============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 4 0.900 41.276 81.293 98.649 -99.200 -91.000 PHE 7 1.000 34.732 71.167 94.002 -99.200 -91.000 TRP 8 1.040 37.069 75.498 84.398 -99.200 -91.000 TRP6 8 1.020 37.971 77.651 84.918 -99.200 -91.000 PHE 15 1.000 33.328 78.226 86.728 -99.200 -91.000 TYR 20 0.840 33.703 80.848 90.964 -99.200 -91.000 HIS 23 0.900 40.376 89.207 98.851 -99.200 -91.000 TYR 29 0.840 49.758 76.659 98.412 -99.200 -91.000 HIS 36 0.900 37.274 61.640 89.258 -99.200 -91.000 TYR 37 0.840 32.209 63.458 84.317 -99.200 -91.000 HIS 40 0.900 31.684 50.969 83.907 -99.200 -91.000 TYR 50 0.840 35.503 72.426 80.705 -99.200 -91.000 TYR 53 0.840 43.680 78.258 76.509 -99.200 -91.000 HIS 57 0.900 39.624 93.180 81.707 -99.200 -91.000 TYR 60 0.840 37.365 87.509 83.188 -99.200 -91.000 TRP 73 1.040 47.211 70.438 84.700 -99.200 -91.000 TRP6 73 1.020 49.565 70.222 84.754 -99.200 -91.000 HIS 82 0.900 44.525 61.073 90.505 -99.200 -91.000 PHE 91 1.000 46.669 83.135 92.373 -99.200 -91.000 PHE 94 1.000 60.140 88.699 93.842 -99.200 -91.000 PHE 97 1.000 59.885 76.198 84.513 -99.200 -91.000 PHE 103 1.000 49.900 84.238 90.034 -99.200 -91.000 HIS 107 0.900 49.166 94.673 90.650 -99.200 -91.000 TYR 109 0.840 47.689 88.399 88.994 -99.200 -91.000 TYR 110 0.840 41.269 89.193 84.838 -99.200 -91.000 TYR 111 0.840 43.817 80.732 86.721 -99.200 -91.000 HIS 117 0.900 32.906 69.330 77.356 -99.200 -91.000 HIS 119 0.900 28.332 69.065 73.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3heiJ1 ALA 18 HA 0.08 -0.06 0.11 -0.75 4.34 3.71 3heiJ1 ALA 18 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 3heiJ1 ASP 19 H 0.02 0.06 0.12 -0.55 8.40 8.06 3heiJ1 ASP 19 HA -0.05 0.17 0.63 -0.75 4.63 4.63 3heiJ1 ASP 19 HB2 -0.04 -0.08 0.13 -0.04 2.71 2.67 3heiJ1 ASP 19 HB3 -0.30 0.07 -0.04 -0.04 2.70 2.39 3heiJ1 ARG 20 H -0.12 0.20 0.09 -0.55 8.46 8.08 3heiJ1 ARG 20 HA 0.08 0.25 0.96 -0.75 4.34 4.87 3heiJ1 ARG 20 HB2 -0.07 -0.03 0.00 -0.04 1.90 1.76 3heiJ1 ARG 20 HB3 -0.03 -0.02 -0.08 -0.04 1.80 1.63 3heiJ1 ARG 20 HG2 0.02 0.06 -0.24 -0.04 1.67 1.47 3heiJ1 ARG 20 HG3 -0.05 0.04 -0.22 -0.04 1.67 1.39 3heiJ1 ARG 20 HD2 -0.25 0.05 -0.10 -0.04 3.22 2.87 3heiJ1 ARG 20 HD3 -0.13 -0.03 -0.09 -0.04 3.22 2.93 3heiJ1 HIS 21 H 0.11 0.64 0.29 -0.55 8.41 8.90 3heiJ1 HIS 21 HA -0.03 0.15 0.92 -0.75 4.63 4.92 3heiJ1 HIS 21 HB2 -0.10 -0.04 0.15 -0.04 3.26 3.23 3heiJ1 HIS 21 HB3 -0.07 0.01 -0.06 -0.04 3.20 3.04 3heiJ1 HIS 21 HD2 -0.10 0.21 -0.12 -0.04 6.97 6.91 3heiJ1 HIS 21 HE1 -0.10 0.05 0.04 -0.04 7.75 7.70 3heiJ1 THR 22 H 0.01 0.17 0.10 -0.55 8.28 8.01 3heiJ1 THR 22 HA -0.10 0.23 0.81 -0.75 4.39 4.58 3heiJ1 THR 22 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 3heiJ1 THR 22 HG23 -0.56 0.00 -0.11 -0.04 1.22 0.51 3heiJ1 VAL 23 H -0.10 0.81 0.29 -0.55 8.24 8.69 3heiJ1 VAL 23 HA 0.14 0.11 0.76 -0.75 4.13 4.39 3heiJ1 VAL 23 HB 0.08 -0.03 0.02 -0.04 2.12 2.16 3heiJ1 VAL 23 HG13 0.29 -0.01 -0.27 -0.04 0.97 0.94 3heiJ1 VAL 23 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 3heiJ1 PHE 24 H 0.38 0.16 0.02 -0.55 8.34 8.35 3heiJ1 PHE 24 HA 0.18 0.18 0.77 -0.75 4.62 4.99 3heiJ1 PHE 24 HB2 0.12 -0.06 0.15 -0.04 3.15 3.33 3heiJ1 PHE 24 HB3 0.11 0.03 -0.05 -0.04 3.06 3.11 3heiJ1 PHE 24 HD2 0.07 0.03 -0.06 -0.04 7.28 7.28 3heiJ1 PHE 24 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 3heiJ1 PHE 24 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 3heiJ1 TRP 25 H 0.39 0.81 0.18 -0.55 7.97 8.79 3heiJ1 TRP 25 HA 0.13 0.07 0.24 -0.75 4.62 4.31 3heiJ1 TRP 25 HB2 0.07 -0.03 -0.08 -0.04 3.23 3.15 3heiJ1 TRP 25 HB3 0.05 -0.00 0.10 -0.04 3.23 3.33 3heiJ1 TRP 25 HD1 -0.74 -0.04 -0.25 -0.04 7.22 6.15 3heiJ1 TRP 25 HE1 -0.58 0.00 -0.19 -0.04 10.20 9.39 3heiJ1 TRP 25 HE3 0.12 -0.02 -0.21 -0.04 7.59 7.44 3heiJ1 TRP 25 HZ2 0.07 0.14 -0.48 -0.04 7.44 7.13 3heiJ1 TRP 25 HZ3 0.13 -0.02 -0.24 -0.04 7.13 6.96 3heiJ1 TRP 25 HH2 0.32 0.01 -0.48 -0.04 7.19 7.00 3heiJ1 ASN 26 H -0.07 0.47 0.27 -0.55 8.53 8.65 3heiJ1 ASN 26 HA 0.22 0.13 0.58 -0.75 4.76 4.94 3heiJ1 ASN 26 HB2 0.16 -0.07 0.13 -0.04 2.88 3.06 3heiJ1 ASN 26 HB3 0.21 0.16 -0.22 -0.04 2.79 2.90 3heiJ1 ASN 26 HD21 0.08 0.02 -0.15 -0.04 7.03 6.94 3heiJ1 ASN 26 HD22 0.20 0.07 -0.32 -0.04 7.74 7.64 3heiJ1 SER 27 H 0.15 0.17 0.13 -0.55 8.46 8.37 3heiJ1 SER 27 HA -0.07 0.15 0.27 -0.75 4.49 4.09 3heiJ1 SER 27 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 3heiJ1 SER 27 HB3 0.18 0.03 0.08 -0.04 3.93 4.18 3heiJ1 SER 28 H 0.06 0.02 -0.27 -0.55 8.46 7.72 3heiJ1 SER 28 HA 0.03 0.27 0.84 -0.75 4.49 4.88 3heiJ1 SER 28 HB2 0.02 0.02 0.13 -0.04 3.95 4.09 3heiJ1 SER 28 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.92 3heiJ1 ASN 29 H 0.07 0.34 -0.30 -0.55 8.53 8.09 3heiJ1 ASN 29 HA 0.02 0.12 0.66 -0.75 4.76 4.81 3heiJ1 ASN 29 HB2 0.17 0.01 0.13 -0.04 2.88 3.15 3heiJ1 ASN 29 HB3 0.32 0.13 0.27 -0.04 2.79 3.47 3heiJ1 ASN 29 HD21 0.15 -0.09 0.07 -0.04 7.03 7.12 3heiJ1 ASN 29 HD22 0.42 0.56 0.21 -0.04 7.74 8.89 3heiJ1 PRO 30 HA -0.02 0.11 0.34 -0.51 4.44 4.36 3heiJ1 PRO 30 HB2 -0.08 0.00 0.02 -0.04 2.28 2.19 3heiJ1 PRO 30 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 3heiJ1 PRO 30 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 3heiJ1 PRO 30 HG3 -0.02 0.11 0.12 -0.04 2.03 2.19 3heiJ1 PRO 30 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 3heiJ1 PRO 30 HD3 -0.02 0.43 0.48 -0.04 3.65 4.50 3heiJ1 LYS 31 H -0.20 0.11 -0.33 -0.55 8.42 7.45 3heiJ1 LYS 31 HA -0.38 0.07 0.43 -0.75 4.32 3.68 3heiJ1 LYS 31 HB2 -0.80 0.03 0.05 -0.04 1.87 1.10 3heiJ1 LYS 31 HB3 -2.00 0.01 0.07 -0.04 1.79 -0.17 3heiJ1 LYS 31 HG2 -0.36 0.02 0.05 -0.04 1.46 1.13 3heiJ1 LYS 31 HG3 -0.25 -0.04 0.04 -0.04 1.46 1.17 3heiJ1 LYS 31 HD2 -0.14 -0.01 0.04 -0.04 1.69 1.54 3heiJ1 LYS 31 HD3 -0.39 0.02 0.03 -0.04 1.68 1.30 3heiJ1 LYS 31 HE2 -0.07 0.01 0.03 -0.04 2.99 2.92 3heiJ1 LYS 31 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 3heiJ1 PHE 32 H -0.01 0.57 -0.25 -0.55 8.34 8.09 3heiJ1 PHE 32 HA -0.06 0.06 0.62 -0.75 4.62 4.48 3heiJ1 PHE 32 HB2 -0.13 0.21 0.10 -0.04 3.15 3.28 3heiJ1 PHE 32 HB3 -0.13 0.02 0.15 -0.04 3.06 3.06 3heiJ1 PHE 32 HD2 -0.19 0.03 0.13 -0.04 7.28 7.20 3heiJ1 PHE 32 HE2 -0.60 0.15 -0.13 -0.04 7.38 6.75 3heiJ1 PHE 32 HZ -0.84 -0.05 -0.23 -0.04 7.32 6.15 3heiJ1 ARG 33 H -0.03 0.52 -0.32 -0.55 8.46 8.08 3heiJ1 ARG 33 HA 0.04 0.08 0.16 -0.75 4.34 3.86 3heiJ1 ARG 33 HB2 0.01 -0.03 0.10 -0.04 1.90 1.93 3heiJ1 ARG 33 HB3 -0.00 -0.00 0.16 -0.04 1.80 1.92 3heiJ1 ARG 33 HG2 -0.04 0.18 0.12 -0.04 1.67 1.88 3heiJ1 ARG 33 HG3 -0.01 -0.04 -0.16 -0.04 1.67 1.42 3heiJ1 ARG 33 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 3heiJ1 ARG 33 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.19 3heiJ1 ASN 34 H 0.00 0.09 -0.20 -0.55 8.53 7.87 3heiJ1 ASN 34 HA 0.02 0.27 0.97 -0.75 4.76 5.26 3heiJ1 ASN 34 HB2 0.01 -0.04 0.04 -0.04 2.88 2.84 3heiJ1 ASN 34 HB3 0.02 0.02 0.15 -0.04 2.79 2.95 3heiJ1 ASN 34 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 3heiJ1 ASN 34 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 3heiJ1 GLU 35 H 0.06 0.47 -0.16 -0.55 8.60 8.42 3heiJ1 GLU 35 HA 0.08 0.08 0.34 -0.75 4.29 4.04 3heiJ1 GLU 35 HB2 0.02 0.15 -0.16 -0.04 2.09 2.06 3heiJ1 GLU 35 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.11 3heiJ1 GLU 35 HG2 0.03 0.15 0.09 -0.04 2.34 2.58 3heiJ1 GLU 35 HG3 0.03 0.01 -0.11 -0.04 2.34 2.22 3heiJ1 ASP 36 H 0.07 -0.05 -0.25 -0.55 8.40 7.63 3heiJ1 ASP 36 HA 0.20 0.26 0.83 -0.75 4.63 5.16 3heiJ1 ASP 36 HB2 0.11 -0.05 0.08 -0.04 2.71 2.80 3heiJ1 ASP 36 HB3 0.09 0.13 -0.22 -0.04 2.70 2.66 3heiJ1 TYR 37 H 0.15 0.05 0.02 -0.55 8.29 7.96 3heiJ1 TYR 37 HA -0.09 -0.00 0.45 -0.75 4.56 4.17 3heiJ1 TYR 37 HB2 -0.33 0.17 0.14 -0.04 3.06 3.00 3heiJ1 TYR 37 HB3 -0.29 0.11 0.19 -0.04 2.98 2.95 3heiJ1 TYR 37 HD2 -1.04 0.04 -0.02 -0.04 7.15 6.09 3heiJ1 TYR 37 HE2 -0.35 0.00 -0.07 -0.04 6.85 6.39 3heiJ1 THR 38 H 0.18 0.19 0.32 -0.55 8.28 8.42 3heiJ1 THR 38 HA -0.07 0.26 0.95 -0.75 4.39 4.79 3heiJ1 THR 38 HB 0.03 -0.06 0.08 -0.04 4.32 4.32 3heiJ1 THR 38 HG23 -0.04 -0.03 -0.18 -0.04 1.22 0.94 3heiJ1 ILE 39 H -0.16 0.65 0.38 -0.55 8.25 8.57 3heiJ1 ILE 39 HA -0.04 0.22 1.07 -0.75 4.18 4.68 3heiJ1 ILE 39 HB -0.21 0.00 -0.00 -0.04 1.89 1.64 3heiJ1 ILE 39 HG12 -0.26 0.04 -0.07 -0.04 1.49 1.16 3heiJ1 ILE 39 HG13 -0.27 -0.07 -0.02 -0.04 1.21 0.81 3heiJ1 ILE 39 HG23 -0.17 0.00 -0.17 -0.04 0.93 0.55 3heiJ1 ILE 39 HD13 -0.28 -0.00 -0.18 -0.04 0.88 0.37 3heiJ1 HIS 40 H -0.05 0.23 0.15 -0.55 8.41 8.19 3heiJ1 HIS 40 HA -0.18 0.25 1.12 -0.75 4.63 5.07 3heiJ1 HIS 40 HB2 -0.07 0.00 -0.07 -0.04 3.26 3.08 3heiJ1 HIS 40 HB3 -0.06 -0.02 0.12 -0.04 3.20 3.20 3heiJ1 HIS 40 HD2 -0.09 0.09 -0.07 -0.04 6.97 6.87 3heiJ1 HIS 40 HE1 -0.02 -0.04 -0.09 -0.04 7.75 7.56 3heiJ1 VAL 41 H -0.48 0.79 0.38 -0.55 8.24 8.38 3heiJ1 VAL 41 HA -0.51 0.21 1.03 -0.75 4.13 4.11 3heiJ1 VAL 41 HB -0.47 0.04 0.01 -0.04 2.12 1.65 3heiJ1 VAL 41 HG13 -1.11 -0.00 -0.35 -0.04 0.97 -0.53 3heiJ1 VAL 41 HG23 -0.70 0.01 -0.31 -0.04 0.95 -0.09 3heiJ1 GLN 42 H -0.14 0.16 0.16 -0.55 8.47 8.10 3heiJ1 GLN 42 HA -0.14 0.09 1.01 -0.75 4.36 4.57 3heiJ1 GLN 42 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.13 3heiJ1 GLN 42 HB3 -0.05 0.23 -0.06 -0.04 2.02 2.10 3heiJ1 GLN 42 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 3heiJ1 GLN 42 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.26 3heiJ1 GLN 42 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 3heiJ1 GLN 42 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 3heiJ1 LEU 43 H -0.04 0.13 0.14 -0.55 8.37 8.06 3heiJ1 LEU 43 HA -0.02 0.13 0.43 -0.75 4.35 4.14 3heiJ1 LEU 43 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.73 3heiJ1 LEU 43 HB3 -0.02 -0.00 0.09 -0.04 1.64 1.67 3heiJ1 LEU 43 HG -0.03 0.02 0.06 -0.04 1.64 1.65 3heiJ1 LEU 43 HD13 0.00 0.02 -0.17 -0.04 0.93 0.75 3heiJ1 LEU 43 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 3heiJ1 ASN 44 H -0.05 0.72 0.29 -0.55 8.53 8.95 3heiJ1 ASN 44 HA -0.15 -0.04 0.17 -0.75 4.76 3.99 3heiJ1 ASN 44 HB2 -0.05 0.18 0.12 -0.04 2.88 3.09 3heiJ1 ASN 44 HB3 -0.09 -0.00 0.14 -0.04 2.79 2.79 3heiJ1 ASN 44 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 3heiJ1 ASN 44 HD22 -0.02 0.08 -0.13 -0.04 7.74 7.64 3heiJ1 ASP 45 H -0.09 0.44 -0.29 -0.55 8.40 7.91 3heiJ1 ASP 45 HA -0.02 0.11 0.73 -0.75 4.63 4.70 3heiJ1 ASP 45 HB2 -0.11 0.00 0.06 -0.04 2.71 2.62 3heiJ1 ASP 45 HB3 0.17 0.11 0.07 -0.04 2.70 3.01 3heiJ1 TYR 46 H 0.24 0.54 0.37 -0.55 8.29 8.89 3heiJ1 TYR 46 HA 0.08 0.29 1.02 -0.75 4.56 5.20 3heiJ1 TYR 46 HB2 -0.01 -0.11 -0.01 -0.04 3.06 2.89 3heiJ1 TYR 46 HB3 -0.01 -0.00 -0.16 -0.04 2.98 2.76 3heiJ1 TYR 46 HD2 -0.02 0.00 -0.21 -0.04 7.15 6.88 3heiJ1 TYR 46 HE2 -0.02 0.12 -0.06 -0.04 6.85 6.84 3heiJ1 VAL 47 H 0.19 0.68 0.30 -0.55 8.24 8.86 3heiJ1 VAL 47 HA 0.08 0.21 1.10 -0.75 4.13 4.76 3heiJ1 VAL 47 HB -0.10 -0.01 -0.05 -0.04 2.12 1.93 3heiJ1 VAL 47 HG13 0.25 -0.00 -0.02 -0.04 0.97 1.16 3heiJ1 VAL 47 HG23 -0.05 0.00 -0.26 -0.04 0.95 0.60 3heiJ1 ASP 48 H -0.00 0.84 0.20 -0.55 8.40 8.89 3heiJ1 ASP 48 HA -0.06 0.21 0.90 -0.75 4.63 4.92 3heiJ1 ASP 48 HB2 -0.09 -0.04 0.03 -0.04 2.71 2.57 3heiJ1 ASP 48 HB3 -0.10 0.03 -0.10 -0.04 2.70 2.48 3heiJ1 ILE 49 H -0.09 0.73 0.23 -0.55 8.25 8.56 3heiJ1 ILE 49 HA 0.03 0.18 0.81 -0.75 4.18 4.44 3heiJ1 ILE 49 HB -0.12 -0.07 0.14 -0.04 1.89 1.80 3heiJ1 ILE 49 HG12 0.01 0.00 -0.11 -0.04 1.49 1.34 3heiJ1 ILE 49 HG13 -0.14 0.01 -0.12 -0.04 1.21 0.91 3heiJ1 ILE 49 HG23 0.09 0.00 -0.19 -0.04 0.93 0.79 3heiJ1 ILE 49 HD13 -0.60 -0.01 -0.12 -0.04 0.88 0.11 3heiJ1 ILE 50 H -0.02 0.72 0.36 -0.55 8.25 8.75 3heiJ1 ILE 50 HA -0.01 0.17 0.73 -0.75 4.18 4.32 3heiJ1 ILE 50 HB -0.25 -0.11 0.11 -0.04 1.89 1.60 3heiJ1 ILE 50 HG12 -0.39 0.12 -0.12 -0.04 1.49 1.05 3heiJ1 ILE 50 HG13 -0.60 -0.04 -0.11 -0.04 1.21 0.41 3heiJ1 ILE 50 HG23 0.09 0.05 -0.11 -0.04 0.93 0.92 3heiJ1 ILE 50 HD13 -0.12 0.00 -0.31 -0.04 0.88 0.41 3heiJ1 CYS 51 H 0.10 0.71 0.24 -0.55 8.50 9.01 3heiJ1 CYS 51 HA 0.24 0.07 0.43 -0.75 4.58 4.57 3heiJ1 CYS 51 HB2 0.16 -0.02 0.11 -0.04 2.97 3.18 3heiJ1 CYS 51 HB3 0.19 0.02 0.11 -0.04 2.97 3.24 3heiJ1 PRO 52 HA 0.08 -0.01 0.46 -0.51 4.44 4.46 3heiJ1 PRO 52 HB2 0.25 0.19 0.06 -0.04 2.28 2.74 3heiJ1 PRO 52 HB3 0.16 -0.10 0.12 -0.04 2.02 2.17 3heiJ1 PRO 52 HG2 0.36 -0.07 -0.05 -0.04 2.03 2.22 3heiJ1 PRO 52 HG3 0.43 0.11 0.22 -0.04 2.03 2.74 3heiJ1 PRO 52 HD2 0.29 0.01 0.19 -0.04 3.68 4.13 3heiJ1 PRO 52 HD3 0.43 0.21 0.26 -0.04 3.65 4.51 3heiJ1 HIS 53 H -0.23 0.20 0.21 -0.55 8.41 8.04 3heiJ1 HIS 53 HA 0.02 0.32 0.87 -0.75 4.63 5.08 3heiJ1 HIS 53 HB2 -0.00 0.04 -0.21 -0.04 3.26 3.05 3heiJ1 HIS 53 HB3 -0.05 -0.07 -0.02 -0.04 3.20 3.02 3heiJ1 HIS 53 HD2 -0.01 0.02 -0.13 -0.04 6.97 6.79 3heiJ1 HIS 53 HE1 -0.04 -0.02 -0.19 -0.04 7.75 7.45 3heiJ1 TYR 54 H -0.54 0.65 0.25 -0.55 8.29 8.10 3heiJ1 TYR 54 HA -0.14 0.08 0.89 -0.75 4.56 4.63 3heiJ1 TYR 54 HB2 -0.17 0.03 -0.08 -0.04 3.06 2.80 3heiJ1 TYR 54 HB3 -0.12 0.02 -0.09 -0.04 2.98 2.75 3heiJ1 TYR 54 HD2 -0.08 0.07 -0.13 -0.04 7.15 6.98 3heiJ1 TYR 54 HE2 -0.05 0.07 -0.08 -0.04 6.85 6.76 3heiJ1 GLU 55 H -0.04 0.10 0.07 -0.55 8.60 8.18 3heiJ1 GLU 55 HA -0.03 0.08 0.57 -0.75 4.29 4.16 3heiJ1 GLU 55 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 3heiJ1 GLU 55 HB3 0.02 0.04 0.00 -0.04 1.99 2.02 3heiJ1 GLU 55 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.27 3heiJ1 GLU 55 HG3 0.04 0.03 0.07 -0.04 2.34 2.43 3heiJ1 ASP 56 H 0.00 0.11 0.12 -0.55 8.40 8.08 3heiJ1 ASP 56 HA -0.09 0.09 0.13 -0.75 4.63 4.02 3heiJ1 ASP 56 HB2 0.07 -0.02 -0.00 -0.04 2.71 2.72 3heiJ1 ASP 56 HB3 -0.04 0.01 0.09 -0.04 2.70 2.72 3heiJ1 HIS 57 H 0.10 0.13 -0.07 -0.55 8.41 8.02 3heiJ1 HIS 57 HA -0.01 0.11 0.69 -0.75 4.63 4.67 3heiJ1 HIS 57 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.27 3heiJ1 HIS 57 HB3 -0.00 -0.01 0.00 -0.04 3.20 3.15 3heiJ1 HIS 57 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 3heiJ1 HIS 57 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 3heiJ1 SER 58 H 0.03 0.09 -0.03 -0.55 8.46 8.01 3heiJ1 SER 58 HA 0.04 0.01 0.39 -0.75 4.49 4.18 3heiJ1 SER 58 HB2 0.05 -0.06 0.05 -0.04 3.95 3.94 3heiJ1 SER 58 HB3 0.05 0.26 0.04 -0.04 3.93 4.24 3heiJ1 VAL 59 H -0.01 0.36 0.08 -0.55 8.24 8.12 3heiJ1 VAL 59 HA -0.02 0.11 0.68 -0.75 4.13 4.15 3heiJ1 VAL 59 HB -0.00 -0.01 -0.02 -0.04 2.12 2.04 3heiJ1 VAL 59 HG13 -0.23 0.03 -0.26 -0.04 0.97 0.47 3heiJ1 VAL 59 HG23 0.05 0.01 -0.06 -0.04 0.95 0.92 3heiJ1 ALA 60 H -0.06 0.13 0.07 -0.55 8.40 7.99 3heiJ1 ALA 60 HA -0.07 0.10 0.42 -0.75 4.34 4.03 3heiJ1 ALA 60 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 3heiJ1 ASP 61 H -0.09 0.15 0.17 -0.55 8.40 8.08 3heiJ1 ASP 61 HA -0.16 0.14 0.37 -0.75 4.63 4.22 3heiJ1 ASP 61 HB2 -0.07 -0.06 0.14 -0.04 2.71 2.68 3heiJ1 ASP 61 HB3 -0.08 0.06 0.01 -0.04 2.70 2.65 3heiJ1 ALA 62 H -0.08 0.03 -0.20 -0.55 8.40 7.60 3heiJ1 ALA 62 HA -0.08 0.13 0.29 -0.75 4.34 3.92 3heiJ1 ALA 62 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 3heiJ1 ALA 63 H -0.15 0.26 -0.53 -0.55 8.40 7.43 3heiJ1 ALA 63 HA -0.17 0.15 0.59 -0.75 4.34 4.15 3heiJ1 ALA 63 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.26 3heiJ1 MET 64 H -0.29 0.45 -0.26 -0.55 8.47 7.82 3heiJ1 MET 64 HA -0.89 -0.01 0.56 -0.75 4.52 3.42 3heiJ1 MET 64 HB2 -0.30 0.06 0.07 -0.04 2.15 1.94 3heiJ1 MET 64 HB3 -0.52 -0.01 -0.08 -0.04 2.03 1.39 3heiJ1 MET 64 HG2 -1.15 -0.05 -0.16 -0.04 2.63 1.22 3heiJ1 MET 64 HG3 -0.42 0.12 -0.07 -0.04 2.56 2.15 3heiJ1 MET 64 HE3 -0.13 0.02 0.01 -0.04 2.10 1.96 3heiJ1 GLU 65 H -0.02 0.08 0.16 -0.55 8.60 8.26 3heiJ1 GLU 65 HA -1.20 0.03 0.50 -0.75 4.29 2.87 3heiJ1 GLU 65 HB2 0.06 -0.02 0.16 -0.04 2.09 2.24 3heiJ1 GLU 65 HB3 -0.39 0.01 0.04 -0.04 1.99 1.61 3heiJ1 GLU 65 HG2 -0.59 0.07 0.04 -0.04 2.34 1.81 3heiJ1 GLU 65 HG3 -0.07 0.07 0.12 -0.04 2.34 2.42 3heiJ1 GLN 66 H -0.06 0.06 0.35 -0.55 8.47 8.27 3heiJ1 GLN 66 HA -0.03 0.29 0.87 -0.75 4.36 4.74 3heiJ1 GLN 66 HB2 -0.02 -0.21 0.08 -0.04 2.15 1.96 3heiJ1 GLN 66 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 3heiJ1 GLN 66 HG2 0.00 0.07 -0.06 -0.04 2.40 2.37 3heiJ1 GLN 66 HG3 -0.06 0.08 -0.48 -0.04 2.39 1.89 3heiJ1 GLN 66 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 3heiJ1 GLN 66 HE22 -0.05 0.10 -0.09 -0.04 7.69 7.61 3heiJ1 TYR 67 H 0.11 0.38 0.32 -0.55 8.29 8.54 3heiJ1 TYR 67 HA 0.12 0.21 1.16 -0.75 4.56 5.30 3heiJ1 TYR 67 HB2 0.01 -0.05 -0.03 -0.04 3.06 2.94 3heiJ1 TYR 67 HB3 0.03 0.13 -0.13 -0.04 2.98 2.96 3heiJ1 TYR 67 HD2 0.25 0.06 -0.24 -0.04 7.15 7.18 3heiJ1 TYR 67 HE2 0.25 0.04 -0.06 -0.04 6.85 7.04 3heiJ1 ILE 68 H 0.18 0.75 0.34 -0.55 8.25 8.96 3heiJ1 ILE 68 HA -0.07 0.11 0.97 -0.75 4.18 4.43 3heiJ1 ILE 68 HB 0.12 -0.04 0.16 -0.04 1.89 2.09 3heiJ1 ILE 68 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.42 3heiJ1 ILE 68 HG13 0.03 -0.07 -0.09 -0.04 1.21 1.04 3heiJ1 ILE 68 HG23 -0.49 0.01 -0.05 -0.04 0.93 0.36 3heiJ1 ILE 68 HD13 0.09 0.01 -0.05 -0.04 0.88 0.90 3heiJ1 LEU 69 H -0.15 0.69 0.33 -0.55 8.37 8.70 3heiJ1 LEU 69 HA -0.15 0.30 1.10 -0.75 4.35 4.84 3heiJ1 LEU 69 HB2 -0.06 -0.12 0.06 -0.04 1.64 1.48 3heiJ1 LEU 69 HB3 -0.23 0.06 -0.04 -0.04 1.64 1.38 3heiJ1 LEU 69 HG -0.16 -0.06 -0.22 -0.04 1.64 1.16 3heiJ1 LEU 69 HD13 -0.20 -0.00 -0.18 -0.04 0.93 0.50 3heiJ1 LEU 69 HD23 -1.11 0.02 -0.21 -0.04 0.89 -0.45 3heiJ1 TYR 70 H 0.21 0.76 0.39 -0.55 8.29 9.10 3heiJ1 TYR 70 HA 0.09 0.21 1.10 -0.75 4.56 5.20 3heiJ1 TYR 70 HB2 0.11 -0.05 -0.06 -0.04 3.06 3.02 3heiJ1 TYR 70 HB3 0.08 0.03 -0.19 -0.04 2.98 2.86 3heiJ1 TYR 70 HD2 0.07 0.07 -0.39 -0.04 7.15 6.85 3heiJ1 TYR 70 HE2 0.06 -0.03 -0.15 -0.04 6.85 6.68 3heiJ1 LEU 71 H 0.17 0.58 0.23 -0.55 8.37 8.79 3heiJ1 LEU 71 HA -0.11 0.24 0.98 -0.75 4.35 4.70 3heiJ1 LEU 71 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 3heiJ1 LEU 71 HB3 0.06 0.06 0.19 -0.04 1.64 1.91 3heiJ1 LEU 71 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 3heiJ1 LEU 71 HD13 -0.39 0.06 0.02 -0.04 0.93 0.58 3heiJ1 LEU 71 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3heiJ1 VAL 72 H 0.11 0.62 0.26 -0.55 8.24 8.68 3heiJ1 VAL 72 HA 0.10 0.16 0.90 -0.75 4.13 4.53 3heiJ1 VAL 72 HB 0.08 -0.14 0.02 -0.04 2.12 2.04 3heiJ1 VAL 72 HG13 0.13 -0.00 -0.43 -0.04 0.97 0.64 3heiJ1 VAL 72 HG23 0.20 0.06 -0.37 -0.04 0.95 0.80 3heiJ1 GLU 73 H 0.06 0.06 0.14 -0.55 8.60 8.32 3heiJ1 GLU 73 HA 0.14 0.25 0.76 -0.75 4.29 4.68 3heiJ1 GLU 73 HB2 0.03 -0.07 0.10 -0.04 2.09 2.11 3heiJ1 GLU 73 HB3 0.05 -0.06 0.18 -0.04 1.99 2.11 3heiJ1 GLU 73 HG2 0.05 0.00 0.05 -0.04 2.34 2.40 3heiJ1 GLU 73 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 3heiJ1 HIS 74 H 0.06 0.19 0.15 -0.55 8.41 8.26 3heiJ1 HIS 74 HA -0.89 0.13 0.26 -0.75 4.63 3.38 3heiJ1 HIS 74 HB2 -0.25 0.07 0.10 -0.04 3.26 3.14 3heiJ1 HIS 74 HB3 -0.12 -0.03 0.12 -0.04 3.20 3.13 3heiJ1 HIS 74 HD2 -0.69 0.03 -0.04 -0.04 6.97 6.23 3heiJ1 HIS 74 HE1 -0.00 0.03 -0.06 -0.04 7.75 7.67 3heiJ1 GLU 75 H -0.04 0.08 -0.10 -0.55 8.60 8.00 3heiJ1 GLU 75 HA -0.18 0.10 0.34 -0.75 4.29 3.79 3heiJ1 GLU 75 HB2 -0.04 0.03 -0.08 -0.04 2.09 1.97 3heiJ1 GLU 75 HB3 -0.04 0.07 0.04 -0.04 1.99 2.02 3heiJ1 GLU 75 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 3heiJ1 GLU 75 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 3heiJ1 GLU 76 H -0.05 0.04 -0.33 -0.55 8.60 7.71 3heiJ1 GLU 76 HA -0.05 0.16 0.44 -0.75 4.29 4.09 3heiJ1 GLU 76 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 3heiJ1 GLU 76 HB3 -0.00 0.07 -0.17 -0.04 1.99 1.84 3heiJ1 GLU 76 HG2 -0.01 -0.23 0.09 -0.04 2.34 2.15 3heiJ1 GLU 76 HG3 -0.03 0.16 -0.01 -0.04 2.34 2.43 3heiJ1 TYR 77 H -0.03 0.38 -0.22 -0.55 8.29 7.87 3heiJ1 TYR 77 HA 0.01 0.04 0.37 -0.75 4.56 4.22 3heiJ1 TYR 77 HB2 -0.04 -0.05 -0.09 -0.04 3.06 2.84 3heiJ1 TYR 77 HB3 -0.54 0.06 0.10 -0.04 2.98 2.57 3heiJ1 TYR 77 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 3heiJ1 TYR 77 HE2 0.22 -0.06 -0.25 -0.04 6.85 6.73 3heiJ1 GLN 78 H -0.24 0.60 -0.08 -0.55 8.47 8.20 3heiJ1 GLN 78 HA -0.20 0.07 0.38 -0.75 4.36 3.85 3heiJ1 GLN 78 HB2 -0.25 0.02 0.10 -0.04 2.15 1.98 3heiJ1 GLN 78 HB3 -0.11 -0.01 -0.09 -0.04 2.02 1.77 3heiJ1 GLN 78 HG2 -0.31 -0.01 -0.01 -0.04 2.40 2.02 3heiJ1 GLN 78 HG3 -0.21 -0.08 -0.04 -0.04 2.39 2.02 3heiJ1 GLN 78 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 3heiJ1 GLN 78 HE22 0.06 -0.04 -0.03 -0.04 7.69 7.65 3heiJ1 LEU 79 H -0.10 0.42 -0.18 -0.55 8.37 7.96 3heiJ1 LEU 79 HA -0.06 0.08 0.68 -0.75 4.35 4.30 3heiJ1 LEU 79 HB2 -0.05 0.03 0.04 -0.04 1.64 1.61 3heiJ1 LEU 79 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.57 3heiJ1 LEU 79 HG -0.06 0.20 0.06 -0.04 1.64 1.80 3heiJ1 LEU 79 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 3heiJ1 LEU 79 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 3heiJ1 CYS 80 H -0.11 0.30 -0.54 -0.55 8.50 7.60 3heiJ1 CYS 80 HA -0.03 -0.03 0.29 -0.75 4.58 4.06 3heiJ1 CYS 80 HB2 -0.07 0.02 -0.18 -0.04 2.97 2.71 3heiJ1 CYS 80 HB3 -0.02 0.04 0.22 -0.04 2.97 3.17 3heiJ1 GLN 81 H -0.05 0.44 -0.15 -0.55 8.47 8.17 3heiJ1 GLN 81 HA -0.08 0.15 0.66 -0.75 4.36 4.33 3heiJ1 GLN 81 HB2 -0.04 0.17 -0.32 -0.04 2.15 1.92 3heiJ1 GLN 81 HB3 -0.05 -0.12 -0.11 -0.04 2.02 1.70 3heiJ1 GLN 81 HG2 -0.04 -0.09 -0.09 -0.04 2.40 2.14 3heiJ1 GLN 81 HG3 -0.07 0.14 -0.12 -0.04 2.39 2.30 3heiJ1 GLN 81 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 3heiJ1 GLN 81 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 3heiJ1 PRO 82 HA -0.14 -0.01 0.45 -0.51 4.44 4.24 3heiJ1 PRO 82 HB2 -0.29 -0.03 -0.14 -0.04 2.28 1.79 3heiJ1 PRO 82 HB3 -0.87 0.04 -0.07 -0.04 2.02 1.08 3heiJ1 PRO 82 HG2 -0.29 0.02 -0.07 -0.04 2.03 1.65 3heiJ1 PRO 82 HG3 -1.11 0.05 -0.10 -0.04 2.03 0.83 3heiJ1 PRO 82 HD2 -0.19 0.15 0.13 -0.04 3.68 3.73 3heiJ1 PRO 82 HD3 -0.36 0.19 -0.06 -0.04 3.65 3.37 3heiJ1 GLN 83 H -0.03 0.06 0.16 -0.55 8.47 8.11 3heiJ1 GLN 83 HA -0.03 0.22 0.68 -0.75 4.36 4.48 3heiJ1 GLN 83 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 3heiJ1 GLN 83 HB3 0.00 -0.07 0.14 -0.04 2.02 2.05 3heiJ1 GLN 83 HG2 0.01 -0.00 -0.40 -0.04 2.40 1.97 3heiJ1 GLN 83 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 3heiJ1 GLN 83 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 3heiJ1 GLN 83 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 3heiJ1 SER 84 H 0.02 0.14 0.06 -0.55 8.46 8.13 3heiJ1 SER 84 HA 0.03 0.19 0.22 -0.75 4.49 4.18 3heiJ1 SER 84 HB2 0.03 -0.02 0.21 -0.04 3.95 4.13 3heiJ1 SER 84 HB3 0.02 0.24 -0.10 -0.04 3.93 4.04 3heiJ1 LYS 85 H 0.06 0.24 0.13 -0.55 8.42 8.29 3heiJ1 LYS 85 HA 0.18 0.11 0.41 -0.75 4.32 4.27 3heiJ1 LYS 85 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 3heiJ1 LYS 85 HB3 0.05 0.04 0.05 -0.04 1.79 1.88 3heiJ1 LYS 85 HG2 0.04 0.03 0.06 -0.04 1.46 1.55 3heiJ1 LYS 85 HG3 0.09 0.00 0.08 -0.04 1.46 1.59 3heiJ1 LYS 85 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 3heiJ1 LYS 85 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 3heiJ1 LYS 85 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 3heiJ1 LYS 85 HE3 0.03 0.01 0.00 -0.04 2.99 2.98 3heiJ1 ASP 86 H 0.06 0.00 -0.36 -0.55 8.40 7.55 3heiJ1 ASP 86 HA 0.05 0.11 0.33 -0.75 4.63 4.35 3heiJ1 ASP 86 HB2 0.04 -0.06 -0.03 -0.04 2.71 2.63 3heiJ1 ASP 86 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 3heiJ1 GLN 87 H 0.14 0.38 -0.52 -0.55 8.47 7.93 3heiJ1 GLN 87 HA 0.11 0.27 0.89 -0.75 4.36 4.88 3heiJ1 GLN 87 HB2 0.25 -0.00 0.05 -0.04 2.15 2.41 3heiJ1 GLN 87 HB3 0.20 0.13 0.16 -0.04 2.02 2.46 3heiJ1 GLN 87 HG2 0.08 0.12 0.02 -0.04 2.40 2.58 3heiJ1 GLN 87 HG3 0.08 -0.12 -0.07 -0.04 2.39 2.24 3heiJ1 GLN 87 HE21 0.04 -0.14 0.11 -0.04 6.97 6.94 3heiJ1 GLN 87 HE22 0.06 0.12 0.09 -0.04 7.69 7.92 3heiJ1 VAL 88 H 0.12 0.41 -0.17 -0.55 8.24 8.06 3heiJ1 VAL 88 HA -0.39 0.04 0.53 -0.75 4.13 3.55 3heiJ1 VAL 88 HB -0.02 0.08 0.12 -0.04 2.12 2.26 3heiJ1 VAL 88 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.60 3heiJ1 VAL 88 HG23 -0.12 -0.03 0.07 -0.04 0.95 0.82 3heiJ1 ARG 89 H -0.10 0.82 0.55 -0.55 8.46 9.18 3heiJ1 ARG 89 HA 0.14 0.22 0.91 -0.75 4.34 4.86 3heiJ1 ARG 89 HB2 0.15 -0.04 -0.04 -0.04 1.90 1.92 3heiJ1 ARG 89 HB3 0.12 -0.03 -0.20 -0.04 1.80 1.65 3heiJ1 ARG 89 HG2 0.30 -0.05 -0.15 -0.04 1.67 1.73 3heiJ1 ARG 89 HG3 0.16 -0.02 -0.25 -0.04 1.67 1.52 3heiJ1 ARG 89 HD2 0.14 0.10 0.10 -0.04 3.22 3.52 3heiJ1 ARG 89 HD3 0.15 -0.01 -0.00 -0.04 3.22 3.31 3heiJ1 TRP 90 H 0.05 0.38 0.31 -0.55 7.97 8.17 3heiJ1 TRP 90 HA -0.05 0.11 0.35 -0.75 4.62 4.27 3heiJ1 TRP 90 HB2 -0.05 0.09 -0.20 -0.04 3.23 3.03 3heiJ1 TRP 90 HB3 -0.09 -0.07 -0.15 -0.04 3.23 2.88 3heiJ1 TRP 90 HD1 -0.03 -0.04 -0.24 -0.04 7.22 6.87 3heiJ1 TRP 90 HE1 -0.00 -0.05 0.01 -0.04 10.20 10.13 3heiJ1 TRP 90 HE3 -0.02 0.32 0.21 -0.04 7.59 8.06 3heiJ1 TRP 90 HZ2 -0.01 -0.02 0.06 -0.04 7.44 7.43 3heiJ1 TRP 90 HZ3 -0.01 0.01 0.04 -0.04 7.13 7.13 3heiJ1 TRP 90 HH2 -0.02 -0.02 0.04 -0.04 7.19 7.15 3heiJ1 GLN 91 H -0.79 0.22 0.16 -0.55 8.47 7.52 3heiJ1 GLN 91 HA -0.08 0.23 1.15 -0.75 4.36 4.90 3heiJ1 GLN 91 HB2 -0.27 -0.04 0.11 -0.04 2.15 1.92 3heiJ1 GLN 91 HB3 -0.11 0.07 0.00 -0.04 2.02 1.94 3heiJ1 GLN 91 HG2 -0.15 0.04 0.02 -0.04 2.40 2.27 3heiJ1 GLN 91 HG3 -0.24 -0.05 -0.19 -0.04 2.39 1.88 3heiJ1 GLN 91 HE21 -0.11 0.01 -0.02 -0.04 6.97 6.81 3heiJ1 GLN 91 HE22 -0.20 -0.02 -0.02 -0.04 7.69 7.41 3heiJ1 CYS 92 H 0.05 0.79 0.23 -0.55 8.50 9.03 3heiJ1 CYS 92 HA 0.14 0.09 0.71 -0.75 4.58 4.77 3heiJ1 CYS 92 HB2 0.20 -0.22 0.36 -0.04 2.97 3.27 3heiJ1 CYS 92 HB3 0.19 0.10 0.21 -0.04 2.97 3.43 3heiJ1 ASN 93 H 0.01 0.34 -0.10 -0.55 8.53 8.23 3heiJ1 ASN 93 HA 0.00 0.17 0.70 -0.75 4.76 4.88 3heiJ1 ASN 93 HB2 -0.04 0.02 0.11 -0.04 2.88 2.93 3heiJ1 ASN 93 HB3 -0.05 -0.02 -0.17 -0.04 2.79 2.50 3heiJ1 ASN 93 HD21 -0.17 0.01 0.00 -0.04 7.03 6.83 3heiJ1 ASN 93 HD22 -0.11 0.00 -0.01 -0.04 7.74 7.58 3heiJ1 ARG 94 H 0.08 0.10 -0.17 -0.55 8.46 7.92 3heiJ1 ARG 94 HA 0.05 0.24 0.93 -0.75 4.34 4.81 3heiJ1 ARG 94 HB2 0.13 -0.01 0.20 -0.04 1.90 2.18 3heiJ1 ARG 94 HB3 0.11 -0.05 0.17 -0.04 1.80 1.99 3heiJ1 ARG 94 HG2 0.04 0.15 -0.16 -0.04 1.67 1.66 3heiJ1 ARG 94 HG3 0.05 -0.09 -0.21 -0.04 1.67 1.38 3heiJ1 ARG 94 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 3heiJ1 ARG 94 HD3 0.16 0.00 0.03 -0.04 3.22 3.37 3heiJ1 PRO 95 HA 0.18 0.31 0.27 -0.51 4.44 4.70 3heiJ1 PRO 95 HB2 0.09 -0.02 -0.14 -0.04 2.28 2.18 3heiJ1 PRO 95 HB3 0.14 0.18 -0.07 -0.04 2.02 2.23 3heiJ1 PRO 95 HG2 -0.02 -0.03 -0.04 -0.04 2.03 1.91 3heiJ1 PRO 95 HG3 -0.04 0.10 -0.11 -0.04 2.03 1.95 3heiJ1 PRO 95 HD2 0.02 0.21 -0.23 -0.04 3.68 3.63 3heiJ1 PRO 95 HD3 0.04 0.11 -0.20 -0.04 3.65 3.55 3heiJ1 SER 96 H 0.04 0.05 -0.32 -0.55 8.46 7.68 3heiJ1 SER 96 HA -0.16 0.37 1.14 -0.75 4.49 5.09 3heiJ1 SER 96 HB2 -0.06 -0.00 0.13 -0.04 3.95 3.97 3heiJ1 SER 96 HB3 -0.06 0.04 -0.13 -0.04 3.93 3.74 3heiJ1 ALA 97 H 0.18 0.38 -0.24 -0.55 8.40 8.18 3heiJ1 ALA 97 HA 0.09 -0.06 0.24 -0.75 4.34 3.87 3heiJ1 ALA 97 HB3 0.06 0.06 0.12 -0.04 1.41 1.61 3heiJ1 LYS 98 H 0.09 0.06 0.20 -0.55 8.42 8.21 3heiJ1 LYS 98 HA 0.07 0.12 0.49 -0.75 4.32 4.25 3heiJ1 LYS 98 HB2 0.09 -0.07 0.14 -0.04 1.87 1.99 3heiJ1 LYS 98 HB3 0.06 0.02 0.02 -0.04 1.79 1.85 3heiJ1 LYS 98 HG2 0.05 0.05 0.11 -0.04 1.46 1.63 3heiJ1 LYS 98 HG3 0.06 -0.03 0.11 -0.04 1.46 1.56 3heiJ1 LYS 98 HD2 0.05 -0.01 0.03 -0.04 1.69 1.71 3heiJ1 LYS 98 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 3heiJ1 LYS 98 HE2 0.03 0.01 0.03 -0.04 2.99 3.03 3heiJ1 LYS 98 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 3heiJ1 HIS 99 H 0.15 0.02 -0.17 -0.55 8.41 7.86 3heiJ1 HIS 99 HA 0.01 0.04 0.23 -0.75 4.63 4.17 3heiJ1 HIS 99 HB2 0.00 -0.00 0.05 -0.04 3.26 3.27 3heiJ1 HIS 99 HB3 0.02 -0.08 0.05 -0.04 3.20 3.14 3heiJ1 HIS 99 HD2 -0.03 -0.04 -0.31 -0.04 6.97 6.55 3heiJ1 HIS 99 HE1 0.05 -0.09 -0.11 -0.04 7.75 7.55 3heiJ1 GLY 100 H -0.38 0.28 -0.59 -0.55 8.43 7.19 3heiJ1 GLY 100 HA2 -0.55 0.01 0.21 -0.51 4.01 3.17 3heiJ1 GLY 100 HA3 -0.33 0.18 0.72 -0.51 4.01 4.07 3heiJ1 PRO 101 HA -0.22 0.06 0.36 -0.51 4.44 4.13 3heiJ1 PRO 101 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.13 3heiJ1 PRO 101 HB3 0.03 0.21 0.01 -0.04 2.02 2.23 3heiJ1 PRO 101 HG2 -0.04 -0.00 0.00 -0.04 2.03 1.95 3heiJ1 PRO 101 HG3 -0.03 0.03 0.01 -0.04 2.03 1.99 3heiJ1 PRO 101 HD2 -0.20 0.12 0.13 -0.04 3.68 3.69 3heiJ1 PRO 101 HD3 -0.40 0.09 0.11 -0.04 3.65 3.40 3heiJ1 GLU 102 H 0.08 0.15 0.17 -0.55 8.60 8.46 3heiJ1 GLU 102 HA 0.22 0.08 0.65 -0.75 4.29 4.48 3heiJ1 GLU 102 HB2 0.18 0.01 0.19 -0.04 2.09 2.43 3heiJ1 GLU 102 HB3 0.18 -0.06 0.12 -0.04 1.99 2.19 3heiJ1 GLU 102 HG2 0.27 -0.02 0.10 -0.04 2.34 2.65 3heiJ1 GLU 102 HG3 0.41 0.04 -0.13 -0.04 2.34 2.62 3heiJ1 LYS 103 H 0.12 0.23 0.13 -0.55 8.42 8.34 3heiJ1 LYS 103 HA -0.01 0.35 0.86 -0.75 4.32 4.76 3heiJ1 LYS 103 HB2 -0.01 0.08 -0.32 -0.04 1.87 1.58 3heiJ1 LYS 103 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 3heiJ1 LYS 103 HG2 -0.11 -0.09 -0.36 -0.04 1.46 0.85 3heiJ1 LYS 103 HG3 -0.09 0.03 -0.28 -0.04 1.46 1.09 3heiJ1 LYS 103 HD2 -0.08 -0.04 -0.16 -0.04 1.69 1.36 3heiJ1 LYS 103 HD3 -0.05 0.04 -0.15 -0.04 1.68 1.47 3heiJ1 LYS 103 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.84 3heiJ1 LYS 103 HE3 -0.09 -0.04 -0.11 -0.04 2.99 2.71 3heiJ1 LEU 104 H -0.12 0.56 0.21 -0.55 8.37 8.47 3heiJ1 LEU 104 HA -0.64 0.17 0.76 -0.75 4.35 3.88 3heiJ1 LEU 104 HB2 -0.32 -0.02 0.01 -0.04 1.64 1.27 3heiJ1 LEU 104 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.48 3heiJ1 LEU 104 HG -0.31 0.07 -0.33 -0.04 1.64 1.02 3heiJ1 LEU 104 HD13 -0.63 0.02 -0.01 -0.04 0.93 0.27 3heiJ1 LEU 104 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.55 3heiJ1 SER 105 H -0.29 0.22 -0.06 -0.55 8.46 7.78 3heiJ1 SER 105 HA -0.07 0.28 0.92 -0.75 4.49 4.87 3heiJ1 SER 105 HB2 -0.13 -0.01 0.12 -0.04 3.95 3.90 3heiJ1 SER 105 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 3heiJ1 GLU 106 H -0.01 0.58 0.20 -0.55 8.60 8.83 3heiJ1 GLU 106 HA -0.05 0.16 0.92 -0.75 4.29 4.57 3heiJ1 GLU 106 HB2 -0.00 0.00 -0.03 -0.04 2.09 2.02 3heiJ1 GLU 106 HB3 0.09 -0.06 0.08 -0.04 1.99 2.05 3heiJ1 GLU 106 HG2 -0.80 -0.04 -0.20 -0.04 2.34 1.25 3heiJ1 GLU 106 HG3 -0.47 0.11 -0.29 -0.04 2.34 1.64 3heiJ1 LYS 107 H -0.07 0.21 0.13 -0.55 8.42 8.13 3heiJ1 LYS 107 HA -0.23 0.26 0.94 -0.75 4.32 4.54 3heiJ1 LYS 107 HB2 -0.14 0.01 -0.04 -0.04 1.87 1.65 3heiJ1 LYS 107 HB3 -0.10 -0.04 0.12 -0.04 1.79 1.73 3heiJ1 LYS 107 HG2 -0.27 -0.10 -0.35 -0.04 1.46 0.70 3heiJ1 LYS 107 HG3 -0.91 0.19 -0.19 -0.04 1.46 0.51 3heiJ1 LYS 107 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.49 3heiJ1 LYS 107 HD3 -0.11 -0.07 -0.04 -0.04 1.68 1.42 3heiJ1 LYS 107 HE2 -0.20 -0.08 0.00 -0.04 2.99 2.67 3heiJ1 LYS 107 HE3 -0.45 0.19 -0.01 -0.04 2.99 2.67 3heiJ1 PHE 108 H -0.02 0.81 0.11 -0.55 8.34 8.68 3heiJ1 PHE 108 HA -0.63 0.14 0.51 -0.75 4.62 3.88 3heiJ1 PHE 108 HB2 -0.33 0.15 0.09 -0.04 3.15 3.02 3heiJ1 PHE 108 HB3 -0.35 -0.08 0.03 -0.04 3.06 2.62 3heiJ1 PHE 108 HD2 -0.56 0.05 -0.20 -0.04 7.28 6.53 3heiJ1 PHE 108 HE2 -0.31 -0.01 -0.16 -0.04 7.38 6.85 3heiJ1 PHE 108 HZ -0.00 -0.01 -0.19 -0.04 7.32 7.08 3heiJ1 GLN 109 H 0.05 0.55 0.06 -0.55 8.47 8.59 3heiJ1 GLN 109 HA -0.04 0.01 0.64 -0.75 4.36 4.22 3heiJ1 GLN 109 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.14 3heiJ1 GLN 109 HB3 -0.06 -0.02 -0.04 -0.04 2.02 1.87 3heiJ1 GLN 109 HG2 0.03 0.14 0.11 -0.04 2.40 2.63 3heiJ1 GLN 109 HG3 0.00 0.00 -0.29 -0.04 2.39 2.07 3heiJ1 GLN 109 HE21 0.02 -0.09 0.07 -0.04 6.97 6.93 3heiJ1 GLN 109 HE22 0.01 0.06 0.02 -0.04 7.69 7.75 3heiJ1 ARG 110 H -0.10 0.07 0.20 -0.55 8.46 8.08 3heiJ1 ARG 110 HA -0.23 0.50 0.64 -0.75 4.34 4.49 3heiJ1 ARG 110 HB2 -0.25 -0.02 0.18 -0.04 1.90 1.77 3heiJ1 ARG 110 HB3 -0.36 -0.06 0.20 -0.04 1.80 1.53 3heiJ1 ARG 110 HG2 -0.76 -0.03 0.02 -0.04 1.67 0.87 3heiJ1 ARG 110 HG3 -2.00 0.00 -0.20 -0.04 1.67 -0.57 3heiJ1 ARG 110 HD2 -0.36 0.19 0.14 -0.04 3.22 3.16 3heiJ1 ARG 110 HD3 -0.26 -0.09 0.12 -0.04 3.22 2.96 3heiJ1 PHE 111 H -0.03 0.07 0.06 -0.55 8.34 7.89 3heiJ1 PHE 111 HA -0.04 0.22 0.93 -0.75 4.62 4.98 3heiJ1 PHE 111 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.05 3heiJ1 PHE 111 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 3heiJ1 PHE 111 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 3heiJ1 PHE 111 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 3heiJ1 PHE 111 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 3heiJ1 THR 112 H 0.14 0.24 0.12 -0.55 8.28 8.23 3heiJ1 THR 112 HA 0.07 0.22 0.84 -0.75 4.39 4.77 3heiJ1 THR 112 HB 0.03 0.14 -0.12 -0.04 4.32 4.33 3heiJ1 THR 112 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 3heiJ1 PRO 113 HA 0.05 0.14 0.66 -0.51 4.44 4.77 3heiJ1 PRO 113 HB2 0.08 0.02 0.09 -0.04 2.28 2.42 3heiJ1 PRO 113 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3heiJ1 PRO 113 HG2 0.09 0.03 -0.10 -0.04 2.03 2.02 3heiJ1 PRO 113 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 3heiJ1 PRO 113 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 3heiJ1 PRO 113 HD3 0.06 0.14 0.11 -0.04 3.65 3.92 3heiJ1 PHE 114 H 0.15 0.11 -0.56 -0.55 8.34 7.49 3heiJ1 PHE 114 HA -0.00 0.25 0.86 -0.75 4.62 4.97 3heiJ1 PHE 114 HB2 0.00 0.00 -0.10 -0.04 3.15 3.02 3heiJ1 PHE 114 HB3 -0.00 -0.06 0.05 -0.04 3.06 3.01 3heiJ1 PHE 114 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 3heiJ1 PHE 114 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 3heiJ1 PHE 114 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3heiJ1 THR 115 H -0.33 0.25 0.13 -0.55 8.28 7.79 3heiJ1 THR 115 HA -0.12 0.10 0.48 -0.75 4.39 4.10 3heiJ1 THR 115 HB -0.13 0.02 0.04 -0.04 4.32 4.21 3heiJ1 THR 115 HG23 -0.08 0.02 0.00 -0.04 1.22 1.12 3heiJ1 LEU 116 H -0.11 0.26 0.23 -0.55 8.37 8.20 3heiJ1 LEU 116 HA -0.08 0.02 0.41 -0.75 4.35 3.95 3heiJ1 LEU 116 HB2 -0.42 -0.08 -0.39 -0.04 1.64 0.71 3heiJ1 LEU 116 HB3 0.03 0.00 0.06 -0.04 1.64 1.69 3heiJ1 LEU 116 HG -0.53 0.28 0.28 -0.04 1.64 1.63 3heiJ1 LEU 116 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 3heiJ1 LEU 116 HD23 -0.11 -0.05 0.02 -0.04 0.89 0.70 3heiJ1 GLY 117 H 0.04 0.39 0.06 -0.55 8.43 8.38 3heiJ1 GLY 117 HA2 0.10 0.16 0.72 -0.51 4.01 4.47 3heiJ1 GLY 117 HA3 0.14 0.01 0.31 -0.51 4.01 3.96 3heiJ1 LYS 118 H -0.07 0.14 0.16 -0.55 8.42 8.10 3heiJ1 LYS 118 HA -0.26 0.18 0.91 -0.75 4.32 4.40 3heiJ1 LYS 118 HB2 -0.21 0.03 -0.11 -0.04 1.87 1.55 3heiJ1 LYS 118 HB3 -0.32 -0.03 0.05 -0.04 1.79 1.45 3heiJ1 LYS 118 HG2 -0.85 -0.07 -0.10 -0.04 1.46 0.39 3heiJ1 LYS 118 HG3 -1.56 0.17 -0.24 -0.04 1.46 -0.21 3heiJ1 LYS 118 HD2 -0.29 -0.05 0.08 -0.04 1.69 1.39 3heiJ1 LYS 118 HD3 -0.17 -0.02 -0.04 -0.04 1.68 1.41 3heiJ1 LYS 118 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.87 3heiJ1 LYS 118 HE3 -0.30 0.27 0.06 -0.04 2.99 2.97 3heiJ1 GLU 119 H -0.41 0.15 0.20 -0.55 8.60 7.99 3heiJ1 GLU 119 HA -0.30 0.26 0.78 -0.75 4.29 4.27 3heiJ1 GLU 119 HB2 -0.18 -0.11 0.14 -0.04 2.09 1.90 3heiJ1 GLU 119 HB3 -0.19 0.29 0.14 -0.04 1.99 2.19 3heiJ1 GLU 119 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.10 3heiJ1 GLU 119 HG3 -0.09 -0.05 -0.20 -0.04 2.34 1.96 3heiJ1 PHE 120 H -0.15 0.63 0.26 -0.55 8.34 8.52 3heiJ1 PHE 120 HA -0.42 0.11 0.74 -0.75 4.62 4.29 3heiJ1 PHE 120 HB2 -0.22 0.00 -0.27 -0.04 3.15 2.62 3heiJ1 PHE 120 HB3 -0.29 -0.02 -0.11 -0.04 3.06 2.60 3heiJ1 PHE 120 HD2 -1.29 0.04 -0.06 -0.04 7.28 5.94 3heiJ1 PHE 120 HE2 -0.53 0.02 -0.10 -0.04 7.38 6.74 3heiJ1 PHE 120 HZ -0.50 -0.02 -0.12 -0.04 7.32 6.63 3heiJ1 LYS 121 H 0.32 0.20 0.08 -0.55 8.42 8.48 3heiJ1 LYS 121 HA -0.01 0.14 0.90 -0.75 4.32 4.59 3heiJ1 LYS 121 HB2 -0.28 -0.03 -0.06 -0.04 1.87 1.46 3heiJ1 LYS 121 HB3 -0.06 0.07 -0.07 -0.04 1.79 1.69 3heiJ1 LYS 121 HG2 -0.15 0.03 -0.10 -0.04 1.46 1.20 3heiJ1 LYS 121 HG3 -0.12 -0.03 -0.42 -0.04 1.46 0.86 3heiJ1 LYS 121 HD2 -0.26 0.00 -0.08 -0.04 1.69 1.31 3heiJ1 LYS 121 HD3 -0.64 0.01 -0.07 -0.04 1.68 0.95 3heiJ1 LYS 121 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 3heiJ1 LYS 121 HE3 -0.11 0.02 -0.06 -0.04 2.99 2.81 3heiJ1 GLU 122 H 0.06 0.11 0.13 -0.55 8.60 8.35 3heiJ1 GLU 122 HA 0.10 0.08 0.25 -0.75 4.29 3.97 3heiJ1 GLU 122 HB2 0.06 -0.04 0.14 -0.04 2.09 2.20 3heiJ1 GLU 122 HB3 0.05 0.14 0.24 -0.04 1.99 2.39 3heiJ1 GLU 122 HG2 0.02 -0.01 0.10 -0.04 2.34 2.41 3heiJ1 GLU 122 HG3 0.02 -0.08 0.13 -0.04 2.34 2.37 3heiJ1 GLY 123 H 0.11 0.58 -0.05 -0.55 8.43 8.52 3heiJ1 GLY 123 HA2 0.02 -0.08 0.31 -0.51 4.01 3.75 3heiJ1 GLY 123 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 3heiJ1 HIS 124 H 0.24 0.29 0.02 -0.55 8.41 8.42 3heiJ1 HIS 124 HA -0.06 0.15 0.94 -0.75 4.63 4.90 3heiJ1 HIS 124 HB2 0.20 0.08 0.01 -0.04 3.26 3.52 3heiJ1 HIS 124 HB3 -0.23 0.02 0.05 -0.04 3.20 3.00 3heiJ1 HIS 124 HD2 -0.06 -0.02 0.04 -0.04 6.97 6.88 3heiJ1 HIS 124 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3heiJ1 SER 125 H -0.20 0.16 0.23 -0.55 8.46 8.10 3heiJ1 SER 125 HA -0.12 0.27 1.18 -0.75 4.49 5.06 3heiJ1 SER 125 HB2 -0.15 -0.04 0.05 -0.04 3.95 3.77 3heiJ1 SER 125 HB3 -0.38 0.05 -0.01 -0.04 3.93 3.55 3heiJ1 TYR 126 H -0.32 0.61 0.41 -0.55 8.29 8.44 3heiJ1 TYR 126 HA -0.09 0.13 0.83 -0.75 4.56 4.68 3heiJ1 TYR 126 HB2 0.19 -0.00 -0.01 -0.04 3.06 3.19 3heiJ1 TYR 126 HB3 0.12 -0.01 0.05 -0.04 2.98 3.09 3heiJ1 TYR 126 HD2 0.15 0.05 -0.08 -0.04 7.15 7.22 3heiJ1 TYR 126 HE2 0.09 0.07 -0.06 -0.04 6.85 6.91 3heiJ1 TYR 127 H 0.10 0.27 0.24 -0.55 8.29 8.34 3heiJ1 TYR 127 HA 0.06 0.33 1.15 -0.75 4.56 5.35 3heiJ1 TYR 127 HB2 0.07 0.13 -0.05 -0.04 3.06 3.17 3heiJ1 TYR 127 HB3 0.17 0.06 -0.09 -0.04 2.98 3.08 3heiJ1 TYR 127 HD2 -0.76 0.10 -0.09 -0.04 7.15 6.35 3heiJ1 TYR 127 HE2 -0.29 0.03 -0.11 -0.04 6.85 6.43 3heiJ1 TYR 128 H 0.54 0.66 0.38 -0.55 8.29 9.32 3heiJ1 TYR 128 HA 0.29 0.33 1.04 -0.75 4.56 5.47 3heiJ1 TYR 128 HB2 0.53 -0.08 0.05 -0.04 3.06 3.52 3heiJ1 TYR 128 HB3 0.11 0.04 0.03 -0.04 2.98 3.12 3heiJ1 TYR 128 HD2 0.14 0.04 -0.18 -0.04 7.15 7.11 3heiJ1 TYR 128 HE2 0.18 -0.01 -0.17 -0.04 6.85 6.81 3heiJ1 ILE 129 H 0.39 0.52 0.31 -0.55 8.25 8.91 3heiJ1 ILE 129 HA 0.59 0.22 0.75 -0.75 4.18 4.98 3heiJ1 ILE 129 HB 0.22 0.15 0.07 -0.04 1.89 2.29 3heiJ1 ILE 129 HG12 0.22 -0.09 -0.23 -0.04 1.49 1.35 3heiJ1 ILE 129 HG13 0.25 -0.02 -0.35 -0.04 1.21 1.05 3heiJ1 ILE 129 HG23 0.25 -0.01 -0.18 -0.04 0.93 0.95 3heiJ1 ILE 129 HD13 -0.06 0.03 -0.49 -0.04 0.88 0.32 3heiJ1 SER 130 H 0.42 0.53 0.30 -0.55 8.46 9.17 3heiJ1 SER 130 HA 0.28 0.30 1.15 -0.75 4.49 5.46 3heiJ1 SER 130 HB2 0.21 -0.00 0.02 -0.04 3.95 4.14 3heiJ1 SER 130 HB3 -0.15 -0.08 -0.14 -0.04 3.93 3.52 3heiJ1 LYS 131 H 0.36 0.44 0.34 -0.55 8.42 9.01 3heiJ1 LYS 131 HA 0.22 0.27 0.63 -0.75 4.32 4.69 3heiJ1 LYS 131 HB2 0.30 -0.12 0.10 -0.04 1.87 2.11 3heiJ1 LYS 131 HB3 0.15 0.09 0.09 -0.04 1.79 2.08 3heiJ1 LYS 131 HG2 0.12 -0.06 -0.21 -0.04 1.46 1.27 3heiJ1 LYS 131 HG3 0.08 -0.06 -0.01 -0.04 1.46 1.43 3heiJ1 LYS 131 HD2 0.03 -0.05 0.07 -0.04 1.69 1.70 3heiJ1 LYS 131 HD3 0.10 0.04 0.19 -0.04 1.68 1.97 3heiJ1 LYS 131 HE2 0.06 0.13 0.00 -0.04 2.99 3.14 3heiJ1 LYS 131 HE3 -0.06 -0.17 -0.01 -0.04 2.99 2.70 3heiJ1 PRO 132 HA 0.08 0.19 0.74 -0.51 4.44 4.95 3heiJ1 PRO 132 HB2 -0.49 -0.30 -0.05 -0.04 2.28 1.40 3heiJ1 PRO 132 HB3 -0.01 0.12 0.02 -0.04 2.02 2.11 3heiJ1 PRO 132 HG2 -0.03 -0.03 -0.11 -0.04 2.03 1.83 3heiJ1 PRO 132 HG3 0.04 0.20 -0.27 -0.04 2.03 1.96 3heiJ1 PRO 132 HD2 0.10 0.12 0.19 -0.04 3.68 4.05 3heiJ1 PRO 132 HD3 0.20 0.26 0.08 -0.04 3.65 4.15 3heiJ1 ILE 133 H -0.05 0.66 0.37 -0.55 8.25 8.69 3heiJ1 ILE 133 HA -0.01 0.21 0.85 -0.75 4.18 4.48 3heiJ1 ILE 133 HB -0.01 -0.01 -0.05 -0.04 1.89 1.79 3heiJ1 ILE 133 HG12 0.02 0.04 -0.15 -0.04 1.49 1.35 3heiJ1 ILE 133 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.85 3heiJ1 ILE 133 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 3heiJ1 ILE 133 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.60 3heiJ1 HIS 134 H 0.08 0.09 0.26 -0.55 8.41 8.31 3heiJ1 HIS 134 HA -0.09 0.17 0.64 -0.75 4.63 4.60 3heiJ1 HIS 134 HB2 -0.20 0.16 0.13 -0.04 3.26 3.31 3heiJ1 HIS 134 HB3 -0.16 0.18 0.22 -0.04 3.20 3.39 3heiJ1 HIS 134 HD2 -0.32 0.07 -0.07 -0.04 6.97 6.60 3heiJ1 HIS 134 HE1 -0.52 0.06 0.03 -0.04 7.75 7.28 3heiJ1 GLN 135 H -0.32 -0.06 -0.66 -0.55 8.47 6.89 3heiJ1 GLN 135 HA -0.08 0.10 0.06 -0.75 4.36 3.69 3heiJ1 GLN 135 HB2 -0.01 0.07 -0.68 -0.04 2.15 1.50 3heiJ1 GLN 135 HB3 0.03 -0.01 -0.06 -0.04 2.02 1.94 3heiJ1 GLN 135 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.36 3heiJ1 GLN 135 HG3 -0.01 0.09 -0.05 -0.04 2.39 2.38 3heiJ1 GLN 135 HE21 0.01 -0.03 0.00 -0.04 6.97 6.90 3heiJ1 GLN 135 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 3heiJ1 HIS 136 H -0.36 0.07 -0.55 -0.55 8.41 7.03 3heiJ1 HIS 136 HA -0.04 0.11 0.66 -0.75 4.63 4.61 3heiJ1 HIS 136 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 3heiJ1 HIS 136 HB3 0.05 -0.02 0.18 -0.04 3.20 3.38 3heiJ1 HIS 136 HD2 0.08 -0.03 0.02 -0.04 6.97 6.99 3heiJ1 HIS 136 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 3heiJ1 GLU 137 H -0.00 0.50 -0.11 -0.55 8.60 8.44 3heiJ1 GLU 137 HA 0.04 0.09 0.09 -0.75 4.29 3.75 3heiJ1 GLU 137 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 3heiJ1 GLU 137 HB3 0.01 -0.02 0.16 -0.04 1.99 2.09 3heiJ1 GLU 137 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 3heiJ1 GLU 137 HG3 0.05 0.06 0.05 -0.04 2.34 2.46 3heiJ1 ASP 138 H 0.06 0.81 -0.21 -0.55 8.40 8.51 3heiJ1 ASP 138 HA 0.02 0.07 0.78 -0.75 4.63 4.75 3heiJ1 ASP 138 HB2 -0.00 -0.06 -0.05 -0.04 2.71 2.57 3heiJ1 ASP 138 HB3 0.05 0.05 0.04 -0.04 2.70 2.80 3heiJ1 ARG 139 H 0.03 0.06 0.05 -0.55 8.46 8.06 3heiJ1 ARG 139 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 3heiJ1 ARG 139 HB2 0.09 0.54 0.19 -0.04 1.90 2.67 3heiJ1 ARG 139 HB3 0.05 -0.00 -0.18 -0.04 1.80 1.62 3heiJ1 ARG 139 HG2 0.04 -0.00 -0.04 -0.04 1.67 1.63 3heiJ1 ARG 139 HG3 0.06 -0.07 -0.24 -0.04 1.67 1.38 3heiJ1 ARG 139 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3heiJ1 ARG 139 HD3 0.07 -0.03 -0.06 -0.04 3.22 3.15 3heiJ1 CYS 140 H 0.03 0.10 0.12 -0.55 8.50 8.20 3heiJ1 CYS 140 HA 0.06 0.19 0.76 -0.75 4.58 4.84 3heiJ1 CYS 140 HB2 0.01 0.05 0.07 -0.04 2.97 3.06 3heiJ1 CYS 140 HB3 0.01 -0.05 0.17 -0.04 2.97 3.05 3heiJ1 LEU 141 H 0.10 0.26 0.13 -0.55 8.37 8.31 3heiJ1 LEU 141 HA -0.08 0.15 0.81 -0.75 4.35 4.48 3heiJ1 LEU 141 HB2 0.03 -0.05 0.04 -0.04 1.64 1.63 3heiJ1 LEU 141 HB3 -1.05 -0.02 -0.06 -0.04 1.64 0.46 3heiJ1 LEU 141 HG -0.08 0.10 -0.26 -0.04 1.64 1.36 3heiJ1 LEU 141 HD13 -0.56 -0.04 -0.20 -0.04 0.93 0.09 3heiJ1 LEU 141 HD23 -0.44 0.05 -0.08 -0.04 0.89 0.37 3heiJ1 ARG 142 H 0.23 0.27 0.11 -0.55 8.46 8.52 3heiJ1 ARG 142 HA 0.62 0.11 0.61 -0.75 4.34 4.92 3heiJ1 ARG 142 HB2 0.34 0.08 0.18 -0.04 1.90 2.46 3heiJ1 ARG 142 HB3 0.14 0.03 -0.08 -0.04 1.80 1.84 3heiJ1 ARG 142 HG2 0.04 -0.08 -0.11 -0.04 1.67 1.47 3heiJ1 ARG 142 HG3 0.12 -0.01 -0.22 -0.04 1.67 1.51 3heiJ1 ARG 142 HD2 -1.41 -0.01 -0.07 -0.04 3.22 1.68 3heiJ1 ARG 142 HD3 -0.31 0.00 -0.05 -0.04 3.22 2.82 3heiJ1 LEU 143 H 0.70 0.69 0.32 -0.55 8.37 9.54 3heiJ1 LEU 143 HA 0.18 0.30 0.66 -0.75 4.35 4.73 3heiJ1 LEU 143 HB2 0.21 0.02 -0.20 -0.04 1.64 1.62 3heiJ1 LEU 143 HB3 0.63 -0.11 -0.01 -0.04 1.64 2.11 3heiJ1 LEU 143 HG 0.04 0.02 -0.44 -0.04 1.64 1.23 3heiJ1 LEU 143 HD13 -0.74 0.02 -0.17 -0.04 0.93 0.01 3heiJ1 LEU 143 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.72 3heiJ1 LYS 144 H 0.08 0.69 0.32 -0.55 8.42 8.95 3heiJ1 LYS 144 HA -0.19 0.28 1.20 -0.75 4.32 4.86 3heiJ1 LYS 144 HB2 -0.12 0.01 -0.01 -0.04 1.87 1.71 3heiJ1 LYS 144 HB3 -0.00 0.04 0.14 -0.04 1.79 1.92 3heiJ1 LYS 144 HG2 -0.20 -0.07 -0.28 -0.04 1.46 0.87 3heiJ1 LYS 144 HG3 -0.63 0.03 -0.01 -0.04 1.46 0.81 3heiJ1 LYS 144 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 3heiJ1 LYS 144 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 3heiJ1 LYS 144 HE2 -0.06 -0.03 -0.11 -0.04 2.99 2.74 3heiJ1 LYS 144 HE3 -0.06 -0.04 -0.09 -0.04 2.99 2.77 3heiJ1 VAL 145 H -0.20 0.80 0.31 -0.55 8.24 8.60 3heiJ1 VAL 145 HA -0.16 0.28 1.05 -0.75 4.13 4.54 3heiJ1 VAL 145 HB 0.10 -0.06 0.02 -0.04 2.12 2.14 3heiJ1 VAL 145 HG13 -0.76 -0.00 -0.28 -0.04 0.97 -0.12 3heiJ1 VAL 145 HG23 0.11 -0.00 -0.29 -0.04 0.95 0.73 3heiJ1 THR 146 H -0.10 0.64 0.31 -0.55 8.28 8.58 3heiJ1 THR 146 HA -0.02 0.14 0.86 -0.75 4.39 4.62 3heiJ1 THR 146 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 3heiJ1 THR 146 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 3heiJ1 VAL 147 H 0.11 0.80 0.31 -0.55 8.24 8.91 3heiJ1 VAL 147 HA -0.11 0.22 0.83 -0.75 4.13 4.31 3heiJ1 VAL 147 HB 0.21 0.04 0.18 -0.04 2.12 2.51 3heiJ1 VAL 147 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 3heiJ1 VAL 147 HG23 0.18 0.00 -0.16 -0.04 0.95 0.92 3heiJ1 LYS 148 H -0.05 0.61 0.35 -0.55 8.42 8.77 3heiJ1 LYS 148 HA 0.16 0.09 0.41 -0.75 4.32 4.22 3heiJ1 LYS 148 HB2 0.15 -0.08 0.06 -0.04 1.87 1.95 3heiJ1 LYS 148 HB3 0.72 0.04 0.04 -0.04 1.79 2.56 3heiJ1 LYS 148 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 3heiJ1 LYS 148 HG3 -0.10 0.20 0.34 -0.04 1.46 1.86 3heiJ1 LYS 148 HD2 -0.01 -0.10 0.08 -0.04 1.69 1.61 3heiJ1 LYS 148 HD3 0.04 -0.10 -0.34 -0.04 1.68 1.24 3heiJ1 LYS 148 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.95 3heiJ1 LYS 148 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 3heiJ1 ILE 149 H 0.04 0.18 0.08 -0.55 8.25 8.00 3heiJ1 ILE 149 HA 0.04 0.30 0.47 -0.75 4.18 4.23 3heiJ1 ILE 149 HB 0.02 0.02 0.08 -0.04 1.89 1.97 3heiJ1 ILE 149 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 3heiJ1 ILE 149 HG13 0.04 0.04 -0.22 -0.04 1.21 1.02 3heiJ1 ILE 149 HG23 0.02 0.01 0.03 -0.04 0.93 0.94 3heiJ1 ILE 149 HD13 0.04 0.02 -0.00 -0.04 0.88 0.89