============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 34.504 41.840 11.754 -99.200 -91.000 PHE 23 1.000 24.065 36.328 17.447 -99.200 -91.000 PHE 28 1.000 11.731 27.555 17.070 -99.200 -91.000 HIS 29 0.900 8.028 33.690 18.784 -99.200 -91.000 TYR 31 0.840 4.821 24.117 13.599 -99.200 -91.000 PHE 40 1.000 21.049 45.785 6.922 -99.200 -91.000 PHE 51 1.000 29.190 38.157 14.025 -99.200 -91.000 TRP 54 1.040 23.254 41.623 4.557 -99.200 -91.000 TRP6 54 1.020 23.163 42.432 2.335 -99.200 -91.000 TYR 62 0.840 15.148 33.396 -7.644 -99.200 -91.000 HIS 63 0.900 22.293 28.669 -6.439 -99.200 -91.000 TYR 69 0.840 21.442 38.127 -0.611 -99.200 -91.000 TYR 70 0.840 28.020 34.536 -1.694 -99.200 -91.000 TYR 80 0.840 24.279 19.714 8.308 -99.200 -91.000 PHE 88 1.000 27.048 16.800 5.248 -99.200 -91.000 TRP 94 1.040 24.027 27.812 -1.220 -99.200 -91.000 TRP6 94 1.020 22.094 26.454 -0.901 -99.200 -91.000 TYR 125 0.840 29.065 16.597 16.109 -99.200 -91.000 TYR 131 0.840 31.887 19.541 3.645 -99.200 -91.000 PHE 139 1.000 29.574 20.016 12.517 -99.200 -91.000 PHE 154 1.000 25.153 34.035 14.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2heiA1 ILE 18 HA -0.05 0.23 0.33 -0.75 4.18 3.94 2heiA1 ILE 18 HB -0.06 -0.09 0.03 -0.04 1.89 1.73 2heiA1 ILE 18 HG12 -0.03 0.05 0.03 -0.04 1.49 1.50 2heiA1 ILE 18 HG13 -0.03 -0.04 0.03 -0.04 1.21 1.13 2heiA1 ILE 18 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.52 2heiA1 ILE 18 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.74 2heiA1 CYS 19 H -0.08 0.49 0.29 -0.55 8.50 8.65 2heiA1 CYS 19 HA -0.26 0.08 0.89 -0.75 4.58 4.54 2heiA1 CYS 19 HB2 -0.05 -0.01 0.16 -0.04 2.97 3.03 2heiA1 CYS 19 HB3 -0.56 0.01 0.04 -0.04 2.97 2.43 2heiA1 GLN 20 H -0.49 0.21 0.19 -0.55 8.47 7.83 2heiA1 GLN 20 HA -0.32 0.30 1.08 -0.75 4.36 4.66 2heiA1 GLN 20 HB2 -0.15 -0.00 -0.10 -0.04 2.15 1.86 2heiA1 GLN 20 HB3 -0.19 -0.03 0.09 -0.04 2.02 1.86 2heiA1 GLN 20 HG2 -0.07 0.11 -0.09 -0.04 2.40 2.31 2heiA1 GLN 20 HG3 -0.05 -0.07 -0.11 -0.04 2.39 2.11 2heiA1 GLN 20 HE21 -0.03 -0.04 -0.24 -0.04 6.97 6.62 2heiA1 GLN 20 HE22 0.01 0.08 -0.22 -0.04 7.69 7.52 2heiA1 PHE 21 H -0.06 0.67 0.41 -0.55 8.34 8.80 2heiA1 PHE 21 HA -0.01 0.18 0.96 -0.75 4.62 4.99 2heiA1 PHE 21 HB2 0.07 -0.03 -0.04 -0.04 3.15 3.10 2heiA1 PHE 21 HB3 0.06 -0.02 0.10 -0.04 3.06 3.15 2heiA1 PHE 21 HD2 -0.14 -0.02 -0.07 -0.04 7.28 7.02 2heiA1 PHE 21 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 2heiA1 PHE 21 HZ -0.03 0.32 0.01 -0.04 7.32 7.58 2heiA1 LYS 22 H 0.15 0.21 0.31 -0.55 8.42 8.54 2heiA1 LYS 22 HA 0.10 0.25 1.09 -0.75 4.32 5.00 2heiA1 LYS 22 HB2 -0.12 -0.03 0.11 -0.04 1.87 1.79 2heiA1 LYS 22 HB3 -0.10 0.26 0.33 -0.04 1.79 2.24 2heiA1 LYS 22 HG2 -0.34 -0.10 -0.26 -0.04 1.46 0.73 2heiA1 LYS 22 HG3 -0.53 0.01 0.03 -0.04 1.46 0.93 2heiA1 LYS 22 HD2 -0.78 -0.10 -0.06 -0.04 1.69 0.71 2heiA1 LYS 22 HD3 -0.47 0.09 -0.37 -0.04 1.68 0.89 2heiA1 LYS 22 HE2 -0.81 0.07 -0.07 -0.04 2.99 2.14 2heiA1 LYS 22 HE3 -3.04 -0.17 -0.04 -0.04 2.99 -0.30 2heiA1 LEU 23 H 0.14 0.71 0.41 -0.55 8.37 9.09 2heiA1 LEU 23 HA 0.05 0.34 0.93 -0.75 4.35 4.92 2heiA1 LEU 23 HB2 0.22 0.02 -0.24 -0.04 1.64 1.60 2heiA1 LEU 23 HB3 0.18 -0.06 -0.04 -0.04 1.64 1.68 2heiA1 LEU 23 HG -0.05 0.04 -0.34 -0.04 1.64 1.25 2heiA1 LEU 23 HD13 -0.41 0.00 -0.20 -0.04 0.93 0.28 2heiA1 LEU 23 HD23 0.04 -0.03 -0.42 -0.04 0.89 0.44 2heiA1 VAL 24 H 0.03 0.54 0.38 -0.55 8.24 8.64 2heiA1 VAL 24 HA 0.24 0.21 1.13 -0.75 4.13 4.95 2heiA1 VAL 24 HB 0.12 -0.04 0.07 -0.04 2.12 2.24 2heiA1 VAL 24 HG13 0.33 -0.02 -0.20 -0.04 0.97 1.03 2heiA1 VAL 24 HG23 0.07 0.04 -0.12 -0.04 0.95 0.90 2heiA1 LEU 25 H 0.17 0.71 0.37 -0.55 8.37 9.07 2heiA1 LEU 25 HA -0.02 0.27 1.10 -0.75 4.35 4.95 2heiA1 LEU 25 HB2 0.09 -0.01 0.19 -0.04 1.64 1.87 2heiA1 LEU 25 HB3 -0.01 -0.15 0.00 -0.04 1.64 1.45 2heiA1 LEU 25 HG -0.02 0.09 0.04 -0.04 1.64 1.70 2heiA1 LEU 25 HD13 0.15 -0.00 -0.22 -0.04 0.93 0.82 2heiA1 LEU 25 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 2heiA1 LEU 26 H -0.13 0.82 0.46 -0.55 8.37 8.97 2heiA1 LEU 26 HA -0.44 0.11 0.84 -0.75 4.35 4.11 2heiA1 LEU 26 HB2 -0.26 0.00 0.03 -0.04 1.64 1.38 2heiA1 LEU 26 HB3 -1.10 -0.06 0.08 -0.04 1.64 0.51 2heiA1 LEU 26 HG -0.04 0.00 -0.41 -0.04 1.64 1.15 2heiA1 LEU 26 HD13 0.12 0.02 -0.14 -0.04 0.93 0.90 2heiA1 LEU 26 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 2heiA1 GLY 27 H -1.55 0.19 0.13 -0.55 8.43 6.65 2heiA1 GLY 27 HA2 -0.48 0.05 0.37 -0.51 4.01 3.44 2heiA1 GLY 27 HA3 -0.24 0.24 0.89 -0.51 4.01 4.39 2heiA1 GLU 28 H 0.20 0.19 0.16 -0.55 8.60 8.60 2heiA1 GLU 28 HA 0.32 0.04 0.36 -0.75 4.29 4.26 2heiA1 GLU 28 HB2 0.31 0.02 0.16 -0.04 2.09 2.55 2heiA1 GLU 28 HB3 0.16 -0.04 0.01 -0.04 1.99 2.07 2heiA1 GLU 28 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.41 2heiA1 GLU 28 HG3 0.13 0.09 0.03 -0.04 2.34 2.55 2heiA1 SER 29 H 0.11 0.13 0.18 -0.55 8.46 8.34 2heiA1 SER 29 HA 0.02 -0.06 0.55 -0.75 4.49 4.24 2heiA1 SER 29 HB2 0.05 -0.02 0.20 -0.04 3.95 4.14 2heiA1 SER 29 HB3 0.06 0.07 0.14 -0.04 3.93 4.15 2heiA1 ALA 30 H 0.03 0.02 0.23 -0.55 8.40 8.13 2heiA1 ALA 30 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 2heiA1 ALA 30 HB3 0.05 0.09 0.10 -0.04 1.41 1.61 2heiA1 VAL 31 H 0.03 0.40 -0.19 -0.55 8.24 7.93 2heiA1 VAL 31 HA 0.04 0.14 0.49 -0.75 4.13 4.05 2heiA1 VAL 31 HB 0.02 -0.01 -0.39 -0.04 2.12 1.71 2heiA1 VAL 31 HG13 0.10 0.04 -0.10 -0.04 0.97 0.97 2heiA1 VAL 31 HG23 -0.01 0.09 -0.21 -0.04 0.95 0.78 2heiA1 GLY 32 H 0.02 -0.09 -0.15 -0.55 8.43 7.66 2heiA1 GLY 32 HA2 0.05 0.01 0.16 -0.51 4.01 3.72 2heiA1 GLY 32 HA3 0.03 0.23 0.77 -0.51 4.01 4.53 2heiA1 LYS 33 H 0.00 0.05 0.01 -0.55 8.42 7.93 2heiA1 LYS 33 HA 0.01 0.18 0.31 -0.75 4.32 4.07 2heiA1 LYS 33 HB2 -0.00 -0.14 0.06 -0.04 1.87 1.75 2heiA1 LYS 33 HB3 0.01 0.09 -0.07 -0.04 1.79 1.77 2heiA1 LYS 33 HG2 -0.07 0.16 -0.16 -0.04 1.46 1.35 2heiA1 LYS 33 HG3 -0.06 -0.11 -0.11 -0.04 1.46 1.14 2heiA1 LYS 33 HD2 -0.11 0.07 -0.32 -0.04 1.69 1.29 2heiA1 LYS 33 HD3 -0.24 0.07 -0.61 -0.04 1.68 0.85 2heiA1 LYS 33 HE2 -0.05 -0.18 -0.08 -0.04 2.99 2.65 2heiA1 LYS 33 HE3 -0.14 0.09 -0.24 -0.04 2.99 2.66 2heiA1 SER 34 H 0.03 0.02 -0.15 -0.55 8.46 7.81 2heiA1 SER 34 HA 0.06 0.13 0.25 -0.75 4.49 4.18 2heiA1 SER 34 HB2 0.03 -0.04 -0.03 -0.04 3.95 3.87 2heiA1 SER 34 HB3 0.03 0.27 -0.26 -0.04 3.93 3.93 2heiA1 SER 35 H 0.07 -0.05 -0.30 -0.55 8.46 7.62 2heiA1 SER 35 HA 0.10 0.14 0.33 -0.75 4.49 4.30 2heiA1 SER 35 HB2 0.15 0.01 0.02 -0.04 3.95 4.09 2heiA1 SER 35 HB3 0.35 0.02 -0.04 -0.04 3.93 4.22 2heiA1 LEU 36 H 0.09 0.50 -0.32 -0.55 8.37 8.09 2heiA1 LEU 36 HA 0.11 -0.02 0.39 -0.75 4.35 4.07 2heiA1 LEU 36 HB2 0.08 0.12 0.08 -0.04 1.64 1.87 2heiA1 LEU 36 HB3 0.13 0.04 -0.11 -0.04 1.64 1.66 2heiA1 LEU 36 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 2heiA1 LEU 36 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 2heiA1 LEU 36 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.68 2heiA1 VAL 37 H 0.13 0.43 -0.14 -0.55 8.24 8.10 2heiA1 VAL 37 HA 0.20 0.07 0.39 -0.75 4.13 4.03 2heiA1 VAL 37 HB 0.11 0.03 0.11 -0.04 2.12 2.33 2heiA1 VAL 37 HG13 0.14 0.01 -0.12 -0.04 0.97 0.96 2heiA1 VAL 37 HG23 0.17 0.05 -0.05 -0.04 0.95 1.08 2heiA1 LEU 38 H 0.09 0.57 -0.07 -0.55 8.37 8.41 2heiA1 LEU 38 HA 0.05 0.02 0.35 -0.75 4.35 4.02 2heiA1 LEU 38 HB2 0.07 -0.00 0.12 -0.04 1.64 1.79 2heiA1 LEU 38 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2heiA1 LEU 38 HG 0.05 0.03 0.05 -0.04 1.64 1.74 2heiA1 LEU 38 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2heiA1 LEU 38 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 2heiA1 ARG 39 H 0.12 0.48 -0.21 -0.55 8.46 8.29 2heiA1 ARG 39 HA 0.07 0.11 0.38 -0.75 4.34 4.15 2heiA1 ARG 39 HB2 0.12 0.04 0.07 -0.04 1.90 2.09 2heiA1 ARG 39 HB3 0.12 -0.01 0.13 -0.04 1.80 2.00 2heiA1 ARG 39 HG2 0.05 -0.17 -0.02 -0.04 1.67 1.49 2heiA1 ARG 39 HG3 0.10 -0.01 -0.30 -0.04 1.67 1.41 2heiA1 ARG 39 HD2 0.03 0.02 -0.13 -0.04 3.22 3.10 2heiA1 ARG 39 HD3 0.05 -0.02 -0.45 -0.04 3.22 2.76 2heiA1 PHE 40 H 0.19 0.47 -0.19 -0.55 8.34 8.27 2heiA1 PHE 40 HA -0.07 0.01 0.45 -0.75 4.62 4.25 2heiA1 PHE 40 HB2 -0.19 -0.08 0.01 -0.04 3.15 2.85 2heiA1 PHE 40 HB3 -0.33 0.07 0.11 -0.04 3.06 2.87 2heiA1 PHE 40 HD2 -0.46 -0.06 -0.08 -0.04 7.28 6.64 2heiA1 PHE 40 HE2 -0.12 0.01 -0.09 -0.04 7.38 7.14 2heiA1 PHE 40 HZ 0.10 0.06 -0.31 -0.04 7.32 7.13 2heiA1 VAL 41 H -0.01 0.54 -0.08 -0.55 8.24 8.15 2heiA1 VAL 41 HA -0.36 0.08 0.33 -0.75 4.13 3.43 2heiA1 VAL 41 HB -0.01 -0.02 0.08 -0.04 2.12 2.12 2heiA1 VAL 41 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 2heiA1 VAL 41 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 2heiA1 LYS 42 H -0.02 0.45 0.08 -0.55 8.42 8.38 2heiA1 LYS 42 HA -0.04 0.17 0.74 -0.75 4.32 4.44 2heiA1 LYS 42 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 2heiA1 LYS 42 HB3 0.02 -0.04 0.09 -0.04 1.79 1.81 2heiA1 LYS 42 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 2heiA1 LYS 42 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 2heiA1 LYS 42 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2heiA1 LYS 42 HD3 -0.02 0.10 -0.15 -0.04 1.68 1.57 2heiA1 LYS 42 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2heiA1 LYS 42 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2heiA1 GLY 43 H -0.01 0.30 -0.11 -0.55 8.43 8.06 2heiA1 GLY 43 HA2 -0.00 0.13 0.35 -0.51 4.01 3.98 2heiA1 GLY 43 HA3 -0.01 0.07 0.45 -0.51 4.01 4.00 2heiA1 GLN 44 H 0.02 0.12 -0.23 -0.55 8.47 7.84 2heiA1 GLN 44 HA -0.01 0.22 0.85 -0.75 4.36 4.67 2heiA1 GLN 44 HB2 0.01 -0.04 -0.18 -0.04 2.15 1.90 2heiA1 GLN 44 HB3 -0.20 -0.05 -0.04 -0.04 2.02 1.68 2heiA1 GLN 44 HG2 -0.01 0.07 -0.26 -0.04 2.40 2.16 2heiA1 GLN 44 HG3 0.02 0.21 -0.20 -0.04 2.39 2.37 2heiA1 GLN 44 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 2heiA1 GLN 44 HE22 0.03 0.08 -0.02 -0.04 7.69 7.73 2heiA1 PHE 45 H -0.13 0.30 0.13 -0.55 8.34 8.09 2heiA1 PHE 45 HA -0.11 0.05 0.64 -0.75 4.62 4.44 2heiA1 PHE 45 HB2 -0.07 0.18 -0.15 -0.04 3.15 3.07 2heiA1 PHE 45 HB3 -0.11 0.08 0.06 -0.04 3.06 3.05 2heiA1 PHE 45 HD2 -0.07 0.07 -0.19 -0.04 7.28 7.05 2heiA1 PHE 45 HE2 -0.09 -0.05 -0.10 -0.04 7.38 7.10 2heiA1 PHE 45 HZ -0.13 -0.04 -0.07 -0.04 7.32 7.04 2heiA1 HIS 46 H -0.47 0.19 0.04 -0.55 8.41 7.62 2heiA1 HIS 46 HA -0.21 0.16 0.71 -0.75 4.63 4.53 2heiA1 HIS 46 HB2 -0.18 -0.05 0.08 -0.04 3.26 3.08 2heiA1 HIS 46 HB3 -0.12 0.07 0.03 -0.04 3.20 3.14 2heiA1 HIS 46 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2heiA1 HIS 46 HE1 -0.02 0.04 -0.15 -0.04 7.75 7.59 2heiA1 GLU 47 H -0.21 0.18 0.06 -0.55 8.60 8.09 2heiA1 GLU 47 HA -0.67 -0.02 0.31 -0.75 4.29 3.16 2heiA1 GLU 47 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2heiA1 GLU 47 HB3 -0.36 0.07 0.04 -0.04 1.99 1.70 2heiA1 GLU 47 HG2 -2.11 0.06 -0.02 -0.04 2.34 0.23 2heiA1 GLU 47 HG3 -0.40 -0.11 0.09 -0.04 2.34 1.89 2heiA1 TYR 48 H -0.35 0.06 0.16 -0.55 8.29 7.61 2heiA1 TYR 48 HA -0.01 -0.01 0.32 -0.75 4.56 4.10 2heiA1 TYR 48 HB2 -0.01 0.18 0.00 -0.04 3.06 3.19 2heiA1 TYR 48 HB3 -0.00 -0.00 0.13 -0.04 2.98 3.06 2heiA1 TYR 48 HD2 0.02 0.07 -0.11 -0.04 7.15 7.09 2heiA1 TYR 48 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2heiA1 GLN 49 H -0.09 0.13 -0.40 -0.55 8.47 7.55 2heiA1 GLN 49 HA -0.00 0.10 0.56 -0.75 4.36 4.25 2heiA1 GLN 49 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.06 2heiA1 GLN 49 HB3 -0.03 0.09 0.01 -0.04 2.02 2.04 2heiA1 GLN 49 HG2 -0.05 -0.00 0.01 -0.04 2.40 2.31 2heiA1 GLN 49 HG3 -0.04 0.05 -0.08 -0.04 2.39 2.27 2heiA1 GLN 49 HE21 -0.18 0.02 -0.04 -0.04 6.97 6.74 2heiA1 GLN 49 HE22 -0.22 0.01 -0.03 -0.04 7.69 7.41 2heiA1 GLU 50 H -0.01 0.13 0.11 -0.55 8.60 8.28 2heiA1 GLU 50 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2heiA1 GLU 50 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 2heiA1 GLU 50 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 2heiA1 GLU 50 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.21 2heiA1 GLU 50 HG3 0.01 -0.05 -0.47 -0.04 2.34 1.79 2heiA1 SER 51 H 0.02 0.13 0.11 -0.55 8.46 8.17 2heiA1 SER 51 HA 0.02 0.06 0.46 -0.75 4.49 4.27 2heiA1 SER 51 HB2 0.03 0.04 0.22 -0.04 3.95 4.20 2heiA1 SER 51 HB3 0.03 -0.17 0.13 -0.04 3.93 3.88 2heiA1 THR 52 H 0.01 0.65 0.26 -0.55 8.28 8.66 2heiA1 THR 52 HA 0.02 0.06 0.62 -0.75 4.39 4.34 2heiA1 THR 52 HB 0.01 0.13 -0.33 -0.04 4.32 4.09 2heiA1 THR 52 HG23 -0.00 0.02 -0.31 -0.04 1.22 0.89 2heiA1 ILE 53 H 0.02 0.19 0.13 -0.55 8.25 8.04 2heiA1 ILE 53 HA 0.02 0.22 0.88 -0.75 4.18 4.55 2heiA1 ILE 53 HB 0.03 0.09 0.08 -0.04 1.89 2.04 2heiA1 ILE 53 HG12 0.04 -0.13 0.07 -0.04 1.49 1.43 2heiA1 ILE 53 HG13 -0.00 0.06 -0.05 -0.04 1.21 1.18 2heiA1 ILE 53 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.91 2heiA1 ILE 53 HD13 0.06 0.03 -0.11 -0.04 0.88 0.82 2heiA1 GLY 54 H -0.01 -0.01 -0.11 -0.55 8.43 7.75 2heiA1 GLY 54 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.67 2heiA1 GLY 54 HA3 -0.03 0.10 0.20 -0.51 4.01 3.78 2heiA1 ALA 55 H -0.05 0.14 -0.26 -0.55 8.40 7.67 2heiA1 ALA 55 HA -0.13 0.11 0.70 -0.75 4.34 4.26 2heiA1 ALA 55 HB3 -0.10 0.05 -0.19 -0.04 1.41 1.13 2heiA1 ALA 56 H -0.30 0.18 0.14 -0.55 8.40 7.87 2heiA1 ALA 56 HA -0.25 0.03 0.47 -0.75 4.34 3.84 2heiA1 ALA 56 HB3 -0.48 0.02 0.10 -0.04 1.41 1.00 2heiA1 PHE 57 H -0.58 0.25 -0.03 -0.55 8.34 7.43 2heiA1 PHE 57 HA -0.13 0.15 0.40 -0.75 4.62 4.28 2heiA1 PHE 57 HB2 0.05 0.02 -0.06 -0.04 3.15 3.12 2heiA1 PHE 57 HB3 -0.78 0.10 0.03 -0.04 3.06 2.36 2heiA1 PHE 57 HD2 -0.41 0.05 -0.34 -0.04 7.28 6.54 2heiA1 PHE 57 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 2heiA1 PHE 57 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 2heiA1 LEU 58 H 0.25 0.49 0.30 -0.55 8.37 8.86 2heiA1 LEU 58 HA 0.11 0.17 0.86 -0.75 4.35 4.73 2heiA1 LEU 58 HB2 0.11 -0.05 0.03 -0.04 1.64 1.69 2heiA1 LEU 58 HB3 0.06 0.09 0.02 -0.04 1.64 1.78 2heiA1 LEU 58 HG 0.02 -0.09 -0.33 -0.04 1.64 1.20 2heiA1 LEU 58 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2heiA1 LEU 58 HD23 -0.01 0.05 0.04 -0.04 0.89 0.93 2heiA1 THR 59 H 0.10 0.18 0.20 -0.55 8.28 8.21 2heiA1 THR 59 HA 0.18 0.48 1.28 -0.75 4.39 5.58 2heiA1 THR 59 HB 0.09 -0.05 0.08 -0.04 4.32 4.39 2heiA1 THR 59 HG23 0.07 0.03 -0.14 -0.04 1.22 1.14 2heiA1 GLN 60 H 0.15 0.55 0.37 -0.55 8.47 9.00 2heiA1 GLN 60 HA -0.09 0.06 0.39 -0.75 4.36 3.96 2heiA1 GLN 60 HB2 -0.33 0.08 0.10 -0.04 2.15 1.97 2heiA1 GLN 60 HB3 -0.46 -0.10 -0.09 -0.04 2.02 1.33 2heiA1 GLN 60 HG2 -1.51 0.12 -0.07 -0.04 2.40 0.90 2heiA1 GLN 60 HG3 -0.68 0.14 -0.05 -0.04 2.39 1.75 2heiA1 GLN 60 HE21 -0.19 -0.09 0.12 -0.04 6.97 6.76 2heiA1 GLN 60 HE22 -0.41 0.29 0.22 -0.04 7.69 7.74 2heiA1 SER 61 H -0.08 0.17 0.19 -0.55 8.46 8.19 2heiA1 SER 61 HA 0.10 0.31 1.19 -0.75 4.49 5.33 2heiA1 SER 61 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.82 2heiA1 SER 61 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2heiA1 VAL 62 H 0.09 0.78 0.36 -0.55 8.24 8.93 2heiA1 VAL 62 HA 0.15 0.06 0.65 -0.75 4.13 4.24 2heiA1 VAL 62 HB 0.23 0.05 0.06 -0.04 2.12 2.42 2heiA1 VAL 62 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.94 2heiA1 VAL 62 HG23 0.51 -0.01 -0.28 -0.04 0.95 1.13 2heiA1 CYS 63 H 0.07 0.12 0.10 -0.55 8.50 8.24 2heiA1 CYS 63 HA 0.04 0.17 0.95 -0.75 4.58 4.98 2heiA1 CYS 63 HB2 0.03 -0.05 0.11 -0.04 2.97 3.02 2heiA1 CYS 63 HB3 0.03 0.07 -0.03 -0.04 2.97 2.99 2heiA1 LEU 64 H 0.03 0.35 0.36 -0.55 8.37 8.57 2heiA1 LEU 64 HA 0.04 0.19 0.66 -0.75 4.35 4.48 2heiA1 LEU 64 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 2heiA1 LEU 64 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 2heiA1 LEU 64 HG 0.06 -0.04 -0.21 -0.04 1.64 1.41 2heiA1 LEU 64 HD13 0.05 0.02 -0.21 -0.04 0.93 0.75 2heiA1 LEU 64 HD23 0.06 0.03 -0.15 -0.04 0.89 0.80 2heiA1 THR 68 HA 0.01 -0.12 0.51 -0.75 4.39 4.03 2heiA1 THR 68 HB -0.02 0.02 0.08 -0.04 4.32 4.36 2heiA1 THR 68 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.86 2heiA1 VAL 69 H 0.01 0.62 0.36 -0.55 8.24 8.68 2heiA1 VAL 69 HA -0.07 0.39 1.09 -0.75 4.13 4.78 2heiA1 VAL 69 HB -0.03 -0.10 0.14 -0.04 2.12 2.09 2heiA1 VAL 69 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.51 2heiA1 VAL 69 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 2heiA1 LYS 70 H -0.19 0.86 0.42 -0.55 8.42 8.96 2heiA1 LYS 70 HA -0.05 0.09 0.87 -0.75 4.32 4.48 2heiA1 LYS 70 HB2 -0.06 -0.00 -0.11 -0.04 1.87 1.66 2heiA1 LYS 70 HB3 -0.11 0.00 0.10 -0.04 1.79 1.74 2heiA1 LYS 70 HG2 0.01 -0.01 -0.30 -0.04 1.46 1.11 2heiA1 LYS 70 HG3 0.01 -0.03 -0.16 -0.04 1.46 1.24 2heiA1 LYS 70 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.50 2heiA1 LYS 70 HD3 0.01 -0.04 -0.13 -0.04 1.68 1.48 2heiA1 LYS 70 HE2 -0.02 -0.03 -0.14 -0.04 2.99 2.76 2heiA1 LYS 70 HE3 -0.04 0.07 -0.14 -0.04 2.99 2.84 2heiA1 PHE 71 H 0.19 0.74 0.38 -0.55 8.34 9.10 2heiA1 PHE 71 HA 0.19 0.25 0.98 -0.75 4.62 5.28 2heiA1 PHE 71 HB2 0.27 -0.00 0.12 -0.04 3.15 3.49 2heiA1 PHE 71 HB3 0.25 -0.04 -0.15 -0.04 3.06 3.08 2heiA1 PHE 71 HD2 0.30 0.03 -0.16 -0.04 7.28 7.41 2heiA1 PHE 71 HE2 0.16 0.01 -0.19 -0.04 7.38 7.32 2heiA1 PHE 71 HZ 0.11 0.03 -0.12 -0.04 7.32 7.30 2heiA1 GLU 72 H 0.24 0.77 0.38 -0.55 8.60 9.45 2heiA1 GLU 72 HA 0.22 0.13 0.80 -0.75 4.29 4.69 2heiA1 GLU 72 HB2 0.04 0.00 0.01 -0.04 2.09 2.10 2heiA1 GLU 72 HB3 0.06 0.01 0.20 -0.04 1.99 2.22 2heiA1 GLU 72 HG2 -0.01 -0.01 -0.22 -0.04 2.34 2.07 2heiA1 GLU 72 HG3 -0.18 -0.03 -0.10 -0.04 2.34 1.99 2heiA1 ILE 73 H 0.33 0.75 0.29 -0.55 8.25 9.07 2heiA1 ILE 73 HA 0.34 0.28 0.78 -0.75 4.18 4.82 2heiA1 ILE 73 HB 0.25 -0.04 0.12 -0.04 1.89 2.18 2heiA1 ILE 73 HG12 0.29 -0.01 -0.19 -0.04 1.49 1.54 2heiA1 ILE 73 HG13 0.33 0.05 -0.34 -0.04 1.21 1.21 2heiA1 ILE 73 HG23 0.26 -0.04 -0.23 -0.04 0.93 0.88 2heiA1 ILE 73 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.87 2heiA1 TRP 74 H 0.50 0.79 0.48 -0.55 7.97 9.19 2heiA1 TRP 74 HA 0.20 0.15 0.91 -0.75 4.62 5.13 2heiA1 TRP 74 HB2 0.18 0.02 0.22 -0.04 3.23 3.61 2heiA1 TRP 74 HB3 0.23 0.03 0.07 -0.04 3.23 3.52 2heiA1 TRP 74 HD1 0.04 -0.15 -0.53 -0.04 7.22 6.55 2heiA1 TRP 74 HE1 -0.50 -0.04 -0.13 -0.04 10.20 9.49 2heiA1 TRP 74 HE3 -0.64 -0.07 0.00 -0.04 7.59 6.85 2heiA1 TRP 74 HZ2 -0.11 -0.04 -0.05 -0.04 7.44 7.20 2heiA1 TRP 74 HZ3 -0.53 -0.07 -0.12 -0.04 7.13 6.37 2heiA1 TRP 74 HH2 -0.09 -0.03 -0.04 -0.04 7.19 6.98 2heiA1 ASP 75 H 0.22 0.26 0.24 -0.55 8.40 8.58 2heiA1 ASP 75 HA 0.15 0.06 0.81 -0.75 4.63 4.90 2heiA1 ASP 75 HB2 0.12 0.07 0.02 -0.04 2.71 2.89 2heiA1 ASP 75 HB3 0.10 0.09 0.11 -0.04 2.70 2.96 2heiA1 THR 76 H 0.03 0.11 0.17 -0.55 8.28 8.04 2heiA1 THR 76 HA -0.01 0.29 0.78 -0.75 4.39 4.70 2heiA1 THR 76 HB -0.21 -0.07 0.06 -0.04 4.32 4.05 2heiA1 THR 76 HG23 -0.24 0.04 -0.14 -0.04 1.22 0.84 2heiA1 ALA 77 H 0.02 0.02 -0.00 -0.55 8.40 7.89 2heiA1 ALA 77 HA -0.00 -0.06 0.54 -0.75 4.34 4.06 2heiA1 ALA 77 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 2heiA1 GLY 78 H 0.03 0.02 0.27 -0.55 8.43 8.20 2heiA1 GLY 78 HA2 0.05 -0.01 0.43 -0.51 4.01 3.97 2heiA1 GLY 78 HA3 0.05 0.24 0.73 -0.51 4.01 4.52 2heiA1 GLN 79 H 0.03 0.52 -0.14 -0.55 8.47 8.34 2heiA1 GLN 79 HA 0.27 0.19 0.86 -0.75 4.36 4.93 2heiA1 GLN 79 HB2 -0.07 0.09 -0.00 -0.04 2.15 2.13 2heiA1 GLN 79 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 2heiA1 GLN 79 HG2 0.07 0.03 -0.36 -0.04 2.40 2.10 2heiA1 GLN 79 HG3 0.13 0.07 -0.07 -0.04 2.39 2.48 2heiA1 GLN 79 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2heiA1 GLN 79 HE22 0.06 0.01 -0.13 -0.04 7.69 7.59 2heiA1 GLU 80 H 0.03 -0.03 0.06 -0.55 8.60 8.11 2heiA1 GLU 80 HA 0.04 0.13 0.22 -0.75 4.29 3.92 2heiA1 GLU 80 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 2heiA1 GLU 80 HB3 0.29 0.03 -0.00 -0.04 1.99 2.26 2heiA1 GLU 80 HG2 -0.03 0.15 0.04 -0.04 2.34 2.45 2heiA1 GLU 80 HG3 -0.09 0.11 0.00 -0.04 2.34 2.32 2heiA1 ARG 81 H -0.16 0.05 -0.29 -0.55 8.46 7.50 2heiA1 ARG 81 HA -0.23 0.06 0.37 -0.75 4.34 3.79 2heiA1 ARG 81 HB2 -0.31 -0.06 0.06 -0.04 1.90 1.55 2heiA1 ARG 81 HB3 -1.19 0.06 -0.04 -0.04 1.80 0.58 2heiA1 ARG 81 HG2 -0.32 0.01 0.10 -0.04 1.67 1.42 2heiA1 ARG 81 HG3 -0.18 -0.02 0.06 -0.04 1.67 1.49 2heiA1 ARG 81 HD2 -0.47 0.02 -0.05 -0.04 3.22 2.68 2heiA1 ARG 81 HD3 -0.15 0.01 0.01 -0.04 3.22 3.05 2heiA1 TYR 82 H -0.14 0.51 -0.45 -0.55 8.29 7.67 2heiA1 TYR 82 HA -0.05 0.11 0.50 -0.75 4.56 4.37 2heiA1 TYR 82 HB2 -0.04 0.13 0.21 -0.04 3.06 3.32 2heiA1 TYR 82 HB3 -0.00 -0.04 0.08 -0.04 2.98 2.98 2heiA1 TYR 82 HD2 -0.01 0.02 0.00 -0.04 7.15 7.13 2heiA1 TYR 82 HE2 0.01 0.06 0.00 -0.04 6.85 6.88 2heiA1 HIS 83 H -0.06 0.35 0.18 -0.55 8.41 8.33 2heiA1 HIS 83 HA 0.09 0.10 0.32 -0.75 4.63 4.39 2heiA1 HIS 83 HB2 0.01 0.01 0.10 -0.04 3.26 3.34 2heiA1 HIS 83 HB3 0.03 0.03 0.10 -0.04 3.20 3.33 2heiA1 HIS 83 HD2 -0.06 0.03 0.09 -0.04 6.97 6.99 2heiA1 HIS 83 HE1 -0.53 -0.08 -0.03 -0.04 7.75 7.07 2heiA1 SER 84 H 0.14 0.07 -0.25 -0.55 8.46 7.87 2heiA1 SER 84 HA 0.08 0.15 0.57 -0.75 4.49 4.53 2heiA1 SER 84 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 2heiA1 SER 84 HB3 0.07 0.03 0.09 -0.04 3.93 4.09 2heiA1 LEU 85 H 0.09 0.51 -0.37 -0.55 8.37 8.05 2heiA1 LEU 85 HA 0.11 0.11 0.74 -0.75 4.35 4.55 2heiA1 LEU 85 HB2 0.04 0.21 0.09 -0.04 1.64 1.94 2heiA1 LEU 85 HB3 0.26 -0.06 0.08 -0.04 1.64 1.88 2heiA1 LEU 85 HG 0.10 -0.07 0.01 -0.04 1.64 1.64 2heiA1 LEU 85 HD13 0.10 0.01 0.06 -0.04 0.93 1.06 2heiA1 LEU 85 HD23 0.11 0.01 0.03 -0.04 0.89 1.00 2heiA1 ALA 86 H -0.00 0.47 -0.23 -0.55 8.40 8.08 2heiA1 ALA 86 HA -0.56 -0.04 0.31 -0.75 4.34 3.28 2heiA1 ALA 86 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 2heiA1 PRO 87 HA 0.04 0.11 0.34 -0.51 4.44 4.41 2heiA1 PRO 87 HB2 0.04 -0.00 -0.00 -0.04 2.28 2.27 2heiA1 PRO 87 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 2heiA1 PRO 87 HG2 0.04 0.05 0.04 -0.04 2.03 2.11 2heiA1 PRO 87 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 2heiA1 PRO 87 HD2 0.03 0.22 -0.36 -0.04 3.68 3.53 2heiA1 PRO 87 HD3 0.01 0.09 0.03 -0.04 3.65 3.74 2heiA1 MET 88 H 0.06 0.23 -0.29 -0.55 8.47 7.93 2heiA1 MET 88 HA 0.04 0.06 0.46 -0.75 4.52 4.32 2heiA1 MET 88 HB2 0.09 -0.05 0.11 -0.04 2.15 2.27 2heiA1 MET 88 HB3 0.16 0.05 0.11 -0.04 2.03 2.31 2heiA1 MET 88 HG2 0.13 0.04 -0.06 -0.04 2.63 2.70 2heiA1 MET 88 HG3 0.08 -0.02 0.04 -0.04 2.56 2.62 2heiA1 MET 88 HE3 0.06 -0.01 0.02 -0.04 2.10 2.13 2heiA1 TYR 89 H 0.23 0.39 -0.01 -0.55 8.29 8.35 2heiA1 TYR 89 HA 0.02 0.04 0.34 -0.75 4.56 4.21 2heiA1 TYR 89 HB2 -0.17 0.02 0.03 -0.04 3.06 2.89 2heiA1 TYR 89 HB3 0.11 -0.04 -0.09 -0.04 2.98 2.91 2heiA1 TYR 89 HD2 0.24 0.08 -0.04 -0.04 7.15 7.39 2heiA1 TYR 89 HE2 0.19 0.08 -0.00 -0.04 6.85 7.08 2heiA1 TYR 90 H -0.03 0.67 -0.14 -0.55 8.29 8.24 2heiA1 TYR 90 HA -0.04 0.05 0.48 -0.75 4.56 4.30 2heiA1 TYR 90 HB2 0.04 0.11 -0.07 -0.04 3.06 3.10 2heiA1 TYR 90 HB3 0.01 -0.10 0.06 -0.04 2.98 2.91 2heiA1 TYR 90 HD2 0.07 0.07 -0.36 -0.04 7.15 6.89 2heiA1 TYR 90 HE2 0.11 -0.02 -0.18 -0.04 6.85 6.71 2heiA1 ARG 91 H 0.01 0.33 -0.31 -0.55 8.46 7.94 2heiA1 ARG 91 HA 0.01 -0.06 0.50 -0.75 4.34 4.04 2heiA1 ARG 91 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 2heiA1 ARG 91 HB3 -0.04 0.10 0.19 -0.04 1.80 2.01 2heiA1 ARG 91 HG2 -0.02 -0.01 -0.13 -0.04 1.67 1.46 2heiA1 ARG 91 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 2heiA1 ARG 91 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.10 2heiA1 ARG 91 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2heiA1 GLY 92 H -0.03 0.10 0.24 -0.55 8.43 8.19 2heiA1 GLY 92 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.78 2heiA1 GLY 92 HA3 -0.09 0.04 0.48 -0.51 4.01 3.93 2heiA1 ALA 93 H -0.07 0.44 -0.32 -0.55 8.40 7.90 2heiA1 ALA 93 HA -0.10 0.03 0.71 -0.75 4.34 4.22 2heiA1 ALA 93 HB3 -0.08 0.06 0.06 -0.04 1.41 1.41 2heiA1 GLN 94 H 0.03 0.49 0.42 -0.55 8.47 8.86 2heiA1 GLN 94 HA -0.02 0.16 0.93 -0.75 4.36 4.68 2heiA1 GLN 94 HB2 0.09 -0.03 0.17 -0.04 2.15 2.34 2heiA1 GLN 94 HB3 -0.12 0.03 0.12 -0.04 2.02 2.01 2heiA1 GLN 94 HG2 0.28 0.02 0.06 -0.04 2.40 2.72 2heiA1 GLN 94 HG3 0.06 0.02 -0.01 -0.04 2.39 2.42 2heiA1 GLN 94 HE21 0.02 0.19 -0.12 -0.04 6.97 7.02 2heiA1 GLN 94 HE22 0.04 -0.03 -0.23 -0.04 7.69 7.43 2heiA1 ALA 95 H -0.00 0.36 0.38 -0.55 8.40 8.59 2heiA1 ALA 95 HA -0.06 0.27 0.81 -0.75 4.34 4.60 2heiA1 ALA 95 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2heiA1 ALA 96 H -0.08 0.75 0.38 -0.55 8.40 8.91 2heiA1 ALA 96 HA -0.05 0.12 0.74 -0.75 4.34 4.39 2heiA1 ALA 96 HB3 -0.09 0.01 -0.06 -0.04 1.41 1.23 2heiA1 ILE 97 H -0.07 0.59 0.32 -0.55 8.25 8.54 2heiA1 ILE 97 HA -0.10 0.29 0.93 -0.75 4.18 4.54 2heiA1 ILE 97 HB -0.14 -0.09 0.11 -0.04 1.89 1.73 2heiA1 ILE 97 HG12 -0.34 0.06 -0.15 -0.04 1.49 1.02 2heiA1 ILE 97 HG13 -0.29 -0.00 -0.31 -0.04 1.21 0.56 2heiA1 ILE 97 HG23 -0.16 -0.03 -0.28 -0.04 0.93 0.42 2heiA1 ILE 97 HD13 -0.79 -0.01 -0.19 -0.04 0.88 -0.16 2heiA1 VAL 98 H -0.00 0.75 0.29 -0.55 8.24 8.74 2heiA1 VAL 98 HA -0.06 0.12 0.93 -0.75 4.13 4.36 2heiA1 VAL 98 HB 0.11 0.02 0.13 -0.04 2.12 2.34 2heiA1 VAL 98 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 2heiA1 VAL 98 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2heiA1 VAL 99 H -0.05 0.67 0.33 -0.55 8.24 8.64 2heiA1 VAL 99 HA 0.02 0.23 0.83 -0.75 4.13 4.46 2heiA1 VAL 99 HB -0.04 -0.10 0.00 -0.04 2.12 1.94 2heiA1 VAL 99 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 2heiA1 VAL 99 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.73 2heiA1 TYR 100 H -0.08 0.65 0.39 -0.55 8.29 8.71 2heiA1 TYR 100 HA 0.09 0.09 0.55 -0.75 4.56 4.54 2heiA1 TYR 100 HB2 0.16 -0.14 -0.27 -0.04 3.06 2.77 2heiA1 TYR 100 HB3 0.17 0.13 -0.13 -0.04 2.98 3.11 2heiA1 TYR 100 HD2 0.15 0.10 -0.31 -0.04 7.15 7.05 2heiA1 TYR 100 HE2 0.11 0.03 -0.25 -0.04 6.85 6.69 2heiA1 ASP 101 H 0.26 0.21 0.11 -0.55 8.40 8.43 2heiA1 ASP 101 HA -0.05 0.26 0.82 -0.75 4.63 4.91 2heiA1 ASP 101 HB2 0.05 0.07 0.02 -0.04 2.71 2.81 2heiA1 ASP 101 HB3 0.11 -0.03 0.18 -0.04 2.70 2.91 2heiA1 ILE 102 H -0.06 0.69 0.13 -0.55 8.25 8.47 2heiA1 ILE 102 HA 0.25 0.06 0.25 -0.75 4.18 3.98 2heiA1 ILE 102 HB 0.08 0.04 0.09 -0.04 1.89 2.05 2heiA1 ILE 102 HG12 -0.02 0.11 -0.31 -0.04 1.49 1.23 2heiA1 ILE 102 HG13 0.02 0.04 -0.47 -0.04 1.21 0.76 2heiA1 ILE 102 HG23 -0.05 0.04 -0.16 -0.04 0.93 0.72 2heiA1 ILE 102 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2heiA1 THR 103 H 0.05 0.04 -0.52 -0.55 8.28 7.31 2heiA1 THR 103 HA 0.04 0.20 0.80 -0.75 4.39 4.68 2heiA1 THR 103 HB 0.03 0.17 0.15 -0.04 4.32 4.64 2heiA1 THR 103 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 2heiA1 ASN 104 H 0.11 0.49 -0.35 -0.55 8.53 8.23 2heiA1 ASN 104 HA 0.06 0.20 0.86 -0.75 4.76 5.12 2heiA1 ASN 104 HB2 0.07 0.10 -0.15 -0.04 2.88 2.85 2heiA1 ASN 104 HB3 0.11 -0.05 0.16 -0.04 2.79 2.96 2heiA1 ASN 104 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 2heiA1 ASN 104 HD22 0.06 0.06 -0.03 -0.04 7.74 7.80 2heiA1 GLN 105 H 0.05 0.30 0.06 -0.55 8.47 8.34 2heiA1 GLN 105 HA 0.07 0.07 0.34 -0.75 4.36 4.09 2heiA1 GLN 105 HB2 0.03 0.16 0.08 -0.04 2.15 2.38 2heiA1 GLN 105 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 2heiA1 GLU 106 H 0.06 0.15 -0.12 -0.55 8.60 8.14 2heiA1 GLU 106 HA 0.03 0.10 0.42 -0.75 4.29 4.09 2heiA1 GLU 106 HB2 0.03 0.07 0.09 -0.04 2.09 2.25 2heiA1 GLU 106 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 2heiA1 GLU 106 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 2heiA1 GLU 106 HG3 0.02 0.07 -0.00 -0.04 2.34 2.39 2heiA1 THR 107 H 0.12 0.24 -0.33 -0.55 8.28 7.76 2heiA1 THR 107 HA 0.16 0.07 0.55 -0.75 4.39 4.41 2heiA1 THR 107 HB 0.21 -0.04 0.17 -0.04 4.32 4.63 2heiA1 THR 107 HG23 0.12 0.00 0.01 -0.04 1.22 1.31 2heiA1 PHE 108 H 0.19 0.31 -0.17 -0.55 8.34 8.12 2heiA1 PHE 108 HA -0.32 0.04 0.56 -0.75 4.62 4.15 2heiA1 PHE 108 HB2 -0.44 -0.04 0.05 -0.04 3.15 2.69 2heiA1 PHE 108 HB3 -0.20 0.18 0.19 -0.04 3.06 3.19 2heiA1 PHE 108 HD2 -0.84 -0.01 -0.06 -0.04 7.28 6.34 2heiA1 PHE 108 HE2 -0.36 0.04 -0.10 -0.04 7.38 6.93 2heiA1 PHE 108 HZ -0.34 0.10 -0.16 -0.04 7.32 6.88 2heiA1 ALA 109 H -0.01 0.44 0.01 -0.55 8.40 8.29 2heiA1 ALA 109 HA -0.35 0.06 0.46 -0.75 4.34 3.76 2heiA1 ALA 109 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2heiA1 ARG 110 H -0.02 0.66 -0.04 -0.55 8.46 8.50 2heiA1 ARG 110 HA -0.14 0.06 0.61 -0.75 4.34 4.12 2heiA1 ARG 110 HB2 0.18 0.02 0.18 -0.04 1.90 2.24 2heiA1 ARG 110 HB3 0.22 -0.08 -0.01 -0.04 1.80 1.89 2heiA1 ARG 110 HG2 0.01 0.21 0.11 -0.04 1.67 1.96 2heiA1 ARG 110 HG3 0.09 -0.10 0.01 -0.04 1.67 1.62 2heiA1 ARG 110 HD2 -0.15 0.02 0.04 -0.04 3.22 3.09 2heiA1 ARG 110 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2heiA1 ALA 111 H 0.07 0.46 -0.22 -0.55 8.40 8.17 2heiA1 ALA 111 HA 0.41 -0.05 0.48 -0.75 4.34 4.43 2heiA1 ALA 111 HB3 0.07 0.06 0.01 -0.04 1.41 1.50 2heiA1 LYS 112 H -0.32 0.44 -0.25 -0.55 8.42 7.74 2heiA1 LYS 112 HA -0.07 0.04 0.36 -0.75 4.32 3.90 2heiA1 LYS 112 HB2 -0.30 0.18 0.10 -0.04 1.87 1.81 2heiA1 LYS 112 HB3 -0.20 -0.01 -0.01 -0.04 1.79 1.54 2heiA1 LYS 112 HG2 -1.45 -0.01 -0.02 -0.04 1.46 -0.05 2heiA1 LYS 112 HG3 -1.03 0.13 0.05 -0.04 1.46 0.57 2heiA1 LYS 112 HD2 -0.48 -0.02 0.00 -0.04 1.69 1.15 2heiA1 LYS 112 HD3 -0.41 0.03 -0.02 -0.04 1.68 1.24 2heiA1 LYS 112 HE2 -1.51 0.01 -0.07 -0.04 2.99 1.38 2heiA1 LYS 112 HE3 -1.17 -0.07 -0.11 -0.04 2.99 1.60 2heiA1 THR 113 H -0.15 0.29 -0.27 -0.55 8.28 7.61 2heiA1 THR 113 HA -0.14 0.06 0.51 -0.75 4.39 4.07 2heiA1 THR 113 HB -0.35 -0.03 0.07 -0.04 4.32 3.97 2heiA1 THR 113 HG23 -0.21 0.05 0.09 -0.04 1.22 1.11 2heiA1 TRP 114 H 0.15 0.35 -0.21 -0.55 7.97 7.71 2heiA1 TRP 114 HA 0.05 0.06 0.56 -0.75 4.62 4.53 2heiA1 TRP 114 HB2 0.03 0.06 0.13 -0.04 3.23 3.41 2heiA1 TRP 114 HB3 0.05 0.00 -0.09 -0.04 3.23 3.16 2heiA1 TRP 114 HD1 0.19 0.05 -0.00 -0.04 7.22 7.41 2heiA1 TRP 114 HE1 0.19 0.08 -0.03 -0.04 10.20 10.39 2heiA1 TRP 114 HE3 0.04 0.11 -0.19 -0.04 7.59 7.51 2heiA1 TRP 114 HZ2 0.03 0.18 -0.02 -0.04 7.44 7.59 2heiA1 TRP 114 HZ3 0.04 -0.13 -0.10 -0.04 7.13 6.91 2heiA1 TRP 114 HH2 0.04 -0.09 -0.18 -0.04 7.19 6.92 2heiA1 VAL 115 H 0.19 0.63 -0.01 -0.55 8.24 8.50 2heiA1 VAL 115 HA 0.08 0.03 0.49 -0.75 4.13 3.98 2heiA1 VAL 115 HB 0.16 0.06 0.13 -0.04 2.12 2.42 2heiA1 VAL 115 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 2heiA1 VAL 115 HG23 0.17 0.02 -0.05 -0.04 0.95 1.05 2heiA1 LYS 116 H 0.04 0.58 -0.16 -0.55 8.42 8.32 2heiA1 LYS 116 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2heiA1 LYS 116 HB2 -0.04 0.09 0.18 -0.04 1.87 2.06 2heiA1 LYS 116 HB3 -0.03 -0.04 -0.05 -0.04 1.79 1.63 2heiA1 LYS 116 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 2heiA1 LYS 116 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 2heiA1 LYS 116 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 2heiA1 LYS 116 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.52 2heiA1 LYS 116 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.89 2heiA1 LYS 116 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2heiA1 GLU 117 H 0.03 0.44 -0.18 -0.55 8.60 8.35 2heiA1 GLU 117 HA 0.04 0.01 0.43 -0.75 4.29 4.02 2heiA1 GLU 117 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 2heiA1 GLU 117 HB3 0.24 0.05 0.16 -0.04 1.99 2.40 2heiA1 GLU 117 HG2 0.40 0.01 -0.20 -0.04 2.34 2.50 2heiA1 GLU 117 HG3 0.14 -0.01 0.03 -0.04 2.34 2.46 2heiA1 LEU 118 H 0.07 0.64 -0.14 -0.55 8.37 8.40 2heiA1 LEU 118 HA -0.23 -0.05 0.45 -0.75 4.35 3.76 2heiA1 LEU 118 HB2 -0.04 0.16 0.12 -0.04 1.64 1.85 2heiA1 LEU 118 HB3 -0.15 0.04 -0.11 -0.04 1.64 1.38 2heiA1 LEU 118 HG -0.03 0.03 -0.02 -0.04 1.64 1.58 2heiA1 LEU 118 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 2heiA1 LEU 118 HD23 -0.67 -0.01 -0.08 -0.04 0.89 0.08 2heiA1 GLN 119 H -0.01 0.48 -0.18 -0.55 8.47 8.21 2heiA1 GLN 119 HA -0.03 0.09 0.40 -0.75 4.36 4.07 2heiA1 GLN 119 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 2heiA1 GLN 119 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.91 2heiA1 GLN 119 HG2 -0.04 0.04 0.02 -0.04 2.40 2.38 2heiA1 GLN 119 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 2heiA1 GLN 119 HE21 -0.07 -0.07 -0.03 -0.04 6.97 6.75 2heiA1 GLN 119 HE22 -0.06 0.13 -0.01 -0.04 7.69 7.71 2heiA1 ARG 120 H 0.01 0.43 -0.18 -0.55 8.46 8.17 2heiA1 ARG 120 HA 0.01 0.10 0.64 -0.75 4.34 4.33 2heiA1 ARG 120 HB2 0.03 0.03 0.10 -0.04 1.90 2.01 2heiA1 ARG 120 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 2heiA1 ARG 120 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 2heiA1 ARG 120 HG3 -0.00 0.13 0.01 -0.04 1.67 1.77 2heiA1 ARG 120 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2heiA1 ARG 120 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.07 2heiA1 GLN 121 H 0.05 0.23 -0.19 -0.55 8.47 8.01 2heiA1 GLN 121 HA 0.08 0.16 0.89 -0.75 4.36 4.74 2heiA1 GLN 121 HB2 0.29 0.08 0.01 -0.04 2.15 2.49 2heiA1 GLN 121 HB3 0.22 -0.12 -0.05 -0.04 2.02 2.03 2heiA1 GLN 121 HG2 0.08 0.03 -0.20 -0.04 2.40 2.27 2heiA1 GLN 121 HG3 0.09 0.01 -0.11 -0.04 2.39 2.33 2heiA1 GLN 121 HE21 0.05 -0.08 -0.03 -0.04 6.97 6.88 2heiA1 GLN 121 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2heiA1 ALA 122 H -0.02 0.38 0.15 -0.55 8.40 8.37 2heiA1 ALA 122 HA 0.09 0.03 0.59 -0.75 4.34 4.29 2heiA1 ALA 122 HB3 -0.29 -0.01 0.09 -0.04 1.41 1.17 2heiA1 SER 123 H -0.01 0.12 0.14 -0.55 8.46 8.16 2heiA1 SER 123 HA 0.00 0.11 0.44 -0.75 4.49 4.29 2heiA1 SER 123 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 2heiA1 SER 123 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 2heiA1 PRO 124 HA -0.02 0.21 0.45 -0.51 4.44 4.56 2heiA1 PRO 124 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 2heiA1 PRO 124 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 2heiA1 PRO 124 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.05 2heiA1 PRO 124 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 2heiA1 PRO 124 HD2 -0.00 0.01 0.22 -0.04 3.68 3.86 2heiA1 PRO 124 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2heiA1 SER 125 H -0.02 -0.00 -0.32 -0.55 8.46 7.57 2heiA1 SER 125 HA -0.03 0.16 0.59 -0.75 4.49 4.46 2heiA1 SER 125 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 2heiA1 SER 125 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 2heiA1 ILE 126 H -0.04 0.42 -0.42 -0.55 8.25 7.67 2heiA1 ILE 126 HA -0.06 0.11 0.24 -0.75 4.18 3.72 2heiA1 ILE 126 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 2heiA1 ILE 126 HG12 -0.09 -0.01 -0.46 -0.04 1.49 0.89 2heiA1 ILE 126 HG13 -0.07 -0.05 -0.70 -0.04 1.21 0.35 2heiA1 ILE 126 HG23 -0.09 0.03 -0.19 -0.04 0.93 0.63 2heiA1 ILE 126 HD13 -0.14 -0.01 -0.26 -0.04 0.88 0.42 2heiA1 VAL 127 H -0.07 0.57 0.34 -0.55 8.24 8.53 2heiA1 VAL 127 HA -0.06 0.17 0.88 -0.75 4.13 4.36 2heiA1 VAL 127 HB -0.08 -0.07 0.25 -0.04 2.12 2.18 2heiA1 VAL 127 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 2heiA1 VAL 127 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.83 2heiA1 ILE 128 H -0.06 0.32 0.18 -0.55 8.25 8.14 2heiA1 ILE 128 HA -0.07 0.19 0.92 -0.75 4.18 4.47 2heiA1 ILE 128 HB -0.04 0.07 0.08 -0.04 1.89 1.96 2heiA1 ILE 128 HG12 -0.08 -0.07 -0.25 -0.04 1.49 1.04 2heiA1 ILE 128 HG13 -0.06 0.16 -0.30 -0.04 1.21 0.96 2heiA1 ILE 128 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.67 2heiA1 ILE 128 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.69 2heiA1 ALA 129 H -0.07 0.69 0.46 -0.55 8.40 8.94 2heiA1 ALA 129 HA -0.02 0.20 0.98 -0.75 4.34 4.75 2heiA1 ALA 129 HB3 -0.13 -0.02 -0.03 -0.04 1.41 1.19 2heiA1 LEU 130 H 0.09 0.84 0.23 -0.55 8.37 8.99 2heiA1 LEU 130 HA 0.14 0.25 0.90 -0.75 4.35 4.89 2heiA1 LEU 130 HB2 0.19 0.06 0.00 -0.04 1.64 1.85 2heiA1 LEU 130 HB3 0.35 0.01 0.17 -0.04 1.64 2.13 2heiA1 LEU 130 HG 0.58 -0.10 -0.26 -0.04 1.64 1.82 2heiA1 LEU 130 HD13 0.28 0.05 -0.08 -0.04 0.93 1.14 2heiA1 LEU 130 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 2heiA1 ALA 131 H 0.10 0.67 0.22 -0.55 8.40 8.84 2heiA1 ALA 131 HA -0.06 0.41 1.04 -0.75 4.34 4.97 2heiA1 ALA 131 HB3 -0.11 -0.03 -0.11 -0.04 1.41 1.12 2heiA1 GLY 132 H -0.11 0.59 0.23 -0.55 8.43 8.60 2heiA1 GLY 132 HA2 -1.44 0.05 0.67 -0.51 4.01 2.78 2heiA1 GLY 132 HA3 -0.32 0.01 0.34 -0.51 4.01 3.53 2heiA1 ASN 133 H -0.38 0.74 0.27 -0.55 8.53 8.61 2heiA1 ASN 133 HA -0.13 0.19 0.61 -0.75 4.76 4.68 2heiA1 ASN 133 HB2 -0.11 0.02 -0.04 -0.04 2.88 2.71 2heiA1 ASN 133 HB3 -0.09 0.25 0.14 -0.04 2.79 3.05 2heiA1 ASN 133 HD21 -0.01 -0.18 0.10 -0.04 7.03 6.90 2heiA1 ASN 133 HD22 -0.02 0.61 0.25 -0.04 7.74 8.54 2heiA1 LYS 134 H -0.08 0.05 0.30 -0.55 8.42 8.14 2heiA1 LYS 134 HA -0.07 -0.08 0.43 -0.75 4.32 3.84 2heiA1 LYS 134 HB2 -0.02 0.06 0.24 -0.04 1.87 2.11 2heiA1 LYS 134 HB3 -0.02 0.01 0.21 -0.04 1.79 1.96 2heiA1 LYS 134 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 2heiA1 LYS 134 HG3 -0.02 0.10 -0.26 -0.04 1.46 1.23 2heiA1 LYS 134 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2heiA1 LYS 134 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2heiA1 LYS 134 HE2 0.03 -0.10 -0.14 -0.04 2.99 2.74 2heiA1 LYS 134 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 2heiA1 ALA 135 H -0.07 0.57 0.01 -0.55 8.40 8.37 2heiA1 ALA 135 HA -0.02 0.10 0.30 -0.75 4.34 3.97 2heiA1 ALA 135 HB3 -0.03 0.04 -0.07 -0.04 1.41 1.30 2heiA1 ASP 136 H -0.07 -0.05 -0.35 -0.55 8.40 7.39 2heiA1 ASP 136 HA -0.04 0.16 0.59 -0.75 4.63 4.58 2heiA1 ASP 136 HB2 -0.07 0.11 0.07 -0.04 2.71 2.79 2heiA1 ASP 136 HB3 -0.09 -0.07 0.07 -0.04 2.70 2.57 2heiA1 LEU 137 H -0.03 0.58 -0.32 -0.55 8.37 8.06 2heiA1 LEU 137 HA -0.01 0.17 0.71 -0.75 4.35 4.47 2heiA1 LEU 137 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 2heiA1 LEU 137 HB3 0.01 -0.02 0.16 -0.04 1.64 1.75 2heiA1 LEU 137 HG -0.02 -0.13 -0.04 -0.04 1.64 1.41 2heiA1 LEU 137 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2heiA1 LEU 137 HD23 -0.00 0.04 -0.12 -0.04 0.89 0.76 2heiA1 ALA 138 H -0.01 0.34 -0.54 -0.55 8.40 7.65 2heiA1 ALA 138 HA 0.01 0.01 0.31 -0.75 4.34 3.91 2heiA1 ALA 138 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2heiA1 ASN 139 H 0.00 0.09 -0.33 -0.55 8.53 7.75 2heiA1 ASN 139 HA 0.01 0.11 0.52 -0.75 4.76 4.64 2heiA1 ASN 139 HB2 0.01 0.05 0.04 -0.04 2.88 2.93 2heiA1 ASN 139 HB3 0.00 0.00 0.07 -0.04 2.79 2.83 2heiA1 ASN 139 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2heiA1 ASN 139 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 2heiA1 LYS 140 H 0.01 0.30 -0.24 -0.55 8.42 7.94 2heiA1 LYS 140 HA 0.02 0.18 0.70 -0.75 4.32 4.46 2heiA1 LYS 140 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 2heiA1 LYS 140 HB3 0.02 -0.02 0.19 -0.04 1.79 1.94 2heiA1 LYS 140 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 2heiA1 LYS 140 HG3 0.01 -0.07 -0.12 -0.04 1.46 1.24 2heiA1 LYS 140 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2heiA1 LYS 140 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 2heiA1 LYS 140 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2heiA1 LYS 140 HE3 0.03 0.03 0.03 -0.04 2.99 3.03 2heiA1 ARG 141 H 0.02 0.36 -0.55 -0.55 8.46 7.74 2heiA1 ARG 141 HA 0.03 -0.05 0.29 -0.75 4.34 3.86 2heiA1 ARG 141 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 2heiA1 ARG 141 HB3 0.02 0.09 0.11 -0.04 1.80 1.99 2heiA1 ARG 141 HG2 0.02 -0.05 -0.45 -0.04 1.67 1.15 2heiA1 ARG 141 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 2heiA1 ARG 141 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 2heiA1 ARG 141 HD3 0.05 -0.15 -0.05 -0.04 3.22 3.03 2heiA1 MET 142 H 0.03 0.53 0.45 -0.55 8.47 8.93 2heiA1 MET 142 HA 0.01 0.22 0.83 -0.75 4.52 4.82 2heiA1 MET 142 HB2 0.03 -0.16 -0.27 -0.04 2.15 1.71 2heiA1 MET 142 HB3 0.02 -0.09 0.08 -0.04 2.03 2.00 2heiA1 MET 142 HG2 0.03 0.21 -0.17 -0.04 2.63 2.65 2heiA1 MET 142 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 2heiA1 MET 142 HE3 0.01 -0.04 0.05 -0.04 2.10 2.08 2heiA1 VAL 143 H 0.02 0.41 0.19 -0.55 8.24 8.32 2heiA1 VAL 143 HA -0.15 0.17 0.89 -0.75 4.13 4.29 2heiA1 VAL 143 HB 0.06 -0.04 0.12 -0.04 2.12 2.21 2heiA1 VAL 143 HG13 -0.86 0.02 -0.17 -0.04 0.97 -0.08 2heiA1 VAL 143 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2heiA1 GLU 144 H -0.13 0.18 0.04 -0.55 8.60 8.14 2heiA1 GLU 144 HA 0.01 0.15 0.38 -0.75 4.29 4.08 2heiA1 GLU 144 HB2 -0.05 -0.16 0.09 -0.04 2.09 1.93 2heiA1 GLU 144 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 2heiA1 GLU 144 HG2 -0.04 0.03 0.04 -0.04 2.34 2.32 2heiA1 GLU 144 HG3 -0.02 0.06 0.01 -0.04 2.34 2.36 2heiA1 TYR 145 H 0.17 0.24 0.19 -0.55 8.29 8.34 2heiA1 TYR 145 HA 0.14 0.08 0.39 -0.75 4.56 4.42 2heiA1 TYR 145 HB2 0.07 0.06 0.16 -0.04 3.06 3.31 2heiA1 TYR 145 HB3 0.06 0.01 0.12 -0.04 2.98 3.12 2heiA1 TYR 145 HD2 0.11 -0.00 -0.15 -0.04 7.15 7.07 2heiA1 TYR 145 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.84 2heiA1 GLU 146 H 0.14 0.10 -0.15 -0.55 8.60 8.14 2heiA1 GLU 146 HA 0.13 0.12 0.32 -0.75 4.29 4.11 2heiA1 GLU 146 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 2heiA1 GLU 146 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 2heiA1 GLU 146 HG2 0.06 0.09 0.01 -0.04 2.34 2.45 2heiA1 GLU 146 HG3 0.13 0.05 -0.01 -0.04 2.34 2.47 2heiA1 GLU 147 H -0.05 0.03 -0.36 -0.55 8.60 7.67 2heiA1 GLU 147 HA -0.03 0.12 0.53 -0.75 4.29 4.16 2heiA1 GLU 147 HB2 -0.07 -0.04 0.09 -0.04 2.09 2.02 2heiA1 GLU 147 HB3 -0.24 0.10 0.11 -0.04 1.99 1.91 2heiA1 GLU 147 HG2 -0.03 0.02 -0.22 -0.04 2.34 2.07 2heiA1 GLU 147 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2heiA1 ALA 148 H -0.33 0.46 -0.11 -0.55 8.40 7.87 2heiA1 ALA 148 HA -0.09 0.06 0.40 -0.75 4.34 3.95 2heiA1 ALA 148 HB3 -0.63 0.01 -0.02 -0.04 1.41 0.73 2heiA1 GLN 149 H -0.39 0.55 -0.16 -0.55 8.47 7.93 2heiA1 GLN 149 HA -0.40 0.05 0.38 -0.75 4.36 3.65 2heiA1 GLN 149 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 2heiA1 GLN 149 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2heiA1 GLN 149 HG2 0.16 -0.02 -0.04 -0.04 2.40 2.46 2heiA1 GLN 149 HG3 0.05 0.02 -0.19 -0.04 2.39 2.22 2heiA1 GLN 149 HE21 0.31 0.08 0.01 -0.04 6.97 7.33 2heiA1 GLN 149 HE22 0.42 -0.05 -0.02 -0.04 7.69 8.00 2heiA1 ALA 150 H -0.05 0.55 -0.13 -0.55 8.40 8.22 2heiA1 ALA 150 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2heiA1 ALA 150 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2heiA1 TYR 151 H 0.08 0.40 -0.33 -0.55 8.29 7.89 2heiA1 TYR 151 HA -0.04 0.03 0.36 -0.75 4.56 4.15 2heiA1 TYR 151 HB2 0.05 -0.03 0.05 -0.04 3.06 3.08 2heiA1 TYR 151 HB3 0.03 0.05 0.13 -0.04 2.98 3.15 2heiA1 TYR 151 HD2 -0.06 0.00 -0.10 -0.04 7.15 6.95 2heiA1 TYR 151 HE2 -0.11 -0.00 -0.11 -0.04 6.85 6.59 2heiA1 ALA 152 H -0.09 0.59 -0.12 -0.55 8.40 8.23 2heiA1 ALA 152 HA -0.24 0.00 0.37 -0.75 4.34 3.72 2heiA1 ALA 152 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.34 2heiA1 ASP 153 H -0.08 0.65 -0.10 -0.55 8.40 8.32 2heiA1 ASP 153 HA -0.04 0.05 0.44 -0.75 4.63 4.32 2heiA1 ASP 153 HB2 -0.03 0.06 0.18 -0.04 2.71 2.87 2heiA1 ASP 153 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 2heiA1 ASP 154 H -0.11 0.59 -0.12 -0.55 8.40 8.22 2heiA1 ASP 154 HA -0.07 -0.00 0.42 -0.75 4.63 4.22 2heiA1 ASP 154 HB2 -0.16 0.10 0.09 -0.04 2.71 2.70 2heiA1 ASP 154 HB3 -0.09 -0.06 0.05 -0.04 2.70 2.56 2heiA1 ASN 155 H -0.24 0.33 -0.56 -0.55 8.53 7.51 2heiA1 ASN 155 HA -0.14 0.18 0.90 -0.75 4.76 4.94 2heiA1 ASN 155 HB2 -0.49 0.06 0.06 -0.04 2.88 2.47 2heiA1 ASN 155 HB3 -0.22 -0.03 0.09 -0.04 2.79 2.59 2heiA1 ASN 155 HD21 -0.31 -0.11 -0.11 -0.04 7.03 6.46 2heiA1 ASN 155 HD22 -0.85 0.42 -0.05 -0.04 7.74 7.22 2heiA1 SER 156 H -0.10 0.36 -0.13 -0.55 8.46 8.04 2heiA1 SER 156 HA -0.05 -0.00 0.34 -0.75 4.49 4.02 2heiA1 SER 156 HB2 -0.06 0.16 0.10 -0.04 3.95 4.11 2heiA1 SER 156 HB3 -0.04 -0.05 0.19 -0.04 3.93 3.99 2heiA1 LEU 157 H -0.09 0.51 -0.08 -0.55 8.37 8.17 2heiA1 LEU 157 HA -0.04 0.30 0.92 -0.75 4.35 4.78 2heiA1 LEU 157 HB2 -0.03 -0.16 -0.07 -0.04 1.64 1.33 2heiA1 LEU 157 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.48 2heiA1 LEU 157 HG -0.18 -0.01 -0.18 -0.04 1.64 1.23 2heiA1 LEU 157 HD13 -0.07 -0.06 -0.14 -0.04 0.93 0.62 2heiA1 LEU 157 HD23 -0.06 0.03 -0.20 -0.04 0.89 0.61 2heiA1 LEU 158 H -0.02 0.48 0.33 -0.55 8.37 8.62 2heiA1 LEU 158 HA 0.02 0.08 0.62 -0.75 4.35 4.31 2heiA1 LEU 158 HB2 -0.04 -0.07 0.14 -0.04 1.64 1.63 2heiA1 LEU 158 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2heiA1 LEU 158 HG -0.03 0.11 0.00 -0.04 1.64 1.68 2heiA1 LEU 158 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.61 2heiA1 LEU 158 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2heiA1 PHE 159 H 0.09 0.25 0.15 -0.55 8.34 8.27 2heiA1 PHE 159 HA -0.02 0.31 0.67 -0.75 4.62 4.83 2heiA1 PHE 159 HB2 0.01 0.08 -0.07 -0.04 3.15 3.12 2heiA1 PHE 159 HB3 -0.02 0.00 0.03 -0.04 3.06 3.03 2heiA1 PHE 159 HD2 -0.03 0.10 -0.10 -0.04 7.28 7.20 2heiA1 PHE 159 HE2 -0.65 -0.06 -0.14 -0.04 7.38 6.48 2heiA1 PHE 159 HZ -0.46 -0.08 -0.10 -0.04 7.32 6.64 2heiA1 MET 160 H -0.32 0.55 0.27 -0.55 8.47 8.42 2heiA1 MET 160 HA -0.64 0.11 0.41 -0.75 4.52 3.65 2heiA1 MET 160 HB2 -0.21 -0.04 -0.05 -0.04 2.15 1.80 2heiA1 MET 160 HB3 -0.20 0.10 -0.02 -0.04 2.03 1.87 2heiA1 MET 160 HG2 -0.13 0.02 0.13 -0.04 2.63 2.61 2heiA1 MET 160 HG3 -0.13 0.03 -0.28 -0.04 2.56 2.13 2heiA1 MET 160 HE3 -0.05 0.03 -0.13 -0.04 2.10 1.91 2heiA1 GLU 161 H -0.29 0.17 0.12 -0.55 8.60 8.05 2heiA1 GLU 161 HA -0.20 0.12 0.97 -0.75 4.29 4.43 2heiA1 GLU 161 HB2 0.10 -0.00 0.13 -0.04 2.09 2.27 2heiA1 GLU 161 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2heiA1 GLU 161 HG2 0.01 0.00 0.12 -0.04 2.34 2.43 2heiA1 GLU 161 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.19 2heiA1 THR 162 H -0.13 0.65 0.19 -0.55 8.28 8.45 2heiA1 THR 162 HA -0.08 0.40 0.86 -0.75 4.39 4.82 2heiA1 THR 162 HB -0.06 -0.02 -0.18 -0.04 4.32 4.02 2heiA1 THR 162 HG23 -0.12 0.05 -0.44 -0.04 1.22 0.67 2heiA1 SER 163 H -0.07 0.76 0.06 -0.55 8.46 8.67 2heiA1 SER 163 HA -0.10 -0.07 0.76 -0.75 4.49 4.33 2heiA1 SER 163 HB2 -0.09 0.01 -0.01 -0.04 3.95 3.81 2heiA1 SER 163 HB3 -0.09 0.06 0.16 -0.04 3.93 4.01 2heiA1 ALA 164 H -0.08 0.15 0.03 -0.55 8.40 7.95 2heiA1 ALA 164 HA -0.03 0.19 0.46 -0.75 4.34 4.21 2heiA1 ALA 164 HB3 0.07 0.05 -0.12 -0.04 1.41 1.37 2heiA1 LYS 165 H -0.41 -0.08 -0.21 -0.55 8.42 7.17 2heiA1 LYS 165 HA -2.14 0.14 0.27 -0.75 4.32 1.83 2heiA1 LYS 165 HB2 -0.71 -0.04 0.06 -0.04 1.87 1.14 2heiA1 LYS 165 HB3 -0.37 -0.11 0.05 -0.04 1.79 1.32 2heiA1 LYS 165 HG2 -0.29 0.08 -0.21 -0.04 1.46 1.00 2heiA1 LYS 165 HG3 -0.61 0.04 0.01 -0.04 1.46 0.87 2heiA1 LYS 165 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.46 2heiA1 LYS 165 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 2heiA1 LYS 165 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.92 2heiA1 LYS 165 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2heiA1 THR 166 H -0.22 -0.09 -0.22 -0.55 8.28 7.20 2heiA1 THR 166 HA -0.12 0.32 0.85 -0.75 4.39 4.68 2heiA1 THR 166 HB -0.07 0.11 0.11 -0.04 4.32 4.43 2heiA1 THR 166 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 2heiA1 ALA 167 H -0.13 0.18 -0.31 -0.55 8.40 7.60 2heiA1 ALA 167 HA -0.02 0.02 0.27 -0.75 4.34 3.86 2heiA1 ALA 167 HB3 0.00 0.08 0.14 -0.04 1.41 1.59 2heiA1 MET 168 H -0.06 -0.01 -0.29 -0.55 8.47 7.56 2heiA1 MET 168 HA -0.02 0.07 0.32 -0.75 4.52 4.13 2heiA1 MET 168 HB2 -0.05 0.05 0.05 -0.04 2.15 2.16 2heiA1 MET 168 HB3 -0.05 -0.18 0.06 -0.04 2.03 1.81 2heiA1 MET 168 HG2 -0.04 0.07 -0.16 -0.04 2.63 2.46 2heiA1 MET 168 HG3 -0.03 0.07 0.00 -0.04 2.56 2.55 2heiA1 MET 168 HE3 -0.04 -0.01 -0.26 -0.04 2.10 1.75 2heiA1 ASN 169 H -0.01 0.19 0.21 -0.55 8.53 8.37 2heiA1 ASN 169 HA -0.01 0.01 0.34 -0.75 4.76 4.34 2heiA1 ASN 169 HB2 -0.06 0.20 -0.02 -0.04 2.88 2.96 2heiA1 ASN 169 HB3 -0.07 -0.02 0.11 -0.04 2.79 2.77 2heiA1 ASN 169 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 2heiA1 ASN 169 HD22 -0.06 0.59 0.08 -0.04 7.74 8.31 2heiA1 VAL 170 H 0.02 0.59 -0.38 -0.55 8.24 7.91 2heiA1 VAL 170 HA 0.02 0.03 0.20 -0.75 4.13 3.63 2heiA1 VAL 170 HB 0.09 0.10 0.06 -0.04 2.12 2.33 2heiA1 VAL 170 HG13 0.21 0.01 -0.17 -0.04 0.97 0.98 2heiA1 VAL 170 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.64 2heiA1 ASN 171 H 0.12 0.20 0.01 -0.55 8.53 8.32 2heiA1 ASN 171 HA 0.28 0.13 0.35 -0.75 4.76 4.76 2heiA1 ASN 171 HB2 0.12 -0.06 0.06 -0.04 2.88 2.97 2heiA1 ASN 171 HB3 0.20 0.07 0.02 -0.04 2.79 3.04 2heiA1 ASN 171 HD21 0.08 0.11 0.05 -0.04 7.03 7.22 2heiA1 ASN 171 HD22 0.10 -0.03 0.03 -0.04 7.74 7.79 2heiA1 ASP 172 H 0.05 -0.00 -0.53 -0.55 8.40 7.37 2heiA1 ASP 172 HA 0.05 0.09 0.30 -0.75 4.63 4.32 2heiA1 ASP 172 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 2heiA1 ASP 172 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 2heiA1 LEU 173 H -0.04 0.45 -0.29 -0.55 8.37 7.95 2heiA1 LEU 173 HA -0.13 0.04 0.42 -0.75 4.35 3.93 2heiA1 LEU 173 HB2 -0.17 0.03 0.01 -0.04 1.64 1.48 2heiA1 LEU 173 HB3 -0.31 0.08 0.03 -0.04 1.64 1.40 2heiA1 LEU 173 HG -0.45 0.02 -0.30 -0.04 1.64 0.87 2heiA1 LEU 173 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.58 2heiA1 LEU 173 HD23 -0.25 -0.02 -0.22 -0.04 0.89 0.35 2heiA1 PHE 174 H -0.05 0.36 -0.16 -0.55 8.34 7.94 2heiA1 PHE 174 HA -0.36 0.03 0.40 -0.75 4.62 3.94 2heiA1 PHE 174 HB2 -0.62 0.11 0.08 -0.04 3.15 2.68 2heiA1 PHE 174 HB3 -0.43 0.04 -0.09 -0.04 3.06 2.54 2heiA1 PHE 174 HD2 -0.95 0.14 -0.07 -0.04 7.28 6.36 2heiA1 PHE 174 HE2 -0.31 -0.03 -0.16 -0.04 7.38 6.84 2heiA1 PHE 174 HZ -0.15 -0.08 -0.18 -0.04 7.32 6.87 2heiA1 LEU 175 H 0.11 0.45 -0.21 -0.55 8.37 8.17 2heiA1 LEU 175 HA 0.19 0.07 0.45 -0.75 4.35 4.31 2heiA1 LEU 175 HB2 0.13 0.00 0.04 -0.04 1.64 1.77 2heiA1 LEU 175 HB3 0.07 0.03 0.11 -0.04 1.64 1.81 2heiA1 LEU 175 HG 0.06 0.02 -0.31 -0.04 1.64 1.37 2heiA1 LEU 175 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.95 2heiA1 LEU 175 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 2heiA1 ALA 176 H 0.00 0.48 -0.18 -0.55 8.40 8.16 2heiA1 ALA 176 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2heiA1 ALA 176 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 2heiA1 ILE 177 H -0.05 0.40 -0.31 -0.55 8.25 7.73 2heiA1 ILE 177 HA -0.04 0.04 0.32 -0.75 4.18 3.75 2heiA1 ILE 177 HB -0.10 0.09 0.05 -0.04 1.89 1.88 2heiA1 ILE 177 HG12 -0.15 0.00 -0.13 -0.04 1.49 1.17 2heiA1 ILE 177 HG13 -0.19 0.07 -0.04 -0.04 1.21 1.02 2heiA1 ILE 177 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 2heiA1 ILE 177 HD13 -0.48 -0.05 -0.19 -0.04 0.88 0.12 2heiA1 ALA 178 H 0.22 0.47 -0.22 -0.55 8.40 8.31 2heiA1 ALA 178 HA 0.16 0.01 0.33 -0.75 4.34 4.09 2heiA1 ALA 178 HB3 0.23 0.02 0.06 -0.04 1.41 1.68 2heiA1 LYS 179 H 0.06 0.45 -0.27 -0.55 8.42 8.10 2heiA1 LYS 179 HA 0.03 0.02 0.35 -0.75 4.32 3.97 2heiA1 LYS 179 HB2 0.02 0.12 0.08 -0.04 1.87 2.05 2heiA1 LYS 179 HB3 0.02 -0.05 0.01 -0.04 1.79 1.72 2heiA1 LYS 179 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 2heiA1 LYS 179 HG3 0.05 0.16 -0.00 -0.04 1.46 1.62 2heiA1 LYS 179 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2heiA1 LYS 179 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2heiA1 LYS 179 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 2heiA1 LYS 179 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 2heiA1 LYS 180 H -0.00 0.30 -0.40 -0.55 8.42 7.77 2heiA1 LYS 180 HA -0.02 0.03 0.57 -0.75 4.32 4.14 2heiA1 LYS 180 HB2 -0.03 0.07 0.13 -0.04 1.87 1.99 2heiA1 LYS 180 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.73 2heiA1 LYS 180 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2heiA1 LYS 180 HG3 -0.03 -0.09 -0.01 -0.04 1.46 1.29 2heiA1 LEU 181 H -0.06 0.24 -0.27 -0.55 8.37 7.73 2heiA1 LEU 181 HA -0.19 0.06 0.49 -0.75 4.35 3.95 2heiA1 LEU 181 HB2 -0.26 0.13 0.09 -0.04 1.64 1.56 2heiA1 LEU 181 HB3 -0.85 0.01 0.07 -0.04 1.64 0.82 2heiA1 LEU 181 HG -0.17 0.09 -0.04 -0.04 1.64 1.49 2heiA1 LEU 181 HD13 -0.29 -0.06 -0.17 -0.04 0.93 0.37 2heiA1 LEU 181 HD23 -0.41 -0.00 -0.01 -0.04 0.89 0.43 2heiA1 PRO 182 HA 0.01 0.09 0.57 -0.51 4.44 4.60 2heiA1 PRO 182 HB2 0.07 0.01 -0.03 -0.04 2.28 2.29 2heiA1 PRO 182 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2heiA1 PRO 182 HG2 0.23 -0.01 0.06 -0.04 2.03 2.27 2heiA1 PRO 182 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2heiA1 PRO 182 HD2 -0.46 0.03 0.20 -0.04 3.68 3.42 2heiA1 PRO 182 HD3 -0.13 0.18 0.20 -0.04 3.65 3.85 2heiA1 LYS 183 H 0.04 0.14 0.06 -0.55 8.42 8.11 2heiA1 LYS 183 HA 0.10 0.27 0.64 -0.75 4.32 4.57 2heiA1 LYS 183 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2heiA1 LYS 183 HB3 0.04 -0.00 0.03 -0.04 1.79 1.81 2heiA1 LYS 183 HG2 0.06 0.12 -0.25 -0.04 1.46 1.35 2heiA1 LYS 183 HG3 0.03 0.09 -0.11 -0.04 1.46 1.43 2heiA1 LYS 183 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 2heiA1 LYS 183 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 2heiA1 LYS 183 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.83 2heiA1 LYS 183 HE3 0.04 0.04 -0.11 -0.04 2.99 2.93