.56 -0.04 1.68 1.10 3h1pB1 LYS 285 HE2 0.08 0.15 -0.10 -0.04 2.99 3.08 3h1pB1 LYS 285 HE3 0.08 0.02 -0.23 -0.04 2.99 2.82 3h1pB1 LYS 286 H 0.16 0.74 0.32 -0.55 8.42 9.10 3h1pB1 LYS 286 HA 0.20 0.24 0.95 -0.75 4.32 4.95 3h1pB1 LYS 286 HB2 0.10 -0.13 -0.05 -0.04 1.87 1.75 3h1pB1 LYS 286 HB3 0.12 0.04 0.21 -0.04 1.79 2.11 3h1pB1 LYS 286 HG2 0.04 0.06 -0.37 -0.04 1.46 1.14 3h1pB1 LYS 286 HG3 0.04 -0.12 -0.05 -0.04 1.46 1.28 3h1pB1 LYS 286 HD2 0.00 0.12 0.21 -0.04 1.69 1.98 3h1pB1 LYS 286 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 3h1pB1 LYS 286 HE2 0.03 -0.17 0.07 -0.04 2.99 2.87 3h1pB1 LYS 286 HE3 0.07 -0.06 0.47 -0.04 2.99 3.43 3h1pB1 GLN 287 H 0.27 0.44 0.23 -0.55 8.47 8.86 3h1pB1 GLN 287 HA 0.21 0.09 0.86 -0.75 4.36 4.77 3h1pB1 GLN 287 HB2 0.50 -0.04 -0.26 -0.04 2.15 2.31 3h1pB1 GLN 287 HB3 0.51 0.04 -0.06 -0.04 2.02 2.47 3h1pB1 GLN 287 HG2 0.17 0.11 -0.15 -0.04 2.40 2.48 3h1pB1 GLN 287 HG3 0.18 0.05 0.10 -0.04 2.39 2.68 3h1pB1 GLN 287 HE21 0.06 -0.27 0.05 -0.04 6.97 6.78 3h1pB1 GLN 287 HE22 0.11 0.40 0.03 -0.04 7.69 8.19 3h1pB1 ILE 288 H 0.04 0.21 0.19 -0.55 8.25 8.14 3h1pB1 ILE 288 HA 0.11 0.19 0.66 -0.75 4.18 4.39 3h1pB1 ILE 288 HB 0.03 0.02 0.00 -0.04 1.89 1.91 3h1pB1 ILE 288 HG12 0.01 -0.08 0.02 -0.04 1.49 1.40 3h1pB1 ILE 288 HG13 0.03 0.31 -0.04 -0.04 1.21 1.46 3h1pB1 ILE 288 HG23 -0.08 -0.03 0.03 -0.04 0.93 0.81 3h1pB1 ILE 288 HD13 0.07 -0.01 0.11 -0.04 0.88 1.01 3h1pB1 PRO 289 HA -0.04 0.12 0.02 -0.51 4.44 4.03 3h1pB1 PRO 289 HB2 0.15 -0.04 -0.13 -0.04 2.28 2.22 3h1pB1 PRO 289 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 3h1pB1 PRO 289 HG2 0.26 0.01 -0.11 -0.04 2.03 2.15 3h1pB1 PRO 289 HG3 0.27 0.00 0.00 -0.04 2.03 2.26 3h1pB1 PRO 289 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 3h1pB1 PRO 289 HD3 0.15 0.16 0.18 -0.04 3.65 4.10 3h1pB1 CYS 290 H 0.02 0.55 0.01 -0.55 8.50 8.54 3h1pB1 CYS 290 HA 0.05 0.13 0.78 -0.75 4.58 4.79 3h1pB1 CYS 290 HB2 -0.02 0.02 -0.51 -0.04 2.97 2.42 3h1pB1 CYS 290 HB3 0.01 0.11 -0.07 -0.04 2.97 2.98 3h1pB1 VAL 291 H 0.09 0.21 0.15 -0.55 8.24 8.14 3h1pB1 VAL 291 HA 0.15 0.18 0.91 -0.75 4.13 4.62 3h1pB1 VAL 291 HB 0.09 0.00 0.11 -0.04 2.12 2.28 3h1pB1 VAL 291 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.75 3h1pB1 VAL 291 HG23 0.13 -0.00 -0.10 -0.04 0.95 0.93 3h1pB1 VAL 292 H 0.21 0.84 0.39 -0.55 8.24 9.13 3h1pB1 VAL 292 HA 0.13 0.17 0.94 -0.75 4.13 4.61 3h1pB1 VAL 292 HB 0.42 -0.08 0.21 -0.04 2.12 2.63 3h1pB1 VAL 292 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 3h1pB1 VAL 292 HG23 0.17 0.03 -0.14 -0.04 0.95 0.97 3h1pB1 SER 293 H 0.10 0.26 0.13 -0.55 8.46 8.39 3h1pB1 SER 293 HA 0.09 0.24 1.31 -0.75 4.49 5.37 3h1pB1 SER 293 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 3h1pB1 SER 293 HB3 0.06 0.03 0.19 -0.04 3.93 4.18 3h1pB1 MET 294 H 0.12 0.71 0.28 -0.55 8.47 9.03 3h1pB1 MET 294 HA 0.11 0.17 0.70 -0.75 4.52 4.75 3h1pB1 MET 294 HB2 0.20 0.07 0.18 -0.04 2.15 2.55 3h1pB1 MET 294 HB3 0.17 -0.13 0.27 -0.04 2.03 2.30 3h1pB1 MET 294 HG2 0.13 0.09 0.00 -0.04 2.63 2.81 3h1pB1 MET 294 HG3 0.11 -0.01 0.06 -0.04 2.56 2.68 3h1pB1 MET 294 HE3 0.32 0.04 -0.20 -0.04 2.10 2.21 3h1pB1 LEU 295 H 0.10 -0.01 -0.05 -0.55 8.37 7.86 3h1pB1 LEU 295 HA 0.19 0.05 0.42 -0.75 4.35 4.26 3h1pB1 LEU 295 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 3h1pB1 LEU 295 HB3 0.28 0.04 0.10 -0.04 1.64 2.03 3h1pB1 LEU 295 HG 0.07 -0.06 -0.02 -0.04 1.64 1.59 3h1pB1 LEU 295 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 3h1pB1 LEU 295 HD23 0.03 0.01 -0.36 -0.04 0.89 0.53 3h1pB1 THR 296 H 0.19 0.15 0.19 -0.55 8.28 8.26 3h1pB1 THR 296 HA 0.04 0.19 0.78 -0.75 4.39 4.65 3h1pB1 THR 296 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 3h1pB1 THR 296 HG23 0.11 0.01 -0.01 -0.04 1.22 1.29 3h1pB1 LYS 297 H -0.16 0.14 0.03 -0.55 8.42 7.88 3h1pB1 LYS 297 HA -0.13 0.15 0.67 -0.75 4.32 4.25 3h1pB1 LYS 297 HB2 -1.76 -0.02 -0.15 -0.04 1.87 -0.10 3h1pB1 LYS 297 HB3 -0.40 0.01 -0.22 -0.04 1.79 1.14 3h1pB1 LYS 297 HG2 -0.40 -0.05 -0.46 -0.04 1.46 0.51 3h1pB1 LYS 297 HG3 -0.45 0.08 -0.28 -0.04 1.46 0.77 3h1pB1 LYS 297 HD2 -0.13 -0.21 -0.43 -0.04 1.69 0.88 3h1pB1 LYS 297 HD3 -0.10 0.17 0.08 -0.04 1.68 1.80 3h1pB1 LYS 297 HE2 -0.13 -0.00 -0.06 -0.04 2.99 2.76 3h1pB1 LYS 297 HE3 -0.12 -0.09 -0.01 -0.04 2.99 2.73 3h1pB1 GLU 298 H -0.01 0.66 0.34 -0.55 8.60 9.04 3h1pB1 GLU 298 HA -0.01 -0.00 0.64 -0.75 4.29 4.16 3h1pB1 GLU 298 HB2 0.14 -0.00 0.00 -0.04 2.09 2.19 3h1pB1 GLU 298 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3h1pB1 GLU 298 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3h1pB1 GLU 298 HG3 0.06 0.11 0.06 -0.04 2.34 2.52 3h1pB1 LEU 299 H -0.13 0.03 0.20 -0.55 8.37 7.92 3h1pB1 LEU 299 HA 0.12 0.26 0.97 -0.75 4.35 4.93 3h1pB1 LEU 299 HB2 0.12 0.08 -0.06 -0.04 1.64 1.74 3h1pB1 LEU 299 HB3 -0.14 -0.22 0.21 -0.04 1.64 1.44 3h1pB1 LEU 299 HG -0.62 -0.06 -0.21 -0.04 1.64 0.70 3h1pB1 LEU 299 HD13 -0.15 0.09 -0.10 -0.04 0.93 0.72 3h1pB1 LEU 299 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 3h1pB1 TYR 300 H 0.12 0.29 0.11 -0.55 8.29 8.26 3h1pB1 TYR 300 HA -0.29 0.20 0.80 -0.75 4.56 4.52 3h1pB1 TYR 300 HB2 -0.23 0.06 0.04 -0.04 3.06 2.89 3h1pB1 TYR 300 HB3 -0.58 0.06 -0.02 -0.04 2.98 2.40 3h1pB1 TYR 300 HD2 -0.16 0.04 -0.28 -0.04 7.15 6.71 3h1pB1 TYR 300 HE2 0.01 0.04 -0.19 -0.04 6.85 6.67 3h1pB1 PHE 301 H -0.01 0.26 0.12 -0.55 8.34 8.15 3h1pB1 PHE 301 HA -0.01 0.16 0.63 -0.75 4.62 4.64 3h1pB1 PHE 301 HB2 -0.03 0.17 0.09 -0.04 3.15 3.33 3h1pB1 PHE 301 HB3 -0.08 0.07 0.08 -0.04 3.06 3.09 3h1pB1 PHE 301 HD2 -0.05 0.18 0.02 -0.04 7.28 7.38 3h1pB1 PHE 301 HE2 0.15 -0.02 -0.09 -0.04 7.38 7.38 3h1pB1 PHE 301 HZ 0.20 -0.07 -0.09 -0.04 7.32 7.32 3h1pB1 SER 302 H 0.05 0.05 -0.05 -0.55 8.46 7.96 3h1pB1 SER 302 HA 0.09 0.19 0.90 -0.75 4.49 4.91 3h1pB1 SER 302 HB2 0.07 0.16 0.20 -0.04 3.95 4.34 3h1pB1 SER 302 HB3 0.25 -0.15 -0.05 -0.04 3.93 3.94 3h1pB1 GLN 303 H 0.09 0.22 0.12 -0.55 8.47 8.35 3h1pB1 GLN 303 HA 0.14 0.07 0.54 -0.75 4.36 4.36 3h1pB1 GLN 303 HB2 0.05 -0.06 0.00 -0.04 2.15 2.11 3h1pB1 GLN 303 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 3h1pB1 GLN 303 HG2 0.09 0.08 0.04 -0.04 2.40 2.56 3h1pB1 GLN 303 HG3 0.06 0.02 0.10 -0.04 2.39 2.53 3h1pB1 GLN 303 HE21 0.03 -0.04 0.07 -0.04 6.97 6.99 3h1pB1 GLN 303 HE22 0.04 0.03 0.08 -0.04 7.69 7.80 3h1pB1 HIS 304 H 0.10 0.08 -0.19 -0.55 8.41 7.85 3h1pB1 HIS 304 HA -0.00 0.03 0.08 -0.75 4.63 3.98 3h1pB1 HIS 304 HB2 0.01 0.07 -0.01 -0.04 3.26 3.29 3h1pB1 HIS 304 HB3 0.03 -0.05 -0.26 -0.04 3.20 2.87 3h1pB1 HIS 304 HD2 -0.10 0.01 0.01 -0.04 6.97 6.84 3h1pB1 HIS 304 HE1 -0.44 -0.08 -0.06 -0.04 7.75 7.13