============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 50.065 36.023 43.545 -99.200 -91.000 HIS 24 0.900 59.520 33.815 35.891 -99.200 -91.000 PHE 25 1.000 54.083 40.929 41.957 -99.200 -91.000 PHE 39 1.000 43.090 45.764 43.776 -99.200 -91.000 PHE 40 1.000 42.066 37.692 44.161 -99.200 -91.000 TRP 41 1.040 40.036 43.662 37.810 -99.200 -91.000 TRP6 41 1.020 42.282 44.043 38.468 -99.200 -91.000 PHE 45 1.000 40.911 46.840 27.622 -99.200 -91.000 PHE 47 1.000 31.275 45.531 27.524 -99.200 -91.000 PHE 56 1.000 41.853 48.087 46.761 -99.200 -91.000 PHE 63 1.000 45.494 50.649 51.295 -99.200 -91.000 HIS 64 0.900 52.958 52.130 47.982 -99.200 -91.000 PHE 68 1.000 49.393 46.914 55.823 -99.200 -91.000 HIS 81 0.900 45.756 42.273 34.211 -99.200 -91.000 PHE 82 1.000 51.923 47.451 27.967 -99.200 -91.000 TRP 84 1.040 40.942 48.456 31.476 -99.200 -91.000 TRP6 84 1.020 40.215 47.385 33.446 -99.200 -91.000 PHE 99 1.000 46.485 48.918 41.167 -99.200 -91.000 TYR 113 0.840 44.734 34.625 48.038 -99.200 -91.000 PHE 117 1.000 29.762 33.824 39.977 -99.200 -91.000 PHE 127 1.000 41.176 37.537 50.073 -99.200 -91.000 HIS 137 0.900 39.110 43.038 56.963 -99.200 -91.000 HIS 161 0.900 45.027 54.654 65.266 -99.200 -91.000 PHE 162 1.000 44.030 44.970 68.699 -99.200 -91.000 HIS 165 0.900 45.598 53.414 70.496 -99.200 -91.000 TRP 173 1.040 33.454 45.088 78.957 -99.200 -91.000 TRP6 173 1.020 35.426 43.843 78.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zofJ1 MET 1 HA 0.02 -0.13 0.21 -0.75 4.52 3.86 1zofJ1 MET 1 HB2 0.01 -0.04 0.04 -0.04 2.15 2.11 1zofJ1 MET 1 HB3 0.00 0.01 -0.02 -0.04 2.03 1.98 1zofJ1 MET 1 HG2 0.02 0.18 -0.27 -0.04 2.63 2.51 1zofJ1 MET 1 HG3 0.03 -0.16 0.03 -0.04 2.56 2.43 1zofJ1 MET 1 HE3 0.02 0.02 -0.06 -0.04 2.10 2.03 1zofJ1 VAL 2 H 0.04 -0.08 0.11 -0.55 8.24 7.76 1zofJ1 VAL 2 HA -0.06 0.30 0.98 -0.75 4.13 4.59 1zofJ1 VAL 2 HB 0.10 -0.14 0.07 -0.04 2.12 2.11 1zofJ1 VAL 2 HG13 -0.18 -0.01 -0.19 -0.04 0.97 0.55 1zofJ1 VAL 2 HG23 -0.07 0.06 -0.14 -0.04 0.95 0.76 1zofJ1 VAL 3 H 0.08 -0.05 0.11 -0.55 8.24 7.83 1zofJ1 VAL 3 HA 0.10 0.14 0.37 -0.75 4.13 3.98 1zofJ1 VAL 3 HB 0.08 -0.04 0.08 -0.04 2.12 2.19 1zofJ1 VAL 3 HG13 0.09 0.03 -0.12 -0.04 0.97 0.93 1zofJ1 VAL 3 HG23 0.15 -0.03 -0.09 -0.04 0.95 0.94 1zofJ1 THR 4 H 0.07 0.78 0.32 -0.55 8.28 8.90 1zofJ1 THR 4 HA 0.05 -0.03 0.35 -0.75 4.39 4.00 1zofJ1 THR 4 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 1zofJ1 THR 4 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.85 1zofJ1 LYS 5 H 0.01 0.44 -0.55 -0.55 8.42 7.77 1zofJ1 LYS 5 HA -0.00 0.10 0.79 -0.75 4.32 4.45 1zofJ1 LYS 5 HB2 -0.04 0.20 0.02 -0.04 1.87 2.02 1zofJ1 LYS 5 HB3 -0.03 -0.11 0.13 -0.04 1.79 1.74 1zofJ1 LYS 5 HG2 -0.01 -0.07 -0.13 -0.04 1.46 1.21 1zofJ1 LYS 5 HG3 -0.00 0.05 -0.28 -0.04 1.46 1.19 1zofJ1 LYS 5 HD2 -0.03 0.30 -0.08 -0.04 1.69 1.84 1zofJ1 LYS 5 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 1zofJ1 LYS 5 HE2 -0.01 -0.09 -0.06 -0.04 2.99 2.79 1zofJ1 LYS 5 HE3 -0.00 -0.01 -0.13 -0.04 2.99 2.81 1zofJ1 LEU 6 H -0.02 0.05 0.14 -0.55 8.37 8.00 1zofJ1 LEU 6 HA -0.01 0.14 0.56 -0.75 4.35 4.28 1zofJ1 LEU 6 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.62 1zofJ1 LEU 6 HB3 -0.04 0.05 -0.14 -0.04 1.64 1.48 1zofJ1 LEU 6 HG -0.01 -0.05 0.04 -0.04 1.64 1.57 1zofJ1 LEU 6 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1zofJ1 LEU 6 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1zofJ1 ALA 7 H -0.00 1.04 0.37 -0.55 8.40 9.26 1zofJ1 ALA 7 HA -0.10 0.11 0.43 -0.75 4.34 4.03 1zofJ1 ALA 7 HB3 0.09 -0.05 -0.13 -0.04 1.41 1.28 1zofJ1 PRO 8 HA -0.08 -0.02 0.46 -0.51 4.44 4.29 1zofJ1 PRO 8 HB2 -0.10 -0.01 -0.04 -0.04 2.28 2.09 1zofJ1 PRO 8 HB3 -0.17 0.04 0.06 -0.04 2.02 1.91 1zofJ1 PRO 8 HG2 -1.45 -0.09 -0.04 -0.04 2.03 0.40 1zofJ1 PRO 8 HG3 -0.69 0.21 -0.10 -0.04 2.03 1.41 1zofJ1 PRO 8 HD2 -0.65 -0.00 0.17 -0.04 3.68 3.15 1zofJ1 PRO 8 HD3 -0.33 0.33 0.16 -0.04 3.65 3.77 1zofJ1 ASP 9 H -0.02 0.08 0.15 -0.55 8.40 8.06 1zofJ1 ASP 9 HA -0.16 0.06 0.47 -0.75 4.63 4.25 1zofJ1 ASP 9 HB2 -0.07 0.12 0.10 -0.04 2.71 2.82 1zofJ1 ASP 9 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.61 1zofJ1 PHE 10 H -0.34 0.14 0.22 -0.55 8.34 7.80 1zofJ1 PHE 10 HA 0.05 0.11 0.41 -0.75 4.62 4.44 1zofJ1 PHE 10 HB2 0.07 -0.06 -0.05 -0.04 3.15 3.07 1zofJ1 PHE 10 HB3 0.10 0.20 -0.19 -0.04 3.06 3.13 1zofJ1 PHE 10 HD2 0.16 0.12 -0.42 -0.04 7.28 7.10 1zofJ1 PHE 10 HE2 0.18 0.06 -0.22 -0.04 7.38 7.36 1zofJ1 PHE 10 HZ 0.09 0.06 -0.19 -0.04 7.32 7.24 1zofJ1 LYS 11 H 0.25 0.24 -0.03 -0.55 8.42 8.32 1zofJ1 LYS 11 HA 0.22 0.46 0.76 -0.75 4.32 5.00 1zofJ1 LYS 11 HB2 0.08 -0.04 -0.15 -0.04 1.87 1.72 1zofJ1 LYS 11 HB3 0.12 -0.03 0.15 -0.04 1.79 1.99 1zofJ1 LYS 11 HG2 0.22 -0.01 -0.15 -0.04 1.46 1.48 1zofJ1 LYS 11 HG3 0.13 0.09 -0.23 -0.04 1.46 1.41 1zofJ1 LYS 11 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.60 1zofJ1 LYS 11 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1zofJ1 LYS 11 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1zofJ1 LYS 11 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.75 1zofJ1 ALA 12 H 0.38 0.43 0.08 -0.55 8.40 8.75 1zofJ1 ALA 12 HA 0.08 0.19 0.89 -0.75 4.34 4.74 1zofJ1 ALA 12 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 1zofJ1 PRO 13 HA 0.01 0.28 0.83 -0.51 4.44 5.06 1zofJ1 PRO 13 HB2 -0.05 -0.05 0.10 -0.04 2.28 2.24 1zofJ1 PRO 13 HB3 -0.08 0.12 0.24 -0.04 2.02 2.26 1zofJ1 PRO 13 HG2 -0.06 -0.10 0.30 -0.04 2.03 2.14 1zofJ1 PRO 13 HG3 -0.05 -0.01 0.20 -0.04 2.03 2.13 1zofJ1 PRO 13 HD2 -0.03 0.12 0.39 -0.04 3.68 4.11 1zofJ1 PRO 13 HD3 -0.01 0.17 0.27 -0.04 3.65 4.04 1zofJ1 ALA 14 H 0.01 0.62 0.37 -0.55 8.40 8.84 1zofJ1 ALA 14 HA -0.02 0.17 1.03 -0.75 4.34 4.77 1zofJ1 ALA 14 HB3 -0.35 -0.01 -0.22 -0.04 1.41 0.78 1zofJ1 VAL 15 H 0.04 0.56 0.30 -0.55 8.24 8.59 1zofJ1 VAL 15 HA 0.05 0.03 0.65 -0.75 4.13 4.10 1zofJ1 VAL 15 HB 0.08 0.01 0.17 -0.04 2.12 2.34 1zofJ1 VAL 15 HG13 0.20 0.07 -0.16 -0.04 0.97 1.05 1zofJ1 VAL 15 HG23 0.19 -0.04 0.03 -0.04 0.95 1.10 1zofJ1 LEU 16 H 0.02 0.43 0.09 -0.55 8.37 8.37 1zofJ1 LEU 16 HA -0.03 0.06 0.28 -0.75 4.35 3.90 1zofJ1 LEU 16 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 1zofJ1 LEU 16 HB3 0.05 -0.10 0.14 -0.04 1.64 1.68 1zofJ1 LEU 16 HG 0.04 0.14 0.17 -0.04 1.64 1.94 1zofJ1 LEU 16 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1zofJ1 LEU 16 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.78 1zofJ1 GLY 17 H 0.02 0.12 0.03 -0.55 8.43 8.05 1zofJ1 GLY 17 HA2 -0.09 0.31 0.36 -0.51 4.01 4.08 1zofJ1 GLY 17 HA3 -0.00 0.09 0.19 -0.51 4.01 3.77 1zofJ1 ASN 18 H 0.02 0.02 -0.07 -0.55 8.53 7.95 1zofJ1 ASN 18 HA -0.00 0.19 0.40 -0.75 4.76 4.60 1zofJ1 ASN 18 HB2 0.03 0.04 0.16 -0.04 2.88 3.06 1zofJ1 ASN 18 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 1zofJ1 ASN 18 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 1zofJ1 ASN 18 HD22 0.04 0.06 0.03 -0.04 7.74 7.83 1zofJ1 ASN 19 H 0.00 0.26 -1.44 -0.55 8.53 6.82 1zofJ1 ASN 19 HA 0.08 0.13 0.07 -0.75 4.76 4.28 1zofJ1 ASN 19 HB2 0.03 0.20 -0.37 -0.04 2.88 2.70 1zofJ1 ASN 19 HB3 0.19 -0.09 0.05 -0.04 2.79 2.90 1zofJ1 ASN 19 HD21 -0.24 0.00 -0.11 -0.04 7.03 6.64 1zofJ1 ASN 19 HD22 -0.17 -0.03 -0.10 -0.04 7.74 7.40 1zofJ1 GLU 20 H 0.07 0.02 -0.59 -0.55 8.60 7.56 1zofJ1 GLU 20 HA 0.09 0.13 0.72 -0.75 4.29 4.47 1zofJ1 GLU 20 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 1zofJ1 GLU 20 HB3 0.06 0.07 0.02 -0.04 1.99 2.10 1zofJ1 GLU 20 HG2 0.05 -0.10 -0.03 -0.04 2.34 2.22 1zofJ1 GLU 20 HG3 0.05 -0.01 -0.22 -0.04 2.34 2.12 1zofJ1 VAL 21 H 0.01 0.14 0.14 -0.55 8.24 7.98 1zofJ1 VAL 21 HA 0.03 0.13 0.79 -0.75 4.13 4.32 1zofJ1 VAL 21 HB -0.02 0.02 -0.13 -0.04 2.12 1.95 1zofJ1 VAL 21 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.85 1zofJ1 VAL 21 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.83 1zofJ1 ASP 22 H 0.02 0.76 0.39 -0.55 8.40 9.03 1zofJ1 ASP 22 HA 0.05 0.11 0.73 -0.75 4.63 4.76 1zofJ1 ASP 22 HB2 0.13 0.05 0.06 -0.04 2.71 2.91 1zofJ1 ASP 22 HB3 0.14 -0.01 0.19 -0.04 2.70 2.98 1zofJ1 GLU 23 H -0.02 0.20 0.12 -0.55 8.60 8.35 1zofJ1 GLU 23 HA -0.14 0.05 0.50 -0.75 4.29 3.95 1zofJ1 GLU 23 HB2 -0.17 -0.00 0.14 -0.04 2.09 2.02 1zofJ1 GLU 23 HB3 -0.79 0.05 -0.06 -0.04 1.99 1.16 1zofJ1 GLU 23 HG2 -0.08 0.03 -0.02 -0.04 2.34 2.23 1zofJ1 GLU 23 HG3 -0.10 0.03 0.02 -0.04 2.34 2.25 1zofJ1 HIS 24 H 0.04 0.07 -0.15 -0.55 8.41 7.82 1zofJ1 HIS 24 HA 0.10 0.29 0.75 -0.75 4.63 5.02 1zofJ1 HIS 24 HB2 0.04 -0.02 0.12 -0.04 3.26 3.37 1zofJ1 HIS 24 HB3 0.05 0.03 0.01 -0.04 3.20 3.25 1zofJ1 HIS 24 HD2 0.04 0.07 -0.13 -0.04 6.97 6.90 1zofJ1 HIS 24 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1zofJ1 PHE 25 H 0.28 0.55 -0.12 -0.55 8.34 8.50 1zofJ1 PHE 25 HA 0.08 0.03 0.45 -0.75 4.62 4.42 1zofJ1 PHE 25 HB2 0.08 -0.05 0.04 -0.04 3.15 3.17 1zofJ1 PHE 25 HB3 0.14 0.06 0.01 -0.04 3.06 3.23 1zofJ1 PHE 25 HD2 0.23 -0.06 -0.21 -0.04 7.28 7.19 1zofJ1 PHE 25 HE2 0.13 0.00 -0.15 -0.04 7.38 7.32 1zofJ1 PHE 25 HZ 0.08 0.10 -0.10 -0.04 7.32 7.35 1zofJ1 GLU 26 H -0.37 0.21 0.14 -0.55 8.60 8.02 1zofJ1 GLU 26 HA -0.11 0.46 1.16 -0.75 4.29 5.05 1zofJ1 GLU 26 HB2 -0.13 0.07 0.12 -0.04 2.09 2.12 1zofJ1 GLU 26 HB3 -0.18 -0.22 -0.01 -0.04 1.99 1.55 1zofJ1 GLU 26 HG2 -0.07 -0.01 -0.04 -0.04 2.34 2.18 1zofJ1 GLU 26 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 1zofJ1 LEU 27 H -0.70 0.37 0.17 -0.55 8.37 7.67 1zofJ1 LEU 27 HA -0.40 0.09 0.21 -0.75 4.35 3.49 1zofJ1 LEU 27 HB2 -1.70 0.02 0.05 -0.04 1.64 -0.04 1zofJ1 LEU 27 HB3 -0.63 -0.16 0.15 -0.04 1.64 0.96 1zofJ1 LEU 27 HG -0.18 0.03 -0.35 -0.04 1.64 1.10 1zofJ1 LEU 27 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.69 1zofJ1 LEU 27 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.63 1zofJ1 SER 28 H -0.26 0.04 -0.13 -0.55 8.46 7.57 1zofJ1 SER 28 HA -0.12 0.12 0.31 -0.75 4.49 4.04 1zofJ1 SER 28 HB2 -0.09 0.08 -0.01 -0.04 3.95 3.89 1zofJ1 SER 28 HB3 -0.11 0.02 0.05 -0.04 3.93 3.85 1zofJ1 LYS 29 H -0.20 0.10 -0.33 -0.55 8.42 7.43 1zofJ1 LYS 29 HA -0.10 0.14 0.61 -0.75 4.32 4.22 1zofJ1 LYS 29 HB2 -0.17 0.01 0.08 -0.04 1.87 1.74 1zofJ1 LYS 29 HB3 -0.10 0.00 0.18 -0.04 1.79 1.83 1zofJ1 LYS 29 HG2 -0.08 0.05 -0.01 -0.04 1.46 1.38 1zofJ1 LYS 29 HG3 -0.11 -0.11 -0.03 -0.04 1.46 1.18 1zofJ1 LYS 29 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1zofJ1 LYS 29 HD3 -0.06 0.01 0.03 -0.04 1.68 1.63 1zofJ1 LYS 29 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1zofJ1 LYS 29 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1zofJ1 ASN 30 H -0.21 0.43 -0.62 -0.55 8.53 7.59 1zofJ1 ASN 30 HA -0.10 0.18 0.88 -0.75 4.76 4.98 1zofJ1 ASN 30 HB2 -0.41 0.04 0.01 -0.04 2.88 2.48 1zofJ1 ASN 30 HB3 -0.01 -0.07 0.12 -0.04 2.79 2.79 1zofJ1 ASN 30 HD21 -0.85 -0.26 -0.05 -0.04 7.03 5.82 1zofJ1 ASN 30 HD22 -1.13 0.42 -0.27 -0.04 7.74 6.72 1zofJ1 LEU 31 H -0.07 0.19 -0.17 -0.55 8.37 7.77 1zofJ1 LEU 31 HA -0.02 0.08 0.76 -0.75 4.35 4.42 1zofJ1 LEU 31 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 1zofJ1 LEU 31 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1zofJ1 LEU 31 HG -0.07 0.08 0.02 -0.04 1.64 1.63 1zofJ1 LEU 31 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1zofJ1 LEU 31 HD23 -0.03 -0.03 -0.29 -0.04 0.89 0.50 1zofJ1 GLY 32 H -0.04 0.39 0.21 -0.55 8.43 8.45 1zofJ1 GLY 32 HA2 -0.06 0.06 0.52 -0.51 4.01 4.02 1zofJ1 GLY 32 HA3 -0.07 0.15 0.42 -0.51 4.01 3.99 1zofJ1 LYS 33 H -0.09 0.14 0.24 -0.55 8.42 8.15 1zofJ1 LYS 33 HA -0.07 0.10 0.49 -0.75 4.32 4.09 1zofJ1 LYS 33 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.91 1zofJ1 LYS 33 HB3 -0.05 -0.03 0.18 -0.04 1.79 1.86 1zofJ1 LYS 33 HG2 -0.07 -0.04 0.18 -0.04 1.46 1.49 1zofJ1 LYS 33 HG3 -0.08 0.05 -0.31 -0.04 1.46 1.08 1zofJ1 LYS 33 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1zofJ1 LYS 33 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 1zofJ1 LYS 33 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1zofJ1 LYS 33 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1zofJ1 ASN 34 H -0.31 0.68 0.05 -0.55 8.53 8.40 1zofJ1 ASN 34 HA -0.20 0.14 0.90 -0.75 4.76 4.85 1zofJ1 ASN 34 HB2 -0.86 0.08 -0.08 -0.04 2.88 1.99 1zofJ1 ASN 34 HB3 -0.39 -0.07 0.12 -0.04 2.79 2.40 1zofJ1 ASN 34 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 1zofJ1 ASN 34 HD22 0.06 0.30 0.10 -0.04 7.74 8.17 1zofJ1 GLY 35 H -0.28 0.22 -0.35 -0.55 8.43 7.48 1zofJ1 GLY 35 HA2 -0.08 0.06 0.04 -0.51 4.01 3.52 1zofJ1 GLY 35 HA3 -0.11 0.32 1.06 -0.51 4.01 4.76 1zofJ1 VAL 36 H 0.22 0.82 0.42 -0.55 8.24 9.16 1zofJ1 VAL 36 HA 0.26 -0.06 0.80 -0.75 4.13 4.38 1zofJ1 VAL 36 HB 0.08 -0.02 -0.09 -0.04 2.12 2.05 1zofJ1 VAL 36 HG13 0.09 0.04 -0.28 -0.04 0.97 0.78 1zofJ1 VAL 36 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1zofJ1 ILE 37 H 0.03 0.87 0.34 -0.55 8.25 8.94 1zofJ1 ILE 37 HA 0.03 0.34 1.08 -0.75 4.18 4.89 1zofJ1 ILE 37 HB -0.37 -0.06 0.19 -0.04 1.89 1.61 1zofJ1 ILE 37 HG12 -0.33 0.03 -0.15 -0.04 1.49 1.01 1zofJ1 ILE 37 HG13 -0.94 -0.03 -0.13 -0.04 1.21 0.06 1zofJ1 ILE 37 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.57 1zofJ1 ILE 37 HD13 -0.16 0.03 -0.22 -0.04 0.88 0.50 1zofJ1 LEU 38 H 0.12 0.51 0.28 -0.55 8.37 8.73 1zofJ1 LEU 38 HA -0.05 0.34 0.92 -0.75 4.35 4.81 1zofJ1 LEU 38 HB2 0.06 -0.00 -0.02 -0.04 1.64 1.64 1zofJ1 LEU 38 HB3 0.15 -0.06 0.12 -0.04 1.64 1.81 1zofJ1 LEU 38 HG -0.42 -0.00 -0.21 -0.04 1.64 0.97 1zofJ1 LEU 38 HD13 0.03 0.03 -0.12 -0.04 0.93 0.82 1zofJ1 LEU 38 HD23 -0.38 -0.01 -0.15 -0.04 0.89 0.31 1zofJ1 PHE 39 H -0.34 0.68 0.46 -0.55 8.34 8.58 1zofJ1 PHE 39 HA 0.02 0.28 1.08 -0.75 4.62 5.25 1zofJ1 PHE 39 HB2 -0.10 0.06 0.10 -0.04 3.15 3.18 1zofJ1 PHE 39 HB3 -0.56 -0.06 -0.19 -0.04 3.06 2.20 1zofJ1 PHE 39 HD2 -0.31 0.13 -0.20 -0.04 7.28 6.86 1zofJ1 PHE 39 HE2 -0.49 -0.04 -0.26 -0.04 7.38 6.55 1zofJ1 PHE 39 HZ -0.69 0.03 -0.12 -0.04 7.32 6.50 1zofJ1 PHE 40 H 0.43 0.63 0.41 -0.55 8.34 9.26 1zofJ1 PHE 40 HA -0.31 0.29 1.12 -0.75 4.62 4.97 1zofJ1 PHE 40 HB2 0.03 0.01 0.11 -0.04 3.15 3.25 1zofJ1 PHE 40 HB3 -0.12 -0.05 0.12 -0.04 3.06 2.96 1zofJ1 PHE 40 HD2 -0.04 0.04 -0.16 -0.04 7.28 7.08 1zofJ1 PHE 40 HE2 -0.07 -0.05 -0.33 -0.04 7.38 6.89 1zofJ1 PHE 40 HZ -0.57 0.06 -0.26 -0.04 7.32 6.52 1zofJ1 TRP 41 H -0.17 0.36 0.26 -0.55 7.97 7.88 1zofJ1 TRP 41 HA 0.15 0.08 0.37 -0.75 4.62 4.47 1zofJ1 TRP 41 HB2 0.18 -0.04 0.07 -0.04 3.23 3.40 1zofJ1 TRP 41 HB3 0.22 0.09 -0.13 -0.04 3.23 3.36 1zofJ1 TRP 41 HD1 0.16 -0.01 -0.48 -0.04 7.22 6.85 1zofJ1 TRP 41 HE1 0.28 -0.09 -0.37 -0.04 10.20 9.97 1zofJ1 TRP 41 HE3 -0.20 0.04 -0.36 -0.04 7.59 7.02 1zofJ1 TRP 41 HZ2 -0.03 -0.02 -0.15 -0.04 7.44 7.20 1zofJ1 TRP 41 HZ3 -0.60 -0.06 -0.15 -0.04 7.13 6.29 1zofJ1 TRP 41 HH2 -0.25 0.04 -0.18 -0.04 7.19 6.76 1zofJ1 PRO 42 HA 0.05 0.09 0.48 -0.51 4.44 4.55 1zofJ1 PRO 42 HB2 0.15 -0.12 0.18 -0.04 2.28 2.44 1zofJ1 PRO 42 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1zofJ1 PRO 42 HG2 0.09 -0.01 0.06 -0.04 2.03 2.12 1zofJ1 PRO 42 HG3 0.05 0.18 0.10 -0.04 2.03 2.32 1zofJ1 PRO 42 HD2 0.33 0.05 0.15 -0.04 3.68 4.16 1zofJ1 PRO 42 HD3 0.23 0.12 -0.00 -0.04 3.65 3.95 1zofJ1 LYS 43 H 0.26 0.19 0.04 -0.55 8.42 8.36 1zofJ1 LYS 43 HA 0.10 0.06 0.55 -0.75 4.32 4.28 1zofJ1 LYS 43 HB2 -0.06 0.09 0.01 -0.04 1.87 1.87 1zofJ1 LYS 43 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 1zofJ1 LYS 43 HG2 0.01 -0.15 -0.14 -0.04 1.46 1.13 1zofJ1 LYS 43 HG3 -0.09 0.06 -0.16 -0.04 1.46 1.23 1zofJ1 LYS 43 HD2 -0.12 0.07 -0.09 -0.04 1.69 1.50 1zofJ1 LYS 43 HD3 -0.04 0.02 -0.10 -0.04 1.68 1.51 1zofJ1 LYS 43 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1zofJ1 LYS 43 HE3 -0.08 -0.04 -0.05 -0.04 2.99 2.77 1zofJ1 ASP 44 H 0.01 0.06 0.07 -0.55 8.40 8.00 1zofJ1 ASP 44 HA -1.69 0.09 0.43 -0.75 4.63 2.70 1zofJ1 ASP 44 HB2 -0.15 -0.02 -0.06 -0.04 2.71 2.44 1zofJ1 ASP 44 HB3 -1.03 0.04 0.03 -0.04 2.70 1.70 1zofJ1 PHE 45 H -3.79 0.14 0.11 -0.55 8.34 4.26 1zofJ1 PHE 45 HA -0.57 0.16 0.28 -0.75 4.62 3.74 1zofJ1 PHE 45 HB2 -0.39 0.02 -0.23 -0.04 3.15 2.51 1zofJ1 PHE 45 HB3 -0.20 0.05 0.16 -0.04 3.06 3.03 1zofJ1 PHE 45 HD2 -0.14 0.03 -0.10 -0.04 7.28 7.02 1zofJ1 PHE 45 HE2 0.12 0.03 -0.03 -0.04 7.38 7.46 1zofJ1 PHE 45 HZ 0.16 -0.06 -0.46 -0.04 7.32 6.91 1zofJ1 THR 46 H -0.37 -0.04 -0.36 -0.55 8.28 6.96 1zofJ1 THR 46 HA -0.24 0.05 0.23 -0.75 4.39 3.67 1zofJ1 THR 46 HB 0.03 0.18 0.00 -0.04 4.32 4.50 1zofJ1 THR 46 HG23 0.27 0.04 -0.43 -0.04 1.22 1.06 1zofJ1 PHE 47 H -0.04 -0.02 0.15 -0.55 8.34 7.88 1zofJ1 PHE 47 HA 0.07 0.24 0.71 -0.75 4.62 4.88 1zofJ1 PHE 47 HB2 0.04 -0.10 0.10 -0.04 3.15 3.15 1zofJ1 PHE 47 HB3 0.04 0.00 0.05 -0.04 3.06 3.12 1zofJ1 PHE 47 HD2 0.04 0.06 -0.07 -0.04 7.28 7.27 1zofJ1 PHE 47 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1zofJ1 PHE 47 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 1zofJ1 VAL 48 H 0.15 -0.11 -0.01 -0.55 8.24 7.71 1zofJ1 VAL 48 HA 0.11 0.16 0.56 -0.75 4.13 4.21 1zofJ1 VAL 48 HB 0.09 0.00 0.13 -0.04 2.12 2.31 1zofJ1 VAL 48 HG13 0.09 0.03 0.07 -0.04 0.97 1.12 1zofJ1 VAL 48 HG23 0.06 -0.07 0.16 -0.04 0.95 1.06 1zofJ1 CYS 49 H 0.07 0.06 0.17 -0.55 8.50 8.26 1zofJ1 CYS 49 HA 0.08 0.46 1.01 -0.75 4.58 5.38 1zofJ1 CYS 49 HB2 0.03 -0.10 0.12 -0.04 2.97 2.98 1zofJ1 CYS 49 HB3 0.01 0.03 0.07 -0.04 2.97 3.04 1zofJ1 PRO 50 HA 0.03 0.08 0.48 -0.51 4.44 4.53 1zofJ1 PRO 50 HB2 -0.21 0.02 0.05 -0.04 2.28 2.10 1zofJ1 PRO 50 HB3 -0.38 0.01 0.11 -0.04 2.02 1.71 1zofJ1 PRO 50 HG2 -0.09 0.26 0.04 -0.04 2.03 2.20 1zofJ1 PRO 50 HG3 0.26 0.05 -0.05 -0.04 2.03 2.24 1zofJ1 PRO 50 HD2 -0.02 0.11 0.13 -0.04 3.68 3.87 1zofJ1 PRO 50 HD3 0.09 0.35 0.22 -0.04 3.65 4.26 1zofJ1 THR 51 H 0.01 0.15 -0.98 -0.55 8.28 6.90 1zofJ1 THR 51 HA -0.04 0.06 0.33 -0.75 4.39 3.98 1zofJ1 THR 51 HB -0.02 -0.15 0.17 -0.04 4.32 4.28 1zofJ1 THR 51 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1zofJ1 GLU 52 H 0.04 0.12 -0.23 -0.55 8.60 7.98 1zofJ1 GLU 52 HA 0.03 -0.01 0.43 -0.75 4.29 3.98 1zofJ1 GLU 52 HB2 0.14 -0.07 0.12 -0.04 2.09 2.24 1zofJ1 GLU 52 HB3 0.37 0.10 -0.03 -0.04 1.99 2.39 1zofJ1 GLU 52 HG2 0.15 -0.02 0.08 -0.04 2.34 2.51 1zofJ1 GLU 52 HG3 0.34 0.11 0.11 -0.04 2.34 2.85 1zofJ1 ILE 53 H -0.12 0.00 0.00 -0.55 8.25 7.59 1zofJ1 ILE 53 HA 0.08 -0.01 0.27 -0.75 4.18 3.77 1zofJ1 ILE 53 HB -0.44 0.07 0.07 -0.04 1.89 1.54 1zofJ1 ILE 53 HG12 -1.22 0.03 -0.01 -0.04 1.49 0.24 1zofJ1 ILE 53 HG13 -1.20 -0.00 -0.02 -0.04 1.21 -0.05 1zofJ1 ILE 53 HG23 -0.29 0.01 -0.02 -0.04 0.93 0.58 1zofJ1 ILE 53 HD13 -0.50 -0.00 0.06 -0.04 0.88 0.40 1zofJ1 ILE 54 H -0.11 0.65 -0.50 -0.55 8.25 7.74 1zofJ1 ILE 54 HA -0.10 0.07 0.41 -0.75 4.18 3.81 1zofJ1 ILE 54 HB -0.09 0.05 0.08 -0.04 1.89 1.90 1zofJ1 ILE 54 HG12 -0.13 0.07 -0.06 -0.04 1.49 1.32 1zofJ1 ILE 54 HG13 -0.15 0.03 -0.21 -0.04 1.21 0.85 1zofJ1 ILE 54 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.65 1zofJ1 ILE 54 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 1zofJ1 ALA 55 H -0.12 0.62 0.18 -0.55 8.40 8.54 1zofJ1 ALA 55 HA -0.15 -0.01 0.36 -0.75 4.34 3.78 1zofJ1 ALA 55 HB3 -0.27 -0.02 0.15 -0.04 1.41 1.23 1zofJ1 PHE 56 H -0.21 0.59 -0.17 -0.55 8.34 7.99 1zofJ1 PHE 56 HA -0.20 0.01 0.34 -0.75 4.62 4.02 1zofJ1 PHE 56 HB2 -0.72 0.12 -0.02 -0.04 3.15 2.48 1zofJ1 PHE 56 HB3 -0.88 -0.02 -0.13 -0.04 3.06 1.99 1zofJ1 PHE 56 HD2 -0.69 0.01 -0.09 -0.04 7.28 6.47 1zofJ1 PHE 56 HE2 -0.36 0.00 -0.12 -0.04 7.38 6.85 1zofJ1 PHE 56 HZ -0.22 0.01 -0.21 -0.04 7.32 6.86 1zofJ1 ASP 57 H 0.07 0.61 -0.10 -0.55 8.40 8.44 1zofJ1 ASP 57 HA 0.31 -0.07 0.47 -0.75 4.63 4.59 1zofJ1 ASP 57 HB2 0.33 0.06 0.23 -0.04 2.71 3.29 1zofJ1 ASP 57 HB3 0.04 0.14 0.20 -0.04 2.70 3.04 1zofJ1 LYS 58 H -0.03 0.52 -0.34 -0.55 8.42 8.02 1zofJ1 LYS 58 HA -0.02 0.06 0.53 -0.75 4.32 4.13 1zofJ1 LYS 58 HB2 -0.08 0.11 0.07 -0.04 1.87 1.93 1zofJ1 LYS 58 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 1zofJ1 LYS 58 HG2 -0.06 0.39 -0.09 -0.04 1.46 1.66 1zofJ1 LYS 58 HG3 -0.06 -0.09 -0.07 -0.04 1.46 1.20 1zofJ1 LYS 58 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.53 1zofJ1 LYS 58 HD3 -0.03 -0.06 -0.36 -0.04 1.68 1.19 1zofJ1 LYS 58 HE2 -0.06 0.07 0.00 -0.04 2.99 2.96 1zofJ1 LYS 58 HE3 -0.06 -0.05 -0.06 -0.04 2.99 2.77 1zofJ1 ARG 59 H 0.01 0.42 -0.27 -0.55 8.46 8.07 1zofJ1 ARG 59 HA -0.09 0.14 0.95 -0.75 4.34 4.59 1zofJ1 ARG 59 HB2 0.14 0.11 0.05 -0.04 1.90 2.16 1zofJ1 ARG 59 HB3 -0.29 -0.10 0.05 -0.04 1.80 1.42 1zofJ1 ARG 59 HG2 -0.22 0.02 -0.05 -0.04 1.67 1.38 1zofJ1 ARG 59 HG3 -0.21 -0.02 -0.03 -0.04 1.67 1.37 1zofJ1 ARG 59 HD2 -0.12 -0.04 -0.32 -0.04 3.22 2.69 1zofJ1 ARG 59 HD3 -0.14 0.46 -0.02 -0.04 3.22 3.48 1zofJ1 VAL 60 H 0.09 0.40 -0.07 -0.55 8.24 8.11 1zofJ1 VAL 60 HA 0.16 0.01 0.31 -0.75 4.13 3.86 1zofJ1 VAL 60 HB -0.05 0.01 0.03 -0.04 2.12 2.06 1zofJ1 VAL 60 HG13 0.22 0.01 0.09 -0.04 0.97 1.25 1zofJ1 VAL 60 HG23 0.00 0.07 0.03 -0.04 0.95 1.01 1zofJ1 LYS 61 H -0.06 0.15 -0.45 -0.55 8.42 7.50 1zofJ1 LYS 61 HA -0.20 0.08 0.52 -0.75 4.32 3.98 1zofJ1 LYS 61 HB2 -0.04 0.03 0.04 -0.04 1.87 1.86 1zofJ1 LYS 61 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1zofJ1 LYS 61 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1zofJ1 LYS 61 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1zofJ1 LYS 61 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1zofJ1 LYS 61 HD3 -0.20 -0.01 -0.10 -0.04 1.68 1.33 1zofJ1 LYS 61 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1zofJ1 LYS 61 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 1zofJ1 ASP 62 H -0.08 0.16 -0.05 -0.55 8.40 7.89 1zofJ1 ASP 62 HA -0.06 0.03 0.42 -0.75 4.63 4.27 1zofJ1 ASP 62 HB2 -0.37 0.05 0.14 -0.04 2.71 2.49 1zofJ1 ASP 62 HB3 -0.22 -0.01 0.06 -0.04 2.70 2.49 1zofJ1 PHE 63 H 0.03 0.60 -0.23 -0.55 8.34 8.19 1zofJ1 PHE 63 HA 0.10 0.02 0.37 -0.75 4.62 4.35 1zofJ1 PHE 63 HB2 0.08 0.11 -0.01 -0.04 3.15 3.28 1zofJ1 PHE 63 HB3 0.22 0.06 -0.22 -0.04 3.06 3.07 1zofJ1 PHE 63 HD2 -0.02 -0.00 -0.27 -0.04 7.28 6.96 1zofJ1 PHE 63 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.09 1zofJ1 PHE 63 HZ -0.05 -0.02 -0.09 -0.04 7.32 7.12 1zofJ1 HIS 64 H 0.22 0.45 -0.05 -0.55 8.41 8.49 1zofJ1 HIS 64 HA 0.16 0.11 0.44 -0.75 4.63 4.59 1zofJ1 HIS 64 HB2 0.10 0.08 0.23 -0.04 3.26 3.64 1zofJ1 HIS 64 HB3 0.09 -0.06 0.02 -0.04 3.20 3.20 1zofJ1 HIS 64 HD2 0.08 -0.05 0.03 -0.04 6.97 6.98 1zofJ1 HIS 64 HE1 0.14 -0.17 0.14 -0.04 7.75 7.82 1zofJ1 GLU 65 H 0.16 0.53 -0.22 -0.55 8.60 8.52 1zofJ1 GLU 65 HA 0.10 -0.01 0.41 -0.75 4.29 4.03 1zofJ1 GLU 65 HB2 0.04 0.20 0.12 -0.04 2.09 2.41 1zofJ1 GLU 65 HB3 0.05 -0.07 0.09 -0.04 1.99 2.01 1zofJ1 GLU 65 HG2 0.07 -0.08 0.05 -0.04 2.34 2.33 1zofJ1 GLU 65 HG3 0.06 0.49 0.13 -0.04 2.34 2.97 1zofJ1 LYS 66 H 0.20 0.32 -0.51 -0.55 8.42 7.88 1zofJ1 LYS 66 HA 0.14 0.11 0.71 -0.75 4.32 4.53 1zofJ1 LYS 66 HB2 0.33 0.02 0.09 -0.04 1.87 2.28 1zofJ1 LYS 66 HB3 0.29 -0.04 0.11 -0.04 1.79 2.11 1zofJ1 LYS 66 HG2 0.01 0.25 -0.01 -0.04 1.46 1.67 1zofJ1 LYS 66 HG3 -0.03 -0.09 -0.07 -0.04 1.46 1.23 1zofJ1 LYS 66 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 1zofJ1 LYS 66 HD3 0.04 0.03 -0.15 -0.04 1.68 1.56 1zofJ1 LYS 66 HE2 -0.07 -0.04 -0.08 -0.04 2.99 2.77 1zofJ1 LYS 66 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1zofJ1 GLY 67 H 0.19 0.59 -0.32 -0.55 8.43 8.34 1zofJ1 GLY 67 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1zofJ1 GLY 67 HA3 -0.02 0.05 0.57 -0.51 4.01 4.10 1zofJ1 PHE 68 H 0.45 0.59 -0.09 -0.55 8.34 8.74 1zofJ1 PHE 68 HA 0.08 0.30 0.84 -0.75 4.62 5.09 1zofJ1 PHE 68 HB2 0.28 -0.02 -0.12 -0.04 3.15 3.25 1zofJ1 PHE 68 HB3 0.06 -0.02 -0.19 -0.04 3.06 2.87 1zofJ1 PHE 68 HD2 0.11 -0.03 -0.41 -0.04 7.28 6.92 1zofJ1 PHE 68 HE2 0.09 0.04 -0.11 -0.04 7.38 7.36 1zofJ1 PHE 68 HZ 0.09 -0.02 -0.08 -0.04 7.32 7.27 1zofJ1 ASN 69 H 0.16 0.24 0.41 -0.55 8.53 8.79 1zofJ1 ASN 69 HA 0.27 0.19 0.86 -0.75 4.76 5.32 1zofJ1 ASN 69 HB2 0.09 0.01 0.12 -0.04 2.88 3.06 1zofJ1 ASN 69 HB3 0.14 0.05 0.05 -0.04 2.79 2.99 1zofJ1 ASN 69 HD21 -0.04 -0.00 -0.24 -0.04 7.03 6.71 1zofJ1 ASN 69 HD22 0.04 0.22 -0.28 -0.04 7.74 7.68 1zofJ1 VAL 70 H 0.23 0.23 0.21 -0.55 8.24 8.36 1zofJ1 VAL 70 HA -0.10 0.26 1.05 -0.75 4.13 4.58 1zofJ1 VAL 70 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 1zofJ1 VAL 70 HG13 -0.44 -0.00 -0.12 -0.04 0.97 0.37 1zofJ1 VAL 70 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 1zofJ1 ILE 71 H -0.01 0.73 0.29 -0.55 8.25 8.71 1zofJ1 ILE 71 HA 0.10 0.24 0.88 -0.75 4.18 4.65 1zofJ1 ILE 71 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 1zofJ1 ILE 71 HG12 0.29 0.07 -0.13 -0.04 1.49 1.68 1zofJ1 ILE 71 HG13 0.15 -0.14 -0.73 -0.04 1.21 0.45 1zofJ1 ILE 71 HG23 0.19 -0.02 -0.21 -0.04 0.93 0.85 1zofJ1 ILE 71 HD13 0.24 0.04 -0.14 -0.04 0.88 0.97 1zofJ1 GLY 72 H 0.01 0.59 0.24 -0.55 8.43 8.72 1zofJ1 GLY 72 HA2 -1.28 0.31 1.08 -0.51 4.01 3.61 1zofJ1 GLY 72 HA3 -0.84 -0.03 0.32 -0.51 4.01 2.95 1zofJ1 VAL 73 H -0.93 0.71 0.48 -0.55 8.24 7.95 1zofJ1 VAL 73 HA -0.50 0.18 1.03 -0.75 4.13 4.09 1zofJ1 VAL 73 HB -0.50 -0.04 -0.01 -0.04 2.12 1.53 1zofJ1 VAL 73 HG13 -0.65 0.06 -0.37 -0.04 0.97 -0.04 1zofJ1 VAL 73 HG23 -0.79 -0.02 -0.26 -0.04 0.95 -0.16 1zofJ1 SER 74 H -0.38 0.62 0.39 -0.55 8.46 8.55 1zofJ1 SER 74 HA -0.62 0.20 0.85 -0.75 4.49 4.16 1zofJ1 SER 74 HB2 -2.04 0.13 -0.09 -0.04 3.95 1.90 1zofJ1 SER 74 HB3 -0.18 0.03 -0.00 -0.04 3.93 3.73 1zofJ1 ILE 75 H -0.18 0.30 0.25 -0.55 8.25 8.07 1zofJ1 ILE 75 HA -0.12 0.06 0.35 -0.75 4.18 3.71 1zofJ1 ILE 75 HB -0.06 0.11 0.23 -0.04 1.89 2.13 1zofJ1 ILE 75 HG12 -0.03 0.14 0.34 -0.04 1.49 1.89 1zofJ1 ILE 75 HG13 -0.09 0.00 0.33 -0.04 1.21 1.42 1zofJ1 ILE 75 HG23 -0.04 -0.01 0.07 -0.04 0.93 0.91 1zofJ1 ILE 75 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.64 1zofJ1 ASP 76 H -0.14 -0.04 -0.80 -0.55 8.40 6.86 1zofJ1 ASP 76 HA -0.09 0.15 0.62 -0.75 4.63 4.55 1zofJ1 ASP 76 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.69 1zofJ1 ASP 76 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 1zofJ1 SER 77 H -0.10 0.09 0.16 -0.55 8.46 8.06 1zofJ1 SER 77 HA -0.16 0.14 0.43 -0.75 4.49 4.15 1zofJ1 SER 77 HB2 -0.07 -0.01 0.23 -0.04 3.95 4.06 1zofJ1 SER 77 HB3 -0.07 0.16 0.19 -0.04 3.93 4.17 1zofJ1 GLU 78 H -0.10 0.20 0.20 -0.55 8.60 8.36 1zofJ1 GLU 78 HA -0.10 0.19 0.49 -0.75 4.29 4.12 1zofJ1 GLU 78 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 1zofJ1 GLU 78 HB3 -0.04 0.13 0.03 -0.04 1.99 2.06 1zofJ1 GLU 78 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1zofJ1 GLU 78 HG3 -0.05 0.06 -0.07 -0.04 2.34 2.24 1zofJ1 GLN 79 H -0.02 0.05 -0.12 -0.55 8.47 7.83 1zofJ1 GLN 79 HA 0.02 0.15 0.40 -0.75 4.36 4.18 1zofJ1 GLN 79 HB2 0.04 0.05 -0.05 -0.04 2.15 2.15 1zofJ1 GLN 79 HB3 0.00 0.10 0.06 -0.04 2.02 2.14 1zofJ1 GLN 79 HG2 -0.02 -0.17 0.10 -0.04 2.40 2.27 1zofJ1 GLN 79 HG3 -0.02 0.11 0.05 -0.04 2.39 2.49 1zofJ1 GLN 79 HE21 -0.06 0.05 0.00 -0.04 6.97 6.92 1zofJ1 GLN 79 HE22 -0.05 0.06 0.02 -0.04 7.69 7.67 1zofJ1 VAL 80 H 0.06 0.05 -0.21 -0.55 8.24 7.59 1zofJ1 VAL 80 HA 0.28 0.10 0.35 -0.75 4.13 4.10 1zofJ1 VAL 80 HB 0.12 0.06 0.04 -0.04 2.12 2.31 1zofJ1 VAL 80 HG13 -0.00 0.08 0.01 -0.04 0.97 1.02 1zofJ1 VAL 80 HG23 0.27 0.02 -0.20 -0.04 0.95 1.00 1zofJ1 HIS 81 H 0.19 0.17 -0.68 -0.55 8.41 7.55 1zofJ1 HIS 81 HA 0.29 0.00 0.33 -0.75 4.63 4.49 1zofJ1 HIS 81 HB2 0.13 0.03 0.17 -0.04 3.26 3.55 1zofJ1 HIS 81 HB3 0.15 0.05 -0.05 -0.04 3.20 3.31 1zofJ1 HIS 81 HD2 0.02 0.05 -0.37 -0.04 6.97 6.62 1zofJ1 HIS 81 HE1 0.07 -0.15 -0.09 -0.04 7.75 7.53 1zofJ1 PHE 82 H 0.39 0.60 -0.02 -0.55 8.34 8.76 1zofJ1 PHE 82 HA 0.08 0.05 0.37 -0.75 4.62 4.36 1zofJ1 PHE 82 HB2 0.08 0.03 0.18 -0.04 3.15 3.39 1zofJ1 PHE 82 HB3 0.10 0.10 0.20 -0.04 3.06 3.41 1zofJ1 PHE 82 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.22 1zofJ1 PHE 82 HE2 0.03 0.11 0.01 -0.04 7.38 7.48 1zofJ1 PHE 82 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1zofJ1 ALA 83 H 0.41 0.60 -0.18 -0.55 8.40 8.67 1zofJ1 ALA 83 HA 0.28 0.01 0.32 -0.75 4.34 4.20 1zofJ1 ALA 83 HB3 0.45 0.03 0.05 -0.04 1.41 1.90 1zofJ1 TRP 84 H 0.37 0.57 -0.10 -0.55 7.97 8.25 1zofJ1 TRP 84 HA -0.52 -0.01 0.37 -0.75 4.62 3.71 1zofJ1 TRP 84 HB2 -0.58 0.09 0.19 -0.04 3.23 2.89 1zofJ1 TRP 84 HB3 -0.27 0.12 0.08 -0.04 3.23 3.12 1zofJ1 TRP 84 HD1 -0.69 -0.01 0.08 -0.04 7.22 6.56 1zofJ1 TRP 84 HE1 -0.21 0.46 -0.00 -0.04 10.20 10.41 1zofJ1 TRP 84 HE3 -0.10 0.08 -0.01 -0.04 7.59 7.52 1zofJ1 TRP 84 HZ2 -0.14 0.13 -0.02 -0.04 7.44 7.38 1zofJ1 TRP 84 HZ3 -0.31 0.01 -0.12 -0.04 7.13 6.67 1zofJ1 TRP 84 HH2 -0.28 0.01 -0.03 -0.04 7.19 6.84 1zofJ1 LYS 85 H 0.05 0.47 -0.37 -0.55 8.42 8.02 1zofJ1 LYS 85 HA -0.25 0.07 0.31 -0.75 4.32 3.69 1zofJ1 LYS 85 HB2 -0.11 0.09 0.14 -0.04 1.87 1.95 1zofJ1 LYS 85 HB3 -0.25 -0.00 -0.06 -0.04 1.79 1.43 1zofJ1 LYS 85 HG2 -0.23 -0.09 0.06 -0.04 1.46 1.16 1zofJ1 LYS 85 HG3 -0.27 -0.04 0.04 -0.04 1.46 1.14 1zofJ1 LYS 85 HD2 -0.09 -0.08 -0.07 -0.04 1.69 1.41 1zofJ1 LYS 85 HD3 -0.14 -0.04 -0.03 -0.04 1.68 1.43 1zofJ1 LYS 85 HE2 -0.32 -0.12 -0.01 -0.04 2.99 2.50 1zofJ1 LYS 85 HE3 -0.15 0.24 -0.03 -0.04 2.99 3.00 1zofJ1 ASN 86 H -0.09 0.52 -0.10 -0.55 8.53 8.31 1zofJ1 ASN 86 HA -0.12 0.07 0.65 -0.75 4.76 4.60 1zofJ1 ASN 86 HB2 -0.09 0.06 0.07 -0.04 2.88 2.88 1zofJ1 ASN 86 HB3 -0.08 -0.08 0.11 -0.04 2.79 2.70 1zofJ1 ASN 86 HD21 -1.79 -0.06 -0.05 -0.04 7.03 5.09 1zofJ1 ASN 86 HD22 -0.85 0.24 -0.12 -0.04 7.74 6.97 1zofJ1 THR 87 H 0.08 0.28 -0.30 -0.55 8.28 7.79 1zofJ1 THR 87 HA 0.11 0.11 0.65 -0.75 4.39 4.51 1zofJ1 THR 87 HB 0.32 -0.04 0.14 -0.04 4.32 4.70 1zofJ1 THR 87 HG23 0.26 -0.01 -0.19 -0.04 1.22 1.24 1zofJ1 PRO 88 HA -0.01 0.03 0.41 -0.51 4.44 4.35 1zofJ1 PRO 88 HB2 0.03 -0.10 0.11 -0.04 2.28 2.28 1zofJ1 PRO 88 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1zofJ1 PRO 88 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1zofJ1 PRO 88 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1zofJ1 PRO 88 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 1zofJ1 PRO 88 HD3 0.04 0.37 0.35 -0.04 3.65 4.38 1zofJ1 VAL 89 H -0.04 0.15 0.10 -0.55 8.24 7.90 1zofJ1 VAL 89 HA -0.05 0.27 -0.02 -0.75 4.13 3.58 1zofJ1 VAL 89 HB -0.06 0.08 -0.10 -0.04 2.12 2.00 1zofJ1 VAL 89 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.72 1zofJ1 VAL 89 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1zofJ1 GLU 90 H 0.00 0.03 -0.27 -0.55 8.60 7.82 1zofJ1 GLU 90 HA 0.01 0.15 0.50 -0.75 4.29 4.19 1zofJ1 GLU 90 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1zofJ1 GLU 90 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1zofJ1 GLU 90 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1zofJ1 GLU 90 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1zofJ1 LYS 91 H 0.04 0.21 -0.31 -0.55 8.42 7.81 1zofJ1 LYS 91 HA 0.06 0.10 0.52 -0.75 4.32 4.24 1zofJ1 LYS 91 HB2 0.08 0.10 0.08 -0.04 1.87 2.09 1zofJ1 LYS 91 HB3 0.08 -0.00 0.18 -0.04 1.79 2.00 1zofJ1 LYS 91 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1zofJ1 LYS 91 HG3 0.03 -0.11 -0.01 -0.04 1.46 1.34 1zofJ1 LYS 91 HD2 0.04 -0.01 0.09 -0.04 1.69 1.77 1zofJ1 LYS 91 HD3 0.05 0.02 0.06 -0.04 1.68 1.76 1zofJ1 LYS 91 HE2 0.02 0.01 0.03 -0.04 2.99 3.02 1zofJ1 LYS 91 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1zofJ1 GLY 92 H 0.08 0.24 -0.90 -0.55 8.43 7.31 1zofJ1 GLY 92 HA2 0.15 0.03 0.28 -0.51 4.01 3.97 1zofJ1 GLY 92 HA3 0.22 0.09 0.65 -0.51 4.01 4.46 1zofJ1 GLY 93 H 0.15 0.17 -0.63 -0.55 8.43 7.57 1zofJ1 GLY 93 HA2 0.31 -0.07 0.26 -0.51 4.01 4.00 1zofJ1 GLY 93 HA3 0.07 0.40 -0.11 -0.51 4.01 3.87 1zofJ1 ILE 94 H -0.35 0.66 0.34 -0.55 8.25 8.35 1zofJ1 ILE 94 HA -0.58 0.12 0.85 -0.75 4.18 3.82 1zofJ1 ILE 94 HB -2.26 -0.11 -0.03 -0.04 1.89 -0.55 1zofJ1 ILE 94 HG12 -1.40 -0.10 -0.01 -0.04 1.49 -0.06 1zofJ1 ILE 94 HG13 -0.72 0.02 0.08 -0.04 1.21 0.54 1zofJ1 ILE 94 HG23 -0.56 0.07 -0.24 -0.04 0.93 0.16 1zofJ1 ILE 94 HD13 -1.16 -0.01 0.04 -0.04 0.88 -0.28 1zofJ1 GLY 95 H -0.22 0.21 0.12 -0.55 8.43 7.99 1zofJ1 GLY 95 HA2 -0.14 -0.02 0.40 -0.51 4.01 3.74 1zofJ1 GLY 95 HA3 -0.17 0.04 0.52 -0.51 4.01 3.90 1zofJ1 GLN 96 H -0.13 0.04 0.13 -0.55 8.47 7.96 1zofJ1 GLN 96 HA -0.19 0.06 0.47 -0.75 4.36 3.94 1zofJ1 GLN 96 HB2 -0.11 -0.09 0.20 -0.04 2.15 2.11 1zofJ1 GLN 96 HB3 -0.10 -0.00 0.23 -0.04 2.02 2.11 1zofJ1 GLN 96 HG2 -0.16 0.02 -0.02 -0.04 2.40 2.20 1zofJ1 GLN 96 HG3 -0.11 -0.07 0.00 -0.04 2.39 2.18 1zofJ1 GLN 96 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1zofJ1 GLN 96 HE22 -0.09 -0.05 0.05 -0.04 7.69 7.56 1zofJ1 VAL 97 H -0.29 0.32 0.33 -0.55 8.24 8.05 1zofJ1 VAL 97 HA -0.18 0.02 0.36 -0.75 4.13 3.58 1zofJ1 VAL 97 HB -0.60 -0.18 0.16 -0.04 2.12 1.46 1zofJ1 VAL 97 HG13 -0.33 0.07 0.06 -0.04 0.97 0.73 1zofJ1 VAL 97 HG23 -0.72 0.02 -0.01 -0.04 0.95 0.20 1zofJ1 SER 98 H -0.06 0.09 0.21 -0.55 8.46 8.15 1zofJ1 SER 98 HA -0.04 0.23 0.82 -0.75 4.49 4.75 1zofJ1 SER 98 HB2 0.07 -0.03 0.18 -0.04 3.95 4.12 1zofJ1 SER 98 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1zofJ1 PHE 99 H -0.50 0.10 -0.12 -0.55 8.34 7.27 1zofJ1 PHE 99 HA 0.08 0.22 1.03 -0.75 4.62 5.19 1zofJ1 PHE 99 HB2 0.10 0.30 0.07 -0.04 3.15 3.58 1zofJ1 PHE 99 HB3 0.09 -0.07 -0.02 -0.04 3.06 3.01 1zofJ1 PHE 99 HD2 0.04 0.15 -0.18 -0.04 7.28 7.25 1zofJ1 PHE 99 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 1zofJ1 PHE 99 HZ -0.04 -0.04 -0.00 -0.04 7.32 7.20 1zofJ1 PRO 100 HA -0.08 0.26 0.44 -0.51 4.44 4.55 1zofJ1 PRO 100 HB2 -0.24 -0.03 -0.02 -0.04 2.28 1.95 1zofJ1 PRO 100 HB3 -0.41 -0.04 -0.09 -0.04 2.02 1.44 1zofJ1 PRO 100 HG2 0.21 0.08 0.07 -0.04 2.03 2.34 1zofJ1 PRO 100 HG3 0.09 -0.07 0.05 -0.04 2.03 2.06 1zofJ1 PRO 100 HD2 0.24 0.41 0.41 -0.04 3.68 4.70 1zofJ1 PRO 100 HD3 0.24 0.10 0.32 -0.04 3.65 4.27 1zofJ1 MET 101 H -0.09 0.51 0.21 -0.55 8.47 8.55 1zofJ1 MET 101 HA 0.06 0.27 0.93 -0.75 4.52 5.02 1zofJ1 MET 101 HB2 -0.08 -0.09 0.18 -0.04 2.15 2.12 1zofJ1 MET 101 HB3 -0.29 -0.05 -0.02 -0.04 2.03 1.63 1zofJ1 MET 101 HG2 0.04 -0.04 -0.13 -0.04 2.63 2.46 1zofJ1 MET 101 HG3 -0.25 0.22 -0.19 -0.04 2.56 2.30 1zofJ1 MET 101 HE3 -0.12 -0.03 -0.07 -0.04 2.10 1.84 1zofJ1 VAL 102 H -0.15 0.83 0.40 -0.55 8.24 8.77 1zofJ1 VAL 102 HA -0.10 0.14 0.84 -0.75 4.13 4.26 1zofJ1 VAL 102 HB -0.34 -0.06 -0.01 -0.04 2.12 1.67 1zofJ1 VAL 102 HG13 -0.32 -0.01 -0.31 -0.04 0.97 0.29 1zofJ1 VAL 102 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.60 1zofJ1 ALA 103 H -0.08 0.68 0.29 -0.55 8.40 8.74 1zofJ1 ALA 103 HA -0.23 0.35 0.91 -0.75 4.34 4.61 1zofJ1 ALA 103 HB3 -0.17 -0.02 0.15 -0.04 1.41 1.33 1zofJ1 ASP 104 H -0.20 0.61 0.13 -0.55 8.40 8.39 1zofJ1 ASP 104 HA -0.14 0.07 0.53 -0.75 4.63 4.34 1zofJ1 ASP 104 HB2 -0.19 0.05 -0.08 -0.04 2.71 2.45 1zofJ1 ASP 104 HB3 -0.13 0.09 -0.13 -0.04 2.70 2.50 1zofJ1 ILE 105 H -0.10 0.53 -0.48 -0.55 8.25 7.64 1zofJ1 ILE 105 HA -0.09 0.24 0.19 -0.75 4.18 3.77 1zofJ1 ILE 105 HB -0.08 -0.05 0.06 -0.04 1.89 1.78 1zofJ1 ILE 105 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 1zofJ1 ILE 105 HG13 -0.04 0.06 -0.11 -0.04 1.21 1.07 1zofJ1 ILE 105 HG23 -0.04 0.03 0.05 -0.04 0.93 0.92 1zofJ1 ILE 105 HD13 -0.06 0.01 0.07 -0.04 0.88 0.86 1zofJ1 THR 106 H -0.04 0.02 -0.25 -0.55 8.28 7.46 1zofJ1 THR 106 HA -0.03 0.27 0.73 -0.75 4.39 4.61 1zofJ1 THR 106 HB -0.01 0.08 0.17 -0.04 4.32 4.52 1zofJ1 THR 106 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 1zofJ1 LYS 107 H -0.04 0.73 -0.30 -0.55 8.42 8.25 1zofJ1 LYS 107 HA -0.03 -0.02 0.27 -0.75 4.32 3.79 1zofJ1 LYS 107 HB2 -0.02 0.17 -0.05 -0.04 1.87 1.94 1zofJ1 LYS 107 HB3 -0.01 -0.13 0.02 -0.04 1.79 1.63 1zofJ1 LYS 107 HG2 -0.03 0.06 -0.04 -0.04 1.46 1.40 1zofJ1 LYS 107 HG3 -0.03 0.03 -0.37 -0.04 1.46 1.05 1zofJ1 LYS 107 HD2 -0.02 0.03 -0.15 -0.04 1.69 1.52 1zofJ1 LYS 107 HD3 -0.01 -0.10 -0.24 -0.04 1.68 1.29 1zofJ1 LYS 107 HE2 -0.02 -0.05 0.07 -0.04 2.99 2.94 1zofJ1 LYS 107 HE3 -0.01 0.07 0.22 -0.04 2.99 3.22 1zofJ1 SER 108 H -0.01 -0.00 -0.67 -0.55 8.46 7.23 1zofJ1 SER 108 HA 0.01 0.17 0.40 -0.75 4.49 4.31 1zofJ1 SER 108 HB2 0.02 0.08 0.00 -0.04 3.95 4.01 1zofJ1 SER 108 HB3 0.01 0.08 0.01 -0.04 3.93 3.98 1zofJ1 ILE 109 H 0.00 0.06 -0.13 -0.55 8.25 7.63 1zofJ1 ILE 109 HA 0.18 0.17 0.25 -0.75 4.18 4.04 1zofJ1 ILE 109 HB -0.03 -0.09 -0.08 -0.04 1.89 1.65 1zofJ1 ILE 109 HG12 -0.03 0.10 -0.09 -0.04 1.49 1.43 1zofJ1 ILE 109 HG13 -0.09 -0.12 -0.02 -0.04 1.21 0.94 1zofJ1 ILE 109 HG23 0.13 0.04 -0.28 -0.04 0.93 0.77 1zofJ1 ILE 109 HD13 -0.84 0.01 -0.19 -0.04 0.88 -0.19 1zofJ1 SER 110 H 0.07 0.06 -0.40 -0.55 8.46 7.65 1zofJ1 SER 110 HA -0.09 0.07 0.22 -0.75 4.49 3.93 1zofJ1 SER 110 HB2 0.00 0.18 -0.10 -0.04 3.95 3.99 1zofJ1 SER 110 HB3 -0.06 -0.06 -0.20 -0.04 3.93 3.57 1zofJ1 ARG 111 H 0.02 0.39 -0.39 -0.55 8.46 7.94 1zofJ1 ARG 111 HA -0.01 -0.04 0.46 -0.75 4.34 3.99 1zofJ1 ARG 111 HB2 0.00 0.18 0.25 -0.04 1.90 2.29 1zofJ1 ARG 111 HB3 -0.00 0.04 0.02 -0.04 1.80 1.82 1zofJ1 ARG 111 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1zofJ1 ARG 111 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.57 1zofJ1 ARG 111 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1zofJ1 ARG 111 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1zofJ1 ASP 112 H 0.05 0.59 -0.04 -0.55 8.40 8.45 1zofJ1 ASP 112 HA -0.06 0.03 0.34 -0.75 4.63 4.19 1zofJ1 ASP 112 HB2 0.12 0.06 0.12 -0.04 2.71 2.97 1zofJ1 ASP 112 HB3 -0.15 0.02 -0.06 -0.04 2.70 2.47 1zofJ1 TYR 113 H 0.16 0.33 -0.32 -0.55 8.29 7.91 1zofJ1 TYR 113 HA -0.20 0.20 0.65 -0.75 4.56 4.45 1zofJ1 TYR 113 HB2 -0.32 -0.06 -0.07 -0.04 3.06 2.58 1zofJ1 TYR 113 HB3 -0.42 -0.05 -0.04 -0.04 2.98 2.43 1zofJ1 TYR 113 HD2 -0.75 0.09 -0.09 -0.04 7.15 6.36 1zofJ1 TYR 113 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1zofJ1 ASP 114 H -0.02 0.36 -0.58 -0.55 8.40 7.61 1zofJ1 ASP 114 HA -0.02 0.01 0.36 -0.75 4.63 4.23 1zofJ1 ASP 114 HB2 -0.02 0.09 -0.23 -0.04 2.71 2.51 1zofJ1 ASP 114 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 1zofJ1 VAL 115 H -0.09 0.52 0.03 -0.55 8.24 8.15 1zofJ1 VAL 115 HA -0.00 0.25 0.82 -0.75 4.13 4.45 1zofJ1 VAL 115 HB -0.14 -0.17 0.05 -0.04 2.12 1.81 1zofJ1 VAL 115 HG13 -0.01 0.05 -0.34 -0.04 0.97 0.63 1zofJ1 VAL 115 HG23 -0.77 0.00 -0.17 -0.04 0.95 -0.02 1zofJ1 LEU 116 H -0.03 0.19 -0.12 -0.55 8.37 7.86 1zofJ1 LEU 116 HA 0.02 -0.01 0.18 -0.75 4.35 3.79 1zofJ1 LEU 116 HB2 -0.02 -0.12 -0.40 -0.04 1.64 1.06 1zofJ1 LEU 116 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.57 1zofJ1 LEU 116 HG -0.01 0.11 -0.15 -0.04 1.64 1.54 1zofJ1 LEU 116 HD13 -0.02 0.01 -0.43 -0.04 0.93 0.44 1zofJ1 LEU 116 HD23 0.01 0.02 -0.39 -0.04 0.89 0.48 1zofJ1 PHE 117 H 0.16 0.73 0.23 -0.55 8.34 8.91 1zofJ1 PHE 117 HA -0.01 0.11 0.80 -0.75 4.62 4.77 1zofJ1 PHE 117 HB2 -0.00 0.02 0.02 -0.04 3.15 3.15 1zofJ1 PHE 117 HB3 -0.00 0.18 0.19 -0.04 3.06 3.39 1zofJ1 PHE 117 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.14 1zofJ1 PHE 117 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1zofJ1 PHE 117 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1zofJ1 GLU 118 H -0.57 0.21 0.13 -0.55 8.60 7.82 1zofJ1 GLU 118 HA -0.31 0.06 0.32 -0.75 4.29 3.62 1zofJ1 GLU 118 HB2 -0.44 0.04 -0.13 -0.04 2.09 1.53 1zofJ1 GLU 118 HB3 -0.23 0.04 0.20 -0.04 1.99 1.96 1zofJ1 GLU 118 HG2 -0.45 0.03 0.07 -0.04 2.34 1.95 1zofJ1 GLU 118 HG3 -1.61 -0.04 0.01 -0.04 2.34 0.66 1zofJ1 GLU 119 H -0.10 0.11 -0.38 -0.55 8.60 7.69 1zofJ1 GLU 119 HA -0.04 -0.01 0.13 -0.75 4.29 3.61 1zofJ1 GLU 119 HB2 -0.05 0.13 -0.29 -0.04 2.09 1.84 1zofJ1 GLU 119 HB3 -0.03 0.01 0.13 -0.04 1.99 2.05 1zofJ1 GLU 119 HG2 -0.07 -0.09 -0.16 -0.04 2.34 1.97 1zofJ1 GLU 119 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 1zofJ1 ALA 120 H 0.01 0.45 -0.66 -0.55 8.40 7.65 1zofJ1 ALA 120 HA 0.00 0.23 1.16 -0.75 4.34 4.98 1zofJ1 ALA 120 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 1zofJ1 ILE 121 H 0.13 0.36 0.21 -0.55 8.25 8.39 1zofJ1 ILE 121 HA 0.01 0.20 1.07 -0.75 4.18 4.71 1zofJ1 ILE 121 HB 0.02 0.10 0.15 -0.04 1.89 2.13 1zofJ1 ILE 121 HG12 0.14 -0.01 0.03 -0.04 1.49 1.61 1zofJ1 ILE 121 HG13 0.11 -0.01 -0.16 -0.04 1.21 1.12 1zofJ1 ILE 121 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1zofJ1 ILE 121 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 1zofJ1 ALA 122 H -0.00 0.17 0.21 -0.55 8.40 8.23 1zofJ1 ALA 122 HA 0.02 0.12 0.43 -0.75 4.34 4.16 1zofJ1 ALA 122 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1zofJ1 LEU 123 H 0.00 0.46 0.21 -0.55 8.37 8.50 1zofJ1 LEU 123 HA -0.00 0.06 0.50 -0.75 4.35 4.16 1zofJ1 LEU 123 HB2 0.01 0.07 0.14 -0.04 1.64 1.83 1zofJ1 LEU 123 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 1zofJ1 LEU 123 HG -0.03 -0.02 0.01 -0.04 1.64 1.55 1zofJ1 LEU 123 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 1zofJ1 LEU 123 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1zofJ1 ARG 124 H 0.04 0.39 0.23 -0.55 8.46 8.57 1zofJ1 ARG 124 HA 0.23 0.20 0.60 -0.75 4.34 4.62 1zofJ1 ARG 124 HB2 0.07 0.11 0.25 -0.04 1.90 2.29 1zofJ1 ARG 124 HB3 0.14 -0.07 0.10 -0.04 1.80 1.93 1zofJ1 ARG 124 HG2 0.20 -0.06 0.07 -0.04 1.67 1.84 1zofJ1 ARG 124 HG3 0.15 -0.01 -0.02 -0.04 1.67 1.75 1zofJ1 ARG 124 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.08 1zofJ1 ARG 124 HD3 0.07 0.21 -0.02 -0.04 3.22 3.43 1zofJ1 GLY 125 H 0.22 0.28 0.12 -0.55 8.43 8.50 1zofJ1 GLY 125 HA2 -0.04 0.24 1.21 -0.51 4.01 4.91 1zofJ1 GLY 125 HA3 -0.09 0.02 0.27 -0.51 4.01 3.71 1zofJ1 ALA 126 H -0.32 0.79 0.42 -0.55 8.40 8.74 1zofJ1 ALA 126 HA 0.03 0.33 1.11 -0.75 4.34 5.05 1zofJ1 ALA 126 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.37 1zofJ1 PHE 127 H 0.14 0.75 0.37 -0.55 8.34 9.04 1zofJ1 PHE 127 HA 0.02 0.21 1.20 -0.75 4.62 5.30 1zofJ1 PHE 127 HB2 0.11 -0.05 0.09 -0.04 3.15 3.26 1zofJ1 PHE 127 HB3 0.16 0.05 -0.07 -0.04 3.06 3.16 1zofJ1 PHE 127 HD2 0.15 0.04 -0.12 -0.04 7.28 7.30 1zofJ1 PHE 127 HE2 0.02 -0.04 -0.18 -0.04 7.38 7.14 1zofJ1 PHE 127 HZ 0.04 0.12 -0.17 -0.04 7.32 7.27 1zofJ1 LEU 128 H 0.16 0.88 0.39 -0.55 8.37 9.26 1zofJ1 LEU 128 HA 0.13 0.19 0.81 -0.75 4.35 4.72 1zofJ1 LEU 128 HB2 0.16 -0.01 0.13 -0.04 1.64 1.88 1zofJ1 LEU 128 HB3 0.20 -0.30 0.30 -0.04 1.64 1.80 1zofJ1 LEU 128 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 1zofJ1 LEU 128 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1zofJ1 LEU 128 HD23 0.27 0.03 -0.18 -0.04 0.89 0.97 1zofJ1 ILE 129 H 0.22 0.85 0.43 -0.55 8.25 9.19 1zofJ1 ILE 129 HA 0.16 0.24 0.98 -0.75 4.18 4.80 1zofJ1 ILE 129 HB 0.14 -0.01 0.13 -0.04 1.89 2.10 1zofJ1 ILE 129 HG12 0.17 0.02 -0.28 -0.04 1.49 1.36 1zofJ1 ILE 129 HG13 0.22 -0.03 -0.39 -0.04 1.21 0.96 1zofJ1 ILE 129 HG23 0.07 0.03 -0.24 -0.04 0.93 0.75 1zofJ1 ILE 129 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.82 1zofJ1 ASP 130 H 0.12 0.51 0.27 -0.55 8.40 8.75 1zofJ1 ASP 130 HA 0.11 0.37 0.71 -0.75 4.63 5.07 1zofJ1 ASP 130 HB2 0.07 0.02 0.21 -0.04 2.71 2.96 1zofJ1 ASP 130 HB3 0.12 0.06 0.12 -0.04 2.70 2.96 1zofJ1 LYS 131 H -0.01 0.26 0.06 -0.55 8.42 8.17 1zofJ1 LYS 131 HA -0.04 0.12 0.30 -0.75 4.32 3.94 1zofJ1 LYS 131 HB2 -0.06 0.08 0.05 -0.04 1.87 1.90 1zofJ1 LYS 131 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.71 1zofJ1 LYS 131 HG2 -0.04 0.05 0.09 -0.04 1.46 1.52 1zofJ1 LYS 131 HG3 -0.03 -0.07 0.08 -0.04 1.46 1.39 1zofJ1 LYS 131 HD2 -0.05 -0.09 0.06 -0.04 1.69 1.57 1zofJ1 LYS 131 HD3 -0.09 0.07 -0.17 -0.04 1.68 1.45 1zofJ1 LYS 131 HE2 -0.05 0.02 0.12 -0.04 2.99 3.04 1zofJ1 LYS 131 HE3 -0.04 -0.10 0.05 -0.04 2.99 2.86 1zofJ1 ASN 132 H 0.02 -0.03 -0.51 -0.55 8.53 7.47 1zofJ1 ASN 132 HA -0.01 0.28 0.84 -0.75 4.76 5.12 1zofJ1 ASN 132 HB2 0.02 -0.05 -0.00 -0.04 2.88 2.80 1zofJ1 ASN 132 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 1zofJ1 ASN 132 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1zofJ1 ASN 132 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.68 1zofJ1 MET 133 H 0.01 0.43 -0.38 -0.55 8.47 7.98 1zofJ1 MET 133 HA 0.02 0.07 0.21 -0.75 4.52 4.06 1zofJ1 MET 133 HB2 -0.01 0.18 -0.24 -0.04 2.15 2.04 1zofJ1 MET 133 HB3 -0.01 -0.02 0.24 -0.04 2.03 2.19 1zofJ1 MET 133 HG2 -0.03 0.07 -0.14 -0.04 2.63 2.49 1zofJ1 MET 133 HG3 -0.04 -0.03 -0.07 -0.04 2.56 2.37 1zofJ1 MET 133 HE3 -0.05 -0.03 -0.11 -0.04 2.10 1.87 1zofJ1 LYS 134 H 0.04 -0.04 -0.30 -0.55 8.42 7.57 1zofJ1 LYS 134 HA 0.03 0.29 0.78 -0.75 4.32 4.66 1zofJ1 LYS 134 HB2 0.04 -0.11 -0.12 -0.04 1.87 1.64 1zofJ1 LYS 134 HB3 0.06 -0.03 -0.22 -0.04 1.79 1.55 1zofJ1 LYS 134 HG2 0.03 -0.02 -0.13 -0.04 1.46 1.30 1zofJ1 LYS 134 HG3 0.03 0.18 -0.38 -0.04 1.46 1.25 1zofJ1 LYS 134 HD2 0.01 0.04 -0.31 -0.04 1.69 1.40 1zofJ1 LYS 134 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.49 1zofJ1 LYS 134 HE2 0.00 -0.06 -0.15 -0.04 2.99 2.74 1zofJ1 LYS 134 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1zofJ1 VAL 135 H 0.05 0.71 0.09 -0.55 8.24 8.54 1zofJ1 VAL 135 HA 0.15 0.20 0.79 -0.75 4.13 4.51 1zofJ1 VAL 135 HB 0.20 -0.04 -0.10 -0.04 2.12 2.14 1zofJ1 VAL 135 HG13 0.05 0.04 -0.16 -0.04 0.97 0.85 1zofJ1 VAL 135 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 1zofJ1 ARG 136 H 0.16 0.57 0.39 -0.55 8.46 9.03 1zofJ1 ARG 136 HA 0.11 0.10 0.70 -0.75 4.34 4.49 1zofJ1 ARG 136 HB2 0.16 -0.03 0.03 -0.04 1.90 2.01 1zofJ1 ARG 136 HB3 0.11 0.00 0.05 -0.04 1.80 1.92 1zofJ1 ARG 136 HG2 0.15 0.13 0.12 -0.04 1.67 2.03 1zofJ1 ARG 136 HG3 0.16 0.00 -0.02 -0.04 1.67 1.77 1zofJ1 ARG 136 HD2 0.09 -0.01 -0.33 -0.04 3.22 2.93 1zofJ1 ARG 136 HD3 0.10 -0.11 -0.02 -0.04 3.22 3.15 1zofJ1 HIS 137 H 0.22 0.27 0.28 -0.55 8.41 8.63 1zofJ1 HIS 137 HA 0.07 0.23 0.93 -0.75 4.63 5.10 1zofJ1 HIS 137 HB2 0.03 0.08 -0.12 -0.04 3.26 3.22 1zofJ1 HIS 137 HB3 0.05 -0.07 0.06 -0.04 3.20 3.20 1zofJ1 HIS 137 HD2 0.02 0.04 0.11 -0.04 6.97 7.10 1zofJ1 HIS 137 HE1 -0.01 -0.06 -0.16 -0.04 7.75 7.48 1zofJ1 ALA 138 H -0.08 0.29 0.17 -0.55 8.40 8.23 1zofJ1 ALA 138 HA -0.30 0.26 1.00 -0.75 4.34 4.55 1zofJ1 ALA 138 HB3 0.18 0.01 -0.06 -0.04 1.41 1.51 1zofJ1 VAL 139 H -0.43 0.69 0.32 -0.55 8.24 8.27 1zofJ1 VAL 139 HA -0.12 0.19 0.93 -0.75 4.13 4.38 1zofJ1 VAL 139 HB -0.13 0.03 -0.04 -0.04 2.12 1.94 1zofJ1 VAL 139 HG13 -0.12 -0.02 0.07 -0.04 0.97 0.85 1zofJ1 VAL 139 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1zofJ1 ILE 140 H -0.07 0.30 0.20 -0.55 8.25 8.13 1zofJ1 ILE 140 HA -0.08 0.17 1.14 -0.75 4.18 4.65 1zofJ1 ILE 140 HB -0.04 -0.00 -0.04 -0.04 1.89 1.77 1zofJ1 ILE 140 HG12 0.02 0.08 -0.07 -0.04 1.49 1.48 1zofJ1 ILE 140 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.10 1zofJ1 ILE 140 HG23 -0.09 0.03 -0.20 -0.04 0.93 0.63 1zofJ1 ILE 140 HD13 0.01 0.01 -0.46 -0.04 0.88 0.41 1zofJ1 ASN 141 H 0.00 0.82 0.34 -0.55 8.53 9.15 1zofJ1 ASN 141 HA -0.00 0.14 0.87 -0.75 4.76 5.02 1zofJ1 ASN 141 HB2 -0.00 0.05 -0.03 -0.04 2.88 2.86 1zofJ1 ASN 141 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1zofJ1 ASN 141 HD21 0.01 0.10 -0.03 -0.04 7.03 7.07 1zofJ1 ASN 141 HD22 0.03 0.03 -0.05 -0.04 7.74 7.70 1zofJ1 ASP 142 H -0.01 0.16 0.14 -0.55 8.40 8.15 1zofJ1 ASP 142 HA -0.03 0.20 1.09 -0.75 4.63 5.14 1zofJ1 ASP 142 HB2 -0.11 0.03 0.19 -0.04 2.71 2.78 1zofJ1 ASP 142 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.64 1zofJ1 LEU 143 H 0.00 0.12 -0.07 -0.55 8.37 7.88 1zofJ1 LEU 143 HA -0.01 0.29 0.93 -0.75 4.35 4.81 1zofJ1 LEU 143 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.55 1zofJ1 LEU 143 HB3 0.00 -0.12 0.02 -0.04 1.64 1.50 1zofJ1 LEU 143 HG -0.00 0.07 0.20 -0.04 1.64 1.87 1zofJ1 LEU 143 HD13 -0.01 0.06 -0.09 -0.04 0.93 0.85 1zofJ1 LEU 143 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1zofJ1 PRO 144 HA 0.04 0.09 0.46 -0.51 4.44 4.52 1zofJ1 PRO 144 HB2 0.02 0.01 0.04 -0.04 2.28 2.32 1zofJ1 PRO 144 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 1zofJ1 PRO 144 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 1zofJ1 PRO 144 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1zofJ1 PRO 144 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 1zofJ1 PRO 144 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1zofJ1 LEU 145 H 0.01 0.12 -0.18 -0.55 8.37 7.77 1zofJ1 LEU 145 HA -0.01 0.07 0.40 -0.75 4.35 4.05 1zofJ1 LEU 145 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1zofJ1 LEU 145 HB3 -0.01 0.07 0.08 -0.04 1.64 1.75 1zofJ1 LEU 145 HG 0.00 -0.05 0.07 -0.04 1.64 1.62 1zofJ1 LEU 145 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 1zofJ1 LEU 145 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1zofJ1 GLY 146 H -0.01 0.31 0.31 -0.55 8.43 8.49 1zofJ1 GLY 146 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 1zofJ1 GLY 146 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.74 1zofJ1 ARG 147 H -0.04 0.81 0.20 -0.55 8.46 8.88 1zofJ1 ARG 147 HA -0.09 0.11 0.46 -0.75 4.34 4.07 1zofJ1 ARG 147 HB2 -0.04 0.03 0.09 -0.04 1.90 1.94 1zofJ1 ARG 147 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 1zofJ1 ARG 147 HG2 -0.03 0.16 -0.01 -0.04 1.67 1.75 1zofJ1 ARG 147 HG3 -0.03 0.03 0.01 -0.04 1.67 1.64 1zofJ1 ARG 147 HD2 -0.05 -0.07 -0.28 -0.04 3.22 2.78 1zofJ1 ARG 147 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 1zofJ1 ASN 148 H -0.05 0.19 -0.07 -0.55 8.53 8.06 1zofJ1 ASN 148 HA -0.05 0.01 0.30 -0.75 4.76 4.27 1zofJ1 ASN 148 HB2 0.00 0.05 -0.02 -0.04 2.88 2.87 1zofJ1 ASN 148 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 1zofJ1 ASN 148 HD21 0.11 0.03 -0.25 -0.04 7.03 6.88 1zofJ1 ASN 148 HD22 0.02 0.10 -0.13 -0.04 7.74 7.69 1zofJ1 ALA 149 H -0.32 0.21 -0.60 -0.55 8.40 7.14 1zofJ1 ALA 149 HA -1.74 0.09 0.32 -0.75 4.34 2.25 1zofJ1 ALA 149 HB3 -1.15 0.03 -0.07 -0.04 1.41 0.18 1zofJ1 ASP 150 H -0.26 0.28 -0.20 -0.55 8.40 7.67 1zofJ1 ASP 150 HA -0.18 0.10 0.43 -0.75 4.63 4.23 1zofJ1 ASP 150 HB2 -0.15 0.00 0.09 -0.04 2.71 2.61 1zofJ1 ASP 150 HB3 -0.12 0.16 0.25 -0.04 2.70 2.94 1zofJ1 GLU 151 H -0.09 0.48 0.05 -0.55 8.60 8.50 1zofJ1 GLU 151 HA -0.04 0.03 0.31 -0.75 4.29 3.84 1zofJ1 GLU 151 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 1zofJ1 GLU 151 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1zofJ1 GLU 151 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 1zofJ1 GLU 151 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1zofJ1 MET 152 H 0.01 0.60 -0.33 -0.55 8.47 8.20 1zofJ1 MET 152 HA 0.13 -0.04 0.29 -0.75 4.52 4.15 1zofJ1 MET 152 HB2 0.15 0.19 0.02 -0.04 2.15 2.47 1zofJ1 MET 152 HB3 0.18 -0.01 -0.16 -0.04 2.03 2.00 1zofJ1 MET 152 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.60 1zofJ1 MET 152 HG3 0.15 -0.02 -0.13 -0.04 2.56 2.53 1zofJ1 MET 152 HE3 -0.25 -0.00 -0.23 -0.04 2.10 1.58 1zofJ1 LEU 153 H 0.10 0.44 -0.28 -0.55 8.37 8.08 1zofJ1 LEU 153 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 1zofJ1 LEU 153 HB2 -0.58 0.01 0.11 -0.04 1.64 1.14 1zofJ1 LEU 153 HB3 -0.22 0.13 0.12 -0.04 1.64 1.63 1zofJ1 LEU 153 HG -0.27 -0.02 -0.23 -0.04 1.64 1.08 1zofJ1 LEU 153 HD13 -0.76 -0.01 -0.06 -0.04 0.93 0.06 1zofJ1 LEU 153 HD23 -0.37 -0.01 -0.03 -0.04 0.89 0.43 1zofJ1 ARG 154 H -0.05 0.41 -0.29 -0.55 8.46 7.97 1zofJ1 ARG 154 HA -0.08 0.02 0.45 -0.75 4.34 3.97 1zofJ1 ARG 154 HB2 -0.06 -0.05 0.03 -0.04 1.90 1.78 1zofJ1 ARG 154 HB3 -0.04 0.14 0.13 -0.04 1.80 1.98 1zofJ1 ARG 154 HG2 -0.05 -0.02 -0.09 -0.04 1.67 1.47 1zofJ1 ARG 154 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.61 1zofJ1 ARG 154 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1zofJ1 ARG 154 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 1zofJ1 MET 155 H -0.01 0.53 -0.06 -0.55 8.47 8.38 1zofJ1 MET 155 HA -0.08 0.00 0.45 -0.75 4.52 4.13 1zofJ1 MET 155 HB2 0.05 0.13 0.09 -0.04 2.15 2.38 1zofJ1 MET 155 HB3 -0.09 -0.04 -0.04 -0.04 2.03 1.82 1zofJ1 MET 155 HG2 -0.01 0.07 -0.06 -0.04 2.63 2.58 1zofJ1 MET 155 HG3 -0.04 -0.05 -0.09 -0.04 2.56 2.34 1zofJ1 MET 155 HE3 -0.18 -0.01 -0.06 -0.04 2.10 1.82 1zofJ1 VAL 156 H -0.03 0.63 -0.15 -0.55 8.24 8.14 1zofJ1 VAL 156 HA -0.13 0.01 0.34 -0.75 4.13 3.59 1zofJ1 VAL 156 HB -0.09 0.16 0.06 -0.04 2.12 2.20 1zofJ1 VAL 156 HG13 -0.28 -0.01 -0.07 -0.04 0.97 0.57 1zofJ1 VAL 156 HG23 -0.11 0.09 -0.07 -0.04 0.95 0.81 1zofJ1 ASP 157 H -0.09 0.33 -0.49 -0.55 8.40 7.60 1zofJ1 ASP 157 HA -0.14 0.10 0.54 -0.75 4.63 4.37 1zofJ1 ASP 157 HB2 -0.13 0.08 0.17 -0.04 2.71 2.78 1zofJ1 ASP 157 HB3 -0.28 -0.05 0.02 -0.04 2.70 2.35 1zofJ1 ALA 158 H -0.07 0.52 0.08 -0.55 8.40 8.38 1zofJ1 ALA 158 HA 0.05 -0.01 0.39 -0.75 4.34 4.00 1zofJ1 ALA 158 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1zofJ1 LEU 159 H -0.01 0.57 -0.46 -0.55 8.37 7.93 1zofJ1 LEU 159 HA 0.12 0.01 0.43 -0.75 4.35 4.15 1zofJ1 LEU 159 HB2 0.03 0.09 0.04 -0.04 1.64 1.76 1zofJ1 LEU 159 HB3 0.10 0.12 0.02 -0.04 1.64 1.84 1zofJ1 LEU 159 HG 0.13 -0.04 0.01 -0.04 1.64 1.70 1zofJ1 LEU 159 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 1zofJ1 LEU 159 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.88 1zofJ1 LEU 160 H 0.05 0.42 -0.14 -0.55 8.37 8.15 1zofJ1 LEU 160 HA 0.13 0.05 0.52 -0.75 4.35 4.30 1zofJ1 LEU 160 HB2 0.03 0.11 0.25 -0.04 1.64 1.99 1zofJ1 LEU 160 HB3 0.09 -0.06 0.07 -0.04 1.64 1.69 1zofJ1 LEU 160 HG 0.14 -0.04 0.07 -0.04 1.64 1.77 1zofJ1 LEU 160 HD13 0.25 0.03 -0.04 -0.04 0.93 1.13 1zofJ1 LEU 160 HD23 0.20 0.07 0.08 -0.04 0.89 1.20 1zofJ1 HIS 161 H 0.12 0.52 -0.25 -0.55 8.41 8.25 1zofJ1 HIS 161 HA 0.23 0.02 0.52 -0.75 4.63 4.66 1zofJ1 HIS 161 HB2 0.14 0.06 0.14 -0.04 3.26 3.56 1zofJ1 HIS 161 HB3 0.33 0.02 -0.04 -0.04 3.20 3.47 1zofJ1 HIS 161 HD2 0.11 -0.03 -0.06 -0.04 6.97 6.95 1zofJ1 HIS 161 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 1zofJ1 PHE 162 H 0.27 0.53 0.02 -0.55 8.34 8.61 1zofJ1 PHE 162 HA -0.18 0.20 0.05 -0.75 4.62 3.93 1zofJ1 PHE 162 HB2 -0.03 -0.03 0.08 -0.04 3.15 3.12 1zofJ1 PHE 162 HB3 -0.00 0.09 0.13 -0.04 3.06 3.24 1zofJ1 PHE 162 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.06 1zofJ1 PHE 162 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.26 1zofJ1 PHE 162 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1zofJ1 GLU 163 H 0.16 0.42 -0.51 -0.55 8.60 8.12 1zofJ1 GLU 163 HA -0.13 -0.04 0.40 -0.75 4.29 3.77 1zofJ1 GLU 163 HB2 0.14 0.38 0.19 -0.04 2.09 2.75 1zofJ1 GLU 163 HB3 0.08 0.05 0.03 -0.04 1.99 2.11 1zofJ1 GLU 163 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1zofJ1 GLU 163 HG3 0.04 -0.06 0.08 -0.04 2.34 2.36 1zofJ1 GLU 164 H 0.05 0.40 -0.51 -0.55 8.60 7.99 1zofJ1 GLU 164 HA 0.02 0.08 0.74 -0.75 4.29 4.37 1zofJ1 GLU 164 HB2 0.22 0.18 0.36 -0.04 2.09 2.81 1zofJ1 GLU 164 HB3 0.16 -0.15 0.22 -0.04 1.99 2.18 1zofJ1 GLU 164 HG2 0.10 0.10 0.06 -0.04 2.34 2.56 1zofJ1 GLU 164 HG3 0.11 -0.08 0.08 -0.04 2.34 2.41 1zofJ1 HIS 165 H 0.35 0.11 0.14 -0.55 8.41 8.46 1zofJ1 HIS 165 HA -0.03 0.01 0.35 -0.75 4.63 4.21 1zofJ1 HIS 165 HB2 -0.02 -0.05 0.15 -0.04 3.26 3.30 1zofJ1 HIS 165 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.20 1zofJ1 HIS 165 HD2 0.00 -0.01 0.15 -0.04 6.97 7.07 1zofJ1 HIS 165 HE1 -0.09 -0.08 -0.06 -0.04 7.75 7.48 1zofJ1 GLY 166 H -0.21 0.48 -1.28 -0.55 8.43 6.88 1zofJ1 GLY 166 HA2 -0.53 0.38 0.33 -0.51 4.01 3.69 1zofJ1 GLY 166 HA3 -0.22 -0.10 0.31 -0.51 4.01 3.49 1zofJ1 GLU 167 H -0.08 0.09 0.17 -0.55 8.60 8.23 1zofJ1 GLU 167 HA 0.11 0.12 0.87 -0.75 4.29 4.64 1zofJ1 GLU 167 HB2 0.50 -0.01 0.05 -0.04 2.09 2.59 1zofJ1 GLU 167 HB3 0.34 -0.03 0.14 -0.04 1.99 2.40 1zofJ1 GLU 167 HG2 0.05 0.11 -0.54 -0.04 2.34 1.92 1zofJ1 GLU 167 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.25 1zofJ1 VAL 168 H 0.04 0.19 0.21 -0.55 8.24 8.13 1zofJ1 VAL 168 HA 0.06 0.17 0.80 -0.75 4.13 4.40 1zofJ1 VAL 168 HB 0.07 0.12 -0.08 -0.04 2.12 2.20 1zofJ1 VAL 168 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 1zofJ1 VAL 168 HG23 0.06 -0.02 0.07 -0.04 0.95 1.01 1zofJ1 CYS 169 H 0.05 0.29 0.15 -0.55 8.50 8.45 1zofJ1 CYS 169 HA 0.00 0.05 0.36 -0.75 4.58 4.24 1zofJ1 CYS 169 HB2 -0.10 -0.01 0.14 -0.04 2.97 2.96 1zofJ1 CYS 169 HB3 -0.07 0.31 -0.13 -0.04 2.97 3.05 1zofJ1 PRO 170 HA 0.04 -0.03 0.40 -0.51 4.44 4.34 1zofJ1 PRO 170 HB2 0.07 0.04 0.07 -0.04 2.28 2.43 1zofJ1 PRO 170 HB3 0.06 0.03 0.05 -0.04 2.02 2.13 1zofJ1 PRO 170 HG2 -0.04 0.08 0.07 -0.04 2.03 2.09 1zofJ1 PRO 170 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1zofJ1 PRO 170 HD2 -0.08 0.15 0.14 -0.04 3.68 3.85 1zofJ1 PRO 170 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 1zofJ1 ALA 171 H 0.05 0.11 0.10 -0.55 8.40 8.12 1zofJ1 ALA 171 HA 0.08 0.11 0.43 -0.75 4.34 4.21 1zofJ1 ALA 171 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1zofJ1 GLY 172 H 0.09 0.01 -0.72 -0.55 8.43 7.27 1zofJ1 GLY 172 HA2 0.06 0.15 0.82 -0.51 4.01 4.54 1zofJ1 GLY 172 HA3 0.07 -0.00 0.30 -0.51 4.01 3.86 1zofJ1 TRP 173 H 0.25 0.33 -0.13 -0.55 7.97 7.88 1zofJ1 TRP 173 HA 0.01 0.15 0.71 -0.75 4.62 4.74 1zofJ1 TRP 173 HB2 0.01 0.01 0.03 -0.04 3.23 3.24 1zofJ1 TRP 173 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.17 1zofJ1 TRP 173 HD1 0.01 0.00 0.07 -0.04 7.22 7.25 1zofJ1 TRP 173 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 1zofJ1 TRP 173 HE3 0.02 -0.00 -0.13 -0.04 7.59 7.43 1zofJ1 TRP 173 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1zofJ1 TRP 173 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.06 1zofJ1 TRP 173 HH2 0.02 -0.00 -0.03 -0.04 7.19 7.13 1zofJ1 ARG 174 H 0.03 -0.09 -0.01 -0.55 8.46 7.85 1zofJ1 ARG 174 HA -0.36 0.28 0.85 -0.75 4.34 4.35 1zofJ1 ARG 174 HB2 -0.13 -0.05 -0.04 -0.04 1.90 1.63 1zofJ1 ARG 174 HB3 -0.19 -0.01 -0.06 -0.04 1.80 1.49 1zofJ1 ARG 174 HG2 -1.50 0.14 -0.22 -0.04 1.67 0.06 1zofJ1 ARG 174 HG3 -0.66 -0.03 -0.06 -0.04 1.67 0.88 1zofJ1 ARG 174 HD2 -0.32 -0.04 0.02 -0.04 3.22 2.84 1zofJ1 ARG 174 HD3 -0.39 0.03 0.15 -0.04 3.22 2.97 1zofJ1 LYS 175 H -0.00 0.01 0.05 -0.55 8.42 7.91 1zofJ1 LYS 175 HA -0.00 0.07 0.22 -0.75 4.32 3.85 1zofJ1 LYS 175 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.69 1zofJ1 LYS 175 HB3 -0.04 0.20 -0.19 -0.04 1.79 1.71 1zofJ1 LYS 175 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 1zofJ1 LYS 175 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 1zofJ1 LYS 175 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1zofJ1 LYS 175 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1zofJ1 LYS 175 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 1zofJ1 LYS 175 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93