============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 7 1.040 8.883 -14.620 42.257 -99.200 -91.000 TRP6 7 1.020 7.370 -15.009 44.020 -99.200 -91.000 HIS 13 0.900 1.444 -24.281 43.224 -99.200 -91.000 TYR 15 0.840 7.192 -23.690 45.362 -99.200 -91.000 PHE 17 1.000 15.518 -18.375 52.153 -99.200 -91.000 PHE 18 1.000 11.179 -12.529 49.147 -99.200 -91.000 TRP 24 1.040 2.903 -16.867 59.876 -99.200 -91.000 TRP6 24 1.020 0.718 -16.038 59.519 -99.200 -91.000 HIS 28 0.900 -0.789 -13.719 55.451 -99.200 -91.000 HIS 29 0.900 1.281 -6.054 54.314 -99.200 -91.000 TYR 34 0.840 6.993 -10.002 46.191 -99.200 -91.000 HIS 49 0.900 -1.612 -28.337 49.865 -99.200 -91.000 TYR 56 0.840 11.315 -26.739 44.819 -99.200 -91.000 PHE 58 1.000 15.201 -29.215 55.287 -99.200 -91.000 TYR 60 0.840 14.148 -21.542 46.699 -99.200 -91.000 TRP 61 1.040 15.482 -22.218 54.969 -99.200 -91.000 TRP6 61 1.020 14.716 -23.513 56.782 -99.200 -91.000 TRP 72 1.040 7.965 -16.540 60.093 -99.200 -91.000 TRP6 72 1.020 7.179 -17.487 62.095 -99.200 -91.000 TYR 76 0.840 -3.854 -18.055 59.587 -99.200 -91.000 TYR 79 0.840 -8.654 -15.091 61.313 -99.200 -91.000 PHE 84 1.000 -1.649 -24.999 63.976 -99.200 -91.000 TRP 86 1.040 -1.980 -25.606 53.989 -99.200 -91.000 TRP6 86 1.020 0.238 -25.385 54.698 -99.200 -91.000 TYR 94 0.840 3.685 -33.497 53.933 -99.200 -91.000 TRP 97 1.040 1.465 -30.672 62.863 -99.200 -91.000 TRP6 97 1.020 1.893 -28.379 63.206 -99.200 -91.000 TRP 105 1.040 6.377 -23.213 75.572 -99.200 -91.000 TRP6 105 1.020 7.645 -21.224 75.461 -99.200 -91.000 TYR 111 0.840 0.838 -16.307 64.304 -99.200 -91.000 PHE 114 1.000 9.121 -26.533 55.601 -99.200 -91.000 HIS 116 0.900 18.507 -26.082 62.385 -99.200 -91.000 TRP 122 1.040 5.476 -28.799 58.495 -99.200 -91.000 TRP6 122 1.020 3.213 -29.024 57.860 -99.200 -91.000 TYR 133 0.840 9.662 -13.200 53.871 -99.200 -91.000 PHE 139 1.000 1.136 -19.371 38.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmzA1 ASN 1 HA -0.01 -0.04 0.16 -0.75 4.76 4.11 1wmzA1 ASN 1 HB2 0.01 -0.08 0.07 -0.04 2.88 2.84 1wmzA1 ASN 1 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 1wmzA1 ASN 1 HD21 0.04 0.06 0.05 -0.04 7.03 7.14 1wmzA1 ASN 1 HD22 0.03 -0.00 0.06 -0.04 7.74 7.78 1wmzA1 GLN 2 H -0.03 0.09 -0.01 -0.55 8.47 7.97 1wmzA1 GLN 2 HA -0.04 0.26 0.79 -0.75 4.36 4.62 1wmzA1 GLN 2 HB2 -0.14 -0.02 0.04 -0.04 2.15 1.99 1wmzA1 GLN 2 HB3 -0.12 0.01 0.12 -0.04 2.02 1.98 1wmzA1 GLN 2 HG2 -0.09 -0.01 -0.05 -0.04 2.40 2.21 1wmzA1 GLN 2 HG3 -0.05 0.11 -0.24 -0.04 2.39 2.17 1wmzA1 GLN 2 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.82 1wmzA1 GLN 2 HE22 -0.04 0.05 -0.13 -0.04 7.69 7.53 1wmzA1 CYS 3 H 0.02 0.09 -0.33 -0.55 8.50 7.73 1wmzA1 CYS 3 HA 0.03 0.11 0.56 -0.75 4.58 4.53 1wmzA1 CYS 3 HB2 0.10 0.01 -0.09 -0.04 2.97 2.95 1wmzA1 CYS 3 HB3 0.17 0.10 -0.17 -0.04 2.97 3.02 1wmzA1 PRO 4 HA 0.02 0.03 0.53 -0.51 4.44 4.50 1wmzA1 PRO 4 HB2 -0.28 0.04 -0.09 -0.04 2.28 1.91 1wmzA1 PRO 4 HB3 -0.06 0.02 0.07 -0.04 2.02 2.00 1wmzA1 PRO 4 HG2 -0.49 0.03 0.00 -0.04 2.03 1.53 1wmzA1 PRO 4 HG3 -0.13 0.05 0.03 -0.04 2.03 1.94 1wmzA1 PRO 4 HD2 -0.20 0.02 0.11 -0.04 3.68 3.58 1wmzA1 PRO 4 HD3 -0.05 0.23 0.15 -0.04 3.65 3.94 1wmzA1 THR 5 H 0.10 0.07 0.12 -0.55 8.28 8.02 1wmzA1 THR 5 HA 0.11 0.05 0.49 -0.75 4.39 4.28 1wmzA1 THR 5 HB 0.11 -0.01 0.12 -0.04 4.32 4.49 1wmzA1 THR 5 HG23 0.07 0.00 -0.07 -0.04 1.22 1.18 1wmzA1 ASP 6 H 0.10 0.14 0.17 -0.55 8.40 8.26 1wmzA1 ASP 6 HA 0.02 -0.01 0.32 -0.75 4.63 4.19 1wmzA1 ASP 6 HB2 0.06 0.26 0.13 -0.04 2.71 3.12 1wmzA1 ASP 6 HB3 -0.13 -0.03 0.17 -0.04 2.70 2.66 1wmzA1 TRP 7 H 0.37 0.47 -0.41 -0.55 7.97 7.85 1wmzA1 TRP 7 HA 0.01 0.21 0.82 -0.75 4.62 4.92 1wmzA1 TRP 7 HB2 0.02 0.10 -0.10 -0.04 3.23 3.22 1wmzA1 TRP 7 HB3 0.03 -0.11 -0.11 -0.04 3.23 3.00 1wmzA1 TRP 7 HD1 -0.01 0.25 -0.51 -0.04 7.22 6.91 1wmzA1 TRP 7 HE1 -0.08 -0.00 -0.14 -0.04 10.20 9.94 1wmzA1 TRP 7 HE3 -0.02 -0.06 -0.56 -0.04 7.59 6.91 1wmzA1 TRP 7 HZ2 -0.83 0.02 -0.10 -0.04 7.44 6.49 1wmzA1 TRP 7 HZ3 -0.07 -0.10 -0.48 -0.04 7.13 6.45 1wmzA1 TRP 7 HH2 -0.16 -0.01 -0.13 -0.04 7.19 6.85 1wmzA1 GLU 8 H 0.22 0.68 0.37 -0.55 8.60 9.32 1wmzA1 GLU 8 HA 0.07 0.14 0.77 -0.75 4.29 4.51 1wmzA1 GLU 8 HB2 -0.11 -0.06 0.07 -0.04 2.09 1.95 1wmzA1 GLU 8 HB3 -0.07 0.03 0.02 -0.04 1.99 1.94 1wmzA1 GLU 8 HG2 -0.13 0.04 -0.06 -0.04 2.34 2.16 1wmzA1 GLU 8 HG3 -0.76 -0.02 -0.03 -0.04 2.34 1.49 1wmzA1 ALA 9 H 0.08 0.16 0.20 -0.55 8.40 8.29 1wmzA1 ALA 9 HA 0.16 0.24 0.80 -0.75 4.34 4.78 1wmzA1 ALA 9 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1wmzA1 GLU 10 H 0.14 0.67 0.16 -0.55 8.60 9.03 1wmzA1 GLU 10 HA -0.11 0.03 0.46 -0.75 4.29 3.91 1wmzA1 GLU 10 HB2 -0.93 0.15 -0.11 -0.04 2.09 1.16 1wmzA1 GLU 10 HB3 -0.49 -0.03 -0.05 -0.04 1.99 1.38 1wmzA1 GLU 10 HG2 -1.15 -0.05 -0.07 -0.04 2.34 1.03 1wmzA1 GLU 10 HG3 -0.28 -0.06 -0.22 -0.04 2.34 1.73 1wmzA1 GLY 11 H -0.03 0.14 0.11 -0.55 8.43 8.11 1wmzA1 GLY 11 HA2 -0.00 0.05 0.35 -0.51 4.01 3.89 1wmzA1 GLY 11 HA3 0.04 -0.01 0.44 -0.51 4.01 3.96 1wmzA1 ASP 12 H -0.02 0.08 0.19 -0.55 8.40 8.10 1wmzA1 ASP 12 HA -0.06 0.17 0.63 -0.75 4.63 4.62 1wmzA1 ASP 12 HB2 -0.24 -0.03 0.17 -0.04 2.71 2.56 1wmzA1 ASP 12 HB3 -0.14 0.05 0.24 -0.04 2.70 2.80 1wmzA1 HIS 13 H 0.10 0.38 -0.48 -0.55 8.41 7.86 1wmzA1 HIS 13 HA 0.02 0.26 0.98 -0.75 4.63 5.13 1wmzA1 HIS 13 HB2 0.01 0.00 0.02 -0.04 3.26 3.25 1wmzA1 HIS 13 HB3 -0.48 0.06 0.11 -0.04 3.20 2.86 1wmzA1 HIS 13 HD2 0.06 -0.10 -0.06 -0.04 6.97 6.83 1wmzA1 HIS 13 HE1 -0.08 -0.05 0.01 -0.04 7.75 7.58 1wmzA1 CYS 14 H -0.08 0.28 0.32 -0.55 8.50 8.47 1wmzA1 CYS 14 HA 0.23 0.34 0.86 -0.75 4.58 5.26 1wmzA1 CYS 14 HB2 -0.02 -0.08 0.05 -0.04 2.97 2.88 1wmzA1 CYS 14 HB3 0.29 0.03 -0.06 -0.04 2.97 3.18 1wmzA1 TYR 15 H 0.45 0.61 0.37 -0.55 8.29 9.18 1wmzA1 TYR 15 HA 0.33 0.32 1.08 -0.75 4.56 5.54 1wmzA1 TYR 15 HB2 0.27 -0.02 0.02 -0.04 3.06 3.28 1wmzA1 TYR 15 HB3 0.36 -0.01 0.02 -0.04 2.98 3.31 1wmzA1 TYR 15 HD2 0.15 0.08 -0.14 -0.04 7.15 7.20 1wmzA1 TYR 15 HE2 -0.00 0.07 -0.09 -0.04 6.85 6.78 1wmzA1 ARG 16 H 0.10 0.54 0.28 -0.55 8.46 8.83 1wmzA1 ARG 16 HA -0.08 0.13 0.82 -0.75 4.34 4.44 1wmzA1 ARG 16 HB2 -1.79 0.02 -0.19 -0.04 1.90 -0.10 1wmzA1 ARG 16 HB3 -1.36 -0.11 0.05 -0.04 1.80 0.34 1wmzA1 ARG 16 HG2 -1.56 -0.03 -0.24 -0.04 1.67 -0.20 1wmzA1 ARG 16 HG3 -0.79 0.16 0.15 -0.04 1.67 1.15 1wmzA1 ARG 16 HD2 -1.69 0.09 -0.21 -0.04 3.22 1.37 1wmzA1 ARG 16 HD3 -1.57 -0.10 -0.12 -0.04 3.22 1.39 1wmzA1 PHE 17 H -0.06 0.19 0.15 -0.55 8.34 8.07 1wmzA1 PHE 17 HA -0.38 0.14 0.87 -0.75 4.62 4.50 1wmzA1 PHE 17 HB2 -0.93 -0.02 0.03 -0.04 3.15 2.19 1wmzA1 PHE 17 HB3 -0.61 0.02 0.12 -0.04 3.06 2.55 1wmzA1 PHE 17 HD2 -0.31 0.05 -0.01 -0.04 7.28 6.97 1wmzA1 PHE 17 HE2 -0.19 -0.04 -0.08 -0.04 7.38 7.03 1wmzA1 PHE 17 HZ 0.15 -0.04 -0.07 -0.04 7.32 7.31 1wmzA1 PHE 18 H -0.73 0.71 0.37 -0.55 8.34 8.14 1wmzA1 PHE 18 HA -0.68 0.17 0.91 -0.75 4.62 4.26 1wmzA1 PHE 18 HB2 -1.90 -0.03 0.13 -0.04 3.15 1.31 1wmzA1 PHE 18 HB3 -0.78 -0.02 -0.00 -0.04 3.06 2.22 1wmzA1 PHE 18 HD2 -0.42 -0.02 -0.10 -0.04 7.28 6.69 1wmzA1 PHE 18 HE2 -0.32 -0.01 -0.10 -0.04 7.38 6.90 1wmzA1 PHE 18 HZ -0.55 0.03 -0.11 -0.04 7.32 6.65 1wmzA1 ASN 19 H -0.54 0.23 0.03 -0.55 8.53 7.70 1wmzA1 ASN 19 HA -0.44 0.08 0.58 -0.75 4.76 4.23 1wmzA1 ASN 19 HB2 -0.36 0.04 0.04 -0.04 2.88 2.56 1wmzA1 ASN 19 HB3 -0.14 0.02 0.20 -0.04 2.79 2.83 1wmzA1 ASN 19 HD21 0.13 -0.03 -0.01 -0.04 7.03 7.08 1wmzA1 ASN 19 HD22 0.08 0.05 -0.01 -0.04 7.74 7.82 1wmzA1 THR 20 H -0.12 0.49 0.00 -0.55 8.28 8.10 1wmzA1 THR 20 HA 0.02 0.14 0.78 -0.75 4.39 4.58 1wmzA1 THR 20 HB 0.22 -0.02 -0.04 -0.04 4.32 4.43 1wmzA1 THR 20 HG23 0.08 0.04 -0.17 -0.04 1.22 1.13 1wmzA1 LEU 21 H 0.06 0.13 0.06 -0.55 8.37 8.08 1wmzA1 LEU 21 HA 0.11 0.17 0.45 -0.75 4.35 4.32 1wmzA1 LEU 21 HB2 0.06 -0.01 0.13 -0.04 1.64 1.78 1wmzA1 LEU 21 HB3 0.08 -0.01 -0.07 -0.04 1.64 1.60 1wmzA1 LEU 21 HG 0.06 -0.01 -0.06 -0.04 1.64 1.58 1wmzA1 LEU 21 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 1wmzA1 LEU 21 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.67 1wmzA1 THR 22 H 0.24 0.61 0.40 -0.55 8.28 8.99 1wmzA1 THR 22 HA 0.10 0.08 0.46 -0.75 4.39 4.29 1wmzA1 THR 22 HB 0.08 0.11 -0.29 -0.04 4.32 4.18 1wmzA1 THR 22 HG23 -0.03 0.07 -0.12 -0.04 1.22 1.10 1wmzA1 THR 23 H 0.04 0.08 0.17 -0.55 8.28 8.01 1wmzA1 THR 23 HA 0.27 0.46 0.76 -0.75 4.39 5.12 1wmzA1 THR 23 HB -0.07 0.05 0.23 -0.04 4.32 4.49 1wmzA1 THR 23 HG23 0.04 0.05 0.06 -0.04 1.22 1.34 1wmzA1 TRP 24 H -0.56 0.30 0.17 -0.55 7.97 7.34 1wmzA1 TRP 24 HA -1.74 0.12 0.46 -0.75 4.62 2.70 1wmzA1 TRP 24 HB2 -2.53 0.09 0.11 -0.04 3.23 0.86 1wmzA1 TRP 24 HB3 -1.28 -0.04 0.10 -0.04 3.23 1.97 1wmzA1 TRP 24 HD1 -0.52 0.06 0.07 -0.04 7.22 6.79 1wmzA1 TRP 24 HE1 -0.02 0.42 0.20 -0.04 10.20 10.76 1wmzA1 TRP 24 HE3 -0.59 -0.03 -0.27 -0.04 7.59 6.66 1wmzA1 TRP 24 HZ2 -0.46 0.02 -0.16 -0.04 7.44 6.80 1wmzA1 TRP 24 HZ3 -0.16 0.02 -0.04 -0.04 7.13 6.91 1wmzA1 TRP 24 HH2 -1.26 0.03 -0.04 -0.04 7.19 5.88 1wmzA1 GLU 25 H -0.24 0.15 -0.10 -0.55 8.60 7.87 1wmzA1 GLU 25 HA -0.07 0.08 0.33 -0.75 4.29 3.88 1wmzA1 GLU 25 HB2 -0.11 0.00 0.14 -0.04 2.09 2.08 1wmzA1 GLU 25 HB3 -0.11 0.05 -0.04 -0.04 1.99 1.84 1wmzA1 GLU 25 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 1wmzA1 GLU 25 HG3 0.00 0.01 0.06 -0.04 2.34 2.36 1wmzA1 ASN 26 H -0.23 0.08 -0.33 -0.55 8.53 7.51 1wmzA1 ASN 26 HA -0.18 0.13 0.56 -0.75 4.76 4.51 1wmzA1 ASN 26 HB2 -0.13 -0.02 0.08 -0.04 2.88 2.76 1wmzA1 ASN 26 HB3 -0.16 0.02 0.06 -0.04 2.79 2.67 1wmzA1 ASN 26 HD21 -0.09 0.04 -0.05 -0.04 7.03 6.89 1wmzA1 ASN 26 HD22 -0.11 0.01 -0.10 -0.04 7.74 7.49 1wmzA1 ALA 27 H -0.44 0.56 -0.09 -0.55 8.40 7.89 1wmzA1 ALA 27 HA -1.11 0.06 0.49 -0.75 4.34 3.02 1wmzA1 ALA 27 HB3 -0.56 0.02 0.02 -0.04 1.41 0.85 1wmzA1 HIS 28 H -0.65 0.61 -0.19 -0.55 8.41 7.63 1wmzA1 HIS 28 HA -0.55 -0.05 0.41 -0.75 4.63 3.70 1wmzA1 HIS 28 HB2 -1.68 0.04 0.10 -0.04 3.26 1.68 1wmzA1 HIS 28 HB3 -0.66 0.11 0.16 -0.04 3.20 2.76 1wmzA1 HIS 28 HD2 -0.31 -0.17 0.11 -0.04 6.97 6.55 1wmzA1 HIS 28 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 1wmzA1 HIS 29 H -0.22 0.47 -0.10 -0.55 8.41 8.01 1wmzA1 HIS 29 HA -0.34 0.01 0.38 -0.75 4.63 3.93 1wmzA1 HIS 29 HB2 -0.22 0.02 0.15 -0.04 3.26 3.18 1wmzA1 HIS 29 HB3 -0.22 0.07 0.17 -0.04 3.20 3.17 1wmzA1 HIS 29 HD2 -0.15 0.02 -0.16 -0.04 6.97 6.64 1wmzA1 HIS 29 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.61 1wmzA1 GLU 30 H -0.22 0.51 -0.30 -0.55 8.60 8.05 1wmzA1 GLU 30 HA -0.17 0.03 0.32 -0.75 4.29 3.71 1wmzA1 GLU 30 HB2 -0.38 0.07 0.14 -0.04 2.09 1.87 1wmzA1 GLU 30 HB3 -0.13 -0.03 -0.07 -0.04 1.99 1.72 1wmzA1 GLU 30 HG2 -0.15 0.07 0.02 -0.04 2.34 2.24 1wmzA1 GLU 30 HG3 -0.21 -0.06 -0.06 -0.04 2.34 1.97 1wmzA1 CYS 31 H -0.14 0.53 -0.18 -0.55 8.50 8.16 1wmzA1 CYS 31 HA 0.28 0.02 0.19 -0.75 4.58 4.31 1wmzA1 CYS 31 HB2 -0.00 0.04 -0.01 -0.04 2.97 2.96 1wmzA1 CYS 31 HB3 0.12 -0.10 -0.38 -0.04 2.97 2.57 1wmzA1 VAL 32 H -0.17 0.52 -0.19 -0.55 8.24 7.85 1wmzA1 VAL 32 HA -0.04 0.34 0.40 -0.75 4.13 4.07 1wmzA1 VAL 32 HB -0.34 0.06 0.12 -0.04 2.12 1.93 1wmzA1 VAL 32 HG13 -0.15 -0.02 0.00 -0.04 0.97 0.76 1wmzA1 VAL 32 HG23 -0.27 0.03 0.10 -0.04 0.95 0.77 1wmzA1 SER 33 H -0.22 0.40 -0.42 -0.55 8.46 7.67 1wmzA1 SER 33 HA -0.21 -0.02 0.31 -0.75 4.49 3.81 1wmzA1 SER 33 HB2 -0.28 -0.10 0.10 -0.04 3.95 3.63 1wmzA1 SER 33 HB3 -0.39 0.10 0.14 -0.04 3.93 3.73 1wmzA1 TYR 34 H 0.16 0.39 -0.40 -0.55 8.29 7.89 1wmzA1 TYR 34 HA 0.04 0.08 0.68 -0.75 4.56 4.61 1wmzA1 TYR 34 HB2 0.20 0.07 0.01 -0.04 3.06 3.30 1wmzA1 TYR 34 HB3 0.14 -0.07 0.04 -0.04 2.98 3.05 1wmzA1 TYR 34 HD2 0.23 0.09 0.02 -0.04 7.15 7.44 1wmzA1 TYR 34 HE2 0.03 -0.05 -0.13 -0.04 6.85 6.67 1wmzA1 SER 35 H 0.01 0.51 -0.13 -0.55 8.46 8.31 1wmzA1 SER 35 HA -0.03 0.01 0.32 -0.75 4.49 4.03 1wmzA1 SER 35 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1wmzA1 SER 35 HB3 -0.04 0.01 0.17 -0.04 3.93 4.03 1wmzA1 CYS 36 H -0.04 0.67 0.28 -0.55 8.50 8.85 1wmzA1 CYS 36 HA -0.02 0.14 0.97 -0.75 4.58 4.92 1wmzA1 CYS 36 HB2 -0.02 0.22 -0.12 -0.04 2.97 3.02 1wmzA1 CYS 36 HB3 -0.03 -0.03 0.16 -0.04 2.97 3.03 1wmzA1 SER 37 H -0.02 0.26 0.13 -0.55 8.46 8.29 1wmzA1 SER 37 HA -0.01 0.08 0.39 -0.75 4.49 4.19 1wmzA1 SER 37 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 1wmzA1 SER 37 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1wmzA1 THR 38 H -0.01 0.10 -0.10 -0.55 8.28 7.72 1wmzA1 THR 38 HA -0.00 0.10 0.43 -0.75 4.39 4.17 1wmzA1 THR 38 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1wmzA1 THR 38 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 1wmzA1 LEU 39 H -0.00 0.15 -0.38 -0.55 8.37 7.59 1wmzA1 LEU 39 HA 0.00 0.23 0.86 -0.75 4.35 4.69 1wmzA1 LEU 39 HB2 0.01 -0.02 0.01 -0.04 1.64 1.61 1wmzA1 LEU 39 HB3 0.03 0.03 0.09 -0.04 1.64 1.76 1wmzA1 LEU 39 HG -0.00 -0.10 -0.25 -0.04 1.64 1.25 1wmzA1 LEU 39 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1wmzA1 LEU 39 HD23 -0.01 0.04 0.01 -0.04 0.89 0.88 1wmzA1 ASN 40 H 0.00 0.29 -0.23 -0.55 8.53 8.04 1wmzA1 ASN 40 HA -0.00 -0.03 0.32 -0.75 4.76 4.30 1wmzA1 ASN 40 HB2 0.03 0.24 0.07 -0.04 2.88 3.17 1wmzA1 ASN 40 HB3 0.01 -0.15 0.21 -0.04 2.79 2.83 1wmzA1 ASN 40 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.88 1wmzA1 ASN 40 HD22 0.01 0.08 -0.27 -0.04 7.74 7.52 1wmzA1 VAL 41 H -0.01 0.43 -0.09 -0.55 8.24 8.03 1wmzA1 VAL 41 HA -0.09 0.26 1.02 -0.75 4.13 4.55 1wmzA1 VAL 41 HB -0.06 -0.11 0.16 -0.04 2.12 2.07 1wmzA1 VAL 41 HG13 -0.30 -0.00 -0.23 -0.04 0.97 0.40 1wmzA1 VAL 41 HG23 0.16 0.00 -0.10 -0.04 0.95 0.97 1wmzA1 ARG 42 H -0.13 0.52 0.25 -0.55 8.46 8.55 1wmzA1 ARG 42 HA -0.06 0.07 0.83 -0.75 4.34 4.43 1wmzA1 ARG 42 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.90 1wmzA1 ARG 42 HB3 -0.08 -0.00 0.21 -0.04 1.80 1.88 1wmzA1 ARG 42 HG2 -0.04 -0.04 -0.51 -0.04 1.67 1.04 1wmzA1 ARG 42 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.62 1wmzA1 ARG 42 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1wmzA1 ARG 42 HD3 0.03 -0.08 -0.09 -0.04 3.22 3.03 1wmzA1 SER 43 H -0.03 0.21 0.21 -0.55 8.46 8.29 1wmzA1 SER 43 HA -0.04 0.30 0.85 -0.75 4.49 4.85 1wmzA1 SER 43 HB2 -0.04 -0.00 -0.17 -0.04 3.95 3.69 1wmzA1 SER 43 HB3 0.11 -0.00 0.06 -0.04 3.93 4.06 1wmzA1 ASP 44 H 0.07 0.45 0.24 -0.55 8.40 8.61 1wmzA1 ASP 44 HA 0.05 0.08 0.52 -0.75 4.63 4.53 1wmzA1 ASP 44 HB2 0.02 0.01 -0.57 -0.04 2.71 2.14 1wmzA1 ASP 44 HB3 0.02 0.06 -0.13 -0.04 2.70 2.61 1wmzA1 LEU 45 H 0.04 0.09 0.13 -0.55 8.37 8.08 1wmzA1 LEU 45 HA 0.05 0.24 0.70 -0.75 4.35 4.59 1wmzA1 LEU 45 HB2 -0.10 -0.09 0.07 -0.04 1.64 1.49 1wmzA1 LEU 45 HB3 0.02 -0.03 -0.19 -0.04 1.64 1.40 1wmzA1 LEU 45 HG -0.23 0.02 -0.09 -0.04 1.64 1.30 1wmzA1 LEU 45 HD13 -0.94 0.03 -0.13 -0.04 0.93 -0.15 1wmzA1 LEU 45 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 1wmzA1 VAL 46 H 0.04 0.44 0.23 -0.55 8.24 8.40 1wmzA1 VAL 46 HA -0.05 0.06 0.32 -0.75 4.13 3.71 1wmzA1 VAL 46 HB 0.10 0.08 -0.13 -0.04 2.12 2.13 1wmzA1 VAL 46 HG13 -0.10 -0.00 0.06 -0.04 0.97 0.89 1wmzA1 VAL 46 HG23 0.14 0.00 -0.14 -0.04 0.95 0.91 1wmzA1 SER 47 H -0.28 0.21 0.15 -0.55 8.46 8.00 1wmzA1 SER 47 HA -1.71 0.09 0.65 -0.75 4.49 2.77 1wmzA1 SER 47 HB2 -2.12 0.02 -0.06 -0.04 3.95 1.75 1wmzA1 SER 47 HB3 -0.66 -0.04 0.03 -0.04 3.93 3.22 1wmzA1 VAL 48 H -1.73 0.25 -0.01 -0.55 8.24 6.20 1wmzA1 VAL 48 HA -0.11 0.17 0.82 -0.75 4.13 4.25 1wmzA1 VAL 48 HB 0.64 0.02 -0.03 -0.04 2.12 2.71 1wmzA1 VAL 48 HG13 0.31 -0.02 -0.22 -0.04 0.97 1.00 1wmzA1 VAL 48 HG23 0.26 0.03 -0.32 -0.04 0.95 0.89 1wmzA1 HIS 49 H 0.01 0.11 0.12 -0.55 8.41 8.11 1wmzA1 HIS 49 HA 0.24 0.19 0.87 -0.75 4.63 5.17 1wmzA1 HIS 49 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 1wmzA1 HIS 49 HB3 0.08 0.04 0.15 -0.04 3.20 3.42 1wmzA1 HIS 49 HD2 -0.23 0.06 -0.27 -0.04 6.97 6.49 1wmzA1 HIS 49 HE1 0.22 0.25 -0.30 -0.04 7.75 7.88 1wmzA1 SER 50 H -0.22 0.19 0.09 -0.55 8.46 7.97 1wmzA1 SER 50 HA -0.21 0.20 0.53 -0.75 4.49 4.26 1wmzA1 SER 50 HB2 -0.04 0.02 0.17 -0.04 3.95 4.05 1wmzA1 SER 50 HB3 0.01 0.28 -0.20 -0.04 3.93 3.98 1wmzA1 ALA 51 H -0.19 0.26 0.16 -0.55 8.40 8.09 1wmzA1 ALA 51 HA -0.29 0.15 0.45 -0.75 4.34 3.89 1wmzA1 ALA 51 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1wmzA1 ALA 52 H -0.06 0.09 -0.11 -0.55 8.40 7.77 1wmzA1 ALA 52 HA 0.02 0.15 0.46 -0.75 4.34 4.22 1wmzA1 ALA 52 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1wmzA1 GLU 53 H -0.04 0.01 -0.29 -0.55 8.60 7.73 1wmzA1 GLU 53 HA 0.06 0.13 0.38 -0.75 4.29 4.10 1wmzA1 GLU 53 HB2 0.05 0.04 0.05 -0.04 2.09 2.18 1wmzA1 GLU 53 HB3 0.00 -0.18 0.13 -0.04 1.99 1.91 1wmzA1 GLU 53 HG2 0.11 0.03 -0.12 -0.04 2.34 2.32 1wmzA1 GLU 53 HG3 0.08 0.05 0.04 -0.04 2.34 2.48 1wmzA1 GLN 54 H -0.08 0.51 -0.13 -0.55 8.47 8.23 1wmzA1 GLN 54 HA 0.35 0.02 0.39 -0.75 4.36 4.37 1wmzA1 GLN 54 HB2 0.14 -0.07 0.01 -0.04 2.15 2.19 1wmzA1 GLN 54 HB3 -0.02 0.06 0.16 -0.04 2.02 2.17 1wmzA1 GLN 54 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.32 1wmzA1 GLN 54 HG3 -0.02 0.08 -0.27 -0.04 2.39 2.14 1wmzA1 GLN 54 HE21 -1.33 0.17 0.00 -0.04 6.97 5.77 1wmzA1 GLN 54 HE22 -0.58 0.39 0.13 -0.04 7.69 7.59 1wmzA1 ALA 55 H 0.07 0.50 -0.19 -0.55 8.40 8.23 1wmzA1 ALA 55 HA 0.16 0.06 0.37 -0.75 4.34 4.18 1wmzA1 ALA 55 HB3 0.07 0.01 0.09 -0.04 1.41 1.55 1wmzA1 TYR 56 H 0.21 0.53 -0.14 -0.55 8.29 8.34 1wmzA1 TYR 56 HA 0.03 0.04 0.41 -0.75 4.56 4.29 1wmzA1 TYR 56 HB2 -0.03 -0.00 0.07 -0.04 3.06 3.06 1wmzA1 TYR 56 HB3 -0.07 0.04 0.13 -0.04 2.98 3.04 1wmzA1 TYR 56 HD2 -0.25 -0.00 -0.14 -0.04 7.15 6.72 1wmzA1 TYR 56 HE2 -0.39 0.02 -0.11 -0.04 6.85 6.32 1wmzA1 VAL 57 H 0.26 0.57 -0.13 -0.55 8.24 8.38 1wmzA1 VAL 57 HA 0.07 0.01 0.37 -0.75 4.13 3.83 1wmzA1 VAL 57 HB 0.46 0.11 0.10 -0.04 2.12 2.75 1wmzA1 VAL 57 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1wmzA1 VAL 57 HG23 0.15 0.02 -0.02 -0.04 0.95 1.05 1wmzA1 PHE 58 H 0.50 0.62 -0.14 -0.55 8.34 8.76 1wmzA1 PHE 58 HA 0.59 0.00 0.32 -0.75 4.62 4.78 1wmzA1 PHE 58 HB2 0.24 0.09 0.02 -0.04 3.15 3.45 1wmzA1 PHE 58 HB3 0.12 0.04 0.09 -0.04 3.06 3.26 1wmzA1 PHE 58 HD2 0.30 0.02 -0.13 -0.04 7.28 7.43 1wmzA1 PHE 58 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 1wmzA1 PHE 58 HZ -0.10 0.15 -0.10 -0.04 7.32 7.24 1wmzA1 ASN 59 H 0.15 0.63 -0.16 -0.55 8.53 8.60 1wmzA1 ASN 59 HA -0.20 0.00 0.31 -0.75 4.76 4.12 1wmzA1 ASN 59 HB2 -0.03 0.11 0.15 -0.04 2.88 3.06 1wmzA1 ASN 59 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 1wmzA1 ASN 59 HD21 0.09 -0.09 -0.02 -0.04 7.03 6.97 1wmzA1 ASN 59 HD22 0.06 -0.03 -0.10 -0.04 7.74 7.64 1wmzA1 TYR 60 H -0.13 0.64 -0.20 -0.55 8.29 8.05 1wmzA1 TYR 60 HA -0.24 0.01 0.45 -0.75 4.56 4.02 1wmzA1 TYR 60 HB2 -0.66 0.00 0.07 -0.04 3.06 2.43 1wmzA1 TYR 60 HB3 -0.32 0.10 0.16 -0.04 2.98 2.87 1wmzA1 TYR 60 HD2 -0.09 0.00 -0.02 -0.04 7.15 7.00 1wmzA1 TYR 60 HE2 0.03 -0.04 -0.16 -0.04 6.85 6.64 1wmzA1 TRP 61 H -0.05 0.57 -0.15 -0.55 7.97 7.79 1wmzA1 TRP 61 HA -1.22 -0.04 0.37 -0.75 4.62 2.97 1wmzA1 TRP 61 HB2 -0.50 -0.05 0.06 -0.04 3.23 2.70 1wmzA1 TRP 61 HB3 -0.33 0.16 0.19 -0.04 3.23 3.21 1wmzA1 TRP 61 HD1 -1.42 -0.07 -0.01 -0.04 7.22 5.68 1wmzA1 TRP 61 HE1 -0.06 -0.06 -0.16 -0.04 10.20 9.88 1wmzA1 TRP 61 HE3 0.26 -0.00 -0.06 -0.04 7.59 7.75 1wmzA1 TRP 61 HZ2 0.03 -0.02 -0.50 -0.04 7.44 6.91 1wmzA1 TRP 61 HZ3 0.54 0.15 -0.26 -0.04 7.13 7.52 1wmzA1 TRP 61 HH2 0.20 0.04 -0.35 -0.04 7.19 7.05 1wmzA1 ARG 62 H -0.56 0.68 -0.03 -0.55 8.46 8.00 1wmzA1 ARG 62 HA -0.85 0.27 0.40 -0.75 4.34 3.41 1wmzA1 ARG 62 HB2 -0.72 -0.01 0.00 -0.04 1.90 1.13 1wmzA1 ARG 62 HB3 -0.62 -0.03 0.12 -0.04 1.80 1.24 1wmzA1 ARG 62 HG2 -1.59 0.15 0.05 -0.04 1.67 0.24 1wmzA1 ARG 62 HG3 -1.47 -0.07 -0.00 -0.04 1.67 0.09 1wmzA1 ARG 62 HD2 -2.44 -0.04 -0.17 -0.04 3.22 0.53 1wmzA1 ARG 62 HD3 -2.39 -0.06 -0.05 -0.04 3.22 0.67 1wmzA1 GLY 63 H -0.28 0.31 -0.55 -0.55 8.43 7.37 1wmzA1 GLY 63 HA2 -0.15 0.02 0.64 -0.51 4.01 4.01 1wmzA1 GLY 63 HA3 -0.12 0.03 0.29 -0.51 4.01 3.70 1wmzA1 ILE 64 H -0.25 0.37 -0.15 -0.55 8.25 7.66 1wmzA1 ILE 64 HA -0.04 0.12 0.83 -0.75 4.18 4.33 1wmzA1 ILE 64 HB -0.13 0.12 0.16 -0.04 1.89 2.01 1wmzA1 ILE 64 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 1wmzA1 ILE 64 HG13 -0.00 -0.02 -0.26 -0.04 1.21 0.89 1wmzA1 ILE 64 HG23 0.19 -0.04 -0.09 -0.04 0.93 0.95 1wmzA1 ILE 64 HD13 0.08 0.03 0.00 -0.04 0.88 0.95 1wmzA1 ASP 65 H -0.29 0.58 0.22 -0.55 8.40 8.35 1wmzA1 ASP 65 HA -0.01 0.04 0.76 -0.75 4.63 4.67 1wmzA1 ASP 65 HB2 0.34 -0.04 -0.03 -0.04 2.71 2.94 1wmzA1 ASP 65 HB3 -0.17 0.10 0.06 -0.04 2.70 2.64 1wmzA1 SER 66 H -0.09 0.09 0.11 -0.55 8.46 8.03 1wmzA1 SER 66 HA -0.26 0.30 0.91 -0.75 4.49 4.69 1wmzA1 SER 66 HB2 -0.13 -0.04 0.13 -0.04 3.95 3.87 1wmzA1 SER 66 HB3 -0.14 0.12 -0.11 -0.04 3.93 3.76 1wmzA1 GLN 67 H -0.08 -0.01 -0.01 -0.55 8.47 7.83 1wmzA1 GLN 67 HA -0.10 0.05 0.59 -0.75 4.36 4.14 1wmzA1 GLN 67 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.08 1wmzA1 GLN 67 HB3 -0.02 0.10 0.03 -0.04 2.02 2.09 1wmzA1 GLN 67 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 1wmzA1 GLN 67 HG3 -0.01 -0.09 0.06 -0.04 2.39 2.31 1wmzA1 GLN 67 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1wmzA1 GLN 67 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 1wmzA1 ALA 68 H -0.17 0.08 0.15 -0.55 8.40 7.92 1wmzA1 ALA 68 HA -0.94 0.06 0.57 -0.75 4.34 3.27 1wmzA1 ALA 68 HB3 -0.14 -0.01 0.09 -0.04 1.41 1.31 1wmzA1 GLY 69 H 0.08 0.16 0.23 -0.55 8.43 8.35 1wmzA1 GLY 69 HA2 0.12 -0.01 0.33 -0.51 4.01 3.94 1wmzA1 GLY 69 HA3 0.13 0.17 0.57 -0.51 4.01 4.37 1wmzA1 GLN 70 H 0.07 0.15 0.21 -0.55 8.47 8.35 1wmzA1 GLN 70 HA 0.33 0.33 0.89 -0.75 4.36 5.15 1wmzA1 GLN 70 HB2 -0.23 -0.02 0.01 -0.04 2.15 1.88 1wmzA1 GLN 70 HB3 -0.19 0.01 -0.06 -0.04 2.02 1.75 1wmzA1 GLN 70 HG2 0.02 -0.01 -0.17 -0.04 2.40 2.19 1wmzA1 GLN 70 HG3 0.16 0.03 -0.12 -0.04 2.39 2.43 1wmzA1 GLN 70 HE21 0.12 0.04 -0.08 -0.04 6.97 7.01 1wmzA1 GLN 70 HE22 0.21 0.00 -0.18 -0.04 7.69 7.68 1wmzA1 LEU 71 H -0.30 0.49 0.19 -0.55 8.37 8.21 1wmzA1 LEU 71 HA -0.57 0.15 0.76 -0.75 4.35 3.93 1wmzA1 LEU 71 HB2 -2.79 0.04 -0.20 -0.04 1.64 -1.34 1wmzA1 LEU 71 HB3 -1.05 -0.06 0.09 -0.04 1.64 0.57 1wmzA1 LEU 71 HG -0.51 0.20 -0.35 -0.04 1.64 0.94 1wmzA1 LEU 71 HD13 -0.63 -0.01 -0.34 -0.04 0.93 -0.08 1wmzA1 LEU 71 HD23 -0.74 -0.02 -0.14 -0.04 0.89 -0.04 1wmzA1 TRP 72 H -0.14 0.74 0.24 -0.55 7.97 8.26 1wmzA1 TRP 72 HA 0.09 0.10 0.56 -0.75 4.62 4.62 1wmzA1 TRP 72 HB2 0.01 -0.04 0.20 -0.04 3.23 3.35 1wmzA1 TRP 72 HB3 0.08 0.03 0.07 -0.04 3.23 3.37 1wmzA1 TRP 72 HD1 0.00 0.05 -0.19 -0.04 7.22 7.05 1wmzA1 TRP 72 HE1 0.05 0.43 -0.06 -0.04 10.20 10.58 1wmzA1 TRP 72 HE3 0.36 0.37 -0.04 -0.04 7.59 8.24 1wmzA1 TRP 72 HZ2 0.11 0.20 -0.35 -0.04 7.44 7.37 1wmzA1 TRP 72 HZ3 0.20 0.11 -0.23 -0.04 7.13 7.17 1wmzA1 TRP 72 HH2 0.17 -0.01 -0.14 -0.04 7.19 7.16 1wmzA1 ILE 73 H 0.41 0.58 0.36 -0.55 8.25 9.04 1wmzA1 ILE 73 HA 0.05 0.15 0.76 -0.75 4.18 4.39 1wmzA1 ILE 73 HB 0.08 0.10 0.08 -0.04 1.89 2.11 1wmzA1 ILE 73 HG12 -0.05 0.02 -0.42 -0.04 1.49 1.00 1wmzA1 ILE 73 HG13 0.02 -0.21 -0.24 -0.04 1.21 0.74 1wmzA1 ILE 73 HG23 -0.50 0.03 -0.18 -0.04 0.93 0.23 1wmzA1 ILE 73 HD13 -0.70 0.00 -0.16 -0.04 0.88 -0.02 1wmzA1 GLY 74 H 0.27 0.81 0.06 -0.55 8.43 9.03 1wmzA1 GLY 74 HA2 0.25 0.09 0.29 -0.51 4.01 4.13 1wmzA1 GLY 74 HA3 0.29 0.01 0.27 -0.51 4.01 4.07 1wmzA1 LEU 75 H 0.30 0.19 -0.48 -0.55 8.37 7.84 1wmzA1 LEU 75 HA -0.03 0.33 0.76 -0.75 4.35 4.66 1wmzA1 LEU 75 HB2 -1.01 -0.03 -0.06 -0.04 1.64 0.50 1wmzA1 LEU 75 HB3 -0.26 -0.10 0.04 -0.04 1.64 1.28 1wmzA1 LEU 75 HG 0.11 -0.00 -0.17 -0.04 1.64 1.53 1wmzA1 LEU 75 HD13 -1.22 0.04 -0.30 -0.04 0.93 -0.59 1wmzA1 LEU 75 HD23 -0.57 -0.01 -0.13 -0.04 0.89 0.14 1wmzA1 TYR 76 H 0.33 0.61 0.44 -0.55 8.29 9.13 1wmzA1 TYR 76 HA -0.01 0.13 0.72 -0.75 4.56 4.64 1wmzA1 TYR 76 HB2 -0.62 0.08 0.31 -0.04 3.06 2.78 1wmzA1 TYR 76 HB3 -0.48 0.05 -0.12 -0.04 2.98 2.39 1wmzA1 TYR 76 HD2 -0.06 0.08 0.07 -0.04 7.15 7.19 1wmzA1 TYR 76 HE2 0.23 0.04 -0.12 -0.04 6.85 6.96 1wmzA1 ASP 77 H -0.54 0.44 0.23 -0.55 8.40 7.99 1wmzA1 ASP 77 HA -0.58 0.35 0.76 -0.75 4.63 4.40 1wmzA1 ASP 77 HB2 -0.74 0.14 -0.10 -0.04 2.71 1.97 1wmzA1 ASP 77 HB3 -2.19 -0.04 -0.35 -0.04 2.70 0.08 1wmzA1 LYS 78 H -0.57 0.14 -0.01 -0.55 8.42 7.42 1wmzA1 LYS 78 HA -0.37 0.06 0.35 -0.75 4.32 3.61 1wmzA1 LYS 78 HB2 -0.23 -0.02 0.09 -0.04 1.87 1.66 1wmzA1 LYS 78 HB3 -0.34 -0.01 0.04 -0.04 1.79 1.44 1wmzA1 LYS 78 HG2 -0.30 0.07 -0.12 -0.04 1.46 1.06 1wmzA1 LYS 78 HG3 -0.11 -0.03 0.00 -0.04 1.46 1.28 1wmzA1 LYS 78 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1wmzA1 LYS 78 HD3 -0.82 0.03 -0.12 -0.04 1.68 0.72 1wmzA1 LYS 78 HE2 -0.22 0.03 -0.04 -0.04 2.99 2.72 1wmzA1 LYS 78 HE3 -0.16 0.02 -0.04 -0.04 2.99 2.77 1wmzA1 TYR 79 H -0.30 0.04 -0.21 -0.55 8.29 7.26 1wmzA1 TYR 79 HA -0.11 0.11 0.40 -0.75 4.56 4.22 1wmzA1 TYR 79 HB2 -0.23 -0.01 0.04 -0.04 3.06 2.81 1wmzA1 TYR 79 HB3 -0.10 0.05 -0.04 -0.04 2.98 2.85 1wmzA1 TYR 79 HD2 -0.13 0.01 -0.00 -0.04 7.15 6.98 1wmzA1 TYR 79 HE2 0.21 0.01 -0.02 -0.04 6.85 7.01 1wmzA1 ASN 80 H -0.16 0.07 -0.25 -0.55 8.53 7.64 1wmzA1 ASN 80 HA -0.08 0.16 0.71 -0.75 4.76 4.80 1wmzA1 ASN 80 HB2 -0.09 -0.02 0.10 -0.04 2.88 2.83 1wmzA1 ASN 80 HB3 -0.08 0.05 -0.01 -0.04 2.79 2.71 1wmzA1 ASN 80 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 1wmzA1 ASN 80 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.50 1wmzA1 GLU 81 H -0.13 0.15 -0.01 -0.55 8.60 8.07 1wmzA1 GLU 81 HA -0.25 0.05 0.36 -0.75 4.29 3.69 1wmzA1 GLU 81 HB2 -0.13 0.06 0.09 -0.04 2.09 2.07 1wmzA1 GLU 81 HB3 -0.10 -0.00 0.10 -0.04 1.99 1.95 1wmzA1 GLU 81 HG2 -0.09 0.01 -0.03 -0.04 2.34 2.19 1wmzA1 GLU 81 HG3 -0.10 0.01 -0.22 -0.04 2.34 1.99 1wmzA1 GLY 82 H -0.31 0.08 0.13 -0.55 8.43 7.78 1wmzA1 GLY 82 HA2 -0.08 -0.05 0.32 -0.51 4.01 3.69 1wmzA1 GLY 82 HA3 -0.08 0.14 0.54 -0.51 4.01 4.10 1wmzA1 ASP 83 H -0.22 0.65 -0.26 -0.55 8.40 8.02 1wmzA1 ASP 83 HA -0.00 0.10 0.77 -0.75 4.63 4.74 1wmzA1 ASP 83 HB2 -0.06 0.01 -0.02 -0.04 2.71 2.59 1wmzA1 ASP 83 HB3 -0.12 0.06 0.19 -0.04 2.70 2.79 1wmzA1 PHE 84 H 0.24 0.20 0.03 -0.55 8.34 8.25 1wmzA1 PHE 84 HA -0.06 0.17 0.42 -0.75 4.62 4.40 1wmzA1 PHE 84 HB2 0.20 0.03 0.06 -0.04 3.15 3.40 1wmzA1 PHE 84 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.93 1wmzA1 PHE 84 HD2 0.04 0.08 -0.25 -0.04 7.28 7.11 1wmzA1 PHE 84 HE2 -0.08 -0.00 -0.25 -0.04 7.38 7.01 1wmzA1 PHE 84 HZ -0.05 -0.01 -0.12 -0.04 7.32 7.10 1wmzA1 ILE 85 H -0.01 0.57 0.43 -0.55 8.25 8.69 1wmzA1 ILE 85 HA -0.02 0.14 0.79 -0.75 4.18 4.34 1wmzA1 ILE 85 HB 0.13 0.04 0.08 -0.04 1.89 2.10 1wmzA1 ILE 85 HG12 -0.20 0.10 0.10 -0.04 1.49 1.45 1wmzA1 ILE 85 HG13 0.10 -0.08 -0.12 -0.04 1.21 1.07 1wmzA1 ILE 85 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1wmzA1 ILE 85 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1wmzA1 TRP 86 H 0.28 0.25 0.13 -0.55 7.97 8.09 1wmzA1 TRP 86 HA 0.21 0.29 0.83 -0.75 4.62 5.19 1wmzA1 TRP 86 HB2 0.17 0.14 0.08 -0.04 3.23 3.58 1wmzA1 TRP 86 HB3 0.13 -0.12 0.01 -0.04 3.23 3.22 1wmzA1 TRP 86 HD1 0.25 0.23 -0.43 -0.04 7.22 7.23 1wmzA1 TRP 86 HE1 0.05 0.04 -0.09 -0.04 10.20 10.16 1wmzA1 TRP 86 HE3 0.04 0.05 -0.31 -0.04 7.59 7.33 1wmzA1 TRP 86 HZ2 0.14 0.27 0.03 -0.04 7.44 7.84 1wmzA1 TRP 86 HZ3 -0.20 -0.02 -0.07 -0.04 7.13 6.80 1wmzA1 TRP 86 HH2 -0.58 0.05 -0.07 -0.04 7.19 6.54 1wmzA1 THR 87 H 0.40 0.56 0.33 -0.55 8.28 9.02 1wmzA1 THR 87 HA 0.30 0.09 0.45 -0.75 4.39 4.47 1wmzA1 THR 87 HB 0.05 0.03 0.09 -0.04 4.32 4.45 1wmzA1 THR 87 HG23 -0.47 0.06 0.08 -0.04 1.22 0.85 1wmzA1 ASP 88 H 0.24 0.03 -0.25 -0.55 8.40 7.86 1wmzA1 ASP 88 HA 0.11 0.18 0.43 -0.75 4.63 4.60 1wmzA1 ASP 88 HB2 0.03 0.06 0.06 -0.04 2.71 2.82 1wmzA1 ASP 88 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 1wmzA1 GLY 89 H 0.25 0.39 -0.63 -0.55 8.43 7.90 1wmzA1 GLY 89 HA2 0.18 0.06 0.24 -0.51 4.01 3.98 1wmzA1 GLY 89 HA3 0.12 0.08 0.39 -0.51 4.01 4.10 1wmzA1 SER 90 H 0.23 -0.08 -0.39 -0.55 8.46 7.68 1wmzA1 SER 90 HA 0.12 0.12 0.39 -0.75 4.49 4.37 1wmzA1 SER 90 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 1wmzA1 SER 90 HB3 0.06 0.06 -0.06 -0.04 3.93 3.95 1wmzA1 LYS 91 H 0.16 0.11 0.13 -0.55 8.42 8.26 1wmzA1 LYS 91 HA 0.26 0.08 0.46 -0.75 4.32 4.37 1wmzA1 LYS 91 HB2 0.13 0.01 0.10 -0.04 1.87 2.08 1wmzA1 LYS 91 HB3 0.16 -0.03 0.03 -0.04 1.79 1.91 1wmzA1 LYS 91 HG2 0.18 0.14 -0.00 -0.04 1.46 1.73 1wmzA1 LYS 91 HG3 0.13 -0.01 0.05 -0.04 1.46 1.60 1wmzA1 LYS 91 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 1wmzA1 LYS 91 HD3 0.11 -0.03 -0.04 -0.04 1.68 1.69 1wmzA1 LYS 91 HE2 0.10 0.04 0.01 -0.04 2.99 3.11 1wmzA1 LYS 91 HE3 0.10 0.00 0.02 -0.04 2.99 3.07 1wmzA1 VAL 92 H 0.28 0.14 0.17 -0.55 8.24 8.28 1wmzA1 VAL 92 HA 0.66 0.02 0.49 -0.75 4.13 4.54 1wmzA1 VAL 92 HB 0.16 0.02 0.14 -0.04 2.12 2.41 1wmzA1 VAL 92 HG13 0.20 0.03 -0.17 -0.04 0.97 0.98 1wmzA1 VAL 92 HG23 -0.19 0.03 -0.01 -0.04 0.95 0.74 1wmzA1 GLY 93 H 0.49 0.13 0.09 -0.55 8.43 8.59 1wmzA1 GLY 93 HA2 0.20 0.17 0.70 -0.51 4.01 4.58 1wmzA1 GLY 93 HA3 0.28 -0.02 0.36 -0.51 4.01 4.12 1wmzA1 TYR 94 H 0.43 0.11 0.13 -0.55 8.29 8.41 1wmzA1 TYR 94 HA 0.07 0.06 0.44 -0.75 4.56 4.37 1wmzA1 TYR 94 HB2 0.15 0.06 -0.21 -0.04 3.06 3.01 1wmzA1 TYR 94 HB3 0.24 0.05 -0.06 -0.04 2.98 3.17 1wmzA1 TYR 94 HD2 0.21 0.04 -0.25 -0.04 7.15 7.11 1wmzA1 TYR 94 HE2 0.05 0.01 -0.18 -0.04 6.85 6.70 1wmzA1 THR 95 H -0.57 0.26 0.22 -0.55 8.28 7.64 1wmzA1 THR 95 HA -1.08 0.10 0.29 -0.75 4.39 2.94 1wmzA1 THR 95 HB -0.77 -0.12 0.09 -0.04 4.32 3.49 1wmzA1 THR 95 HG23 0.07 0.05 -0.16 -0.04 1.22 1.14 1wmzA1 LYS 96 H -2.94 0.13 -0.04 -0.55 8.42 5.01 1wmzA1 LYS 96 HA -0.76 0.20 0.52 -0.75 4.32 3.51 1wmzA1 LYS 96 HB2 -0.87 -0.02 -0.23 -0.04 1.87 0.71 1wmzA1 LYS 96 HB3 -1.38 0.00 0.04 -0.04 1.79 0.41 1wmzA1 LYS 96 HG2 -0.42 -0.01 -0.00 -0.04 1.46 0.98 1wmzA1 LYS 96 HG3 -0.34 0.02 0.03 -0.04 1.46 1.12 1wmzA1 LYS 96 HD2 -0.08 -0.06 -0.08 -0.04 1.69 1.42 1wmzA1 LYS 96 HD3 -0.29 0.04 -0.22 -0.04 1.68 1.18 1wmzA1 LYS 96 HE2 -0.28 0.16 -0.19 -0.04 2.99 2.64 1wmzA1 LYS 96 HE3 -0.25 -0.04 -0.10 -0.04 2.99 2.55 1wmzA1 TRP 97 H -0.46 0.12 -0.02 -0.55 7.97 7.06 1wmzA1 TRP 97 HA -0.11 -0.03 0.42 -0.75 4.62 4.15 1wmzA1 TRP 97 HB2 -0.18 -0.03 0.10 -0.04 3.23 3.08 1wmzA1 TRP 97 HB3 -0.09 0.32 -0.07 -0.04 3.23 3.34 1wmzA1 TRP 97 HD1 -0.16 0.02 0.02 -0.04 7.22 7.06 1wmzA1 TRP 97 HE1 -0.05 0.04 -0.01 -0.04 10.20 10.14 1wmzA1 TRP 97 HE3 0.06 0.23 -0.32 -0.04 7.59 7.52 1wmzA1 TRP 97 HZ2 -0.81 0.01 -0.10 -0.04 7.44 6.50 1wmzA1 TRP 97 HZ3 -0.06 -0.12 -0.52 -0.04 7.13 6.38 1wmzA1 TRP 97 HH2 -1.14 -0.03 -0.22 -0.04 7.19 5.76 1wmzA1 ALA 98 H 0.26 0.63 0.28 -0.55 8.40 9.02 1wmzA1 ALA 98 HA -0.00 0.03 0.59 -0.75 4.34 4.20 1wmzA1 ALA 98 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 1wmzA1 GLY 99 H -0.01 0.08 0.13 -0.55 8.43 8.08 1wmzA1 GLY 99 HA2 -0.01 0.05 0.48 -0.51 4.01 4.02 1wmzA1 GLY 99 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1wmzA1 GLY 100 H -0.03 0.16 0.18 -0.55 8.43 8.19 1wmzA1 GLY 100 HA2 -0.03 0.01 0.29 -0.51 4.01 3.76 1wmzA1 GLY 100 HA3 -0.02 0.08 0.50 -0.51 4.01 4.06 1wmzA1 GLN 101 H -0.03 0.51 -0.15 -0.55 8.47 8.26 1wmzA1 GLN 101 HA -0.14 -0.02 0.67 -0.75 4.36 4.13 1wmzA1 GLN 101 HB2 0.19 0.16 0.06 -0.04 2.15 2.52 1wmzA1 GLN 101 HB3 0.09 -0.22 0.12 -0.04 2.02 1.97 1wmzA1 GLN 101 HG2 0.04 0.13 -0.41 -0.04 2.40 2.12 1wmzA1 GLN 101 HG3 0.13 0.01 -0.01 -0.04 2.39 2.48 1wmzA1 GLN 101 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 1wmzA1 GLN 101 HE22 -0.01 0.06 -0.12 -0.04 7.69 7.57 1wmzA1 PRO 102 HA -0.35 -0.05 0.43 -0.51 4.44 3.96 1wmzA1 PRO 102 HB2 -0.32 -0.03 -0.01 -0.04 2.28 1.88 1wmzA1 PRO 102 HB3 -1.57 -0.01 0.04 -0.04 2.02 0.43 1wmzA1 PRO 102 HG2 -0.46 0.08 0.03 -0.04 2.03 1.64 1wmzA1 PRO 102 HG3 -1.12 0.04 0.04 -0.04 2.03 0.96 1wmzA1 PRO 102 HD2 -0.81 0.16 0.26 -0.04 3.68 3.24 1wmzA1 PRO 102 HD3 -2.86 0.06 0.24 -0.04 3.65 1.05 1wmzA1 ASP 103 H -0.05 -0.04 0.23 -0.55 8.40 8.00 1wmzA1 ASP 103 HA -0.04 0.30 0.90 -0.75 4.63 5.03 1wmzA1 ASP 103 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1wmzA1 ASP 103 HB3 -0.02 0.42 0.01 -0.04 2.70 3.06 1wmzA1 ASN 104 H 0.05 0.01 0.11 -0.55 8.53 8.15 1wmzA1 ASN 104 HA 0.08 0.05 0.37 -0.75 4.76 4.51 1wmzA1 ASN 104 HB2 -0.00 0.01 -0.09 -0.04 2.88 2.76 1wmzA1 ASN 104 HB3 -0.00 0.14 0.01 -0.04 2.79 2.90 1wmzA1 ASN 104 HD21 -0.07 0.08 -0.31 -0.04 7.03 6.70 1wmzA1 ASN 104 HD22 -0.01 0.31 0.01 -0.04 7.74 8.00 1wmzA1 TRP 105 H 0.30 0.03 -0.19 -0.55 7.97 7.56 1wmzA1 TRP 105 HA -0.00 0.12 0.31 -0.75 4.62 4.30 1wmzA1 TRP 105 HB2 0.02 0.04 0.06 -0.04 3.23 3.30 1wmzA1 TRP 105 HB3 0.04 -0.05 0.04 -0.04 3.23 3.22 1wmzA1 TRP 105 HD1 0.01 0.05 0.04 -0.04 7.22 7.27 1wmzA1 TRP 105 HE1 0.01 0.03 0.00 -0.04 10.20 10.21 1wmzA1 TRP 105 HE3 0.05 -0.08 -0.13 -0.04 7.59 7.38 1wmzA1 TRP 105 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.43 1wmzA1 TRP 105 HZ3 0.05 -0.02 -0.05 -0.04 7.13 7.06 1wmzA1 TRP 105 HH2 0.03 0.02 -0.03 -0.04 7.19 7.18 1wmzA1 ASN 106 H -0.55 0.17 0.20 -0.55 8.53 7.80 1wmzA1 ASN 106 HA -0.40 0.06 0.35 -0.75 4.76 4.02 1wmzA1 ASN 106 HB2 -0.65 0.04 -0.10 -0.04 2.88 2.13 1wmzA1 ASN 106 HB3 -0.38 0.03 0.23 -0.04 2.79 2.63 1wmzA1 ASN 106 HD21 -1.00 0.02 -0.01 -0.04 7.03 6.01 1wmzA1 ASN 106 HD22 -1.03 -0.01 -0.03 -0.04 7.74 6.63 1wmzA1 ASN 107 H -0.08 0.44 -0.19 -0.55 8.53 8.14 1wmzA1 ASN 107 HA -0.05 0.07 0.26 -0.75 4.76 4.29 1wmzA1 ASN 107 HB2 -0.08 0.15 -0.02 -0.04 2.88 2.89 1wmzA1 ASN 107 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.86 1wmzA1 ASN 107 HD21 -0.08 -0.00 -0.06 -0.04 7.03 6.85 1wmzA1 ASN 107 HD22 -0.10 0.05 -0.19 -0.04 7.74 7.47 1wmzA1 ALA 108 H 0.01 0.33 -0.46 -0.55 8.40 7.73 1wmzA1 ALA 108 HA -0.02 0.21 0.83 -0.75 4.34 4.61 1wmzA1 ALA 108 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1wmzA1 GLU 109 H 0.05 0.12 -0.18 -0.55 8.60 8.04 1wmzA1 GLU 109 HA 0.13 0.21 0.56 -0.75 4.29 4.43 1wmzA1 GLU 109 HB2 0.15 -0.19 0.03 -0.04 2.09 2.04 1wmzA1 GLU 109 HB3 0.19 0.03 -0.57 -0.04 1.99 1.60 1wmzA1 GLU 109 HG2 0.29 -0.03 -0.30 -0.04 2.34 2.25 1wmzA1 GLU 109 HG3 0.30 0.27 -0.14 -0.04 2.34 2.73 1wmzA1 ASP 110 H -0.27 0.35 0.18 -0.55 8.40 8.11 1wmzA1 ASP 110 HA -0.26 0.17 0.79 -0.75 4.63 4.57 1wmzA1 ASP 110 HB2 -1.53 0.05 -0.03 -0.04 2.71 1.16 1wmzA1 ASP 110 HB3 -0.69 -0.19 -0.08 -0.04 2.70 1.70 1wmzA1 TYR 111 H -0.02 0.33 0.20 -0.55 8.29 8.25 1wmzA1 TYR 111 HA -0.54 0.23 1.05 -0.75 4.56 4.54 1wmzA1 TYR 111 HB2 -0.20 0.05 0.06 -0.04 3.06 2.93 1wmzA1 TYR 111 HB3 -1.38 0.07 0.05 -0.04 2.98 1.68 1wmzA1 TYR 111 HD2 -1.33 0.11 -0.07 -0.04 7.15 5.82 1wmzA1 TYR 111 HE2 -0.34 -0.00 -0.00 -0.04 6.85 6.46 1wmzA1 GLY 112 H 0.14 0.76 0.41 -0.55 8.43 9.20 1wmzA1 GLY 112 HA2 0.24 0.15 0.54 -0.51 4.01 4.43 1wmzA1 GLY 112 HA3 0.06 -0.05 0.34 -0.51 4.01 3.84 1wmzA1 GLN 113 H 0.15 0.33 0.35 -0.55 8.47 8.75 1wmzA1 GLN 113 HA 0.11 0.14 0.74 -0.75 4.36 4.59 1wmzA1 GLN 113 HB2 -0.16 -0.01 -0.21 -0.04 2.15 1.72 1wmzA1 GLN 113 HB3 0.15 0.04 -0.31 -0.04 2.02 1.87 1wmzA1 GLN 113 HG2 0.22 0.13 -0.12 -0.04 2.40 2.60 1wmzA1 GLN 113 HG3 0.12 -0.06 -0.24 -0.04 2.39 2.17 1wmzA1 GLN 113 HE21 -0.52 -0.00 -0.19 -0.04 6.97 6.21 1wmzA1 GLN 113 HE22 -1.23 0.04 -0.26 -0.04 7.69 6.19 1wmzA1 PHE 114 H 0.06 0.58 0.26 -0.55 8.34 8.69 1wmzA1 PHE 114 HA 0.24 0.23 0.58 -0.75 4.62 4.92 1wmzA1 PHE 114 HB2 -0.06 -0.11 0.14 -0.04 3.15 3.07 1wmzA1 PHE 114 HB3 0.53 0.21 -0.04 -0.04 3.06 3.72 1wmzA1 PHE 114 HD2 0.30 -0.07 -0.12 -0.04 7.28 7.35 1wmzA1 PHE 114 HE2 0.19 -0.09 -0.10 -0.04 7.38 7.34 1wmzA1 PHE 114 HZ 0.27 -0.10 -0.06 -0.04 7.32 7.39 1wmzA1 ARG 115 H 0.28 0.74 0.10 -0.55 8.46 9.02 1wmzA1 ARG 115 HA 0.29 0.07 0.72 -0.75 4.34 4.67 1wmzA1 ARG 115 HB2 0.09 0.15 0.06 -0.04 1.90 2.16 1wmzA1 ARG 115 HB3 0.03 -0.22 0.07 -0.04 1.80 1.63 1wmzA1 ARG 115 HG2 0.10 -0.05 -0.01 -0.04 1.67 1.67 1wmzA1 ARG 115 HG3 0.15 0.08 -0.05 -0.04 1.67 1.81 1wmzA1 ARG 115 HD2 0.05 0.04 -0.10 -0.04 3.22 3.16 1wmzA1 ARG 115 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.06 1wmzA1 HIS 116 H 0.31 0.13 0.17 -0.55 8.41 8.47 1wmzA1 HIS 116 HA 0.21 0.18 0.66 -0.75 4.63 4.92 1wmzA1 HIS 116 HB2 -0.25 0.07 0.12 -0.04 3.26 3.15 1wmzA1 HIS 116 HB3 0.09 0.31 0.20 -0.04 3.20 3.75 1wmzA1 HIS 116 HD2 -0.04 0.04 -0.13 -0.04 6.97 6.79 1wmzA1 HIS 116 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 1wmzA1 THR 117 H -0.15 0.03 -0.26 -0.55 8.28 7.36 1wmzA1 THR 117 HA -0.05 0.23 0.86 -0.75 4.39 4.69 1wmzA1 THR 117 HB -0.12 -0.04 0.08 -0.04 4.32 4.19 1wmzA1 THR 117 HG23 -0.49 0.01 -0.07 -0.04 1.22 0.64 1wmzA1 GLU 118 H -0.09 0.20 0.13 -0.55 8.60 8.30 1wmzA1 GLU 118 HA -0.12 0.08 0.32 -0.75 4.29 3.82 1wmzA1 GLU 118 HB2 -0.11 0.09 -0.10 -0.04 2.09 1.93 1wmzA1 GLU 118 HB3 -0.12 0.05 0.22 -0.04 1.99 2.09 1wmzA1 GLU 118 HG2 -0.07 0.04 0.06 -0.04 2.34 2.33 1wmzA1 GLU 118 HG3 -0.08 -0.04 -0.11 -0.04 2.34 2.07 1wmzA1 GLY 119 H -0.35 0.10 -0.29 -0.55 8.43 7.35 1wmzA1 GLY 119 HA2 -1.06 0.05 0.17 -0.51 4.01 2.66 1wmzA1 GLY 119 HA3 -0.43 0.05 0.27 -0.51 4.01 3.38 1wmzA1 GLY 120 H -0.59 0.23 -0.55 -0.55 8.43 6.98 1wmzA1 GLY 120 HA2 0.08 0.41 0.26 -0.51 4.01 4.24 1wmzA1 GLY 120 HA3 -0.57 0.03 0.58 -0.51 4.01 3.54 1wmzA1 ALA 121 H -0.19 0.21 -0.14 -0.55 8.40 7.73 1wmzA1 ALA 121 HA -0.21 0.15 0.36 -0.75 4.34 3.89 1wmzA1 ALA 121 HB3 -0.07 -0.01 0.06 -0.04 1.41 1.35 1wmzA1 TRP 122 H -0.08 0.64 0.33 -0.55 7.97 8.32 1wmzA1 TRP 122 HA 0.06 0.32 0.55 -0.75 4.62 4.81 1wmzA1 TRP 122 HB2 -0.56 -0.14 -0.12 -0.04 3.23 2.37 1wmzA1 TRP 122 HB3 -0.39 -0.04 -0.04 -0.04 3.23 2.72 1wmzA1 TRP 122 HD1 -0.19 0.40 -0.07 -0.04 7.22 7.32 1wmzA1 TRP 122 HE1 0.01 0.03 -0.11 -0.04 10.20 10.08 1wmzA1 TRP 122 HE3 -2.27 0.03 -0.13 -0.04 7.59 5.18 1wmzA1 TRP 122 HZ2 0.42 0.00 -0.19 -0.04 7.44 7.63 1wmzA1 TRP 122 HZ3 -0.65 0.08 -0.03 -0.04 7.13 6.49 1wmzA1 TRP 122 HH2 0.25 0.25 -0.08 -0.04 7.19 7.57 1wmzA1 ASN 123 H 0.34 0.69 0.40 -0.55 8.53 9.40 1wmzA1 ASN 123 HA 0.40 0.07 0.81 -0.75 4.76 5.29 1wmzA1 ASN 123 HB2 0.17 0.04 -0.12 -0.04 2.88 2.93 1wmzA1 ASN 123 HB3 0.19 0.03 -0.06 -0.04 2.79 2.90 1wmzA1 ASN 123 HD21 0.09 0.01 -0.20 -0.04 7.03 6.90 1wmzA1 ASN 123 HD22 0.11 -0.04 -0.29 -0.04 7.74 7.47 1wmzA1 ASP 124 H 0.24 0.06 0.15 -0.55 8.40 8.31 1wmzA1 ASP 124 HA 0.33 0.33 0.87 -0.75 4.63 5.40 1wmzA1 ASP 124 HB2 0.27 0.02 -0.24 -0.04 2.71 2.72 1wmzA1 ASP 124 HB3 0.16 0.04 -0.06 -0.04 2.70 2.80 1wmzA1 ASN 125 H 0.36 0.71 0.28 -0.55 8.53 9.34 1wmzA1 ASN 125 HA 0.26 0.12 0.73 -0.75 4.76 5.12 1wmzA1 ASN 125 HB2 0.25 0.04 -0.26 -0.04 2.88 2.86 1wmzA1 ASN 125 HB3 0.54 0.09 -0.01 -0.04 2.79 3.36 1wmzA1 ASN 125 HD21 0.07 0.01 -0.02 -0.04 7.03 7.04 1wmzA1 ASN 125 HD22 0.05 0.03 -0.11 -0.04 7.74 7.67 1wmzA1 SER 126 H 0.33 0.11 0.16 -0.55 8.46 8.52 1wmzA1 SER 126 HA 0.30 0.30 0.77 -0.75 4.49 5.10 1wmzA1 SER 126 HB2 0.19 0.02 0.22 -0.04 3.95 4.34 1wmzA1 SER 126 HB3 0.25 0.07 0.01 -0.04 3.93 4.21 1wmzA1 ALA 127 H 0.22 0.29 0.26 -0.55 8.40 8.63 1wmzA1 ALA 127 HA -0.23 0.03 0.58 -0.75 4.34 3.96 1wmzA1 ALA 127 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 1wmzA1 ALA 128 H 0.15 -0.01 -0.17 -0.55 8.40 7.82 1wmzA1 ALA 128 HA 0.09 0.18 0.75 -0.75 4.34 4.60 1wmzA1 ALA 128 HB3 0.10 0.00 0.03 -0.04 1.41 1.51 1wmzA1 ALA 129 H 0.27 0.03 -0.29 -0.55 8.40 7.87 1wmzA1 ALA 129 HA 0.19 0.09 0.45 -0.75 4.34 4.32 1wmzA1 ALA 129 HB3 0.33 0.01 0.06 -0.04 1.41 1.77 1wmzA1 GLN 130 H 0.14 0.16 0.18 -0.55 8.47 8.41 1wmzA1 GLN 130 HA 0.37 0.38 0.82 -0.75 4.36 5.17 1wmzA1 GLN 130 HB2 0.09 -0.04 -0.01 -0.04 2.15 2.15 1wmzA1 GLN 130 HB3 0.12 -0.03 -0.09 -0.04 2.02 1.99 1wmzA1 GLN 130 HG2 0.16 0.10 -0.50 -0.04 2.40 2.11 1wmzA1 GLN 130 HG3 0.10 -0.01 -0.09 -0.04 2.39 2.35 1wmzA1 GLN 130 HE21 0.07 0.01 -0.11 -0.04 6.97 6.90 1wmzA1 GLN 130 HE22 0.10 0.04 -0.19 -0.04 7.69 7.60 1wmzA1 ALA 131 H 0.20 0.61 0.38 -0.55 8.40 9.05 1wmzA1 ALA 131 HA -0.18 0.04 0.61 -0.75 4.34 4.06 1wmzA1 ALA 131 HB3 -1.35 0.02 -0.23 -0.04 1.41 -0.19 1wmzA1 LYS 132 H -0.11 0.42 0.28 -0.55 8.42 8.45 1wmzA1 LYS 132 HA 0.09 0.30 0.70 -0.75 4.32 4.66 1wmzA1 LYS 132 HB2 -0.02 0.02 0.12 -0.04 1.87 1.94 1wmzA1 LYS 132 HB3 0.10 0.08 0.25 -0.04 1.79 2.17 1wmzA1 LYS 132 HG2 0.17 0.02 0.03 -0.04 1.46 1.64 1wmzA1 LYS 132 HG3 0.41 0.02 -0.04 -0.04 1.46 1.82 1wmzA1 LYS 132 HD2 0.05 -0.10 -0.20 -0.04 1.69 1.40 1wmzA1 LYS 132 HD3 0.08 -0.02 -0.47 -0.04 1.68 1.22 1wmzA1 LYS 132 HE2 0.07 0.01 -0.19 -0.04 2.99 2.84 1wmzA1 LYS 132 HE3 0.09 -0.01 -0.13 -0.04 2.99 2.90 1wmzA1 TYR 133 H -0.14 0.50 0.40 -0.55 8.29 8.51 1wmzA1 TYR 133 HA -0.02 0.11 0.74 -0.75 4.56 4.64 1wmzA1 TYR 133 HB2 0.06 -0.04 0.13 -0.04 3.06 3.17 1wmzA1 TYR 133 HB3 0.24 0.08 -0.17 -0.04 2.98 3.08 1wmzA1 TYR 133 HD2 0.01 0.07 -0.11 -0.04 7.15 7.08 1wmzA1 TYR 133 HE2 -0.27 0.02 -0.10 -0.04 6.85 6.45 1wmzA1 MET 134 H 0.17 0.29 0.22 -0.55 8.47 8.61 1wmzA1 MET 134 HA 0.03 0.24 1.01 -0.75 4.52 5.05 1wmzA1 MET 134 HB2 -0.05 0.02 -0.14 -0.04 2.15 1.94 1wmzA1 MET 134 HB3 -0.06 0.02 0.11 -0.04 2.03 2.06 1wmzA1 MET 134 HG2 0.06 -0.06 -0.08 -0.04 2.63 2.51 1wmzA1 MET 134 HG3 0.16 0.10 -0.27 -0.04 2.56 2.51 1wmzA1 MET 134 HE3 -0.23 0.01 -0.05 -0.04 2.10 1.78 1wmzA1 CYS 135 H 0.07 0.72 0.36 -0.55 8.50 9.09 1wmzA1 CYS 135 HA 0.15 0.21 0.99 -0.75 4.58 5.18 1wmzA1 CYS 135 HB2 -0.02 0.01 0.07 -0.04 2.97 2.99 1wmzA1 CYS 135 HB3 0.34 0.02 0.06 -0.04 2.97 3.34 1wmzA1 LYS 136 H 0.15 0.55 0.30 -0.55 8.42 8.86 1wmzA1 LYS 136 HA -0.06 0.30 1.06 -0.75 4.32 4.86 1wmzA1 LYS 136 HB2 -0.08 -0.08 -0.14 -0.04 1.87 1.53 1wmzA1 LYS 136 HB3 -0.10 -0.01 -0.08 -0.04 1.79 1.57 1wmzA1 LYS 136 HG2 -0.35 0.08 -0.34 -0.04 1.46 0.81 1wmzA1 LYS 136 HG3 -0.77 0.06 0.02 -0.04 1.46 0.73 1wmzA1 LYS 136 HD2 -0.16 0.02 0.03 -0.04 1.69 1.54 1wmzA1 LYS 136 HD3 -0.27 -0.18 -0.01 -0.04 1.68 1.18 1wmzA1 LYS 136 HE2 -0.94 0.03 -0.09 -0.04 2.99 1.95 1wmzA1 LYS 136 HE3 -1.09 0.03 -0.04 -0.04 2.99 1.85 1wmzA1 LEU 137 H -0.15 0.63 0.37 -0.55 8.37 8.67 1wmzA1 LEU 137 HA -0.27 0.38 1.10 -0.75 4.35 4.81 1wmzA1 LEU 137 HB2 -0.42 -0.17 0.14 -0.04 1.64 1.15 1wmzA1 LEU 137 HB3 -0.72 0.05 -0.05 -0.04 1.64 0.88 1wmzA1 LEU 137 HG -0.77 -0.04 -0.12 -0.04 1.64 0.67 1wmzA1 LEU 137 HD13 -0.68 0.00 -0.07 -0.04 0.93 0.14 1wmzA1 LEU 137 HD23 -0.79 0.01 -0.18 -0.04 0.89 -0.11 1wmzA1 THR 138 H -0.31 0.76 0.33 -0.55 8.28 8.51 1wmzA1 THR 138 HA -0.13 0.15 0.89 -0.75 4.39 4.55 1wmzA1 THR 138 HB -0.10 -0.03 0.14 -0.04 4.32 4.29 1wmzA1 THR 138 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 1wmzA1 PHE 139 H -0.22 0.23 0.12 -0.55 8.34 7.91 1wmzA1 PHE 139 HA -0.05 0.18 0.84 -0.75 4.62 4.83 1wmzA1 PHE 139 HB2 -0.09 -0.03 0.25 -0.04 3.15 3.24 1wmzA1 PHE 139 HB3 -0.07 0.08 0.11 -0.04 3.06 3.15 1wmzA1 PHE 139 HD2 -0.12 0.13 0.04 -0.04 7.28 7.29 1wmzA1 PHE 139 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.06 1wmzA1 PHE 139 HZ -0.14 -0.02 -0.12 -0.04 7.32 7.00 1wmzA1 GLU 140 H 0.00 0.51 0.26 -0.55 8.60 8.83 1wmzA1 GLU 140 HA 0.02 0.08 0.37 -0.75 4.29 4.01 1wmzA1 GLU 140 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 1wmzA1 GLU 140 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 1wmzA1 GLU 140 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.14 1wmzA1 GLU 140 HG3 -0.04 0.09 -0.01 -0.04 2.34 2.33