============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 1 0.900 21.947 2.827 3.598 -99.200 -91.000 TYR 12 0.840 6.082 12.142 -6.583 -99.200 -91.000 TRP 13 1.040 6.754 10.493 3.442 -99.200 -91.000 TRP6 13 1.020 4.763 9.256 3.314 -99.200 -91.000 TRP 37 1.040 12.216 6.621 3.312 -99.200 -91.000 TRP6 37 1.020 10.791 8.332 4.057 -99.200 -91.000 TYR 43 0.840 6.956 10.540 8.524 -99.200 -91.000 HIS 44 0.900 1.503 7.086 15.715 -99.200 -91.000 TYR 58 0.840 5.034 -11.340 10.198 -99.200 -91.000 PHE 59 1.000 -0.733 -14.976 13.710 -99.200 -91.000 HIS 67 0.900 -4.101 -7.824 21.904 -99.200 -91.000 PHE 74 1.000 -11.547 -10.689 5.714 -99.200 -91.000 TYR 77 0.840 1.565 -10.121 13.777 -99.200 -91.000 TRP 85 1.040 -4.515 -3.654 10.921 -99.200 -91.000 TRP6 85 1.020 -6.608 -4.322 10.091 -99.200 -91.000 PHE 89 1.000 -8.672 -1.689 4.649 -99.200 -91.000 PHE 90 1.000 -13.189 -4.669 3.469 -99.200 -91.000 HIS 99 0.900 -8.247 13.545 12.356 -99.200 -91.000 PHE 103 1.000 -3.470 7.839 1.329 -99.200 -91.000 TYR 104 0.840 4.595 3.118 -0.627 -99.200 -91.000 TYR 120 0.840 -8.421 -1.905 -2.741 -99.200 -91.000 HIS 123 0.900 -16.290 -0.248 -0.630 -99.200 -91.000 TYR 141 0.840 7.941 -5.967 -18.899 -99.200 -91.000 PHE 151 1.000 -7.542 -5.607 -15.892 -99.200 -91.000 TRP 157 1.040 -9.822 2.683 -13.774 -99.200 -91.000 TRP6 157 1.020 -9.518 2.366 -11.468 -99.200 -91.000 HIS 159 0.900 -7.320 13.378 -12.847 -99.200 -91.000 TRP 166 1.040 -8.339 9.050 -3.782 -99.200 -91.000 TRP6 166 1.020 -8.101 6.919 -2.824 -99.200 -91.000 HIS 178 0.900 15.263 0.310 -7.872 -99.200 -91.000 HIS 194 0.900 3.330 2.645 -15.575 -99.200 -91.000 TYR 196 0.840 -0.580 4.843 -11.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjzA8 HIS 1 H 0.00 0.00 -0.08 -0.55 8.41 7.79 1pjzA8 HIS 1 HA -0.02 -0.02 0.18 -0.75 4.63 4.01 1pjzA8 HIS 1 HB2 -0.01 0.05 0.03 -0.04 3.26 3.28 1pjzA8 HIS 1 HB3 -0.00 -0.10 0.01 -0.04 3.20 3.07 1pjzA8 HIS 1 HD2 0.00 -0.11 -0.34 -0.04 6.97 6.48 1pjzA8 HIS 1 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1pjzA8 GLN 2 H -0.18 0.23 -0.03 -0.55 8.47 7.94 1pjzA8 GLN 2 HA 0.18 0.10 0.48 -0.75 4.36 4.37 1pjzA8 GLN 2 HB2 0.05 0.04 0.13 -0.04 2.15 2.33 1pjzA8 GLN 2 HB3 0.23 -0.00 0.07 -0.04 2.02 2.28 1pjzA8 GLN 2 HG2 0.36 0.06 -0.03 -0.04 2.40 2.76 1pjzA8 GLN 2 HG3 -0.02 -0.08 -0.11 -0.04 2.39 2.13 1pjzA8 GLN 2 HE21 0.19 0.03 -0.01 -0.04 6.97 7.13 1pjzA8 GLN 2 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 1pjzA8 SER 3 H 0.20 0.47 -0.60 -0.55 8.46 7.97 1pjzA8 SER 3 HA 0.15 0.13 0.39 -0.75 4.49 4.40 1pjzA8 SER 3 HB2 0.11 0.02 -0.04 -0.04 3.95 4.00 1pjzA8 SER 3 HB3 0.05 -0.05 0.05 -0.04 3.93 3.93 1pjzA8 GLU 4 H 0.06 0.17 -0.13 -0.55 8.60 8.15 1pjzA8 GLU 4 HA 0.03 0.17 0.67 -0.75 4.29 4.40 1pjzA8 GLU 4 HB2 0.11 0.02 -0.03 -0.04 2.09 2.15 1pjzA8 GLU 4 HB3 -0.09 0.07 -0.16 -0.04 1.99 1.77 1pjzA8 GLU 4 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 1pjzA8 GLU 4 HG3 0.03 -0.01 0.14 -0.04 2.34 2.46 1pjzA8 VAL 5 H 0.05 0.27 -0.35 -0.55 8.24 7.66 1pjzA8 VAL 5 HA -0.00 0.12 0.79 -0.75 4.13 4.29 1pjzA8 VAL 5 HB 0.07 0.06 -0.18 -0.04 2.12 2.02 1pjzA8 VAL 5 HG13 0.13 0.02 -0.12 -0.04 0.97 0.95 1pjzA8 VAL 5 HG23 -0.29 0.07 -0.31 -0.04 0.95 0.38 1pjzA8 ASN 6 H 0.03 0.40 -0.05 -0.55 8.53 8.36 1pjzA8 ASN 6 HA 0.00 0.03 0.44 -0.75 4.76 4.48 1pjzA8 ASN 6 HB2 -0.03 0.04 -0.18 -0.04 2.88 2.67 1pjzA8 ASN 6 HB3 0.04 -0.32 0.13 -0.04 2.79 2.59 1pjzA8 ASN 6 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 1pjzA8 ASN 6 HD22 -0.00 -0.11 -0.01 -0.04 7.74 7.58 1pjzA8 LYS 7 H 0.05 0.14 -0.00 -0.55 8.42 8.05 1pjzA8 LYS 7 HA 0.01 0.16 0.23 -0.75 4.32 3.96 1pjzA8 LYS 7 HB2 0.06 0.10 0.05 -0.04 1.87 2.03 1pjzA8 LYS 7 HB3 0.05 -0.08 0.09 -0.04 1.79 1.81 1pjzA8 LYS 7 HG2 0.00 0.03 -0.17 -0.04 1.46 1.29 1pjzA8 LYS 7 HG3 0.02 0.07 -0.04 -0.04 1.46 1.46 1pjzA8 LYS 7 HD2 0.03 -0.09 -0.27 -0.04 1.69 1.31 1pjzA8 LYS 7 HD3 -0.00 0.06 -0.14 -0.04 1.68 1.57 1pjzA8 LYS 7 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1pjzA8 LYS 7 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 1pjzA8 ASP 8 H 0.04 -0.03 -0.38 -0.55 8.40 7.48 1pjzA8 ASP 8 HA 0.12 0.12 0.41 -0.75 4.63 4.52 1pjzA8 ASP 8 HB2 0.11 -0.01 -0.01 -0.04 2.71 2.77 1pjzA8 ASP 8 HB3 0.39 0.07 0.01 -0.04 2.70 3.13 1pjzA8 LEU 9 H 0.04 -0.01 -0.11 -0.55 8.37 7.74 1pjzA8 LEU 9 HA 0.11 0.02 0.31 -0.75 4.35 4.02 1pjzA8 LEU 9 HB2 0.14 -0.11 0.05 -0.04 1.64 1.68 1pjzA8 LEU 9 HB3 -0.24 0.24 0.12 -0.04 1.64 1.72 1pjzA8 LEU 9 HG -0.90 -0.14 -0.09 -0.04 1.64 0.47 1pjzA8 LEU 9 HD13 -1.23 0.03 -0.27 -0.04 0.93 -0.57 1pjzA8 LEU 9 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 1pjzA8 GLN 10 H -0.33 0.64 -0.00 -0.55 8.47 8.23 1pjzA8 GLN 10 HA -0.97 0.03 0.30 -0.75 4.36 2.96 1pjzA8 GLN 10 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 1pjzA8 GLN 10 HB3 -0.48 -0.00 0.05 -0.04 2.02 1.55 1pjzA8 GLN 10 HG2 -0.10 0.09 -0.15 -0.04 2.40 2.20 1pjzA8 GLN 10 HG3 -0.05 0.23 -0.07 -0.04 2.39 2.46 1pjzA8 GLN 10 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1pjzA8 GLN 10 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1pjzA8 GLN 11 H -0.04 0.22 -0.71 -0.55 8.47 7.39 1pjzA8 GLN 11 HA -0.01 0.07 0.52 -0.75 4.36 4.18 1pjzA8 GLN 11 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 1pjzA8 GLN 11 HB3 -0.05 -0.13 0.41 -0.04 2.02 2.21 1pjzA8 GLN 11 HG2 -0.29 -0.08 0.00 -0.04 2.40 1.99 1pjzA8 GLN 11 HG3 -0.29 0.03 -0.25 -0.04 2.39 1.84 1pjzA8 GLN 11 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.76 1pjzA8 GLN 11 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.59 1pjzA8 TYR 12 H 0.09 0.46 0.25 -0.55 8.29 8.55 1pjzA8 TYR 12 HA 0.01 0.02 0.36 -0.75 4.56 4.19 1pjzA8 TYR 12 HB2 0.03 0.07 0.08 -0.04 3.06 3.21 1pjzA8 TYR 12 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 1pjzA8 TYR 12 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1pjzA8 TYR 12 HE2 -0.01 -0.05 0.02 -0.04 6.85 6.77 1pjzA8 TRP 13 H 0.22 0.68 -0.30 -0.55 7.97 8.03 1pjzA8 TRP 13 HA 0.01 -0.03 0.43 -0.75 4.62 4.27 1pjzA8 TRP 13 HB2 -0.33 0.06 0.05 -0.04 3.23 2.98 1pjzA8 TRP 13 HB3 -0.53 0.03 -0.05 -0.04 3.23 2.64 1pjzA8 TRP 13 HD1 0.34 0.07 -0.20 -0.04 7.22 7.39 1pjzA8 TRP 13 HE1 -0.39 0.08 -0.14 -0.04 10.20 9.71 1pjzA8 TRP 13 HE3 -0.14 -0.02 -0.10 -0.04 7.59 7.29 1pjzA8 TRP 13 HZ2 0.06 0.04 -0.21 -0.04 7.44 7.29 1pjzA8 TRP 13 HZ3 -0.01 -0.02 -0.14 -0.04 7.13 6.92 1pjzA8 TRP 13 HH2 0.09 -0.10 -0.24 -0.04 7.19 6.91 1pjzA8 SER 14 H 0.15 0.36 -0.33 -0.55 8.46 8.10 1pjzA8 SER 14 HA 0.34 -0.04 0.38 -0.75 4.49 4.42 1pjzA8 SER 14 HB2 0.22 -0.04 0.25 -0.04 3.95 4.34 1pjzA8 SER 14 HB3 0.10 0.10 0.44 -0.04 3.93 4.52 1pjzA8 SER 15 H 0.08 0.31 -0.52 -0.55 8.46 7.79 1pjzA8 SER 15 HA 0.05 0.11 0.67 -0.75 4.49 4.57 1pjzA8 SER 15 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1pjzA8 SER 15 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1pjzA8 LEU 16 H 0.02 0.74 0.17 -0.55 8.37 8.76 1pjzA8 LEU 16 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 1pjzA8 LEU 16 HB2 -0.23 0.03 0.26 -0.04 1.64 1.66 1pjzA8 LEU 16 HB3 -0.32 -0.13 0.02 -0.04 1.64 1.17 1pjzA8 LEU 16 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1pjzA8 LEU 16 HD13 -0.23 -0.04 -0.13 -0.04 0.93 0.48 1pjzA8 LEU 16 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1pjzA8 ASN 17 H 0.07 0.65 -0.25 -0.55 8.53 8.45 1pjzA8 ASN 17 HA 0.21 0.01 0.22 -0.75 4.76 4.44 1pjzA8 ASN 17 HB2 0.10 0.08 -0.12 -0.04 2.88 2.90 1pjzA8 ASN 17 HB3 0.06 0.09 -0.20 -0.04 2.79 2.70 1pjzA8 ASN 17 HD21 0.05 -0.00 0.01 -0.04 7.03 7.05 1pjzA8 ASN 17 HD22 0.05 -0.08 0.02 -0.04 7.74 7.70 1pjzA8 VAL 18 H -0.11 -0.09 -0.46 -0.55 8.24 7.04 1pjzA8 VAL 18 HA -0.01 0.06 0.30 -0.75 4.13 3.72 1pjzA8 VAL 18 HB -0.24 -0.04 0.02 -0.04 2.12 1.83 1pjzA8 VAL 18 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1pjzA8 VAL 18 HG23 0.03 -0.01 0.10 -0.04 0.95 1.02 1pjzA8 VAL 19 H 0.03 0.02 0.15 -0.55 8.24 7.89 1pjzA8 VAL 19 HA 0.02 0.11 0.38 -0.75 4.13 3.88 1pjzA8 VAL 19 HB 0.01 0.09 -0.02 -0.04 2.12 2.16 1pjzA8 VAL 19 HG13 0.02 0.00 0.09 -0.04 0.97 1.05 1pjzA8 VAL 19 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.92 1pjzA8 PRO 20 HA -0.28 0.11 0.61 -0.51 4.44 4.37 1pjzA8 PRO 20 HB2 -0.07 0.03 0.11 -0.04 2.28 2.30 1pjzA8 PRO 20 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1pjzA8 PRO 20 HG2 -0.02 -0.01 0.16 -0.04 2.03 2.12 1pjzA8 PRO 20 HG3 -0.01 0.03 0.11 -0.04 2.03 2.13 1pjzA8 PRO 20 HD2 -0.01 0.03 0.20 -0.04 3.68 3.87 1pjzA8 PRO 20 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1pjzA8 GLY 21 H -0.69 0.19 0.25 -0.55 8.43 7.64 1pjzA8 GLY 21 HA2 -0.12 0.10 0.49 -0.51 4.01 3.97 1pjzA8 GLY 21 HA3 -0.03 0.13 0.79 -0.51 4.01 4.39 1pjzA8 ALA 22 H -0.07 0.33 -0.28 -0.55 8.40 7.83 1pjzA8 ALA 22 HA 0.11 0.08 0.30 -0.75 4.34 4.08 1pjzA8 ALA 22 HB3 0.19 0.08 0.00 -0.04 1.41 1.64 1pjzA8 ARG 23 H 0.17 0.57 0.48 -0.55 8.46 9.12 1pjzA8 ARG 23 HA 0.27 0.07 0.83 -0.75 4.34 4.76 1pjzA8 ARG 23 HB2 0.14 0.21 0.47 -0.04 1.90 2.68 1pjzA8 ARG 23 HB3 0.14 -0.10 0.04 -0.04 1.80 1.83 1pjzA8 ARG 23 HG2 0.00 -0.14 0.15 -0.04 1.67 1.65 1pjzA8 ARG 23 HG3 -0.00 0.12 0.25 -0.04 1.67 1.99 1pjzA8 ARG 23 HD2 -0.06 0.07 0.14 -0.04 3.22 3.34 1pjzA8 ARG 23 HD3 0.01 -0.07 0.11 -0.04 3.22 3.23 1pjzA8 VAL 24 H 0.33 0.52 0.20 -0.55 8.24 8.74 1pjzA8 VAL 24 HA 0.44 0.39 0.88 -0.75 4.13 5.09 1pjzA8 VAL 24 HB 0.29 -0.12 -0.19 -0.04 2.12 2.06 1pjzA8 VAL 24 HG13 0.67 0.01 -0.29 -0.04 0.97 1.31 1pjzA8 VAL 24 HG23 0.28 0.08 -0.31 -0.04 0.95 0.95 1pjzA8 LEU 25 H 0.41 0.52 0.48 -0.55 8.37 9.24 1pjzA8 LEU 25 HA 0.25 0.64 1.07 -0.75 4.35 5.56 1pjzA8 LEU 25 HB2 0.20 0.11 0.00 -0.04 1.64 1.91 1pjzA8 LEU 25 HB3 0.25 -0.00 0.11 -0.04 1.64 1.96 1pjzA8 LEU 25 HG 0.15 -0.03 -0.07 -0.04 1.64 1.65 1pjzA8 LEU 25 HD13 0.22 -0.08 -0.41 -0.04 0.93 0.62 1pjzA8 LEU 25 HD23 0.29 -0.04 -0.02 -0.04 0.89 1.08 1pjzA8 VAL 26 H 0.21 0.37 0.26 -0.55 8.24 8.53 1pjzA8 VAL 26 HA 0.21 0.40 0.91 -0.75 4.13 4.90 1pjzA8 VAL 26 HB 0.13 0.01 0.01 -0.04 2.12 2.24 1pjzA8 VAL 26 HG13 0.19 0.02 -0.33 -0.04 0.97 0.80 1pjzA8 VAL 26 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.91 1pjzA8 PRO 27 HA -0.11 -0.03 0.62 -0.51 4.44 4.42 1pjzA8 PRO 27 HB2 -0.27 0.04 -0.04 -0.04 2.28 1.97 1pjzA8 PRO 27 HB3 -0.52 0.03 0.04 -0.04 2.02 1.52 1pjzA8 PRO 27 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 1pjzA8 PRO 27 HG3 0.01 0.08 -0.04 -0.04 2.03 2.04 1pjzA8 PRO 27 HD2 0.11 0.43 0.30 -0.04 3.68 4.47 1pjzA8 PRO 27 HD3 0.19 0.17 -0.13 -0.04 3.65 3.84 1pjzA8 LEU 28 H -0.20 0.05 0.10 -0.55 8.37 7.77 1pjzA8 LEU 28 HA -0.15 -0.00 0.44 -0.75 4.35 3.88 1pjzA8 LEU 28 HB2 -0.09 0.11 0.22 -0.04 1.64 1.85 1pjzA8 LEU 28 HB3 -0.14 -0.16 0.15 -0.04 1.64 1.45 1pjzA8 LEU 28 HG -0.09 0.06 -0.03 -0.04 1.64 1.54 1pjzA8 LEU 28 HD13 -0.33 -0.04 -0.06 -0.04 0.93 0.46 1pjzA8 LEU 28 HD23 -0.03 -0.00 -0.38 -0.04 0.89 0.44 1pjzA8 CYS 29 H -0.05 0.17 -0.47 -0.55 8.50 7.61 1pjzA8 CYS 29 HA 0.01 0.14 0.75 -0.75 4.58 4.73 1pjzA8 CYS 29 HB2 0.07 0.11 -0.20 -0.04 2.97 2.91 1pjzA8 CYS 29 HB3 0.06 0.01 -0.17 -0.04 2.97 2.83 1pjzA8 GLY 30 H -0.04 0.10 -0.11 -0.55 8.43 7.83 1pjzA8 GLY 30 HA2 -0.00 0.01 0.12 -0.51 4.01 3.62 1pjzA8 GLY 30 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 1pjzA8 LYS 31 H 0.03 0.15 0.19 -0.55 8.42 8.24 1pjzA8 LYS 31 HA 0.04 0.12 0.84 -0.75 4.32 4.57 1pjzA8 LYS 31 HB2 0.08 -0.02 0.03 -0.04 1.87 1.93 1pjzA8 LYS 31 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 1pjzA8 LYS 31 HG2 0.05 -0.04 0.05 -0.04 1.46 1.48 1pjzA8 LYS 31 HG3 0.10 0.05 -0.05 -0.04 1.46 1.52 1pjzA8 LYS 31 HD2 0.03 0.00 -0.09 -0.04 1.69 1.60 1pjzA8 LYS 31 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 1pjzA8 LYS 31 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 1pjzA8 LYS 31 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 1pjzA8 SER 32 H 0.01 0.27 0.17 -0.55 8.46 8.36 1pjzA8 SER 32 HA 0.02 0.12 0.52 -0.75 4.49 4.39 1pjzA8 SER 32 HB2 0.05 0.29 -0.45 -0.04 3.95 3.79 1pjzA8 SER 32 HB3 0.02 -0.21 -0.08 -0.04 3.93 3.61 1pjzA8 GLN 33 H 0.00 0.18 0.17 -0.55 8.47 8.27 1pjzA8 GLN 33 HA 0.01 0.13 0.35 -0.75 4.36 4.10 1pjzA8 GLN 33 HB2 -0.02 -0.08 0.16 -0.04 2.15 2.16 1pjzA8 GLN 33 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1pjzA8 GLN 33 HG2 0.02 -0.18 0.14 -0.04 2.40 2.34 1pjzA8 GLN 33 HG3 0.03 0.44 0.17 -0.04 2.39 2.99 1pjzA8 GLN 33 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 1pjzA8 GLN 33 HE22 0.03 0.06 0.01 -0.04 7.69 7.76 1pjzA8 ASP 34 H -0.16 0.02 -0.27 -0.55 8.40 7.44 1pjzA8 ASP 34 HA -0.51 0.14 0.25 -0.75 4.63 3.75 1pjzA8 ASP 34 HB2 -1.85 0.03 -0.01 -0.04 2.71 0.84 1pjzA8 ASP 34 HB3 -0.58 -0.09 0.00 -0.04 2.70 2.00 1pjzA8 MET 35 H -0.15 0.06 -0.23 -0.55 8.47 7.61 1pjzA8 MET 35 HA -0.11 0.08 0.30 -0.75 4.52 4.04 1pjzA8 MET 35 HB2 -0.01 0.02 0.00 -0.04 2.15 2.12 1pjzA8 MET 35 HB3 -0.02 -0.01 0.15 -0.04 2.03 2.11 1pjzA8 MET 35 HG2 0.00 -0.06 -0.14 -0.04 2.63 2.39 1pjzA8 MET 35 HG3 0.02 0.03 -0.08 -0.04 2.56 2.49 1pjzA8 MET 35 HE3 0.02 0.00 -0.10 -0.04 2.10 1.98 1pjzA8 SER 36 H -0.02 0.49 -0.06 -0.55 8.46 8.32 1pjzA8 SER 36 HA -0.01 0.03 0.31 -0.75 4.49 4.06 1pjzA8 SER 36 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1pjzA8 SER 36 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 1pjzA8 TRP 37 H 0.07 0.38 -0.62 -0.55 7.97 7.25 1pjzA8 TRP 37 HA -0.14 0.01 0.39 -0.75 4.62 4.12 1pjzA8 TRP 37 HB2 -0.19 -0.03 0.03 -0.04 3.23 3.00 1pjzA8 TRP 37 HB3 -0.37 0.12 0.14 -0.04 3.23 3.08 1pjzA8 TRP 37 HD1 -0.11 -0.10 -0.08 -0.04 7.22 6.89 1pjzA8 TRP 37 HE1 -0.07 0.01 -0.02 -0.04 10.20 10.07 1pjzA8 TRP 37 HE3 -0.72 0.09 -0.68 -0.04 7.59 6.24 1pjzA8 TRP 37 HZ2 0.01 0.07 -0.03 -0.04 7.44 7.44 1pjzA8 TRP 37 HZ3 -1.33 -0.00 -0.16 -0.04 7.13 5.59 1pjzA8 TRP 37 HH2 0.15 0.08 -0.16 -0.04 7.19 7.22 1pjzA8 LEU 38 H 0.00 0.44 -0.05 -0.55 8.37 8.22 1pjzA8 LEU 38 HA -0.19 0.08 0.40 -0.75 4.35 3.88 1pjzA8 LEU 38 HB2 -0.09 0.04 0.21 -0.04 1.64 1.76 1pjzA8 LEU 38 HB3 -0.07 -0.04 -0.08 -0.04 1.64 1.41 1pjzA8 LEU 38 HG -0.47 0.16 -0.11 -0.04 1.64 1.19 1pjzA8 LEU 38 HD13 -0.23 -0.04 -0.21 -0.04 0.93 0.40 1pjzA8 LEU 38 HD23 -1.31 0.01 -0.15 -0.04 0.89 -0.61 1pjzA8 SER 39 H -0.04 0.64 0.08 -0.55 8.46 8.60 1pjzA8 SER 39 HA 0.01 0.04 0.42 -0.75 4.49 4.21 1pjzA8 SER 39 HB2 -0.03 0.04 0.04 -0.04 3.95 3.95 1pjzA8 SER 39 HB3 -0.01 0.06 0.05 -0.04 3.93 3.98 1pjzA8 GLY 40 H -0.14 0.42 -0.43 -0.55 8.43 7.74 1pjzA8 GLY 40 HA2 -0.12 0.01 0.38 -0.51 4.01 3.77 1pjzA8 GLY 40 HA3 -0.21 -0.01 0.27 -0.51 4.01 3.55 1pjzA8 GLN 41 H -0.30 0.28 -0.60 -0.55 8.47 7.30 1pjzA8 GLN 41 HA -0.35 0.04 0.64 -0.75 4.36 3.93 1pjzA8 GLN 41 HB2 -0.88 0.16 0.25 -0.04 2.15 1.64 1pjzA8 GLN 41 HB3 0.05 -0.06 -0.08 -0.04 2.02 1.89 1pjzA8 GLN 41 HG2 -1.69 -0.05 -0.02 -0.04 2.40 0.60 1pjzA8 GLN 41 HG3 -0.75 -0.07 -0.06 -0.04 2.39 1.47 1pjzA8 GLN 41 HE21 -0.30 -0.06 0.00 -0.04 6.97 6.56 1pjzA8 GLN 41 HE22 -0.06 -0.02 0.04 -0.04 7.69 7.61 1pjzA8 GLY 42 H 0.08 0.33 0.05 -0.55 8.43 8.35 1pjzA8 GLY 42 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1pjzA8 GLY 42 HA3 0.01 0.14 0.86 -0.51 4.01 4.51 1pjzA8 TYR 43 H 0.26 0.10 0.11 -0.55 8.29 8.21 1pjzA8 TYR 43 HA 0.12 0.19 0.90 -0.75 4.56 5.01 1pjzA8 TYR 43 HB2 0.11 -0.13 -0.14 -0.04 3.06 2.86 1pjzA8 TYR 43 HB3 0.24 0.05 -0.09 -0.04 2.98 3.14 1pjzA8 TYR 43 HD2 0.26 -0.05 -0.39 -0.04 7.15 6.93 1pjzA8 TYR 43 HE2 0.33 0.04 -0.19 -0.04 6.85 7.00 1pjzA8 HIS 44 H 0.36 0.74 0.10 -0.55 8.41 9.07 1pjzA8 HIS 44 HA 0.11 0.14 0.73 -0.75 4.63 4.85 1pjzA8 HIS 44 HB2 0.13 0.40 0.13 -0.04 3.26 3.88 1pjzA8 HIS 44 HB3 0.13 -0.11 0.25 -0.04 3.20 3.43 1pjzA8 HIS 44 HD2 0.04 0.15 0.01 -0.04 6.97 7.12 1pjzA8 HIS 44 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 1pjzA8 VAL 45 H 0.11 0.39 -0.04 -0.55 8.24 8.15 1pjzA8 VAL 45 HA 0.17 0.06 0.45 -0.75 4.13 4.06 1pjzA8 VAL 45 HB 0.06 0.03 0.18 -0.04 2.12 2.35 1pjzA8 VAL 45 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 1pjzA8 VAL 45 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 1pjzA8 VAL 46 H 0.20 0.77 0.39 -0.55 8.24 9.05 1pjzA8 VAL 46 HA 0.19 -0.01 0.85 -0.75 4.13 4.40 1pjzA8 VAL 46 HB 0.19 0.02 -0.07 -0.04 2.12 2.22 1pjzA8 VAL 46 HG13 0.20 0.07 0.05 -0.04 0.97 1.25 1pjzA8 VAL 46 HG23 0.20 -0.01 -0.06 -0.04 0.95 1.04 1pjzA8 GLY 47 H 0.23 0.44 0.10 -0.55 8.43 8.64 1pjzA8 GLY 47 HA2 0.26 -0.00 0.77 -0.51 4.01 4.54 1pjzA8 GLY 47 HA3 0.12 0.07 0.46 -0.51 4.01 4.14 1pjzA8 ALA 48 H -0.09 0.37 0.39 -0.55 8.40 8.52 1pjzA8 ALA 48 HA -1.15 0.24 0.96 -0.75 4.34 3.64 1pjzA8 ALA 48 HB3 -1.59 0.02 -0.04 -0.04 1.41 -0.24 1pjzA8 GLU 49 H -0.57 0.73 0.12 -0.55 8.60 8.33 1pjzA8 GLU 49 HA -0.17 0.08 0.97 -0.75 4.29 4.41 1pjzA8 GLU 49 HB2 -0.12 0.07 -0.14 -0.04 2.09 1.86 1pjzA8 GLU 49 HB3 -0.05 -0.13 0.07 -0.04 1.99 1.83 1pjzA8 GLU 49 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.22 1pjzA8 GLU 49 HG3 -0.06 -0.00 -0.12 -0.04 2.34 2.11 1pjzA8 LEU 50 H -0.13 0.18 0.05 -0.55 8.37 7.92 1pjzA8 LEU 50 HA -0.16 0.47 0.99 -0.75 4.35 4.91 1pjzA8 LEU 50 HB2 -0.10 0.05 0.25 -0.04 1.64 1.80 1pjzA8 LEU 50 HB3 -0.10 0.06 0.24 -0.04 1.64 1.80 1pjzA8 LEU 50 HG -0.15 0.04 0.04 -0.04 1.64 1.53 1pjzA8 LEU 50 HD13 -0.19 0.05 0.14 -0.04 0.93 0.89 1pjzA8 LEU 50 HD23 -0.24 0.04 -0.51 -0.04 0.89 0.14 1pjzA8 SER 51 H -0.05 0.41 -0.17 -0.55 8.46 8.10 1pjzA8 SER 51 HA -0.01 0.16 0.74 -0.75 4.49 4.62 1pjzA8 SER 51 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.86 1pjzA8 SER 51 HB3 -0.03 -0.11 0.05 -0.04 3.93 3.80 1pjzA8 GLU 52 H 0.03 0.26 0.13 -0.55 8.60 8.47 1pjzA8 GLU 52 HA 0.04 0.09 0.46 -0.75 4.29 4.13 1pjzA8 GLU 52 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 1pjzA8 GLU 52 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 1pjzA8 GLU 52 HG2 0.06 0.03 -0.10 -0.04 2.34 2.29 1pjzA8 GLU 52 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1pjzA8 ALA 53 H -0.00 0.17 0.04 -0.55 8.40 8.06 1pjzA8 ALA 53 HA -0.03 0.11 0.34 -0.75 4.34 4.01 1pjzA8 ALA 53 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1pjzA8 ALA 54 H -0.04 -0.02 -0.69 -0.55 8.40 7.10 1pjzA8 ALA 54 HA -0.10 0.09 0.38 -0.75 4.34 3.95 1pjzA8 ALA 54 HB3 -0.05 0.07 0.05 -0.04 1.41 1.43 1pjzA8 VAL 55 H -0.07 0.59 0.06 -0.55 8.24 8.27 1pjzA8 VAL 55 HA -0.03 -0.01 0.35 -0.75 4.13 3.68 1pjzA8 VAL 55 HB -0.08 -0.02 -0.04 -0.04 2.12 1.94 1pjzA8 VAL 55 HG13 0.05 -0.04 0.03 -0.04 0.97 0.96 1pjzA8 VAL 55 HG23 -0.28 -0.00 -0.09 -0.04 0.95 0.53 1pjzA8 GLU 56 H -0.25 0.43 -0.47 -0.55 8.60 7.75 1pjzA8 GLU 56 HA -0.35 0.03 0.41 -0.75 4.29 3.63 1pjzA8 GLU 56 HB2 -0.08 0.20 0.14 -0.04 2.09 2.30 1pjzA8 GLU 56 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.92 1pjzA8 GLU 56 HG2 -0.08 -0.04 -0.07 -0.04 2.34 2.11 1pjzA8 GLU 56 HG3 -0.07 0.12 -0.16 -0.04 2.34 2.19 1pjzA8 ARG 57 H -0.13 0.53 0.01 -0.55 8.46 8.32 1pjzA8 ARG 57 HA -0.04 0.04 0.42 -0.75 4.34 4.01 1pjzA8 ARG 57 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 1pjzA8 ARG 57 HB3 -0.10 0.06 0.20 -0.04 1.80 1.92 1pjzA8 ARG 57 HG2 -0.22 -0.10 0.01 -0.04 1.67 1.32 1pjzA8 ARG 57 HG3 -0.24 0.17 -0.02 -0.04 1.67 1.54 1pjzA8 ARG 57 HD2 -0.27 -0.04 -0.46 -0.04 3.22 2.41 1pjzA8 ARG 57 HD3 -0.09 -0.03 -0.14 -0.04 3.22 2.92 1pjzA8 TYR 58 H -0.05 0.46 -0.33 -0.55 8.29 7.82 1pjzA8 TYR 58 HA 0.06 0.07 0.51 -0.75 4.56 4.44 1pjzA8 TYR 58 HB2 -0.04 0.07 0.13 -0.04 3.06 3.17 1pjzA8 TYR 58 HB3 0.10 0.02 -0.06 -0.04 2.98 3.00 1pjzA8 TYR 58 HD2 0.19 -0.03 -0.02 -0.04 7.15 7.24 1pjzA8 TYR 58 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.80 1pjzA8 PHE 59 H -0.01 0.49 -0.10 -0.55 8.34 8.17 1pjzA8 PHE 59 HA -0.10 -0.01 0.50 -0.75 4.62 4.26 1pjzA8 PHE 59 HB2 0.00 0.14 0.18 -0.04 3.15 3.43 1pjzA8 PHE 59 HB3 -0.03 -0.04 0.05 -0.04 3.06 3.00 1pjzA8 PHE 59 HD2 -0.14 -0.09 -0.13 -0.04 7.28 6.88 1pjzA8 PHE 59 HE2 -0.22 -0.05 -0.09 -0.04 7.38 6.99 1pjzA8 PHE 59 HZ 0.16 -0.05 -0.12 -0.04 7.32 7.27 1pjzA8 THR 60 H 0.11 0.43 -0.21 -0.55 8.28 8.06 1pjzA8 THR 60 HA 0.07 0.11 0.62 -0.75 4.39 4.44 1pjzA8 THR 60 HB 0.05 0.15 0.12 -0.04 4.32 4.59 1pjzA8 THR 60 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1pjzA8 GLU 61 H 0.09 0.33 -0.18 -0.55 8.60 8.30 1pjzA8 GLU 61 HA 0.05 0.07 0.49 -0.75 4.29 4.15 1pjzA8 GLU 61 HB2 0.13 0.01 0.23 -0.04 2.09 2.41 1pjzA8 GLU 61 HB3 0.09 -0.05 0.01 -0.04 1.99 2.00 1pjzA8 GLU 61 HG2 0.02 -0.00 0.09 -0.04 2.34 2.40 1pjzA8 GLU 61 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 1pjzA8 ARG 62 H 0.13 0.40 -0.17 -0.55 8.46 8.26 1pjzA8 ARG 62 HA 0.07 0.11 0.62 -0.75 4.34 4.38 1pjzA8 ARG 62 HB2 0.06 0.13 0.13 -0.04 1.90 2.18 1pjzA8 ARG 62 HB3 0.02 0.02 -0.15 -0.04 1.80 1.64 1pjzA8 ARG 62 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 1pjzA8 ARG 62 HG3 0.15 -0.05 -0.08 -0.04 1.67 1.66 1pjzA8 ARG 62 HD2 0.14 0.07 0.01 -0.04 3.22 3.39 1pjzA8 ARG 62 HD3 -0.04 -0.05 -0.07 -0.04 3.22 3.03 1pjzA8 GLY 63 H 0.07 0.14 -0.36 -0.55 8.43 7.73 1pjzA8 GLY 63 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 1pjzA8 GLY 63 HA3 0.02 0.05 0.47 -0.51 4.01 4.05 1pjzA8 GLU 64 H -0.03 0.02 0.05 -0.55 8.60 8.09 1pjzA8 GLU 64 HA -0.17 -0.10 0.37 -0.75 4.29 3.63 1pjzA8 GLU 64 HB2 -0.04 0.24 0.24 -0.04 2.09 2.49 1pjzA8 GLU 64 HB3 -0.10 -0.06 0.08 -0.04 1.99 1.87 1pjzA8 GLU 64 HG2 -0.10 -0.07 -0.06 -0.04 2.34 2.07 1pjzA8 GLU 64 HG3 -0.03 -0.06 -0.66 -0.04 2.34 1.55 1pjzA8 GLN 65 H -0.12 0.13 0.07 -0.55 8.47 8.00 1pjzA8 GLN 65 HA -0.02 0.02 0.35 -0.75 4.36 3.96 1pjzA8 GLN 65 HB2 -0.02 0.02 -0.51 -0.04 2.15 1.60 1pjzA8 GLN 65 HB3 0.01 -0.10 -0.07 -0.04 2.02 1.82 1pjzA8 GLN 65 HG2 0.00 -0.11 0.14 -0.04 2.40 2.39 1pjzA8 GLN 65 HG3 -0.00 0.32 0.21 -0.04 2.39 2.88 1pjzA8 GLN 65 HE21 0.01 -0.02 0.03 -0.04 6.97 6.96 1pjzA8 GLN 65 HE22 0.02 -0.05 0.01 -0.04 7.69 7.62 1pjzA8 PRO 66 HA 0.10 0.11 0.58 -0.51 4.44 4.73 1pjzA8 PRO 66 HB2 0.39 0.20 0.03 -0.04 2.28 2.85 1pjzA8 PRO 66 HB3 0.32 -0.07 0.14 -0.04 2.02 2.38 1pjzA8 PRO 66 HG2 -0.67 -0.02 -0.09 -0.04 2.03 1.21 1pjzA8 PRO 66 HG3 -0.17 0.03 -0.05 -0.04 2.03 1.79 1pjzA8 PRO 66 HD2 -0.22 -0.12 0.10 -0.04 3.68 3.40 1pjzA8 PRO 66 HD3 -0.08 0.21 -0.08 -0.04 3.65 3.66 1pjzA8 HIS 67 H 0.25 0.51 0.26 -0.55 8.41 8.89 1pjzA8 HIS 67 HA 0.01 0.14 0.80 -0.75 4.63 4.82 1pjzA8 HIS 67 HB2 0.05 0.02 0.10 -0.04 3.26 3.39 1pjzA8 HIS 67 HB3 0.07 -0.09 0.14 -0.04 3.20 3.28 1pjzA8 HIS 67 HD2 0.02 -0.04 -0.09 -0.04 6.97 6.82 1pjzA8 HIS 67 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.70 1pjzA8 ILE 68 H -0.22 0.24 0.22 -0.55 8.25 7.94 1pjzA8 ILE 68 HA 0.06 0.31 1.10 -0.75 4.18 4.89 1pjzA8 ILE 68 HB -0.24 0.00 0.07 -0.04 1.89 1.69 1pjzA8 ILE 68 HG12 -0.29 0.16 -0.16 -0.04 1.49 1.16 1pjzA8 ILE 68 HG13 -0.76 -0.02 -0.05 -0.04 1.21 0.33 1pjzA8 ILE 68 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.57 1pjzA8 ILE 68 HD13 -0.51 0.02 -0.26 -0.04 0.88 0.09 1pjzA8 THR 69 H 0.12 0.43 0.33 -0.55 8.28 8.61 1pjzA8 THR 69 HA -0.01 0.15 0.87 -0.75 4.39 4.64 1pjzA8 THR 69 HB 0.08 0.07 -0.04 -0.04 4.32 4.39 1pjzA8 THR 69 HG23 0.07 -0.02 -0.30 -0.04 1.22 0.94 1pjzA8 SER 70 H 0.04 0.20 0.15 -0.55 8.46 8.30 1pjzA8 SER 70 HA 0.13 0.15 0.91 -0.75 4.49 4.93 1pjzA8 SER 70 HB2 0.04 -0.01 0.17 -0.04 3.95 4.11 1pjzA8 SER 70 HB3 0.06 0.08 0.02 -0.04 3.93 4.05 1pjzA8 GLN 71 H 0.17 0.71 0.09 -0.55 8.47 8.90 1pjzA8 GLN 71 HA 0.09 0.20 0.95 -0.75 4.36 4.85 1pjzA8 GLN 71 HB2 0.25 -0.00 -0.24 -0.04 2.15 2.12 1pjzA8 GLN 71 HB3 0.28 -0.07 -0.02 -0.04 2.02 2.16 1pjzA8 GLN 71 HG2 0.09 0.04 -0.20 -0.04 2.40 2.30 1pjzA8 GLN 71 HG3 0.13 0.00 -0.14 -0.04 2.39 2.34 1pjzA8 GLN 71 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 1pjzA8 GLN 71 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 1pjzA8 GLY 72 H 0.04 0.23 -0.06 -0.55 8.43 8.09 1pjzA8 GLY 72 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 1pjzA8 GLY 72 HA3 -0.05 0.01 0.42 -0.51 4.01 3.89 1pjzA8 ASP 73 H -0.30 0.16 0.23 -0.55 8.40 7.95 1pjzA8 ASP 73 HA -0.09 0.20 0.77 -0.75 4.63 4.75 1pjzA8 ASP 73 HB2 -0.34 -0.03 0.12 -0.04 2.71 2.42 1pjzA8 ASP 73 HB3 -0.59 -0.01 0.12 -0.04 2.70 2.18 1pjzA8 PHE 74 H 0.06 0.51 -0.47 -0.55 8.34 7.88 1pjzA8 PHE 74 HA 0.11 0.13 0.80 -0.75 4.62 4.90 1pjzA8 PHE 74 HB2 0.16 0.22 0.01 -0.04 3.15 3.50 1pjzA8 PHE 74 HB3 0.18 -0.08 0.07 -0.04 3.06 3.19 1pjzA8 PHE 74 HD2 0.15 0.07 -0.04 -0.04 7.28 7.43 1pjzA8 PHE 74 HE2 0.18 0.01 -0.03 -0.04 7.38 7.50 1pjzA8 PHE 74 HZ 0.19 0.00 -0.01 -0.04 7.32 7.46 1pjzA8 LYS 75 H 0.31 0.08 0.22 -0.55 8.42 8.47 1pjzA8 LYS 75 HA 0.25 0.25 1.05 -0.75 4.32 5.11 1pjzA8 LYS 75 HB2 0.23 -0.08 -0.13 -0.04 1.87 1.85 1pjzA8 LYS 75 HB3 0.29 0.01 -0.02 -0.04 1.79 2.03 1pjzA8 LYS 75 HG2 0.28 -0.02 0.00 -0.04 1.46 1.68 1pjzA8 LYS 75 HG3 0.20 0.05 0.04 -0.04 1.46 1.70 1pjzA8 LYS 75 HD2 0.22 -0.04 -0.13 -0.04 1.69 1.71 1pjzA8 LYS 75 HD3 0.48 -0.02 -0.12 -0.04 1.68 1.98 1pjzA8 LYS 75 HE2 0.21 0.01 -0.12 -0.04 2.99 3.04 1pjzA8 LYS 75 HE3 0.14 0.00 -0.19 -0.04 2.99 2.90 1pjzA8 VAL 76 H 0.28 0.44 0.29 -0.55 8.24 8.71 1pjzA8 VAL 76 HA 0.51 0.25 0.78 -0.75 4.13 4.92 1pjzA8 VAL 76 HB 0.66 0.05 -0.06 -0.04 2.12 2.73 1pjzA8 VAL 76 HG13 0.19 -0.04 -0.08 -0.04 0.97 1.00 1pjzA8 VAL 76 HG23 0.20 -0.00 -0.14 -0.04 0.95 0.96 1pjzA8 TYR 77 H 0.41 0.37 0.13 -0.55 8.29 8.65 1pjzA8 TYR 77 HA 0.17 0.52 1.17 -0.75 4.56 5.66 1pjzA8 TYR 77 HB2 0.48 0.02 0.00 -0.04 3.06 3.52 1pjzA8 TYR 77 HB3 0.38 -0.07 0.20 -0.04 2.98 3.45 1pjzA8 TYR 77 HD2 0.19 0.08 -0.21 -0.04 7.15 7.16 1pjzA8 TYR 77 HE2 -0.55 -0.01 -0.15 -0.04 6.85 6.10 1pjzA8 ALA 78 H 0.32 0.59 0.28 -0.55 8.40 9.04 1pjzA8 ALA 78 HA 0.02 0.34 0.75 -0.75 4.34 4.70 1pjzA8 ALA 78 HB3 0.14 -0.00 -0.00 -0.04 1.41 1.50 1pjzA8 ALA 79 H 0.02 0.30 0.29 -0.55 8.40 8.46 1pjzA8 ALA 79 HA 0.15 0.19 1.02 -0.75 4.34 4.96 1pjzA8 ALA 79 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 1pjzA8 PRO 80 HA 0.03 0.16 0.47 -0.51 4.44 4.58 1pjzA8 PRO 80 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 1pjzA8 PRO 80 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1pjzA8 PRO 80 HG2 0.03 0.04 0.02 -0.04 2.03 2.09 1pjzA8 PRO 80 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1pjzA8 PRO 80 HD2 0.07 0.06 0.20 -0.04 3.68 3.96 1pjzA8 PRO 80 HD3 0.09 0.14 0.24 -0.04 3.65 4.07 1pjzA8 GLY 81 H 0.03 -0.11 -0.47 -0.55 8.43 7.34 1pjzA8 GLY 81 HA2 0.01 0.19 0.69 -0.51 4.01 4.38 1pjzA8 GLY 81 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 1pjzA8 ILE 82 H 0.02 -0.01 0.07 -0.55 8.25 7.78 1pjzA8 ILE 82 HA 0.03 0.33 0.89 -0.75 4.18 4.68 1pjzA8 ILE 82 HB 0.02 0.03 -0.12 -0.04 1.89 1.78 1pjzA8 ILE 82 HG12 0.06 0.28 0.25 -0.04 1.49 2.04 1pjzA8 ILE 82 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 1pjzA8 ILE 82 HG23 -0.00 -0.07 -0.07 -0.04 0.93 0.75 1pjzA8 ILE 82 HD13 0.07 -0.02 -0.31 -0.04 0.88 0.58 1pjzA8 GLU 83 H 0.09 0.62 0.24 -0.55 8.60 9.01 1pjzA8 GLU 83 HA 0.10 0.22 0.85 -0.75 4.29 4.71 1pjzA8 GLU 83 HB2 0.16 0.35 0.28 -0.04 2.09 2.83 1pjzA8 GLU 83 HB3 0.18 -0.17 0.39 -0.04 1.99 2.35 1pjzA8 GLU 83 HG2 0.09 -0.03 0.04 -0.04 2.34 2.40 1pjzA8 GLU 83 HG3 0.09 0.02 0.03 -0.04 2.34 2.43 1pjzA8 ILE 84 H 0.04 0.18 -0.52 -0.55 8.25 7.41 1pjzA8 ILE 84 HA 0.12 0.34 0.87 -0.75 4.18 4.75 1pjzA8 ILE 84 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 1pjzA8 ILE 84 HG12 0.05 -0.05 -0.21 -0.04 1.49 1.24 1pjzA8 ILE 84 HG13 0.01 0.11 -0.13 -0.04 1.21 1.16 1pjzA8 ILE 84 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.49 1pjzA8 ILE 84 HD13 -0.05 -0.05 -0.38 -0.04 0.88 0.36 1pjzA8 TRP 85 H 0.21 0.56 0.29 -0.55 7.97 8.49 1pjzA8 TRP 85 HA -0.10 0.47 0.35 -0.75 4.62 4.58 1pjzA8 TRP 85 HB2 0.07 -0.06 -0.04 -0.04 3.23 3.16 1pjzA8 TRP 85 HB3 0.04 0.05 -0.15 -0.04 3.23 3.12 1pjzA8 TRP 85 HD1 0.04 0.29 0.20 -0.04 7.22 7.71 1pjzA8 TRP 85 HE1 0.09 -0.06 -0.32 -0.04 10.20 9.86 1pjzA8 TRP 85 HE3 0.08 0.02 0.06 -0.04 7.59 7.70 1pjzA8 TRP 85 HZ2 -0.00 -0.10 -0.07 -0.04 7.44 7.23 1pjzA8 TRP 85 HZ3 0.04 0.04 0.01 -0.04 7.13 7.18 1pjzA8 TRP 85 HH2 -0.18 -0.69 0.11 -0.04 7.19 6.40 1pjzA8 CYS 86 H -0.15 0.73 0.31 -0.55 8.50 8.84 1pjzA8 CYS 86 HA -0.06 -0.08 0.49 -0.75 4.58 4.17 1pjzA8 CYS 86 HB2 0.10 0.16 0.15 -0.04 2.97 3.34 1pjzA8 CYS 86 HB3 0.45 -0.00 0.04 -0.04 2.97 3.42 1pjzA8 GLY 87 H -0.02 0.13 0.22 -0.55 8.43 8.21 1pjzA8 GLY 87 HA2 0.10 -0.12 0.29 -0.51 4.01 3.77 1pjzA8 GLY 87 HA3 0.16 0.45 0.88 -0.51 4.01 5.00 1pjzA8 ASP 88 H 0.03 0.67 0.33 -0.55 8.40 8.88 1pjzA8 ASP 88 HA -0.31 0.08 0.89 -0.75 4.63 4.54 1pjzA8 ASP 88 HB2 -0.34 -0.10 -0.05 -0.04 2.71 2.18 1pjzA8 ASP 88 HB3 -0.64 0.05 -0.11 -0.04 2.70 1.97 1pjzA8 PHE 89 H -0.23 0.20 0.12 -0.55 8.34 7.87 1pjzA8 PHE 89 HA -0.12 0.19 0.92 -0.75 4.62 4.86 1pjzA8 PHE 89 HB2 -0.44 -0.07 -0.06 -0.04 3.15 2.54 1pjzA8 PHE 89 HB3 -0.35 0.01 0.09 -0.04 3.06 2.77 1pjzA8 PHE 89 HD2 -0.43 0.02 -0.14 -0.04 7.28 6.69 1pjzA8 PHE 89 HE2 -0.20 0.06 -0.10 -0.04 7.38 7.09 1pjzA8 PHE 89 HZ -0.08 0.08 -0.08 -0.04 7.32 7.19 1pjzA8 PHE 90 H 0.11 -0.05 0.10 -0.55 8.34 7.95 1pjzA8 PHE 90 HA -0.45 0.02 0.27 -0.75 4.62 3.70 1pjzA8 PHE 90 HB2 0.09 -0.03 -0.64 -0.04 3.15 2.53 1pjzA8 PHE 90 HB3 0.09 0.01 0.19 -0.04 3.06 3.31 1pjzA8 PHE 90 HD2 0.05 -0.07 0.07 -0.04 7.28 7.29 1pjzA8 PHE 90 HE2 0.05 -0.02 0.02 -0.04 7.38 7.40 1pjzA8 PHE 90 HZ 0.07 -0.01 0.01 -0.04 7.32 7.35 1pjzA8 ALA 91 H -0.10 -0.10 0.13 -0.55 8.40 7.78 1pjzA8 ALA 91 HA -0.06 0.08 0.35 -0.75 4.34 3.95 1pjzA8 ALA 91 HB3 0.01 0.10 0.08 -0.04 1.41 1.55 1pjzA8 LEU 92 H -0.18 -0.14 0.22 -0.55 8.37 7.73 1pjzA8 LEU 92 HA -0.35 0.32 0.74 -0.75 4.35 4.30 1pjzA8 LEU 92 HB2 -0.57 0.16 0.05 -0.04 1.64 1.23 1pjzA8 LEU 92 HB3 -0.39 -0.14 -0.19 -0.04 1.64 0.89 1pjzA8 LEU 92 HG 0.74 -0.01 -0.15 -0.04 1.64 2.18 1pjzA8 LEU 92 HD13 0.11 -0.09 -0.24 -0.04 0.93 0.68 1pjzA8 LEU 92 HD23 0.14 0.04 -0.32 -0.04 0.89 0.70 1pjzA8 THR 93 H -0.10 -0.17 0.14 -0.55 8.28 7.60 1pjzA8 THR 93 HA -0.02 0.08 0.46 -0.75 4.39 4.16 1pjzA8 THR 93 HB -0.02 -0.12 0.22 -0.04 4.32 4.36 1pjzA8 THR 93 HG23 -0.03 0.04 0.04 -0.04 1.22 1.24 1pjzA8 ALA 94 H 0.07 0.07 0.00 -0.55 8.40 8.00 1pjzA8 ALA 94 HA 0.11 0.09 0.27 -0.75 4.34 4.06 1pjzA8 ALA 94 HB3 0.13 -0.01 -0.04 -0.04 1.41 1.45 1pjzA8 ARG 95 H -0.00 -0.07 -0.68 -0.55 8.46 7.16 1pjzA8 ARG 95 HA -0.05 -0.05 -0.05 -0.75 4.34 3.44 1pjzA8 ARG 95 HB2 -0.08 0.02 -0.07 -0.04 1.90 1.73 1pjzA8 ARG 95 HB3 -0.06 0.21 -0.39 -0.04 1.80 1.51 1pjzA8 ARG 95 HG2 -0.02 -0.30 0.05 -0.04 1.67 1.36 1pjzA8 ARG 95 HG3 -0.02 0.02 -0.19 -0.04 1.67 1.44 1pjzA8 ARG 95 HD2 -0.05 0.23 0.00 -0.04 3.22 3.36 1pjzA8 ARG 95 HD3 -0.03 -0.14 0.04 -0.04 3.22 3.06 1pjzA8 ASP 96 H 0.01 0.10 -0.02 -0.55 8.40 7.94 1pjzA8 ASP 96 HA 0.10 0.08 0.37 -0.75 4.63 4.42 1pjzA8 ASP 96 HB2 -0.00 -0.10 0.14 -0.04 2.71 2.71 1pjzA8 ASP 96 HB3 -0.00 0.08 0.00 -0.04 2.70 2.74 1pjzA8 ILE 97 H 0.03 0.46 -0.04 -0.55 8.25 8.15 1pjzA8 ILE 97 HA 0.00 0.09 0.46 -0.75 4.18 3.98 1pjzA8 ILE 97 HB 0.01 -0.02 0.04 -0.04 1.89 1.87 1pjzA8 ILE 97 HG12 0.12 -0.04 -0.15 -0.04 1.49 1.38 1pjzA8 ILE 97 HG13 0.06 0.07 -0.11 -0.04 1.21 1.18 1pjzA8 ILE 97 HG23 0.07 0.03 -0.04 -0.04 0.93 0.95 1pjzA8 ILE 97 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 1pjzA8 GLY 98 H 0.06 0.13 -0.55 -0.55 8.43 7.52 1pjzA8 GLY 98 HA2 0.13 0.02 0.32 -0.51 4.01 3.96 1pjzA8 GLY 98 HA3 0.06 0.11 0.31 -0.51 4.01 3.99 1pjzA8 HIS 99 H 0.04 0.28 0.07 -0.55 8.41 8.26 1pjzA8 HIS 99 HA -0.01 -0.03 0.46 -0.75 4.63 4.30 1pjzA8 HIS 99 HB2 -0.00 0.18 -0.46 -0.04 3.26 2.93 1pjzA8 HIS 99 HB3 0.01 -0.01 0.25 -0.04 3.20 3.40 1pjzA8 HIS 99 HD2 -0.02 0.07 0.04 -0.04 6.97 7.01 1pjzA8 HIS 99 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 1pjzA8 CYS 100 H 0.17 0.78 0.55 -0.55 8.50 9.45 1pjzA8 CYS 100 HA 0.09 0.34 0.84 -0.75 4.58 5.10 1pjzA8 CYS 100 HB2 0.10 -0.02 0.08 -0.04 2.97 3.09 1pjzA8 CYS 100 HB3 0.13 -0.04 0.11 -0.04 2.97 3.13 1pjzA8 ALA 101 H 0.11 0.49 0.41 -0.55 8.40 8.86 1pjzA8 ALA 101 HA 0.13 -0.02 0.38 -0.75 4.34 4.07 1pjzA8 ALA 101 HB3 0.25 -0.02 0.20 -0.04 1.41 1.79 1pjzA8 ALA 102 H 0.34 0.83 0.24 -0.55 8.40 9.27 1pjzA8 ALA 102 HA 0.32 -0.16 0.40 -0.75 4.34 4.14 1pjzA8 ALA 102 HB3 -0.20 -0.02 0.09 -0.04 1.41 1.24 1pjzA8 PHE 103 H 0.06 0.64 0.22 -0.55 8.34 8.70 1pjzA8 PHE 103 HA 0.33 0.03 0.63 -0.75 4.62 4.86 1pjzA8 PHE 103 HB2 0.20 0.08 -0.03 -0.04 3.15 3.37 1pjzA8 PHE 103 HB3 0.21 0.07 -0.01 -0.04 3.06 3.29 1pjzA8 PHE 103 HD2 0.19 -0.05 -0.49 -0.04 7.28 6.89 1pjzA8 PHE 103 HE2 0.33 0.03 -0.30 -0.04 7.38 7.40 1pjzA8 PHE 103 HZ 0.46 -0.02 -0.14 -0.04 7.32 7.58 1pjzA8 TYR 104 H 0.37 0.38 0.21 -0.55 8.29 8.70 1pjzA8 TYR 104 HA 0.02 0.19 1.04 -0.75 4.56 5.06 1pjzA8 TYR 104 HB2 -0.00 -0.00 -0.00 -0.04 3.06 3.01 1pjzA8 TYR 104 HB3 0.02 -0.07 0.09 -0.04 2.98 2.98 1pjzA8 TYR 104 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.01 1pjzA8 TYR 104 HE2 -0.09 -0.07 -0.05 -0.04 6.85 6.60 1pjzA8 ASP 105 H -0.19 0.62 0.24 -0.55 8.40 8.52 1pjzA8 ASP 105 HA 0.05 0.16 0.85 -0.75 4.63 4.94 1pjzA8 ASP 105 HB2 -0.05 -0.15 0.07 -0.04 2.71 2.53 1pjzA8 ASP 105 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 1pjzA8 ARG 106 H -0.02 0.26 0.16 -0.55 8.46 8.32 1pjzA8 ARG 106 HA -0.14 0.13 0.88 -0.75 4.34 4.46 1pjzA8 ARG 106 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.92 1pjzA8 ARG 106 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 1pjzA8 ARG 106 HG2 -0.02 0.27 -0.19 -0.04 1.67 1.68 1pjzA8 ARG 106 HG3 -0.02 -0.20 -0.08 -0.04 1.67 1.32 1pjzA8 ARG 106 HD2 -0.05 -0.11 -0.15 -0.04 3.22 2.87 1pjzA8 ARG 106 HD3 -0.05 0.06 -0.37 -0.04 3.22 2.82 1pjzA8 ALA 107 H -0.08 0.15 0.24 -0.55 8.40 8.16 1pjzA8 ALA 107 HA -0.07 -0.11 0.46 -0.75 4.34 3.86 1pjzA8 ALA 107 HB3 -0.07 -0.01 0.22 -0.04 1.41 1.51 1pjzA8 ALA 108 H -0.11 -0.06 0.36 -0.55 8.40 8.04 1pjzA8 ALA 108 HA -0.14 0.27 0.89 -0.75 4.34 4.62 1pjzA8 ALA 108 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.22 1pjzA8 MET 109 H -0.28 0.15 0.22 -0.55 8.47 8.01 1pjzA8 MET 109 HA -0.47 0.13 0.46 -0.75 4.52 3.88 1pjzA8 MET 109 HB2 -0.10 0.08 0.08 -0.04 2.15 2.16 1pjzA8 MET 109 HB3 -0.21 0.04 0.13 -0.04 2.03 1.95 1pjzA8 MET 109 HG2 -0.10 -0.21 0.07 -0.04 2.63 2.35 1pjzA8 MET 109 HG3 -0.01 0.06 -0.06 -0.04 2.56 2.51 1pjzA8 MET 109 HE3 0.25 0.02 -0.02 -0.04 2.10 2.32 1pjzA8 ILE 110 H -0.13 -0.07 -0.21 -0.55 8.25 7.29 1pjzA8 ILE 110 HA -0.11 0.10 0.36 -0.75 4.18 3.78 1pjzA8 ILE 110 HB -0.02 -0.13 0.18 -0.04 1.89 1.88 1pjzA8 ILE 110 HG12 -0.04 0.18 -0.34 -0.04 1.49 1.25 1pjzA8 ILE 110 HG13 -0.05 -0.03 0.02 -0.04 1.21 1.11 1pjzA8 ILE 110 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 1pjzA8 ILE 110 HD13 -0.09 -0.00 -0.34 -0.04 0.88 0.41 1pjzA8 ALA 111 H -0.12 0.16 -0.83 -0.55 8.40 7.07 1pjzA8 ALA 111 HA -0.01 0.28 0.58 -0.75 4.34 4.44 1pjzA8 ALA 111 HB3 -0.06 -0.05 0.03 -0.04 1.41 1.29 1pjzA8 LEU 112 H -0.11 0.08 0.10 -0.55 8.37 7.89 1pjzA8 LEU 112 HA -0.00 0.03 0.37 -0.75 4.35 4.00 1pjzA8 LEU 112 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.57 1pjzA8 LEU 112 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 1pjzA8 LEU 112 HG -0.20 0.08 0.19 -0.04 1.64 1.68 1pjzA8 LEU 112 HD13 -0.10 -0.07 -0.23 -0.04 0.93 0.50 1pjzA8 LEU 112 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.55 1pjzA8 PRO 113 HA -0.13 0.27 0.51 -0.51 4.44 4.58 1pjzA8 PRO 113 HB2 -0.03 -0.17 0.16 -0.04 2.28 2.20 1pjzA8 PRO 113 HB3 0.02 0.15 0.16 -0.04 2.02 2.30 1pjzA8 PRO 113 HG2 0.03 -0.13 0.06 -0.04 2.03 1.95 1pjzA8 PRO 113 HG3 0.03 0.13 0.10 -0.04 2.03 2.25 1pjzA8 PRO 113 HD2 0.02 0.00 0.17 -0.04 3.68 3.83 1pjzA8 PRO 113 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 1pjzA8 ALA 114 H -0.20 0.18 0.16 -0.55 8.40 7.99 1pjzA8 ALA 114 HA -0.23 0.16 0.45 -0.75 4.34 3.97 1pjzA8 ALA 114 HB3 -0.06 0.05 0.12 -0.04 1.41 1.47 1pjzA8 ASP 115 H 0.03 0.15 0.06 -0.55 8.40 8.09 1pjzA8 ASP 115 HA 0.10 0.11 0.32 -0.75 4.63 4.40 1pjzA8 ASP 115 HB2 0.05 0.01 0.15 -0.04 2.71 2.87 1pjzA8 ASP 115 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 1pjzA8 MET 116 H 0.06 0.05 -0.39 -0.55 8.47 7.65 1pjzA8 MET 116 HA 0.15 0.06 0.36 -0.75 4.52 4.34 1pjzA8 MET 116 HB2 0.07 -0.03 0.06 -0.04 2.15 2.21 1pjzA8 MET 116 HB3 0.05 0.12 -0.03 -0.04 2.03 2.12 1pjzA8 MET 116 HG2 0.10 0.02 0.00 -0.04 2.63 2.72 1pjzA8 MET 116 HG3 0.18 -0.03 -0.05 -0.04 2.56 2.63 1pjzA8 MET 116 HE3 0.09 -0.00 0.01 -0.04 2.10 2.15 1pjzA8 ARG 117 H 0.05 0.53 -0.29 -0.55 8.46 8.20 1pjzA8 ARG 117 HA 0.10 -0.08 0.36 -0.75 4.34 3.97 1pjzA8 ARG 117 HB2 -0.04 0.05 0.33 -0.04 1.90 2.19 1pjzA8 ARG 117 HB3 -0.11 -0.16 -0.05 -0.04 1.80 1.44 1pjzA8 ARG 117 HG2 -0.29 -0.30 -0.07 -0.04 1.67 0.97 1pjzA8 ARG 117 HG3 -0.18 0.04 -0.06 -0.04 1.67 1.43 1pjzA8 ARG 117 HD2 -0.44 0.14 -0.12 -0.04 3.22 2.76 1pjzA8 ARG 117 HD3 -0.51 -0.19 -0.72 -0.04 3.22 1.76 1pjzA8 GLU 118 H 0.35 0.73 -0.17 -0.55 8.60 8.96 1pjzA8 GLU 118 HA 0.24 -0.02 0.43 -0.75 4.29 4.19 1pjzA8 GLU 118 HB2 0.15 0.15 0.12 -0.04 2.09 2.46 1pjzA8 GLU 118 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 1pjzA8 GLU 118 HG2 -0.03 -0.09 -0.04 -0.04 2.34 2.14 1pjzA8 GLU 118 HG3 0.37 -0.00 -0.10 -0.04 2.34 2.57 1pjzA8 ARG 119 H 0.18 0.55 -0.03 -0.55 8.46 8.61 1pjzA8 ARG 119 HA -0.03 0.04 0.38 -0.75 4.34 3.97 1pjzA8 ARG 119 HB2 0.24 0.06 0.10 -0.04 1.90 2.26 1pjzA8 ARG 119 HB3 0.14 -0.04 0.09 -0.04 1.80 1.95 1pjzA8 ARG 119 HG2 0.09 0.14 0.13 -0.04 1.67 1.99 1pjzA8 ARG 119 HG3 0.12 -0.10 -0.08 -0.04 1.67 1.57 1pjzA8 ARG 119 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1pjzA8 ARG 119 HD3 0.00 0.01 -0.01 -0.04 3.22 3.17 1pjzA8 TYR 120 H 0.37 0.43 -0.57 -0.55 8.29 7.96 1pjzA8 TYR 120 HA 0.28 0.05 0.54 -0.75 4.56 4.68 1pjzA8 TYR 120 HB2 0.16 0.11 0.05 -0.04 3.06 3.34 1pjzA8 TYR 120 HB3 0.19 0.21 0.23 -0.04 2.98 3.57 1pjzA8 TYR 120 HD2 0.11 0.04 -0.08 -0.04 7.15 7.19 1pjzA8 TYR 120 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.70 1pjzA8 VAL 121 H 0.43 0.62 0.11 -0.55 8.24 8.86 1pjzA8 VAL 121 HA 0.57 -0.03 0.43 -0.75 4.13 4.34 1pjzA8 VAL 121 HB 0.34 -0.05 0.10 -0.04 2.12 2.47 1pjzA8 VAL 121 HG13 0.48 -0.03 0.09 -0.04 0.97 1.47 1pjzA8 VAL 121 HG23 0.24 0.05 -0.06 -0.04 0.95 1.14 1pjzA8 GLN 122 H 0.18 0.67 -0.17 -0.55 8.47 8.61 1pjzA8 GLN 122 HA 0.02 0.09 0.36 -0.75 4.36 4.07 1pjzA8 GLN 122 HB2 -0.06 0.01 -0.03 -0.04 2.15 2.03 1pjzA8 GLN 122 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 1pjzA8 GLN 122 HG2 -0.11 -0.04 0.12 -0.04 2.40 2.33 1pjzA8 GLN 122 HG3 -0.30 0.03 -0.21 -0.04 2.39 1.86 1pjzA8 GLN 122 HE21 -0.49 0.01 -0.04 -0.04 6.97 6.41 1pjzA8 GLN 122 HE22 -0.16 -0.02 -0.03 -0.04 7.69 7.44 1pjzA8 HIS 123 H 0.06 0.44 -0.30 -0.55 8.41 8.07 1pjzA8 HIS 123 HA 0.05 0.02 0.37 -0.75 4.63 4.31 1pjzA8 HIS 123 HB2 0.09 0.15 0.32 -0.04 3.26 3.78 1pjzA8 HIS 123 HB3 0.16 -0.12 0.02 -0.04 3.20 3.21 1pjzA8 HIS 123 HD2 0.09 -0.03 0.04 -0.04 6.97 7.03 1pjzA8 HIS 123 HE1 0.13 -0.06 0.01 -0.04 7.75 7.78 1pjzA8 LEU 124 H 0.06 0.59 -0.34 -0.55 8.37 8.13 1pjzA8 LEU 124 HA 0.02 -0.04 0.41 -0.75 4.35 3.98 1pjzA8 LEU 124 HB2 -0.12 0.15 0.10 -0.04 1.64 1.73 1pjzA8 LEU 124 HB3 0.30 0.06 0.10 -0.04 1.64 2.05 1pjzA8 LEU 124 HG -0.14 -0.06 -0.05 -0.04 1.64 1.34 1pjzA8 LEU 124 HD13 0.27 0.00 -0.17 -0.04 0.93 0.99 1pjzA8 LEU 124 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1pjzA8 GLU 125 H -0.42 0.76 0.05 -0.55 8.60 8.44 1pjzA8 GLU 125 HA -1.02 -0.05 0.27 -0.75 4.29 2.74 1pjzA8 GLU 125 HB2 -1.80 0.11 0.16 -0.04 2.09 0.52 1pjzA8 GLU 125 HB3 -0.64 0.08 -0.00 -0.04 1.99 1.39 1pjzA8 GLU 125 HG2 -1.18 0.03 0.09 -0.04 2.34 1.24 1pjzA8 GLU 125 HG3 -3.47 -0.13 0.07 -0.04 2.34 -1.23 1pjzA8 ALA 126 H -0.17 0.19 -1.06 -0.55 8.40 6.81 1pjzA8 ALA 126 HA -0.14 0.08 0.53 -0.75 4.34 4.05 1pjzA8 ALA 126 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1pjzA8 LEU 127 H -0.01 0.52 0.16 -0.55 8.37 8.49 1pjzA8 LEU 127 HA -0.03 0.11 0.58 -0.75 4.35 4.26 1pjzA8 LEU 127 HB2 0.02 -0.28 0.22 -0.04 1.64 1.55 1pjzA8 LEU 127 HB3 0.05 0.04 0.14 -0.04 1.64 1.82 1pjzA8 LEU 127 HG 0.13 0.38 0.14 -0.04 1.64 2.26 1pjzA8 LEU 127 HD13 0.13 0.03 -0.27 -0.04 0.93 0.78 1pjzA8 LEU 127 HD23 0.12 -0.06 -0.01 -0.04 0.89 0.89 1pjzA8 MET 128 H -0.18 0.17 -0.89 -0.55 8.47 7.02 1pjzA8 MET 128 HA -0.16 -0.14 0.17 -0.75 4.52 3.63 1pjzA8 MET 128 HB2 -0.42 0.10 -0.05 -0.04 2.15 1.74 1pjzA8 MET 128 HB3 -0.40 0.04 -0.10 -0.04 2.03 1.52 1pjzA8 MET 128 HG2 -0.23 -0.04 -0.37 -0.04 2.63 1.96 1pjzA8 MET 128 HG3 -0.54 -0.16 -0.58 -0.04 2.56 1.24 1pjzA8 MET 128 HE3 -0.17 -0.01 -0.16 -0.04 2.10 1.71 1pjzA8 PRO 129 HA -0.10 0.11 0.53 -0.51 4.44 4.47 1pjzA8 PRO 129 HB2 -0.02 0.08 -0.31 -0.04 2.28 1.99 1pjzA8 PRO 129 HB3 0.00 -0.12 -0.09 -0.04 2.02 1.77 1pjzA8 PRO 129 HG2 -0.09 -0.03 -0.32 -0.04 2.03 1.54 1pjzA8 PRO 129 HG3 -0.06 0.08 -0.18 -0.04 2.03 1.82 1pjzA8 PRO 129 HD2 -0.47 0.04 -0.08 -0.04 3.68 3.13 1pjzA8 PRO 129 HD3 -0.31 0.06 -0.05 -0.04 3.65 3.31 1pjzA8 GLN 130 H -0.10 0.46 0.21 -0.55 8.47 8.49 1pjzA8 GLN 130 HA -0.10 0.21 0.90 -0.75 4.36 4.61 1pjzA8 GLN 130 HB2 -0.21 0.02 0.18 -0.04 2.15 2.10 1pjzA8 GLN 130 HB3 -0.09 0.01 0.01 -0.04 2.02 1.91 1pjzA8 GLN 130 HG2 -0.09 0.00 0.04 -0.04 2.40 2.31 1pjzA8 GLN 130 HG3 -0.13 0.07 -0.05 -0.04 2.39 2.23 1pjzA8 GLN 130 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.84 1pjzA8 GLN 130 HE22 -0.09 -0.04 -0.01 -0.04 7.69 7.50 1pjzA8 ALA 131 H -0.01 0.51 0.24 -0.55 8.40 8.60 1pjzA8 ALA 131 HA 0.04 0.46 1.04 -0.75 4.34 5.12 1pjzA8 ALA 131 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 1pjzA8 CYS 132 H 0.14 0.63 0.16 -0.55 8.50 8.88 1pjzA8 CYS 132 HA 0.12 0.27 0.59 -0.75 4.58 4.81 1pjzA8 CYS 132 HB2 0.36 -0.06 -0.36 -0.04 2.97 2.88 1pjzA8 CYS 132 HB3 0.36 -0.04 -0.67 -0.04 2.97 2.58 1pjzA8 SER 133 H 0.01 0.57 0.59 -0.55 8.46 9.08 1pjzA8 SER 133 HA -0.02 0.10 1.11 -0.75 4.49 4.92 1pjzA8 SER 133 HB2 -0.38 -0.05 0.06 -0.04 3.95 3.55 1pjzA8 SER 133 HB3 -0.18 0.04 0.08 -0.04 3.93 3.84 1pjzA8 GLY 134 H -0.20 0.25 0.26 -0.55 8.43 8.19 1pjzA8 GLY 134 HA2 -1.82 0.28 0.83 -0.51 4.01 2.80 1pjzA8 GLY 134 HA3 -1.60 -0.08 0.29 -0.51 4.01 2.11 1pjzA8 LEU 135 H -0.34 0.48 0.39 -0.55 8.37 8.35 1pjzA8 LEU 135 HA -0.20 0.18 1.01 -0.75 4.35 4.58 1pjzA8 LEU 135 HB2 0.12 0.08 -0.17 -0.04 1.64 1.63 1pjzA8 LEU 135 HB3 0.02 -0.11 0.08 -0.04 1.64 1.60 1pjzA8 LEU 135 HG -0.16 0.09 0.01 -0.04 1.64 1.54 1pjzA8 LEU 135 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 1pjzA8 LEU 135 HD23 -0.17 -0.02 -0.31 -0.04 0.89 0.34 1pjzA8 LEU 136 H -0.16 0.75 0.37 -0.55 8.37 8.77 1pjzA8 LEU 136 HA -0.22 0.26 0.93 -0.75 4.35 4.57 1pjzA8 LEU 136 HB2 -0.09 0.01 0.08 -0.04 1.64 1.60 1pjzA8 LEU 136 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 1pjzA8 LEU 136 HG -0.06 0.04 -0.11 -0.04 1.64 1.47 1pjzA8 LEU 136 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1pjzA8 LEU 136 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 1pjzA8 ILE 137 H -0.24 0.47 0.18 -0.55 8.25 8.11 1pjzA8 ILE 137 HA -0.27 0.15 1.03 -0.75 4.18 4.34 1pjzA8 ILE 137 HB -0.24 -0.06 0.24 -0.04 1.89 1.79 1pjzA8 ILE 137 HG12 -0.75 0.13 -0.43 -0.04 1.49 0.40 1pjzA8 ILE 137 HG13 -0.54 -0.08 -0.08 -0.04 1.21 0.47 1pjzA8 ILE 137 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1pjzA8 ILE 137 HD13 -0.15 0.05 -0.12 -0.04 0.88 0.61 1pjzA8 THR 138 H -0.32 0.70 0.28 -0.55 8.28 8.40 1pjzA8 THR 138 HA -0.09 0.07 0.93 -0.75 4.39 4.55 1pjzA8 THR 138 HB -0.01 -0.06 0.10 -0.04 4.32 4.31 1pjzA8 THR 138 HG23 0.03 -0.05 -0.20 -0.04 1.22 0.96 1pjzA8 LEU 139 H -0.04 0.21 0.24 -0.55 8.37 8.24 1pjzA8 LEU 139 HA -0.08 0.03 1.00 -0.75 4.35 4.54 1pjzA8 LEU 139 HB2 -0.04 0.13 -0.07 -0.04 1.64 1.63 1pjzA8 LEU 139 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 1pjzA8 LEU 139 HG -0.08 0.08 -0.58 -0.04 1.64 1.01 1pjzA8 LEU 139 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1pjzA8 LEU 139 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1pjzA8 GLU 140 H -0.03 0.41 0.19 -0.55 8.60 8.63 1pjzA8 GLU 140 HA 0.02 0.29 1.00 -0.75 4.29 4.84 1pjzA8 GLU 140 HB2 0.08 0.03 -0.07 -0.04 2.09 2.09 1pjzA8 GLU 140 HB3 0.02 -0.21 0.17 -0.04 1.99 1.92 1pjzA8 GLU 140 HG2 -0.01 0.18 -0.22 -0.04 2.34 2.25 1pjzA8 GLU 140 HG3 0.05 0.05 -0.03 -0.04 2.34 2.37 1pjzA8 TYR 141 H 0.23 -0.08 0.22 -0.55 8.29 8.11 1pjzA8 TYR 141 HA -0.05 0.10 0.38 -0.75 4.56 4.23 1pjzA8 TYR 141 HB2 -0.07 -0.32 0.36 -0.04 3.06 2.99 1pjzA8 TYR 141 HB3 -0.06 0.12 0.20 -0.04 2.98 3.20 1pjzA8 TYR 141 HD2 -0.05 0.02 0.13 -0.04 7.15 7.21 1pjzA8 TYR 141 HE2 -0.04 0.06 0.02 -0.04 6.85 6.85 1pjzA8 ASP 142 H 0.11 -0.13 -0.06 -0.55 8.40 7.77 1pjzA8 ASP 142 HA 0.03 -0.07 0.31 -0.75 4.63 4.15 1pjzA8 ASP 142 HB2 -0.02 0.13 -0.13 -0.04 2.71 2.66 1pjzA8 ASP 142 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 1pjzA8 GLN 143 H -0.02 -0.26 0.22 -0.55 8.47 7.87 1pjzA8 GLN 143 HA -0.05 0.09 0.41 -0.75 4.36 4.06 1pjzA8 GLN 143 HB2 -0.09 -0.09 0.14 -0.04 2.15 2.07 1pjzA8 GLN 143 HB3 -0.08 0.46 0.49 -0.04 2.02 2.84 1pjzA8 GLN 143 HG2 -0.06 -0.21 -0.22 -0.04 2.40 1.86 1pjzA8 GLN 143 HG3 -0.08 -0.11 -0.12 -0.04 2.39 2.04 1pjzA8 GLN 143 HE21 -0.13 -0.11 -0.03 -0.04 6.97 6.66 1pjzA8 GLN 143 HE22 -0.16 -0.11 -0.01 -0.04 7.69 7.36 1pjzA8 ALA 144 H -0.03 0.07 0.11 -0.55 8.40 8.00 1pjzA8 ALA 144 HA -0.03 0.28 0.92 -0.75 4.34 4.75 1pjzA8 ALA 144 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1pjzA8 LEU 145 H -0.02 0.03 -0.19 -0.55 8.37 7.64 1pjzA8 LEU 145 HA -0.02 0.12 0.33 -0.75 4.35 4.03 1pjzA8 LEU 145 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1pjzA8 LEU 145 HB3 -0.01 0.27 -0.11 -0.04 1.64 1.75 1pjzA8 LEU 145 HG 0.00 0.14 -0.09 -0.04 1.64 1.65 1pjzA8 LEU 145 HD13 0.00 -0.09 -0.12 -0.04 0.93 0.68 1pjzA8 LEU 145 HD23 -0.01 -0.01 -0.70 -0.04 0.89 0.12 1pjzA8 LEU 146 H -0.02 -0.20 0.02 -0.55 8.37 7.63 1pjzA8 LEU 146 HA -0.02 0.16 0.64 -0.75 4.35 4.38 1pjzA8 LEU 146 HB2 -0.02 -0.19 0.01 -0.04 1.64 1.41 1pjzA8 LEU 146 HB3 -0.03 0.22 -0.16 -0.04 1.64 1.64 1pjzA8 LEU 146 HG -0.02 -0.01 -0.04 -0.04 1.64 1.52 1pjzA8 LEU 146 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.70 1pjzA8 LEU 146 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 1pjzA8 GLU 147 H -0.03 0.08 0.11 -0.55 8.60 8.23 1pjzA8 GLU 147 HA -0.02 0.01 0.34 -0.75 4.29 3.86 1pjzA8 GLU 147 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 1pjzA8 GLU 147 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 1pjzA8 GLU 147 HG2 -0.02 0.08 0.08 -0.04 2.34 2.43 1pjzA8 GLU 147 HG3 -0.03 -0.05 0.11 -0.04 2.34 2.34 1pjzA8 GLY 148 H -0.03 0.07 0.17 -0.55 8.43 8.10 1pjzA8 GLY 148 HA2 -0.03 0.02 0.41 -0.51 4.01 3.91 1pjzA8 GLY 148 HA3 -0.03 0.03 0.42 -0.51 4.01 3.92 1pjzA8 PRO 149 HA -0.06 0.08 0.63 -0.51 4.44 4.57 1pjzA8 PRO 149 HB2 -0.13 0.04 0.07 -0.04 2.28 2.22 1pjzA8 PRO 149 HB3 -0.08 0.13 0.20 -0.04 2.02 2.23 1pjzA8 PRO 149 HG2 -0.06 0.03 0.16 -0.04 2.03 2.11 1pjzA8 PRO 149 HG3 -0.06 0.01 0.14 -0.04 2.03 2.09 1pjzA8 PRO 149 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1pjzA8 PRO 149 HD3 -0.03 0.04 0.23 -0.04 3.65 3.84 1pjzA8 PRO 150 HA -0.03 0.12 0.37 -0.51 4.44 4.39 1pjzA8 PRO 150 HB2 -0.02 0.03 0.06 -0.04 2.28 2.30 1pjzA8 PRO 150 HB3 -0.04 -0.12 0.01 -0.04 2.02 1.83 1pjzA8 PRO 150 HG2 -0.03 0.37 -0.06 -0.04 2.03 2.26 1pjzA8 PRO 150 HG3 -0.04 -0.17 -0.12 -0.04 2.03 1.66 1pjzA8 PRO 150 HD2 -0.06 0.25 0.29 -0.04 3.68 4.12 1pjzA8 PRO 150 HD3 -0.05 0.30 0.17 -0.04 3.65 4.03 1pjzA8 PHE 151 H 0.09 0.81 0.44 -0.55 8.34 9.12 1pjzA8 PHE 151 HA -0.09 0.14 0.53 -0.75 4.62 4.45 1pjzA8 PHE 151 HB2 -0.16 0.45 0.24 -0.04 3.15 3.64 1pjzA8 PHE 151 HB3 -0.21 -0.20 0.04 -0.04 3.06 2.64 1pjzA8 PHE 151 HD2 -0.12 0.14 0.05 -0.04 7.28 7.31 1pjzA8 PHE 151 HE2 -0.07 -0.04 0.02 -0.04 7.38 7.25 1pjzA8 PHE 151 HZ -0.05 -0.05 0.03 -0.04 7.32 7.21 1pjzA8 SER 152 H 0.02 0.07 -0.60 -0.55 8.46 7.40 1pjzA8 SER 152 HA 0.06 0.18 0.29 -0.75 4.49 4.27 1pjzA8 SER 152 HB2 0.13 -0.17 0.02 -0.04 3.95 3.89 1pjzA8 SER 152 HB3 0.03 0.12 -0.05 -0.04 3.93 3.99 1pjzA8 VAL 153 H -0.01 -0.07 -0.27 -0.55 8.24 7.34 1pjzA8 VAL 153 HA -0.24 0.14 0.23 -0.75 4.13 3.51 1pjzA8 VAL 153 HB -0.23 -0.01 -0.04 -0.04 2.12 1.80 1pjzA8 VAL 153 HG13 0.15 -0.04 -0.09 -0.04 0.97 0.94 1pjzA8 VAL 153 HG23 -0.49 0.01 -0.14 -0.04 0.95 0.29 1pjzA8 PRO 154 HA 0.02 0.13 0.57 -0.51 4.44 4.65 1pjzA8 PRO 154 HB2 0.02 -0.18 0.03 -0.04 2.28 2.11 1pjzA8 PRO 154 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 1pjzA8 PRO 154 HG2 0.11 -0.08 0.09 -0.04 2.03 2.10 1pjzA8 PRO 154 HG3 0.02 0.14 0.08 -0.04 2.03 2.23 1pjzA8 PRO 154 HD2 -0.24 -0.01 0.17 -0.04 3.68 3.56 1pjzA8 PRO 154 HD3 -0.10 0.34 0.10 -0.04 3.65 3.95 1pjzA8 GLN 155 H -0.21 0.21 0.14 -0.55 8.47 8.07 1pjzA8 GLN 155 HA -0.99 0.09 0.26 -0.75 4.36 2.97 1pjzA8 GLN 155 HB2 -0.36 0.07 0.08 -0.04 2.15 1.90 1pjzA8 GLN 155 HB3 -0.18 0.00 0.05 -0.04 2.02 1.85 1pjzA8 GLN 155 HG2 -0.43 -0.04 -0.21 -0.04 2.40 1.69 1pjzA8 GLN 155 HG3 -0.17 0.06 -0.42 -0.04 2.39 1.82 1pjzA8 GLN 155 HE21 -0.20 0.06 -0.60 -0.04 6.97 6.20 1pjzA8 GLN 155 HE22 -0.24 0.11 -0.06 -0.04 7.69 7.46 1pjzA8 THR 156 H -0.07 0.11 -0.16 -0.55 8.28 7.60 1pjzA8 THR 156 HA 0.01 0.12 0.30 -0.75 4.39 4.06 1pjzA8 THR 156 HB -0.00 0.01 0.06 -0.04 4.32 4.34 1pjzA8 THR 156 HG23 0.05 -0.04 -0.09 -0.04 1.22 1.10 1pjzA8 TRP 157 H 0.15 0.13 -0.50 -0.55 7.97 7.20 1pjzA8 TRP 157 HA -0.07 0.10 0.37 -0.75 4.62 4.26 1pjzA8 TRP 157 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.17 1pjzA8 TRP 157 HB3 -0.11 0.24 0.11 -0.04 3.23 3.43 1pjzA8 TRP 157 HD1 -0.07 0.02 -0.02 -0.04 7.22 7.12 1pjzA8 TRP 157 HE1 -0.08 -0.03 -0.05 -0.04 10.20 10.00 1pjzA8 TRP 157 HE3 -0.12 0.04 -0.21 -0.04 7.59 7.26 1pjzA8 TRP 157 HZ2 -0.04 0.02 -0.09 -0.04 7.44 7.29 1pjzA8 TRP 157 HZ3 -0.05 -0.02 -0.10 -0.04 7.13 6.91 1pjzA8 TRP 157 HH2 0.02 0.07 -0.48 -0.04 7.19 6.76 1pjzA8 LEU 158 H 0.18 0.44 -0.12 -0.55 8.37 8.33 1pjzA8 LEU 158 HA -0.24 -0.08 0.38 -0.75 4.35 3.66 1pjzA8 LEU 158 HB2 -0.24 0.15 0.10 -0.04 1.64 1.61 1pjzA8 LEU 158 HB3 -0.22 -0.01 -0.06 -0.04 1.64 1.31 1pjzA8 LEU 158 HG 0.52 -0.03 -0.07 -0.04 1.64 2.01 1pjzA8 LEU 158 HD13 -0.31 0.02 -0.27 -0.04 0.93 0.32 1pjzA8 LEU 158 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1pjzA8 HIS 159 H -0.04 0.63 -0.24 -0.55 8.41 8.22 1pjzA8 HIS 159 HA -0.13 -0.00 0.38 -0.75 4.63 4.12 1pjzA8 HIS 159 HB2 -0.12 -0.02 -0.01 -0.04 3.26 3.07 1pjzA8 HIS 159 HB3 -0.10 0.05 0.01 -0.04 3.20 3.11 1pjzA8 HIS 159 HD2 -0.05 -0.08 0.05 -0.04 6.97 6.85 1pjzA8 HIS 159 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1pjzA8 ARG 160 H -0.21 0.18 -0.62 -0.55 8.46 7.25 1pjzA8 ARG 160 HA -0.25 0.08 0.59 -0.75 4.34 4.00 1pjzA8 ARG 160 HB2 -0.16 -0.08 0.08 -0.04 1.90 1.69 1pjzA8 ARG 160 HB3 -0.15 0.12 0.18 -0.04 1.80 1.91 1pjzA8 ARG 160 HG2 -0.71 -0.11 0.17 -0.04 1.67 0.98 1pjzA8 ARG 160 HG3 -0.56 0.10 -0.62 -0.04 1.67 0.55 1pjzA8 ARG 160 HD2 -0.24 -0.08 -0.07 -0.04 3.22 2.79 1pjzA8 ARG 160 HD3 -0.18 0.02 -0.08 -0.04 3.22 2.94 1pjzA8 VAL 161 H -0.56 0.36 -0.05 -0.55 8.24 7.44 1pjzA8 VAL 161 HA -0.30 0.24 0.93 -0.75 4.13 4.24 1pjzA8 VAL 161 HB -0.60 -0.01 -0.01 -0.04 2.12 1.46 1pjzA8 VAL 161 HG13 -2.30 -0.05 -0.01 -0.04 0.97 -1.43 1pjzA8 VAL 161 HG23 -0.36 -0.04 -0.14 -0.04 0.95 0.37 1pjzA8 MET 162 H -0.47 -0.03 0.22 -0.55 8.47 7.65 1pjzA8 MET 162 HA 0.28 -0.06 0.25 -0.75 4.52 4.23 1pjzA8 MET 162 HB2 -0.26 -0.09 0.27 -0.04 2.15 2.02 1pjzA8 MET 162 HB3 -0.37 -0.01 -0.11 -0.04 2.03 1.50 1pjzA8 MET 162 HG2 0.16 0.02 0.06 -0.04 2.63 2.82 1pjzA8 MET 162 HG3 -0.18 -0.08 0.06 -0.04 2.56 2.32 1pjzA8 MET 162 HE3 -0.75 -0.02 -0.02 -0.04 2.10 1.27 1pjzA8 SER 163 H -0.11 0.15 -0.82 -0.55 8.46 7.13 1pjzA8 SER 163 HA 0.13 -0.16 0.26 -0.75 4.49 3.97 1pjzA8 SER 163 HB2 -0.19 -0.08 0.13 -0.04 3.95 3.77 1pjzA8 SER 163 HB3 -0.19 0.10 -0.18 -0.04 3.93 3.62 1pjzA8 GLY 164 H 0.22 -0.12 0.13 -0.55 8.43 8.12 1pjzA8 GLY 164 HA2 0.01 0.09 0.50 -0.51 4.01 4.10 1pjzA8 GLY 164 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 1pjzA8 ASN 165 H 0.22 0.03 0.17 -0.55 8.53 8.40 1pjzA8 ASN 165 HA 0.04 0.24 0.80 -0.75 4.76 5.09 1pjzA8 ASN 165 HB2 -0.22 -0.02 0.03 -0.04 2.88 2.62 1pjzA8 ASN 165 HB3 -0.06 -0.06 -0.01 -0.04 2.79 2.62 1pjzA8 ASN 165 HD21 -0.16 -0.06 -0.18 -0.04 7.03 6.58 1pjzA8 ASN 165 HD22 -0.09 0.00 -0.06 -0.04 7.74 7.55 1pjzA8 TRP 166 H 0.25 0.16 0.13 -0.55 7.97 7.96 1pjzA8 TRP 166 HA 0.08 0.30 -0.01 -0.75 4.62 4.24 1pjzA8 TRP 166 HB2 0.16 -0.08 -0.23 -0.04 3.23 3.04 1pjzA8 TRP 166 HB3 0.19 0.05 -0.08 -0.04 3.23 3.35 1pjzA8 TRP 166 HD1 0.03 -0.21 0.13 -0.04 7.22 7.13 1pjzA8 TRP 166 HE1 -0.01 0.42 0.20 -0.04 10.20 10.77 1pjzA8 TRP 166 HE3 0.40 -0.01 -0.10 -0.04 7.59 7.84 1pjzA8 TRP 166 HZ2 0.04 -0.10 -0.08 -0.04 7.44 7.26 1pjzA8 TRP 166 HZ3 0.14 -0.04 -0.09 -0.04 7.13 7.10 1pjzA8 TRP 166 HH2 0.04 -0.07 0.17 -0.04 7.19 7.29 1pjzA8 GLU 167 H 0.17 0.73 0.29 -0.55 8.60 9.24 1pjzA8 GLU 167 HA 0.11 0.04 0.37 -0.75 4.29 4.07 1pjzA8 GLU 167 HB2 0.06 0.04 0.28 -0.04 2.09 2.42 1pjzA8 GLU 167 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 1pjzA8 GLU 167 HG2 0.11 -0.04 -0.05 -0.04 2.34 2.32 1pjzA8 GLU 167 HG3 0.06 0.07 0.07 -0.04 2.34 2.50 1pjzA8 VAL 168 H -0.02 0.21 0.21 -0.55 8.24 8.08 1pjzA8 VAL 168 HA -0.13 0.02 0.26 -0.75 4.13 3.53 1pjzA8 VAL 168 HB -0.22 -0.07 -0.16 -0.04 2.12 1.63 1pjzA8 VAL 168 HG13 -0.39 0.05 -0.13 -0.04 0.97 0.46 1pjzA8 VAL 168 HG23 -0.16 -0.03 -0.24 -0.04 0.95 0.47 1pjzA8 THR 169 H -0.11 0.18 -0.11 -0.55 8.28 7.69 1pjzA8 THR 169 HA -0.12 0.11 0.87 -0.75 4.39 4.50 1pjzA8 THR 169 HB -0.10 0.38 0.13 -0.04 4.32 4.70 1pjzA8 THR 169 HG23 -0.01 -0.06 -0.13 -0.04 1.22 0.99 1pjzA8 LYS 170 H -0.04 0.15 0.14 -0.55 8.42 8.11 1pjzA8 LYS 170 HA 0.19 0.06 0.60 -0.75 4.32 4.41 1pjzA8 LYS 170 HB2 0.05 -0.00 0.10 -0.04 1.87 1.98 1pjzA8 LYS 170 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1pjzA8 LYS 170 HG2 0.03 0.01 0.13 -0.04 1.46 1.58 1pjzA8 LYS 170 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1pjzA8 LYS 170 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1pjzA8 LYS 170 HD3 -0.04 -0.04 0.05 -0.04 1.68 1.61 1pjzA8 LYS 170 HE2 -0.05 0.02 0.08 -0.04 2.99 2.99 1pjzA8 LYS 170 HE3 -0.00 0.00 0.07 -0.04 2.99 3.02 1pjzA8 VAL 171 H 0.15 0.55 0.48 -0.55 8.24 8.86 1pjzA8 VAL 171 HA 0.11 0.10 0.48 -0.75 4.13 4.07 1pjzA8 VAL 171 HB 0.22 0.15 0.12 -0.04 2.12 2.57 1pjzA8 VAL 171 HG13 -0.17 0.10 -0.56 -0.04 0.97 0.30 1pjzA8 VAL 171 HG23 0.12 -0.05 -0.10 -0.04 0.95 0.88 1pjzA8 GLY 172 H 0.09 0.17 0.22 -0.55 8.43 8.36 1pjzA8 GLY 172 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 1pjzA8 GLY 172 HA3 -0.03 0.04 1.02 -0.51 4.01 4.54 1pjzA8 GLY 173 H -0.07 0.70 0.48 -0.55 8.43 8.99 1pjzA8 GLY 173 HA2 0.00 0.06 0.43 -0.51 4.01 3.98 1pjzA8 GLY 173 HA3 -0.03 0.09 0.46 -0.51 4.01 4.02 1pjzA8 GLN 174 H -0.06 0.21 0.18 -0.55 8.47 8.25 1pjzA8 GLN 174 HA -0.19 -0.09 1.02 -0.75 4.36 4.34 1pjzA8 GLN 174 HB2 -0.10 -0.06 0.14 -0.04 2.15 2.09 1pjzA8 GLN 174 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 1pjzA8 GLN 174 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.30 1pjzA8 GLN 174 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.38 1pjzA8 GLN 174 HE21 0.01 0.04 0.01 -0.04 6.97 6.98 1pjzA8 GLN 174 HE22 0.03 0.05 0.02 -0.04 7.69 7.74 1pjzA8 ASP 175 H -0.23 0.06 -0.07 -0.55 8.40 7.61 1pjzA8 ASP 175 HA -0.22 -0.04 0.21 -0.75 4.63 3.82 1pjzA8 ASP 175 HB2 -0.09 0.13 -0.36 -0.04 2.71 2.36 1pjzA8 ASP 175 HB3 -0.08 0.04 0.24 -0.04 2.70 2.86 1pjzA8 THR 176 H -0.18 0.03 -0.59 -0.55 8.28 6.99 1pjzA8 THR 176 HA -0.21 0.19 0.91 -0.75 4.39 4.53 1pjzA8 THR 176 HB -0.15 0.20 -0.18 -0.04 4.32 4.15 1pjzA8 THR 176 HG23 -0.17 -0.07 0.12 -0.04 1.22 1.05 1pjzA8 LEU 177 H -0.13 0.27 -0.09 -0.55 8.37 7.86 1pjzA8 LEU 177 HA -0.12 0.14 0.51 -0.75 4.35 4.13 1pjzA8 LEU 177 HB2 -0.08 -0.05 0.01 -0.04 1.64 1.48 1pjzA8 LEU 177 HB3 -0.10 -0.07 0.04 -0.04 1.64 1.47 1pjzA8 LEU 177 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 1pjzA8 LEU 177 HD13 -0.01 0.01 -0.28 -0.04 0.93 0.60 1pjzA8 LEU 177 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 1pjzA8 HIS 178 H -0.04 0.13 -0.01 -0.55 8.41 7.95 1pjzA8 HIS 178 HA -0.03 0.13 0.35 -0.75 4.63 4.33 1pjzA8 HIS 178 HB2 -0.02 0.08 0.05 -0.04 3.26 3.32 1pjzA8 HIS 178 HB3 -0.03 0.02 0.10 -0.04 3.20 3.24 1pjzA8 HIS 178 HD2 -0.03 0.06 0.03 -0.04 6.97 6.99 1pjzA8 HIS 178 HE1 -0.01 -0.06 -0.08 -0.04 7.75 7.54 1pjzA8 SER 179 H -0.58 0.03 -0.77 -0.55 8.46 6.59 1pjzA8 SER 179 HA -0.13 -0.12 0.26 -0.75 4.49 3.74 1pjzA8 SER 179 HB2 -0.32 0.10 0.06 -0.04 3.95 3.75 1pjzA8 SER 179 HB3 -0.16 0.07 -0.02 -0.04 3.93 3.79 1pjzA8 SER 180 H -0.08 0.53 -0.36 -0.55 8.46 8.00 1pjzA8 SER 180 HA 0.01 0.16 1.03 -0.75 4.49 4.93 1pjzA8 SER 180 HB2 -0.05 0.06 -0.08 -0.04 3.95 3.84 1pjzA8 SER 180 HB3 -0.04 -0.03 -0.00 -0.04 3.93 3.81 1pjzA8 ALA 181 H 0.01 0.11 0.26 -0.55 8.40 8.23 1pjzA8 ALA 181 HA 0.01 0.24 0.80 -0.75 4.34 4.63 1pjzA8 ALA 181 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1pjzA8 ARG 182 H -0.01 0.08 0.12 -0.55 8.46 8.10 1pjzA8 ARG 182 HA -0.02 0.15 0.35 -0.75 4.34 4.06 1pjzA8 ARG 182 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.91 1pjzA8 ARG 182 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 1pjzA8 ARG 182 HG2 -0.02 0.02 0.12 -0.04 1.67 1.75 1pjzA8 ARG 182 HG3 -0.03 0.09 0.09 -0.04 1.67 1.78 1pjzA8 ARG 182 HD2 -0.03 0.08 0.07 -0.04 3.22 3.30 1pjzA8 ARG 182 HD3 -0.03 -0.11 0.16 -0.04 3.22 3.20 1pjzA8 GLY 183 H -0.02 0.12 -0.92 -0.55 8.43 7.05 1pjzA8 GLY 183 HA2 -0.03 0.05 0.39 -0.51 4.01 3.91 1pjzA8 GLY 183 HA3 -0.03 0.11 0.21 -0.51 4.01 3.79 1pjzA8 LEU 184 H -0.01 0.31 0.04 -0.55 8.37 8.17 1pjzA8 LEU 184 HA -0.01 0.04 0.51 -0.75 4.35 4.13 1pjzA8 LEU 184 HB2 -0.00 0.07 0.08 -0.04 1.64 1.74 1pjzA8 LEU 184 HB3 -0.01 0.06 0.11 -0.04 1.64 1.76 1pjzA8 LEU 184 HG 0.00 0.06 0.03 -0.04 1.64 1.70 1pjzA8 LEU 184 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.72 1pjzA8 LEU 184 HD23 0.01 -0.01 0.10 -0.04 0.89 0.95 1pjzA8 LYS 185 H -0.02 0.18 -0.55 -0.55 8.42 7.48 1pjzA8 LYS 185 HA -0.02 0.14 0.54 -0.75 4.32 4.23 1pjzA8 LYS 185 HB2 -0.02 -0.05 -0.11 -0.04 1.87 1.65 1pjzA8 LYS 185 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.74 1pjzA8 LYS 185 HG2 -0.02 0.07 0.04 -0.04 1.46 1.50 1pjzA8 LYS 185 HG3 -0.02 -0.05 -0.06 -0.04 1.46 1.28 1pjzA8 LYS 185 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 1pjzA8 LYS 185 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.61 1pjzA8 LYS 185 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.86 1pjzA8 LYS 185 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 1pjzA8 ALA 186 H -0.02 0.33 -0.07 -0.55 8.40 8.09 1pjzA8 ALA 186 HA -0.02 0.16 0.80 -0.75 4.34 4.52 1pjzA8 ALA 186 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1pjzA8 GLY 187 H -0.02 0.67 0.16 -0.55 8.43 8.69 1pjzA8 GLY 187 HA2 -0.01 -0.07 0.29 -0.51 4.01 3.71 1pjzA8 GLY 187 HA3 -0.01 0.21 0.71 -0.51 4.01 4.41 1pjzA8 LEU 188 H -0.02 0.18 0.15 -0.55 8.37 8.13 1pjzA8 LEU 188 HA -0.01 0.25 0.64 -0.75 4.35 4.48 1pjzA8 LEU 188 HB2 -0.04 -0.13 0.08 -0.04 1.64 1.51 1pjzA8 LEU 188 HB3 -0.03 -0.00 -0.17 -0.04 1.64 1.39 1pjzA8 LEU 188 HG -0.03 -0.07 -0.07 -0.04 1.64 1.44 1pjzA8 LEU 188 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1pjzA8 LEU 188 HD23 -0.02 0.08 -0.05 -0.04 0.89 0.85 1pjzA8 GLU 189 H -0.03 0.00 -0.00 -0.55 8.60 8.03 1pjzA8 GLU 189 HA -0.02 -0.01 0.27 -0.75 4.29 3.78 1pjzA8 GLU 189 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.09 1pjzA8 GLU 189 HB3 -0.02 0.03 -0.52 -0.04 1.99 1.45 1pjzA8 GLU 189 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1pjzA8 GLU 189 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.19 1pjzA8 ARG 190 H -0.06 -0.09 -0.79 -0.55 8.46 6.96 1pjzA8 ARG 190 HA -0.12 -0.12 0.28 -0.75 4.34 3.63 1pjzA8 ARG 190 HB2 -0.07 0.16 -0.41 -0.04 1.90 1.54 1pjzA8 ARG 190 HB3 -0.15 -0.04 -0.04 -0.04 1.80 1.52 1pjzA8 ARG 190 HG2 -0.11 -0.15 0.12 -0.04 1.67 1.49 1pjzA8 ARG 190 HG3 -0.06 0.25 0.28 -0.04 1.67 2.10 1pjzA8 ARG 190 HD2 -0.05 0.06 0.05 -0.04 3.22 3.24 1pjzA8 ARG 190 HD3 -0.09 -0.04 0.01 -0.04 3.22 3.06 1pjzA8 MET 191 H -0.21 0.18 0.07 -0.55 8.47 7.96 1pjzA8 MET 191 HA -0.72 0.18 0.52 -0.75 4.52 3.75 1pjzA8 MET 191 HB2 0.01 -0.14 0.12 -0.04 2.15 2.09 1pjzA8 MET 191 HB3 -0.05 0.25 -0.17 -0.04 2.03 2.02 1pjzA8 MET 191 HG2 -0.06 -0.01 -0.15 -0.04 2.63 2.37 1pjzA8 MET 191 HG3 -0.12 -0.12 -0.11 -0.04 2.56 2.16 1pjzA8 MET 191 HE3 -0.10 0.00 -0.15 -0.04 2.10 1.81 1pjzA8 ASP 192 H -0.19 0.16 0.25 -0.55 8.40 8.07 1pjzA8 ASP 192 HA -0.21 -0.18 0.77 -0.75 4.63 4.26 1pjzA8 ASP 192 HB2 0.02 -0.12 0.22 -0.04 2.71 2.79 1pjzA8 ASP 192 HB3 -0.23 0.16 0.03 -0.04 2.70 2.61 1pjzA8 GLU 193 H -0.22 0.51 0.48 -0.55 8.60 8.82 1pjzA8 GLU 193 HA -0.16 0.09 1.18 -0.75 4.29 4.65 1pjzA8 GLU 193 HB2 -0.14 -0.05 -0.02 -0.04 2.09 1.84 1pjzA8 GLU 193 HB3 -0.17 0.07 0.26 -0.04 1.99 2.11 1pjzA8 GLU 193 HG2 -0.14 -0.14 -0.17 -0.04 2.34 1.85 1pjzA8 GLU 193 HG3 -0.15 0.40 -0.07 -0.04 2.34 2.49 1pjzA8 HIS 194 H -0.13 0.33 0.04 -0.55 8.41 8.11 1pjzA8 HIS 194 HA -0.17 0.13 1.01 -0.75 4.63 4.84 1pjzA8 HIS 194 HB2 -0.13 -0.04 -0.13 -0.04 3.26 2.92 1pjzA8 HIS 194 HB3 -0.30 0.06 -0.09 -0.04 3.20 2.83 1pjzA8 HIS 194 HD2 0.04 0.07 -0.18 -0.04 6.97 6.86 1pjzA8 HIS 194 HE1 0.03 0.01 -0.11 -0.04 7.75 7.63 1pjzA8 VAL 195 H -0.16 0.57 0.49 -0.55 8.24 8.60 1pjzA8 VAL 195 HA -0.44 0.16 1.05 -0.75 4.13 4.15 1pjzA8 VAL 195 HB -0.10 -0.10 -0.28 -0.04 2.12 1.61 1pjzA8 VAL 195 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 1pjzA8 VAL 195 HG23 -0.14 -0.02 -0.07 -0.04 0.95 0.68 1pjzA8 TYR 196 H -0.23 0.69 0.25 -0.55 8.29 8.45 1pjzA8 TYR 196 HA -0.14 0.42 0.97 -0.75 4.56 5.05 1pjzA8 TYR 196 HB2 -0.15 -0.12 0.11 -0.04 3.06 2.85 1pjzA8 TYR 196 HB3 -0.15 0.00 -0.09 -0.04 2.98 2.70 1pjzA8 TYR 196 HD2 -0.08 0.04 -0.04 -0.04 7.15 7.03 1pjzA8 TYR 196 HE2 -0.09 0.03 -0.10 -0.04 6.85 6.66 1pjzA8 VAL 197 H -0.19 0.49 0.13 -0.55 8.24 8.12 1pjzA8 VAL 197 HA -0.25 0.13 0.93 -0.75 4.13 4.18 1pjzA8 VAL 197 HB -0.97 -0.12 0.02 -0.04 2.12 1.02 1pjzA8 VAL 197 HG13 -0.47 -0.01 0.09 -0.04 0.97 0.54 1pjzA8 VAL 197 HG23 -0.37 0.04 -0.09 -0.04 0.95 0.49 1pjzA8 LEU 198 H -0.18 0.42 0.20 -0.55 8.37 8.26 1pjzA8 LEU 198 HA -0.07 0.54 0.61 -0.75 4.35 4.67 1pjzA8 LEU 198 HB2 0.05 -0.04 -0.41 -0.04 1.64 1.20 1pjzA8 LEU 198 HB3 -0.21 -0.05 -0.30 -0.04 1.64 1.04 1pjzA8 LEU 198 HG -0.19 0.01 -0.24 -0.04 1.64 1.18 1pjzA8 LEU 198 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1pjzA8 LEU 198 HD23 -0.19 -0.05 -0.12 -0.04 0.89 0.49 1pjzA8 GLU 199 H 0.07 0.31 -0.07 -0.55 8.60 8.36 1pjzA8 GLU 199 HA 0.06 0.16 1.11 -0.75 4.29 4.86 1pjzA8 GLU 199 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 1pjzA8 GLU 199 HB3 0.06 0.03 0.11 -0.04 1.99 2.14 1pjzA8 GLU 199 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 1pjzA8 GLU 199 HG3 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1pjzA8 ARG 200 H 0.31 0.27 0.20 -0.55 8.46 8.69 1pjzA8 ARG 200 HA 0.30 -0.11 0.25 -0.75 4.34 4.02 1pjzA8 ARG 200 HB2 0.45 -0.09 -0.07 -0.04 1.90 2.14 1pjzA8 ARG 200 HB3 0.45 0.19 0.09 -0.04 1.80 2.49 1pjzA8 ARG 200 HG2 0.04 -0.16 -0.54 -0.04 1.67 0.97 1pjzA8 ARG 200 HG3 0.03 0.19 -0.66 -0.04 1.67 1.20 1pjzA8 ARG 200 HD2 -0.20 -0.17 -0.17 -0.04 3.22 2.64 1pjzA8 ARG 200 HD3 -0.20 0.19 -0.40 -0.04 3.22 2.77 1pjzA8 VAL 201 H 0.11 0.46 0.10 -0.55 8.24 8.37 1pjzA8 VAL 201 HA 0.04 0.04 0.34 -0.75 4.13 3.80 1pjzA8 VAL 201 HB 0.02 -0.05 0.15 -0.04 2.12 2.21 1pjzA8 VAL 201 HG13 0.06 0.05 0.17 -0.04 0.97 1.21 1pjzA8 VAL 201 HG23 0.03 -0.07 0.23 -0.04 0.95 1.10