============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 25 0.840 21.460 18.007 118.551 -99.200 -91.000 TRP 28 1.040 8.589 15.646 113.366 -99.200 -91.000 TRP6 28 1.020 8.002 17.855 113.877 -99.200 -91.000 HIS 30 0.900 12.983 8.668 112.903 -99.200 -91.000 TYR 31 0.840 6.263 5.019 115.634 -99.200 -91.000 PHE 53 1.000 1.870 18.645 124.283 -99.200 -91.000 TYR 54 0.840 1.602 11.481 129.454 -99.200 -91.000 HIS 60 0.900 6.514 32.030 143.066 -99.200 -91.000 TRP 61 1.040 11.296 33.418 137.418 -99.200 -91.000 TRP6 61 1.020 11.040 34.091 135.196 -99.200 -91.000 TRP 68 1.040 12.279 25.908 139.051 -99.200 -91.000 TRP6 68 1.020 12.943 27.834 137.873 -99.200 -91.000 TRP 69 1.040 18.498 19.311 137.610 -99.200 -91.000 TRP6 69 1.020 18.077 17.056 138.129 -99.200 -91.000 TRP 70 1.040 10.610 18.901 135.831 -99.200 -91.000 TRP6 70 1.020 10.951 21.188 135.493 -99.200 -91.000 PHE 82 1.000 6.871 7.683 127.992 -99.200 -91.000 TYR 87 0.840 8.330 2.074 136.640 -99.200 -91.000 TYR 88 0.840 3.486 -4.167 133.361 -99.200 -91.000 HIS 89 0.900 6.823 -3.156 127.125 -99.200 -91.000 PHE 90 1.000 16.970 -4.370 128.722 -99.200 -91.000 TYR 96 0.840 10.784 12.173 125.780 -99.200 -91.000 HIS 99 0.900 3.481 25.332 125.113 -99.200 -91.000 PHE 107 1.000 2.506 48.233 132.693 -99.200 -91.000 HIS 108 0.900 4.696 40.871 136.162 -99.200 -91.000 HIS 120 0.900 23.262 18.381 132.247 -99.200 -91.000 HIS 127 0.900 38.294 16.413 145.929 -99.200 -91.000 TYR 134 0.840 17.801 4.783 139.591 -99.200 -91.000 HIS 138 0.900 16.836 7.806 138.018 -99.200 -91.000 TRP 162 1.040 28.892 29.243 138.935 -99.200 -91.000 TRP6 162 1.020 31.049 29.489 138.045 -99.200 -91.000 PHE 165 1.000 22.349 22.768 137.230 -99.200 -91.000 PHE 176 1.000 24.538 20.696 125.764 -99.200 -91.000 HIS 178 0.900 19.792 28.273 122.747 -99.200 -91.000 PHE 180 1.000 18.109 32.957 126.157 -99.200 -91.000 TYR 195 0.840 16.452 6.723 121.618 -99.200 -91.000 HIS 207 0.900 21.194 6.442 128.569 -99.200 -91.000 TRP 210 1.040 16.596 14.303 124.174 -99.200 -91.000 TRP6 210 1.020 18.112 15.977 123.529 -99.200 -91.000 PHE 243 1.000 7.380 2.244 125.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hwf21 ASP 11 HA 0.00 -0.09 0.22 -0.75 4.63 4.00 2hwf21 ASP 11 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 2hwf21 ASP 11 HB3 0.00 0.06 -0.16 -0.04 2.70 2.57 2hwf21 ARG 12 H 0.01 0.03 0.11 -0.55 8.46 8.05 2hwf21 ARG 12 HA 0.01 0.17 0.56 -0.75 4.34 4.33 2hwf21 ARG 12 HB2 0.02 -0.26 0.09 -0.04 1.90 1.71 2hwf21 ARG 12 HB3 0.01 0.00 0.17 -0.04 1.80 1.94 2hwf21 ARG 12 HG2 0.01 -0.16 0.19 -0.04 1.67 1.67 2hwf21 ARG 12 HG3 0.01 0.09 -0.32 -0.04 1.67 1.41 2hwf21 ARG 12 HD2 0.01 0.17 0.16 -0.04 3.22 3.52 2hwf21 ARG 12 HD3 0.01 -0.13 0.20 -0.04 3.22 3.26 2hwf21 ILE 13 H 0.01 -0.02 -0.06 -0.55 8.25 7.63 2hwf21 ILE 13 HA 0.01 0.16 0.26 -0.75 4.18 3.85 2hwf21 ILE 13 HB 0.00 -0.00 -0.13 -0.04 1.89 1.71 2hwf21 ILE 13 HG12 0.01 0.09 0.01 -0.04 1.49 1.56 2hwf21 ILE 13 HG13 0.00 -0.05 0.03 -0.04 1.21 1.15 2hwf21 ILE 13 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.64 2hwf21 ILE 13 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2hwf21 MET 14 H -0.00 0.33 0.21 -0.55 8.47 8.47 2hwf21 MET 14 HA -0.00 0.12 0.72 -0.75 4.52 4.60 2hwf21 MET 14 HB2 0.01 0.21 -0.20 -0.04 2.15 2.13 2hwf21 MET 14 HB3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 2hwf21 MET 14 HG2 -0.03 -0.02 -0.42 -0.04 2.63 2.12 2hwf21 MET 14 HG3 0.00 0.01 -0.02 -0.04 2.56 2.52 2hwf21 MET 14 HE3 0.03 0.07 -0.13 -0.04 2.10 2.02 2hwf21 GLN 15 H -0.01 0.28 0.14 -0.55 8.47 8.34 2hwf21 GLN 15 HA -0.03 0.23 1.07 -0.75 4.36 4.88 2hwf21 GLN 15 HB2 -0.01 -0.02 -0.11 -0.04 2.15 1.97 2hwf21 GLN 15 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 2hwf21 GLN 15 HG2 0.00 -0.04 -0.21 -0.04 2.40 2.12 2hwf21 GLN 15 HG3 0.00 0.13 -0.31 -0.04 2.39 2.17 2hwf21 GLN 15 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.80 2hwf21 GLN 15 HE22 0.01 -0.01 -0.17 -0.04 7.69 7.48 2hwf21 ILE 16 H -0.01 0.61 0.31 -0.55 8.25 8.60 2hwf21 ILE 16 HA 0.04 0.19 0.91 -0.75 4.18 4.57 2hwf21 ILE 16 HB 0.05 -0.04 -0.05 -0.04 1.89 1.81 2hwf21 ILE 16 HG12 0.04 0.08 -0.09 -0.04 1.49 1.48 2hwf21 ILE 16 HG13 -0.02 -0.10 -0.83 -0.04 1.21 0.22 2hwf21 ILE 16 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.83 2hwf21 ILE 16 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.60 2hwf21 THR 17 H 0.04 0.31 0.12 -0.55 8.28 8.21 2hwf21 THR 17 HA 0.06 0.11 0.85 -0.75 4.39 4.65 2hwf21 THR 17 HB 0.03 0.00 0.05 -0.04 4.32 4.36 2hwf21 THR 17 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.97 2hwf21 ARG 18 H 0.02 0.44 0.27 -0.55 8.46 8.64 2hwf21 ARG 18 HA -0.12 0.24 1.07 -0.75 4.34 4.78 2hwf21 ARG 18 HB2 -0.52 -0.10 -0.04 -0.04 1.90 1.20 2hwf21 ARG 18 HB3 -0.40 0.02 -0.14 -0.04 1.80 1.23 2hwf21 ARG 18 HG2 -0.76 -0.05 -0.24 -0.04 1.67 0.59 2hwf21 ARG 18 HG3 -0.65 0.06 -0.17 -0.04 1.67 0.87 2hwf21 ARG 18 HD2 -0.21 -0.01 0.00 -0.04 3.22 2.96 2hwf21 ARG 18 HD3 -0.14 0.08 0.30 -0.04 3.22 3.42 2hwf21 GLY 19 H -0.02 0.15 0.22 -0.55 8.43 8.23 2hwf21 GLY 19 HA2 -0.05 0.39 1.12 -0.51 4.01 4.96 2hwf21 GLY 19 HA3 -0.04 -0.09 0.54 -0.51 4.01 3.91 2hwf21 ASP 20 H 0.00 0.21 0.22 -0.55 8.40 8.29 2hwf21 ASP 20 HA 0.01 0.14 0.49 -0.75 4.63 4.52 2hwf21 ASP 20 HB2 0.03 0.01 0.08 -0.04 2.71 2.78 2hwf21 ASP 20 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2hwf21 SER 21 H 0.02 -0.19 -0.08 -0.55 8.46 7.66 2hwf21 SER 21 HA 0.05 0.26 0.92 -0.75 4.49 4.96 2hwf21 SER 21 HB2 0.15 0.20 0.03 -0.04 3.95 4.28 2hwf21 SER 21 HB3 0.07 0.09 0.04 -0.04 3.93 4.08 2hwf21 THR 22 H 0.05 0.37 0.25 -0.55 8.28 8.39 2hwf21 THR 22 HA 0.10 0.16 0.95 -0.75 4.39 4.85 2hwf21 THR 22 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 2hwf21 THR 22 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 2hwf21 ILE 23 H 0.00 0.68 0.35 -0.55 8.25 8.73 2hwf21 ILE 23 HA -0.11 0.12 0.82 -0.75 4.18 4.26 2hwf21 ILE 23 HB -0.26 -0.02 -0.00 -0.04 1.89 1.57 2hwf21 ILE 23 HG12 -0.31 0.07 -0.08 -0.04 1.49 1.13 2hwf21 ILE 23 HG13 -0.50 -0.11 -0.38 -0.04 1.21 0.18 2hwf21 ILE 23 HG23 -0.43 0.00 -0.24 -0.04 0.93 0.22 2hwf21 ILE 23 HD13 -1.09 0.01 -0.16 -0.04 0.88 -0.40 2hwf21 SER 24 H -0.07 0.22 0.21 -0.55 8.46 8.27 2hwf21 SER 24 HA -0.06 0.37 0.98 -0.75 4.49 5.03 2hwf21 SER 24 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2hwf21 SER 24 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.79 2hwf21 SER 25 H -0.02 0.34 0.15 -0.55 8.46 8.38 2hwf21 SER 25 HA 0.03 0.05 0.57 -0.75 4.49 4.38 2hwf21 SER 25 HB2 -0.00 0.02 -0.33 -0.04 3.95 3.60 2hwf21 SER 25 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 2hwf21 ASP 26 H 0.01 0.19 0.07 -0.55 8.40 8.12 2hwf21 ASP 26 HA 0.01 0.04 0.36 -0.75 4.63 4.28 2hwf21 ASP 26 HB2 0.01 -0.00 0.12 -0.04 2.71 2.79 2hwf21 ASP 26 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 2hwf21 ASP 27 H 0.02 0.20 -0.94 -0.55 8.40 7.13 2hwf21 ASP 27 HA 0.02 0.05 0.47 -0.75 4.63 4.41 2hwf21 ASP 27 HB2 0.01 -0.11 -0.40 -0.04 2.71 2.18 2hwf21 ASP 27 HB3 0.02 -0.02 -0.26 -0.04 2.70 2.39 2hwf21 VAL 28 H 0.02 0.31 0.14 -0.55 8.24 8.16 2hwf21 VAL 28 HA 0.04 -0.05 0.57 -0.75 4.13 3.94 2hwf21 VAL 28 HB 0.04 -0.07 -0.00 -0.04 2.12 2.06 2hwf21 VAL 28 HG13 0.03 0.01 -0.30 -0.04 0.97 0.68 2hwf21 VAL 28 HG23 0.02 -0.02 -0.33 -0.04 0.95 0.58 2hwf21 ALA 29 H 0.03 0.27 0.02 -0.55 8.40 8.18 2hwf21 ALA 29 HA 0.03 0.12 0.84 -0.75 4.34 4.57 2hwf21 ALA 29 HB3 0.04 0.00 0.14 -0.04 1.41 1.56 2hwf21 ASN 30 H 0.02 0.16 0.00 -0.55 8.53 8.17 2hwf21 ASN 30 HA 0.02 0.09 0.29 -0.75 4.76 4.40 2hwf21 ASN 30 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 2hwf21 ASN 30 HB3 0.01 0.10 -0.01 -0.04 2.79 2.84 2hwf21 ASN 30 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2hwf21 ASN 30 HD22 0.01 -0.04 0.06 -0.04 7.74 7.73 2hwf21 ALA 31 H 0.01 0.50 0.37 -0.55 8.40 8.73 2hwf21 ALA 31 HA 0.00 0.12 0.67 -0.75 4.34 4.37 2hwf21 ALA 31 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 2hwf21 VAL 32 H -0.04 0.52 0.32 -0.55 8.24 8.49 2hwf21 VAL 32 HA -0.03 0.09 0.93 -0.75 4.13 4.37 2hwf21 VAL 32 HB -0.10 0.09 0.12 -0.04 2.12 2.19 2hwf21 VAL 32 HG13 -0.14 -0.03 -0.20 -0.04 0.97 0.56 2hwf21 VAL 32 HG23 -0.09 0.05 -0.10 -0.04 0.95 0.77 2hwf21 VAL 33 H -0.01 0.21 0.17 -0.55 8.24 8.06 2hwf21 VAL 33 HA -0.11 0.22 0.83 -0.75 4.13 4.32 2hwf21 VAL 33 HB 0.11 -0.05 0.04 -0.04 2.12 2.18 2hwf21 VAL 33 HG13 0.13 -0.01 -0.33 -0.04 0.97 0.72 2hwf21 VAL 33 HG23 0.21 0.01 -0.18 -0.04 0.95 0.94 2hwf21 GLY 34 H -0.18 0.64 0.37 -0.55 8.43 8.71 2hwf21 GLY 34 HA2 -0.28 -0.01 0.53 -0.51 4.01 3.74 2hwf21 GLY 34 HA3 -0.28 0.07 0.47 -0.51 4.01 3.76 2hwf21 TYR 35 H -0.16 0.19 0.32 -0.55 8.29 8.09 2hwf21 TYR 35 HA 0.06 0.06 0.37 -0.75 4.56 4.29 2hwf21 TYR 35 HB2 0.12 0.25 -0.13 -0.04 3.06 3.26 2hwf21 TYR 35 HB3 0.08 0.00 0.17 -0.04 2.98 3.20 2hwf21 TYR 35 HD2 0.16 0.01 0.00 -0.04 7.15 7.29 2hwf21 TYR 35 HE2 0.17 0.04 0.03 -0.04 6.85 7.04 2hwf21 GLY 36 H 0.09 0.32 -0.35 -0.55 8.43 7.95 2hwf21 GLY 36 HA2 0.10 0.03 0.17 -0.51 4.01 3.79 2hwf21 GLY 36 HA3 0.10 0.01 0.33 -0.51 4.01 3.95 2hwf21 VAL 37 H 0.15 0.42 -0.43 -0.55 8.24 7.83 2hwf21 VAL 37 HA 0.17 0.21 1.06 -0.75 4.13 4.81 2hwf21 VAL 37 HB 0.20 0.07 -0.04 -0.04 2.12 2.31 2hwf21 VAL 37 HG13 0.22 -0.05 -0.45 -0.04 0.97 0.66 2hwf21 VAL 37 HG23 0.14 0.02 -0.10 -0.04 0.95 0.98 2hwf21 TRP 38 H 0.32 0.16 0.08 -0.55 7.97 7.99 2hwf21 TRP 38 HA 0.04 0.13 0.62 -0.75 4.62 4.66 2hwf21 TRP 38 HB2 0.02 -0.03 -0.02 -0.04 3.23 3.16 2hwf21 TRP 38 HB3 0.04 -0.01 0.04 -0.04 3.23 3.25 2hwf21 TRP 38 HD1 0.05 0.13 -0.15 -0.04 7.22 7.21 2hwf21 TRP 38 HE1 -0.00 -0.03 -0.01 -0.04 10.20 10.12 2hwf21 TRP 38 HE3 -0.00 -0.03 -0.12 -0.04 7.59 7.39 2hwf21 TRP 38 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.34 2hwf21 TRP 38 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.96 2hwf21 TRP 38 HH2 -0.03 -0.00 -0.05 -0.04 7.19 7.07 2hwf21 PRO 39 HA 0.02 -0.04 0.41 -0.51 4.44 4.33 2hwf21 PRO 39 HB2 -0.19 0.03 -0.25 -0.04 2.28 1.82 2hwf21 PRO 39 HB3 -0.21 0.03 -0.02 -0.04 2.02 1.78 2hwf21 PRO 39 HG2 -0.74 0.02 0.02 -0.04 2.03 1.28 2hwf21 PRO 39 HG3 -0.61 0.07 -0.07 -0.04 2.03 1.37 2hwf21 PRO 39 HD2 -1.18 0.06 0.19 -0.04 3.68 2.71 2hwf21 PRO 39 HD3 -0.37 0.17 0.03 -0.04 3.65 3.43 2hwf21 HIS 40 H -0.30 0.24 0.24 -0.55 8.41 8.05 2hwf21 HIS 40 HA 0.20 0.05 0.57 -0.75 4.63 4.69 2hwf21 HIS 40 HB2 0.15 -0.05 0.10 -0.04 3.26 3.43 2hwf21 HIS 40 HB3 0.19 0.11 -0.29 -0.04 3.20 3.16 2hwf21 HIS 40 HD2 0.12 0.36 0.13 -0.04 6.97 7.54 2hwf21 HIS 40 HE1 0.06 -0.07 -0.09 -0.04 7.75 7.61 2hwf21 TYR 41 H 0.49 0.10 0.16 -0.55 8.29 8.48 2hwf21 TYR 41 HA -0.12 0.15 0.56 -0.75 4.56 4.39 2hwf21 TYR 41 HB2 0.03 -0.03 0.06 -0.04 3.06 3.08 2hwf21 TYR 41 HB3 -0.03 0.08 -0.00 -0.04 2.98 3.00 2hwf21 TYR 41 HD2 -0.02 -0.06 0.04 -0.04 7.15 7.07 2hwf21 TYR 41 HE2 -0.03 -0.03 0.02 -0.04 6.85 6.76 2hwf21 LEU 42 H -0.03 0.15 0.16 -0.55 8.37 8.10 2hwf21 LEU 42 HA 0.05 0.01 0.43 -0.75 4.35 4.09 2hwf21 LEU 42 HB2 -0.10 0.12 0.12 -0.04 1.64 1.74 2hwf21 LEU 42 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.61 2hwf21 LEU 42 HG 0.01 0.02 -0.44 -0.04 1.64 1.19 2hwf21 LEU 42 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2hwf21 LEU 42 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2hwf21 THR 43 H 0.08 0.13 0.21 -0.55 8.28 8.15 2hwf21 THR 43 HA 0.05 0.22 0.66 -0.75 4.39 4.57 2hwf21 THR 43 HB 0.06 0.12 0.10 -0.04 4.32 4.55 2hwf21 THR 43 HG23 0.12 0.05 0.14 -0.04 1.22 1.49 2hwf21 PRO 44 HA 0.02 0.09 0.29 -0.51 4.44 4.33 2hwf21 PRO 44 HB2 0.01 0.06 0.10 -0.04 2.28 2.41 2hwf21 PRO 44 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2hwf21 PRO 44 HG2 0.02 0.02 -0.10 -0.04 2.03 1.92 2hwf21 PRO 44 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2hwf21 PRO 44 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 2hwf21 PRO 44 HD3 0.02 0.20 0.18 -0.04 3.65 4.02 2hwf21 GLN 45 H 0.03 -0.06 -1.06 -0.55 8.47 6.84 2hwf21 GLN 45 HA 0.02 0.27 0.92 -0.75 4.36 4.81 2hwf21 GLN 45 HB2 0.02 -0.09 0.06 -0.04 2.15 2.10 2hwf21 GLN 45 HB3 0.02 0.05 -0.08 -0.04 2.02 1.97 2hwf21 GLN 45 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 2hwf21 GLN 45 HG3 0.01 0.06 -0.06 -0.04 2.39 2.36 2hwf21 GLN 45 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 2hwf21 GLN 45 HE22 0.01 0.03 -0.06 -0.04 7.69 7.62 2hwf21 ASP 46 H 0.03 0.00 0.13 -0.55 8.40 8.02 2hwf21 ASP 46 HA 0.02 0.14 0.55 -0.75 4.63 4.59 2hwf21 ASP 46 HB2 0.05 -0.02 0.00 -0.04 2.71 2.69 2hwf21 ASP 46 HB3 0.04 0.03 0.14 -0.04 2.70 2.86 2hwf21 ALA 47 H 0.02 0.13 -0.24 -0.55 8.40 7.77 2hwf21 ALA 47 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 2hwf21 ALA 47 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.25 2hwf21 THR 48 H 0.00 -0.12 0.12 -0.55 8.28 7.74 2hwf21 THR 48 HA 0.01 0.18 0.65 -0.75 4.39 4.48 2hwf21 THR 48 HB 0.01 0.12 -0.15 -0.04 4.32 4.25 2hwf21 THR 48 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2hwf21 ALA 49 H 0.00 -0.12 0.11 -0.55 8.40 7.85 2hwf21 ALA 49 HA 0.03 0.07 0.36 -0.75 4.34 4.05 2hwf21 ALA 49 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 2hwf21 ILE 50 H 0.03 -0.14 0.20 -0.55 8.25 7.80 2hwf21 ILE 50 HA 0.02 0.21 0.71 -0.75 4.18 4.37 2hwf21 ILE 50 HB 0.03 -0.10 -0.02 -0.04 1.89 1.77 2hwf21 ILE 50 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 2hwf21 ILE 50 HG13 0.02 0.51 -0.38 -0.04 1.21 1.33 2hwf21 ILE 50 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 2hwf21 ILE 50 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2hwf21 ASN 51 H 0.04 -0.25 0.17 -0.55 8.53 7.94 2hwf21 ASN 51 HA 0.03 0.12 0.53 -0.75 4.76 4.68 2hwf21 ASN 51 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 2hwf21 ASN 51 HB3 0.05 -0.00 0.10 -0.04 2.79 2.90 2hwf21 ASN 51 HD21 0.09 -0.18 0.03 -0.04 7.03 6.94 2hwf21 ASN 51 HD22 0.09 0.10 0.02 -0.04 7.74 7.90 2hwf21 LYS 52 H 0.03 0.10 0.14 -0.55 8.42 8.14 2hwf21 LYS 52 HA 0.02 0.16 0.51 -0.75 4.32 4.26 2hwf21 LYS 52 HB2 0.03 -0.09 0.21 -0.04 1.87 1.98 2hwf21 LYS 52 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 2hwf21 LYS 52 HG2 0.02 0.04 0.03 -0.04 1.46 1.50 2hwf21 LYS 52 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 2hwf21 LYS 52 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2hwf21 LYS 52 HD3 0.02 -0.04 0.04 -0.04 1.68 1.67 2hwf21 LYS 52 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2hwf21 LYS 52 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2hwf21 PRO 53 HA 0.01 0.08 0.60 -0.51 4.44 4.62 2hwf21 PRO 53 HB2 -0.03 -0.02 -0.14 -0.04 2.28 2.05 2hwf21 PRO 53 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 2hwf21 PRO 53 HG2 0.02 -0.01 0.04 -0.04 2.03 2.05 2hwf21 PRO 53 HG3 -0.00 0.03 0.02 -0.04 2.03 2.03 2hwf21 PRO 53 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2hwf21 PRO 53 HD3 0.01 0.27 0.20 -0.04 3.65 4.08 2hwf21 THR 54 H -0.02 0.34 0.23 -0.55 8.28 8.28 2hwf21 THR 54 HA 0.04 0.13 0.64 -0.75 4.39 4.45 2hwf21 THR 54 HB 0.06 -0.00 0.06 -0.04 4.32 4.39 2hwf21 THR 54 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2hwf21 GLN 55 H 0.05 0.17 0.04 -0.55 8.47 8.19 2hwf21 GLN 55 HA 0.00 0.27 0.96 -0.75 4.36 4.84 2hwf21 GLN 55 HB2 0.20 -0.08 0.12 -0.04 2.15 2.35 2hwf21 GLN 55 HB3 0.14 0.24 0.08 -0.04 2.02 2.45 2hwf21 GLN 55 HG2 0.05 -0.02 -0.50 -0.04 2.40 1.90 2hwf21 GLN 55 HG3 0.09 0.01 -0.04 -0.04 2.39 2.40 2hwf21 GLN 55 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 2hwf21 GLN 55 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 2hwf21 PRO 56 HA 0.07 0.01 0.46 -0.51 4.44 4.47 2hwf21 PRO 56 HB2 0.13 -0.08 -0.12 -0.04 2.28 2.17 2hwf21 PRO 56 HB3 0.11 0.05 -0.02 -0.04 2.02 2.12 2hwf21 PRO 56 HG2 0.21 -0.02 -0.04 -0.04 2.03 2.13 2hwf21 PRO 56 HG3 0.26 0.06 -0.09 -0.04 2.03 2.22 2hwf21 PRO 56 HD2 0.05 0.21 -0.01 -0.04 3.68 3.89 2hwf21 PRO 56 HD3 0.15 0.12 -0.32 -0.04 3.65 3.56 2hwf21 ASP 57 H 0.06 0.18 0.27 -0.55 8.40 8.36 2hwf21 ASP 57 HA 0.06 0.16 0.82 -0.75 4.63 4.92 2hwf21 ASP 57 HB2 0.07 0.21 0.04 -0.04 2.71 2.99 2hwf21 ASP 57 HB3 0.04 -0.05 0.22 -0.04 2.70 2.87 2hwf21 THR 58 H 0.01 0.30 0.14 -0.55 8.28 8.18 2hwf21 THR 58 HA -0.02 0.23 0.44 -0.75 4.39 4.29 2hwf21 THR 58 HB 0.02 -0.14 -1.13 -0.04 4.32 3.03 2hwf21 THR 58 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2hwf21 SER 59 H 0.04 0.89 0.08 -0.55 8.46 8.93 2hwf21 SER 59 HA 0.06 0.07 0.39 -0.75 4.49 4.25 2hwf21 SER 59 HB2 0.07 -0.03 0.06 -0.04 3.95 4.01 2hwf21 SER 59 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2hwf21 SER 60 H 0.07 -0.11 -0.90 -0.55 8.46 6.96 2hwf21 SER 60 HA 0.24 0.29 1.13 -0.75 4.49 5.39 2hwf21 SER 60 HB2 0.30 -0.02 -0.10 -0.04 3.95 4.09 2hwf21 SER 60 HB3 0.15 -0.12 -0.25 -0.04 3.93 3.67 2hwf21 ASN 61 H 0.02 -0.03 -0.22 -0.55 8.53 7.75 2hwf21 ASN 61 HA -0.19 0.22 0.66 -0.75 4.76 4.69 2hwf21 ASN 61 HB2 -0.15 0.24 -0.60 -0.04 2.88 2.33 2hwf21 ASN 61 HB3 -0.05 -0.06 -0.19 -0.04 2.79 2.46 2hwf21 ASN 61 HD21 0.02 0.07 0.18 -0.04 7.03 7.26 2hwf21 ASN 61 HD22 -0.09 -0.33 0.17 -0.04 7.74 7.45 2hwf21 ARG 62 H -0.40 0.45 0.02 -0.55 8.46 7.98 2hwf21 ARG 62 HA -0.26 0.05 0.41 -0.75 4.34 3.78 2hwf21 ARG 62 HB2 -0.12 -0.24 0.05 -0.04 1.90 1.56 2hwf21 ARG 62 HB3 -0.15 0.14 -0.39 -0.04 1.80 1.36 2hwf21 ARG 62 HG2 -0.99 0.05 -0.29 -0.04 1.67 0.41 2hwf21 ARG 62 HG3 -0.22 -0.08 -0.40 -0.04 1.67 0.93 2hwf21 ARG 62 HD2 0.08 0.16 -0.16 -0.04 3.22 3.26 2hwf21 ARG 62 HD3 0.23 -0.03 -0.13 -0.04 3.22 3.26 2hwf21 PHE 63 H -0.08 -0.03 0.04 -0.55 8.34 7.72 2hwf21 PHE 63 HA -0.22 0.36 0.59 -0.75 4.62 4.60 2hwf21 PHE 63 HB2 -0.09 -0.18 0.01 -0.04 3.15 2.86 2hwf21 PHE 63 HB3 -0.07 0.03 0.03 -0.04 3.06 3.02 2hwf21 PHE 63 HD2 -0.09 0.07 -0.38 -0.04 7.28 6.84 2hwf21 PHE 63 HE2 -0.10 0.05 -0.31 -0.04 7.38 6.98 2hwf21 PHE 63 HZ -0.10 0.01 -0.26 -0.04 7.32 6.93 2hwf21 TYR 64 H -0.17 0.72 0.46 -0.55 8.29 8.75 2hwf21 TYR 64 HA 0.05 -0.00 0.51 -0.75 4.56 4.36 2hwf21 TYR 64 HB2 -0.01 -0.00 0.15 -0.04 3.06 3.16 2hwf21 TYR 64 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.92 2hwf21 TYR 64 HD2 -0.03 -0.03 0.00 -0.04 7.15 7.05 2hwf21 TYR 64 HE2 -0.04 -0.02 0.02 -0.04 6.85 6.77 2hwf21 THR 65 H 0.12 0.18 0.28 -0.55 8.28 8.32 2hwf21 THR 65 HA -0.04 0.14 1.08 -0.75 4.39 4.81 2hwf21 THR 65 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 2hwf21 THR 65 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 2hwf21 LEU 66 H -0.12 0.57 0.28 -0.55 8.37 8.56 2hwf21 LEU 66 HA -0.01 0.01 0.56 -0.75 4.35 4.16 2hwf21 LEU 66 HB2 -0.26 0.09 0.14 -0.04 1.64 1.57 2hwf21 LEU 66 HB3 -0.04 0.02 0.21 -0.04 1.64 1.79 2hwf21 LEU 66 HG -0.05 -0.06 0.06 -0.04 1.64 1.55 2hwf21 LEU 66 HD13 -0.15 -0.03 -0.22 -0.04 0.93 0.49 2hwf21 LEU 66 HD23 -0.64 0.05 -0.02 -0.04 0.89 0.23 2hwf21 GLU 67 H 0.07 0.10 0.08 -0.55 8.60 8.30 2hwf21 GLU 67 HA 0.05 0.03 0.50 -0.75 4.29 4.11 2hwf21 GLU 67 HB2 0.10 -0.10 0.01 -0.04 2.09 2.06 2hwf21 GLU 67 HB3 0.18 0.10 -0.07 -0.04 1.99 2.15 2hwf21 GLU 67 HG2 0.11 0.27 -0.08 -0.04 2.34 2.59 2hwf21 GLU 67 HG3 0.07 -0.07 0.08 -0.04 2.34 2.37 2hwf21 SER 68 H 0.05 0.05 0.17 -0.55 8.46 8.18 2hwf21 SER 68 HA 0.03 0.21 0.74 -0.75 4.49 4.72 2hwf21 SER 68 HB2 0.04 -0.02 -0.09 -0.04 3.95 3.84 2hwf21 SER 68 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2hwf21 LYS 69 H 0.07 0.66 0.39 -0.55 8.42 8.98 2hwf21 LYS 69 HA 0.23 0.13 0.83 -0.75 4.32 4.75 2hwf21 LYS 69 HB2 0.08 -0.01 -0.01 -0.04 1.87 1.89 2hwf21 LYS 69 HB3 0.54 -0.01 0.04 -0.04 1.79 2.32 2hwf21 LYS 69 HG2 0.20 -0.28 -1.18 -0.04 1.46 0.16 2hwf21 LYS 69 HG3 0.27 0.02 -0.15 -0.04 1.46 1.56 2hwf21 LYS 69 HD2 0.29 -0.02 -0.13 -0.04 1.69 1.78 2hwf21 LYS 69 HD3 0.30 -0.07 -0.07 -0.04 1.68 1.80 2hwf21 LYS 69 HE2 0.23 -0.00 -0.38 -0.04 2.99 2.79 2hwf21 LYS 69 HE3 0.35 0.08 -0.16 -0.04 2.99 3.21 2hwf21 HIS 70 H 0.42 0.16 0.15 -0.55 8.41 8.60 2hwf21 HIS 70 HA 0.24 0.10 0.61 -0.75 4.63 4.82 2hwf21 HIS 70 HB2 0.16 0.01 0.05 -0.04 3.26 3.44 2hwf21 HIS 70 HB3 0.20 -0.03 -0.04 -0.04 3.20 3.28 2hwf21 HIS 70 HD2 0.08 0.01 -0.07 -0.04 6.97 6.95 2hwf21 HIS 70 HE1 0.07 0.10 -0.01 -0.04 7.75 7.86 2hwf21 TRP 71 H 0.46 0.43 0.13 -0.55 7.97 8.44 2hwf21 TRP 71 HA 0.48 0.02 0.86 -0.75 4.62 5.23 2hwf21 TRP 71 HB2 0.41 -0.01 -0.16 -0.04 3.23 3.43 2hwf21 TRP 71 HB3 0.23 0.26 0.13 -0.04 3.23 3.81 2hwf21 TRP 71 HD1 0.24 0.01 0.04 -0.04 7.22 7.46 2hwf21 TRP 71 HE1 0.17 -0.00 0.01 -0.04 10.20 10.33 2hwf21 TRP 71 HE3 0.12 0.14 -0.12 -0.04 7.59 7.69 2hwf21 TRP 71 HZ2 0.15 0.07 -0.02 -0.04 7.44 7.60 2hwf21 TRP 71 HZ3 0.08 0.08 -0.16 -0.04 7.13 7.10 2hwf21 TRP 71 HH2 0.12 -0.12 -0.26 -0.04 7.19 6.88 2hwf21 ASN 72 H 0.49 0.21 0.18 -0.55 8.53 8.87 2hwf21 ASN 72 HA 0.05 0.20 0.77 -0.75 4.76 5.03 2hwf21 ASN 72 HB2 0.04 0.15 0.12 -0.04 2.88 3.14 2hwf21 ASN 72 HB3 0.02 -0.43 -0.04 -0.04 2.79 2.30 2hwf21 ASN 72 HD21 -0.11 0.06 -0.02 -0.04 7.03 6.92 2hwf21 ASN 72 HD22 -0.07 0.02 -0.10 -0.04 7.74 7.55 2hwf21 GLY 73 H 0.00 0.22 0.20 -0.55 8.43 8.31 2hwf21 GLY 73 HA2 0.08 0.17 0.65 -0.51 4.01 4.40 2hwf21 GLY 73 HA3 0.01 0.08 0.39 -0.51 4.01 3.99 2hwf21 SER 74 H 0.02 -0.20 -0.35 -0.55 8.46 7.38 2hwf21 SER 74 HA -0.01 0.20 0.66 -0.75 4.49 4.58 2hwf21 SER 74 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.84 2hwf21 SER 74 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 2hwf21 SER 75 H 0.08 0.00 -0.43 -0.55 8.46 7.56 2hwf21 SER 75 HA -0.23 0.21 0.60 -0.75 4.49 4.31 2hwf21 SER 75 HB2 0.23 -0.02 0.29 -0.04 3.95 4.41 2hwf21 SER 75 HB3 -0.40 0.04 0.08 -0.04 3.93 3.61 2hwf21 LYS 76 H -0.45 0.30 0.37 -0.55 8.42 8.09 2hwf21 LYS 76 HA -0.08 0.21 0.93 -0.75 4.32 4.63 2hwf21 LYS 76 HB2 -0.16 0.01 0.07 -0.04 1.87 1.75 2hwf21 LYS 76 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 2hwf21 LYS 76 HG2 -0.05 0.06 -0.09 -0.04 1.46 1.34 2hwf21 LYS 76 HG3 -0.11 0.20 -0.13 -0.04 1.46 1.38 2hwf21 LYS 76 HD2 -0.07 -0.06 0.05 -0.04 1.69 1.57 2hwf21 LYS 76 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.56 2hwf21 LYS 76 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 2hwf21 LYS 76 HE3 -0.05 0.11 0.04 -0.04 2.99 3.05 2hwf21 GLY 77 H -0.75 0.03 0.21 -0.55 8.43 7.38 2hwf21 GLY 77 HA2 0.15 0.08 0.46 -0.51 4.01 4.20 2hwf21 GLY 77 HA3 0.18 0.19 0.82 -0.51 4.01 4.69 2hwf21 TRP 78 H 1.07 0.00 0.36 -0.55 7.97 8.85 2hwf21 TRP 78 HA -0.25 0.17 0.97 -0.75 4.62 4.75 2hwf21 TRP 78 HB2 -0.62 0.06 -0.02 -0.04 3.23 2.61 2hwf21 TRP 78 HB3 -0.36 0.06 0.15 -0.04 3.23 3.04 2hwf21 TRP 78 HD1 -0.10 0.07 -0.07 -0.04 7.22 7.09 2hwf21 TRP 78 HE1 0.09 0.00 -0.04 -0.04 10.20 10.22 2hwf21 TRP 78 HE3 -0.03 0.00 0.37 -0.04 7.59 7.88 2hwf21 TRP 78 HZ2 0.07 0.09 -0.10 -0.04 7.44 7.47 2hwf21 TRP 78 HZ3 -0.21 0.02 -0.15 -0.04 7.13 6.75 2hwf21 TRP 78 HH2 -0.71 -0.00 -0.08 -0.04 7.19 6.35 2hwf21 TRP 79 H -0.50 0.39 0.32 -0.55 7.97 7.64 2hwf21 TRP 79 HA -0.03 0.22 1.06 -0.75 4.62 5.11 2hwf21 TRP 79 HB2 -0.06 0.11 0.07 -0.04 3.23 3.31 2hwf21 TRP 79 HB3 -0.15 -0.04 0.01 -0.04 3.23 3.01 2hwf21 TRP 79 HD1 0.03 -0.01 -0.14 -0.04 7.22 7.06 2hwf21 TRP 79 HE1 0.29 0.04 -0.09 -0.04 10.20 10.41 2hwf21 TRP 79 HE3 -0.07 -0.07 -0.52 -0.04 7.59 6.89 2hwf21 TRP 79 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 2hwf21 TRP 79 HZ3 -0.07 0.00 -0.14 -0.04 7.13 6.88 2hwf21 TRP 79 HH2 -0.05 0.15 0.13 -0.04 7.19 7.38 2hwf21 TRP 80 H 0.58 0.56 0.34 -0.55 7.97 8.91 2hwf21 TRP 80 HA 0.19 0.14 0.91 -0.75 4.62 5.10 2hwf21 TRP 80 HB2 0.02 -0.06 -0.08 -0.04 3.23 3.07 2hwf21 TRP 80 HB3 0.05 -0.01 -0.08 -0.04 3.23 3.14 2hwf21 TRP 80 HD1 0.00 0.04 0.04 -0.04 7.22 7.26 2hwf21 TRP 80 HE1 -0.03 0.34 -0.01 -0.04 10.20 10.46 2hwf21 TRP 80 HE3 -0.01 -0.00 -0.10 -0.04 7.59 7.44 2hwf21 TRP 80 HZ2 -0.14 0.08 -0.14 -0.04 7.44 7.20 2hwf21 TRP 80 HZ3 -0.22 0.04 -0.15 -0.04 7.13 6.75 2hwf21 TRP 80 HH2 -0.55 -0.03 -0.16 -0.04 7.19 6.41 2hwf21 LYS 81 H 0.36 0.24 0.10 -0.55 8.42 8.57 2hwf21 LYS 81 HA 0.13 0.13 1.08 -0.75 4.32 4.90 2hwf21 LYS 81 HB2 0.15 0.05 0.15 -0.04 1.87 2.17 2hwf21 LYS 81 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.71 2hwf21 LYS 81 HG2 -0.14 0.08 0.02 -0.04 1.46 1.38 2hwf21 LYS 81 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 2hwf21 LYS 81 HD2 -0.35 -0.04 -0.11 -0.04 1.69 1.15 2hwf21 LYS 81 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 2hwf21 LYS 81 HE2 -1.27 -0.02 -0.01 -0.04 2.99 1.65 2hwf21 LYS 81 HE3 -0.40 0.06 0.05 -0.04 2.99 2.66 2hwf21 LEU 82 H 0.05 0.35 0.13 -0.55 8.37 8.35 2hwf21 LEU 82 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 2hwf21 LEU 82 HB2 -0.02 0.24 0.07 -0.04 1.64 1.88 2hwf21 LEU 82 HB3 -0.43 0.02 -0.10 -0.04 1.64 1.09 2hwf21 LEU 82 HG -0.18 0.01 -0.13 -0.04 1.64 1.29 2hwf21 LEU 82 HD13 -0.51 0.00 -0.17 -0.04 0.93 0.21 2hwf21 LEU 82 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.19 2hwf21 PRO 83 HA 0.36 0.08 0.44 -0.51 4.44 4.80 2hwf21 PRO 83 HB2 0.14 0.28 0.11 -0.04 2.28 2.77 2hwf21 PRO 83 HB3 0.24 0.05 0.16 -0.04 2.02 2.42 2hwf21 PRO 83 HG2 0.07 -0.19 0.35 -0.04 2.03 2.22 2hwf21 PRO 83 HG3 0.21 -0.01 0.18 -0.04 2.03 2.38 2hwf21 PRO 83 HD2 0.05 0.16 0.02 -0.04 3.68 3.88 2hwf21 PRO 83 HD3 0.07 0.26 0.27 -0.04 3.65 4.21 2hwf21 ASP 84 H 0.11 0.03 -0.69 -0.55 8.40 7.30 2hwf21 ASP 84 HA 0.18 0.12 0.48 -0.75 4.63 4.65 2hwf21 ASP 84 HB2 0.04 0.04 -0.07 -0.04 2.71 2.68 2hwf21 ASP 84 HB3 0.07 0.18 -0.01 -0.04 2.70 2.90 2hwf21 ALA 85 H 0.13 0.24 0.14 -0.55 8.40 8.36 2hwf21 ALA 85 HA 0.20 -0.04 0.17 -0.75 4.34 3.91 2hwf21 ALA 85 HB3 0.13 -0.01 -0.10 -0.04 1.41 1.40 2hwf21 LEU 86 H 0.18 0.36 -0.51 -0.55 8.37 7.85 2hwf21 LEU 86 HA 0.08 0.04 0.71 -0.75 4.35 4.43 2hwf21 LEU 86 HB2 0.35 0.08 0.05 -0.04 1.64 2.08 2hwf21 LEU 86 HB3 0.04 -0.05 0.10 -0.04 1.64 1.69 2hwf21 LEU 86 HG 0.10 0.18 -0.07 -0.04 1.64 1.81 2hwf21 LEU 86 HD13 -0.24 0.00 -0.10 -0.04 0.93 0.55 2hwf21 LEU 86 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.64 2hwf21 LYS 87 H 0.19 0.49 -0.40 -0.55 8.42 8.15 2hwf21 LYS 87 HA 0.28 0.07 0.48 -0.75 4.32 4.40 2hwf21 LYS 87 HB2 0.29 -0.02 0.14 -0.04 1.87 2.23 2hwf21 LYS 87 HB3 0.21 0.13 0.15 -0.04 1.79 2.25 2hwf21 LYS 87 HG2 0.23 -0.08 -0.03 -0.04 1.46 1.53 2hwf21 LYS 87 HG3 0.30 -0.04 0.06 -0.04 1.46 1.73 2hwf21 LYS 87 HD2 0.19 0.43 0.05 -0.04 1.69 2.33 2hwf21 LYS 87 HD3 0.17 -0.14 -0.01 -0.04 1.68 1.66 2hwf21 LYS 87 HE2 0.26 -0.07 -0.07 -0.04 2.99 3.07 2hwf21 LYS 87 HE3 0.19 0.20 -0.25 -0.04 2.99 3.10 2hwf21 ASP 88 H 0.11 -0.36 -0.99 -0.55 8.40 6.61 2hwf21 ASP 88 HA 0.07 0.26 0.73 -0.75 4.63 4.94 2hwf21 ASP 88 HB2 0.07 -0.06 -0.23 -0.04 2.71 2.46 2hwf21 ASP 88 HB3 0.02 -0.04 -0.25 -0.04 2.70 2.39 2hwf21 MET 89 H -0.01 -0.25 0.00 -0.55 8.47 7.67 2hwf21 MET 89 HA -0.33 0.02 0.52 -0.75 4.52 3.98 2hwf21 MET 89 HB2 -0.21 0.06 0.26 -0.04 2.15 2.22 2hwf21 MET 89 HB3 -1.56 0.08 0.11 -0.04 2.03 0.63 2hwf21 MET 89 HG2 -0.08 -0.09 0.12 -0.04 2.63 2.54 2hwf21 MET 89 HG3 -0.16 0.05 0.01 -0.04 2.56 2.42 2hwf21 MET 89 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.04 2hwf21 GLY 90 H -0.10 0.14 0.18 -0.55 8.43 8.10 2hwf21 GLY 90 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 2hwf21 GLY 90 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 2hwf21 ILE 91 H 0.09 0.14 0.02 -0.55 8.25 7.95 2hwf21 ILE 91 HA 0.09 -0.01 0.35 -0.75 4.18 3.85 2hwf21 ILE 91 HB 0.18 0.37 0.17 -0.04 1.89 2.57 2hwf21 ILE 91 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.45 2hwf21 ILE 91 HG13 0.06 -0.04 0.01 -0.04 1.21 1.20 2hwf21 ILE 91 HG23 0.16 -0.05 -0.18 -0.04 0.93 0.81 2hwf21 ILE 91 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 2hwf21 PHE 92 H 0.41 0.43 0.14 -0.55 8.34 8.76 2hwf21 PHE 92 HA 0.26 -0.03 0.25 -0.75 4.62 4.34 2hwf21 PHE 92 HB2 0.31 0.07 0.10 -0.04 3.15 3.58 2hwf21 PHE 92 HB3 0.34 0.05 0.08 -0.04 3.06 3.48 2hwf21 PHE 92 HD2 0.20 0.02 -0.13 -0.04 7.28 7.33 2hwf21 PHE 92 HE2 0.11 0.03 -0.10 -0.04 7.38 7.38 2hwf21 PHE 92 HZ 0.30 -0.00 -0.11 -0.04 7.32 7.46 2hwf21 GLY 93 H 0.32 0.57 -0.31 -0.55 8.43 8.47 2hwf21 GLY 93 HA2 0.18 0.04 0.36 -0.51 4.01 4.08 2hwf21 GLY 93 HA3 0.22 0.12 0.22 -0.51 4.01 4.06 2hwf21 GLU 94 H 0.05 0.50 -0.51 -0.55 8.60 8.10 2hwf21 GLU 94 HA 0.17 0.19 0.80 -0.75 4.29 4.70 2hwf21 GLU 94 HB2 0.09 -0.11 -0.03 -0.04 2.09 2.00 2hwf21 GLU 94 HB3 0.09 0.01 -0.01 -0.04 1.99 2.04 2hwf21 GLU 94 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.41 2hwf21 GLU 94 HG3 0.21 0.02 0.07 -0.04 2.34 2.60 2hwf21 ASN 95 H -0.08 0.41 0.14 -0.55 8.53 8.46 2hwf21 ASN 95 HA -0.02 0.03 0.41 -0.75 4.76 4.42 2hwf21 ASN 95 HB2 -0.39 0.16 0.07 -0.04 2.88 2.68 2hwf21 ASN 95 HB3 -1.80 0.01 -0.04 -0.04 2.79 0.92 2hwf21 ASN 95 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.89 2hwf21 ASN 95 HD22 0.00 0.13 -0.15 -0.04 7.74 7.69 2hwf21 MET 96 H -0.13 -0.01 -0.68 -0.55 8.47 7.11 2hwf21 MET 96 HA -0.30 0.13 0.50 -0.75 4.52 4.09 2hwf21 MET 96 HB2 -0.17 0.13 0.07 -0.04 2.15 2.14 2hwf21 MET 96 HB3 -0.11 0.05 -0.20 -0.04 2.03 1.74 2hwf21 MET 96 HG2 -0.10 -0.03 -0.09 -0.04 2.63 2.36 2hwf21 MET 96 HG3 -0.18 -0.05 -0.05 -0.04 2.56 2.24 2hwf21 MET 96 HE3 0.00 -0.00 -0.09 -0.04 2.10 1.97 2hwf21 TYR 97 H 0.13 0.06 -0.40 -0.55 8.29 7.53 2hwf21 TYR 97 HA -0.05 0.11 0.52 -0.75 4.56 4.38 2hwf21 TYR 97 HB2 -0.05 0.05 0.05 -0.04 3.06 3.07 2hwf21 TYR 97 HB3 -0.18 -0.03 -0.04 -0.04 2.98 2.68 2hwf21 TYR 97 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 2hwf21 TYR 97 HE2 0.03 0.18 -0.10 -0.04 6.85 6.92 2hwf21 TYR 98 H 0.13 0.14 -0.30 -0.55 8.29 7.70 2hwf21 TYR 98 HA -0.07 0.16 0.63 -0.75 4.56 4.52 2hwf21 TYR 98 HB2 -0.11 0.02 0.12 -0.04 3.06 3.05 2hwf21 TYR 98 HB3 -0.36 -0.09 0.01 -0.04 2.98 2.51 2hwf21 TYR 98 HD2 -0.06 0.22 0.13 -0.04 7.15 7.40 2hwf21 TYR 98 HE2 -0.03 -0.04 0.07 -0.04 6.85 6.81 2hwf21 HIS 99 H 0.06 0.14 -0.45 -0.55 8.41 7.61 2hwf21 HIS 99 HA 0.10 0.38 0.72 -0.75 4.63 5.07 2hwf21 HIS 99 HB2 -0.05 0.20 -0.06 -0.04 3.26 3.31 2hwf21 HIS 99 HB3 0.10 0.09 -0.15 -0.04 3.20 3.19 2hwf21 HIS 99 HD2 0.08 -0.27 -0.44 -0.04 6.97 6.30 2hwf21 HIS 99 HE1 -0.07 -0.04 -0.06 -0.04 7.75 7.54 2hwf21 PHE 100 H 0.29 0.37 0.25 -0.55 8.34 8.69 2hwf21 PHE 100 HA 0.04 0.05 0.61 -0.75 4.62 4.57 2hwf21 PHE 100 HB2 0.03 0.01 0.08 -0.04 3.15 3.23 2hwf21 PHE 100 HB3 0.06 -0.05 0.29 -0.04 3.06 3.31 2hwf21 PHE 100 HD2 0.04 -0.02 0.05 -0.04 7.28 7.31 2hwf21 PHE 100 HE2 0.04 -0.04 -0.01 -0.04 7.38 7.33 2hwf21 PHE 100 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2hwf21 LEU 101 H 0.04 0.31 0.29 -0.55 8.37 8.47 2hwf21 LEU 101 HA -0.26 0.23 0.64 -0.75 4.35 4.21 2hwf21 LEU 101 HB2 -0.08 -0.06 0.01 -0.04 1.64 1.46 2hwf21 LEU 101 HB3 -0.17 0.02 -0.11 -0.04 1.64 1.34 2hwf21 LEU 101 HG -0.52 -0.10 -0.06 -0.04 1.64 0.92 2hwf21 LEU 101 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 2hwf21 LEU 101 HD23 -0.64 0.09 -0.32 -0.04 0.89 -0.02 2hwf21 GLY 102 H -0.09 0.76 0.38 -0.55 8.43 8.93 2hwf21 GLY 102 HA2 -0.07 0.16 0.90 -0.51 4.01 4.49 2hwf21 GLY 102 HA3 0.12 -0.02 0.36 -0.51 4.01 3.96 2hwf21 ARG 103 H -0.56 0.74 0.43 -0.55 8.46 8.52 2hwf21 ARG 103 HA -0.58 0.06 0.70 -0.75 4.34 3.76 2hwf21 ARG 103 HB2 -0.94 0.05 0.24 -0.04 1.90 1.21 2hwf21 ARG 103 HB3 -0.48 -0.05 0.03 -0.04 1.80 1.26 2hwf21 ARG 103 HG2 -0.59 0.07 -0.53 -0.04 1.67 0.58 2hwf21 ARG 103 HG3 -1.07 -0.03 0.03 -0.04 1.67 0.55 2hwf21 ARG 103 HD2 -0.36 0.03 0.06 -0.04 3.22 2.91 2hwf21 ARG 103 HD3 -0.40 -0.03 0.02 -0.04 3.22 2.77 2hwf21 SER 104 H -0.40 0.23 0.18 -0.55 8.46 7.92 2hwf21 SER 104 HA -0.40 0.22 0.39 -0.75 4.49 3.94 2hwf21 SER 104 HB2 -0.21 0.02 0.09 -0.04 3.95 3.81 2hwf21 SER 104 HB3 -0.11 -0.06 -0.17 -0.04 3.93 3.55 2hwf21 GLY 105 H -0.38 0.55 0.23 -0.55 8.43 8.29 2hwf21 GLY 105 HA2 -0.19 0.18 0.76 -0.51 4.01 4.25 2hwf21 GLY 105 HA3 -0.22 0.00 0.34 -0.51 4.01 3.62 2hwf21 TYR 106 H -0.11 0.46 0.29 -0.55 8.29 8.38 2hwf21 TYR 106 HA -0.23 0.49 0.84 -0.75 4.56 4.91 2hwf21 TYR 106 HB2 -0.23 -0.02 -0.11 -0.04 3.06 2.66 2hwf21 TYR 106 HB3 -0.18 -0.04 -0.07 -0.04 2.98 2.65 2hwf21 TYR 106 HD2 -0.11 0.02 -0.21 -0.04 7.15 6.81 2hwf21 TYR 106 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.75 2hwf21 THR 107 H -0.07 0.26 0.22 -0.55 8.28 8.14 2hwf21 THR 107 HA -0.17 0.21 0.95 -0.75 4.39 4.63 2hwf21 THR 107 HB -0.16 -0.08 0.00 -0.04 4.32 4.04 2hwf21 THR 107 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 2hwf21 VAL 108 H -0.09 1.15 0.36 -0.55 8.24 9.10 2hwf21 VAL 108 HA -0.04 0.26 0.98 -0.75 4.13 4.58 2hwf21 VAL 108 HB -0.15 -0.09 0.13 -0.04 2.12 1.98 2hwf21 VAL 108 HG13 -0.19 0.00 -0.16 -0.04 0.97 0.58 2hwf21 VAL 108 HG23 -0.20 -0.00 -0.32 -0.04 0.95 0.39 2hwf21 HIS 109 H 0.02 0.67 0.24 -0.55 8.41 8.80 2hwf21 HIS 109 HA -0.10 0.26 1.10 -0.75 4.63 5.14 2hwf21 HIS 109 HB2 -0.18 -0.03 -0.09 -0.04 3.26 2.93 2hwf21 HIS 109 HB3 -0.34 -0.05 0.09 -0.04 3.20 2.86 2hwf21 HIS 109 HD2 -0.07 0.08 -0.07 -0.04 6.97 6.86 2hwf21 HIS 109 HE1 -0.09 0.04 -0.16 -0.04 7.75 7.50 2hwf21 VAL 110 H -0.28 0.81 0.30 -0.55 8.24 8.52 2hwf21 VAL 110 HA -0.31 0.24 1.02 -0.75 4.13 4.32 2hwf21 VAL 110 HB -0.20 -0.04 0.12 -0.04 2.12 1.97 2hwf21 VAL 110 HG13 -0.22 -0.00 -0.26 -0.04 0.97 0.45 2hwf21 VAL 110 HG23 -0.23 -0.01 -0.19 -0.04 0.95 0.48 2hwf21 GLN 111 H -0.30 0.00 0.31 -0.55 8.47 7.94 2hwf21 GLN 111 HA -0.21 0.15 0.77 -0.75 4.36 4.31 2hwf21 GLN 111 HB2 -0.12 -0.03 0.02 -0.04 2.15 1.98 2hwf21 GLN 111 HB3 -0.23 -0.00 -0.02 -0.04 2.02 1.72 2hwf21 GLN 111 HG2 -0.29 0.00 0.22 -0.04 2.40 2.29 2hwf21 GLN 111 HG3 -0.16 -0.12 0.08 -0.04 2.39 2.15 2hwf21 GLN 111 HE21 -0.16 -0.06 -0.14 -0.04 6.97 6.57 2hwf21 GLN 111 HE22 -0.22 0.22 -0.11 -0.04 7.69 7.54 2hwf21 CYS 112 H -0.05 0.53 0.11 -0.55 8.50 8.53 2hwf21 CYS 112 HA 0.02 0.11 0.46 -0.75 4.58 4.42 2hwf21 CYS 112 HB2 0.02 -0.00 0.06 -0.04 2.97 3.01 2hwf21 CYS 112 HB3 0.08 -0.06 -0.02 -0.04 2.97 2.93 2hwf21 ASN 113 H -0.00 0.08 0.12 -0.55 8.53 8.18 2hwf21 ASN 113 HA 0.01 0.26 0.98 -0.75 4.76 5.26 2hwf21 ASN 113 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 2hwf21 ASN 113 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.75 2hwf21 ASN 113 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 2hwf21 ASN 113 HD22 -0.04 0.08 -0.09 -0.04 7.74 7.65 2hwf21 ALA 114 H -0.07 0.59 0.28 -0.55 8.40 8.66 2hwf21 ALA 114 HA -0.26 0.07 0.46 -0.75 4.34 3.86 2hwf21 ALA 114 HB3 -0.43 0.04 -0.10 -0.04 1.41 0.88 2hwf21 SER 115 H -0.67 0.08 0.13 -0.55 8.46 7.45 2hwf21 SER 115 HA -0.02 0.25 0.76 -0.75 4.49 4.72 2hwf21 SER 115 HB2 0.17 0.04 0.13 -0.04 3.95 4.24 2hwf21 SER 115 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 2hwf21 LYS 116 H 0.10 0.16 0.15 -0.55 8.42 8.28 2hwf21 LYS 116 HA -0.00 0.28 0.50 -0.75 4.32 4.35 2hwf21 LYS 116 HB2 -0.21 0.02 0.16 -0.04 1.87 1.80 2hwf21 LYS 116 HB3 -0.05 0.00 0.18 -0.04 1.79 1.88 2hwf21 LYS 116 HG2 0.09 -0.09 0.15 -0.04 1.46 1.57 2hwf21 LYS 116 HG3 0.15 -0.01 -0.00 -0.04 1.46 1.55 2hwf21 LYS 116 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 2hwf21 LYS 116 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2hwf21 LYS 116 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.97 2hwf21 LYS 116 HE3 -0.03 0.00 0.09 -0.04 2.99 3.00 2hwf21 PHE 117 H 0.32 -0.12 -0.75 -0.55 8.34 7.23 2hwf21 PHE 117 HA 0.03 0.30 0.95 -0.75 4.62 5.15 2hwf21 PHE 117 HB2 0.09 -0.11 -0.00 -0.04 3.15 3.09 2hwf21 PHE 117 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 2hwf21 PHE 117 HD2 0.02 -0.06 -0.05 -0.04 7.28 7.15 2hwf21 PHE 117 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 2hwf21 PHE 117 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2hwf21 HIS 118 H 0.27 0.26 -0.13 -0.55 8.41 8.27 2hwf21 HIS 118 HA 0.00 0.16 0.69 -0.75 4.63 4.73 2hwf21 HIS 118 HB2 -0.01 0.27 0.08 -0.04 3.26 3.56 2hwf21 HIS 118 HB3 -0.08 0.01 -0.07 -0.04 3.20 3.02 2hwf21 HIS 118 HD2 -0.13 0.09 -0.07 -0.04 6.97 6.81 2hwf21 HIS 118 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 2hwf21 GLN 119 H -0.02 0.23 0.15 -0.55 8.47 8.29 2hwf21 GLN 119 HA 0.03 0.01 0.62 -0.75 4.36 4.27 2hwf21 GLN 119 HB2 0.00 0.06 -0.07 -0.04 2.15 2.10 2hwf21 GLN 119 HB3 -0.01 0.16 -0.04 -0.04 2.02 2.09 2hwf21 GLN 119 HG2 0.01 0.05 -0.14 -0.04 2.40 2.28 2hwf21 GLN 119 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.26 2hwf21 GLN 119 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2hwf21 GLN 119 HE22 0.01 0.07 -0.07 -0.04 7.69 7.66 2hwf21 GLY 120 H 0.08 0.27 0.17 -0.55 8.43 8.40 2hwf21 GLY 120 HA2 0.17 0.30 0.17 -0.51 4.01 4.15 2hwf21 GLY 120 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2hwf21 THR 121 H 0.60 0.54 0.20 -0.55 8.28 9.07 2hwf21 THR 121 HA 0.29 0.16 0.64 -0.75 4.39 4.73 2hwf21 THR 121 HB 0.19 -0.12 0.16 -0.04 4.32 4.50 2hwf21 THR 121 HG23 0.11 -0.00 -0.13 -0.04 1.22 1.16 2hwf21 LEU 122 H 0.21 0.24 0.08 -0.55 8.37 8.36 2hwf21 LEU 122 HA -0.02 0.25 0.88 -0.75 4.35 4.71 2hwf21 LEU 122 HB2 -0.07 -0.00 0.04 -0.04 1.64 1.57 2hwf21 LEU 122 HB3 -0.17 0.05 -0.24 -0.04 1.64 1.25 2hwf21 LEU 122 HG -1.61 -0.04 -0.28 -0.04 1.64 -0.33 2hwf21 LEU 122 HD13 -0.42 0.02 -0.17 -0.04 0.93 0.33 2hwf21 LEU 122 HD23 -0.51 0.01 -0.31 -0.04 0.89 0.03 2hwf21 LEU 123 H 0.07 0.66 0.20 -0.55 8.37 8.75 2hwf21 LEU 123 HA -0.28 0.12 0.83 -0.75 4.35 4.26 2hwf21 LEU 123 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 2hwf21 LEU 123 HB3 0.05 0.08 0.13 -0.04 1.64 1.86 2hwf21 LEU 123 HG -0.18 0.06 -0.63 -0.04 1.64 0.85 2hwf21 LEU 123 HD13 -0.80 0.02 -0.12 -0.04 0.93 -0.01 2hwf21 LEU 123 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 2hwf21 VAL 124 H -0.20 0.85 0.44 -0.55 8.24 8.79 2hwf21 VAL 124 HA -0.07 0.32 0.97 -0.75 4.13 4.59 2hwf21 VAL 124 HB -0.09 0.01 0.00 -0.04 2.12 2.00 2hwf21 VAL 124 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.69 2hwf21 VAL 124 HG23 -0.10 -0.01 -0.33 -0.04 0.95 0.47 2hwf21 ALA 125 H -0.06 0.56 0.36 -0.55 8.40 8.71 2hwf21 ALA 125 HA -0.04 0.22 0.81 -0.75 4.34 4.57 2hwf21 ALA 125 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.20 2hwf21 MET 126 H -0.06 0.60 0.31 -0.55 8.47 8.77 2hwf21 MET 126 HA -0.05 0.21 0.97 -0.75 4.52 4.90 2hwf21 MET 126 HB2 -0.41 0.01 0.08 -0.04 2.15 1.79 2hwf21 MET 126 HB3 -0.56 -0.07 0.02 -0.04 2.03 1.38 2hwf21 MET 126 HG2 -0.17 -0.12 -0.69 -0.04 2.63 1.61 2hwf21 MET 126 HG3 -0.32 -0.02 -0.15 -0.04 2.56 2.04 2hwf21 MET 126 HE3 -0.12 0.07 -0.19 -0.04 2.10 1.82 2hwf21 ILE 127 H 0.28 0.33 0.34 -0.55 8.25 8.65 2hwf21 ILE 127 HA -0.16 0.18 0.93 -0.75 4.18 4.39 2hwf21 ILE 127 HB -0.50 -0.11 0.04 -0.04 1.89 1.27 2hwf21 ILE 127 HG12 -0.75 0.19 -0.36 -0.04 1.49 0.53 2hwf21 ILE 127 HG13 -0.42 -0.02 -0.50 -0.04 1.21 0.23 2hwf21 ILE 127 HG23 -1.18 0.08 -0.27 -0.04 0.93 -0.49 2hwf21 ILE 127 HD13 -0.97 -0.02 -0.14 -0.04 0.88 -0.29 2hwf21 PRO 128 HA -0.84 0.21 0.59 -0.51 4.44 3.90 2hwf21 PRO 128 HB2 -0.32 0.01 0.06 -0.04 2.28 1.99 2hwf21 PRO 128 HB3 -0.83 -0.01 0.10 -0.04 2.02 1.24 2hwf21 PRO 128 HG2 0.12 0.07 0.07 -0.04 2.03 2.24 2hwf21 PRO 128 HG3 0.24 0.03 0.07 -0.04 2.03 2.32 2hwf21 PRO 128 HD2 0.17 0.15 0.25 -0.04 3.68 4.20 2hwf21 PRO 128 HD3 0.43 0.11 0.13 -0.04 3.65 4.27 2hwf21 GLU 129 H -0.29 0.22 0.28 -0.55 8.60 8.27 2hwf21 GLU 129 HA -0.08 0.03 0.42 -0.75 4.29 3.91 2hwf21 GLU 129 HB2 -0.07 0.04 0.05 -0.04 2.09 2.08 2hwf21 GLU 129 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.97 2hwf21 GLU 129 HG2 -0.16 -0.05 0.07 -0.04 2.34 2.15 2hwf21 GLU 129 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 2hwf21 HIS 130 H -0.06 0.13 -0.09 -0.55 8.41 7.85 2hwf21 HIS 130 HA -0.21 0.23 0.67 -0.75 4.63 4.57 2hwf21 HIS 130 HB2 -0.28 0.06 -0.03 -0.04 3.26 2.97 2hwf21 HIS 130 HB3 -0.33 -0.08 0.15 -0.04 3.20 2.90 2hwf21 HIS 130 HD2 -0.21 0.09 -0.10 -0.04 6.97 6.71 2hwf21 HIS 130 HE1 -0.48 0.00 -0.08 -0.04 7.75 7.15 2hwf21 GLN 131 H -0.05 0.33 -0.24 -0.55 8.47 7.97 2hwf21 GLN 131 HA -0.15 -0.01 0.40 -0.75 4.36 3.84 2hwf21 GLN 131 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.10 2hwf21 GLN 131 HB3 -0.08 0.03 0.14 -0.04 2.02 2.07 2hwf21 GLN 131 HG2 -0.08 0.10 -0.02 -0.04 2.40 2.36 2hwf21 GLN 131 HG3 -0.08 -0.04 0.02 -0.04 2.39 2.25 2hwf21 GLN 131 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 2hwf21 GLN 131 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 2hwf21 LEU 132 H -0.27 0.08 0.26 -0.55 8.37 7.90 2hwf21 LEU 132 HA -0.30 0.19 0.47 -0.75 4.35 3.96 2hwf21 LEU 132 HB2 -0.17 -0.09 0.06 -0.04 1.64 1.39 2hwf21 LEU 132 HB3 -0.16 0.01 0.19 -0.04 1.64 1.63 2hwf21 LEU 132 HG -0.56 0.24 0.15 -0.04 1.64 1.43 2hwf21 LEU 132 HD13 -0.52 -0.03 0.03 -0.04 0.93 0.37 2hwf21 LEU 132 HD23 -0.80 -0.01 -0.05 -0.04 0.89 -0.00 2hwf21 ALA 133 H -0.09 0.59 0.37 -0.55 8.40 8.72 2hwf21 ALA 133 HA -0.06 0.13 0.85 -0.75 4.34 4.50 2hwf21 ALA 133 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.28 2hwf21 SER 134 H -0.04 0.21 0.11 -0.55 8.46 8.20 2hwf21 SER 134 HA -0.00 0.08 0.75 -0.75 4.49 4.56 2hwf21 SER 134 HB2 0.01 0.17 0.00 -0.04 3.95 4.10 2hwf21 SER 134 HB3 -0.00 -0.07 -0.16 -0.04 3.93 3.66 2hwf21 ALA 135 H 0.00 0.49 0.08 -0.55 8.40 8.43 2hwf21 ALA 135 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 2hwf21 ALA 135 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 2hwf21 LYS 136 H 0.01 0.09 -0.41 -0.55 8.42 7.56 2hwf21 LYS 136 HA 0.04 0.03 0.80 -0.75 4.32 4.44 2hwf21 LYS 136 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 2hwf21 LYS 136 HB3 0.04 0.07 -0.05 -0.04 1.79 1.81 2hwf21 LYS 136 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.33 2hwf21 LYS 136 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2hwf21 LYS 136 HD2 0.02 0.00 0.05 -0.04 1.69 1.73 2hwf21 LYS 136 HD3 0.05 -0.09 0.23 -0.04 1.68 1.83 2hwf21 LYS 136 HE2 0.03 0.04 0.09 -0.04 2.99 3.11 2hwf21 LYS 136 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2hwf21 HIS 137 H 0.13 0.06 0.11 -0.55 8.41 8.17 2hwf21 HIS 137 HA -0.01 0.12 0.48 -0.75 4.63 4.47 2hwf21 HIS 137 HB2 -0.00 0.02 0.10 -0.04 3.26 3.34 2hwf21 HIS 137 HB3 -0.00 -0.04 0.12 -0.04 3.20 3.24 2hwf21 HIS 137 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2hwf21 HIS 137 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2hwf21 GLY 138 H -0.17 0.24 0.24 -0.55 8.43 8.20 2hwf21 GLY 138 HA2 0.19 0.00 0.28 -0.51 4.01 3.98 2hwf21 GLY 138 HA3 0.11 0.12 0.79 -0.51 4.01 4.52 2hwf21 SER 139 H 0.03 0.14 0.10 -0.55 8.46 8.19 2hwf21 SER 139 HA -0.01 0.19 0.65 -0.75 4.49 4.57 2hwf21 SER 139 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2hwf21 SER 139 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2hwf21 VAL 140 H 0.02 0.10 -0.20 -0.55 8.24 7.60 2hwf21 VAL 140 HA 0.01 0.06 0.72 -0.75 4.13 4.17 2hwf21 VAL 140 HB 0.02 0.04 -0.02 -0.04 2.12 2.12 2hwf21 VAL 140 HG13 0.02 0.04 -0.02 -0.04 0.97 0.96 2hwf21 VAL 140 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 2hwf21 THR 141 H 0.01 0.10 0.14 -0.55 8.28 7.97 2hwf21 THR 141 HA -0.01 0.06 0.52 -0.75 4.39 4.20 2hwf21 THR 141 HB -0.01 0.07 0.04 -0.04 4.32 4.38 2hwf21 THR 141 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2hwf21 ALA 142 H -0.01 0.10 -0.01 -0.55 8.40 7.93 2hwf21 ALA 142 HA 0.03 0.13 0.09 -0.75 4.34 3.83 2hwf21 ALA 142 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.29 2hwf21 GLY 143 H 0.06 0.75 0.29 -0.55 8.43 8.99 2hwf21 GLY 143 HA2 0.09 0.07 0.44 -0.51 4.01 4.10 2hwf21 GLY 143 HA3 0.09 -0.07 0.28 -0.51 4.01 3.80 2hwf21 TYR 144 H 0.21 0.12 0.11 -0.55 8.29 8.17 2hwf21 TYR 144 HA 0.17 0.20 0.46 -0.75 4.56 4.63 2hwf21 TYR 144 HB2 0.02 0.06 0.13 -0.04 3.06 3.23 2hwf21 TYR 144 HB3 -0.00 -0.14 0.22 -0.04 2.98 3.02 2hwf21 TYR 144 HD2 -0.08 -0.03 -0.08 -0.04 7.15 6.92 2hwf21 TYR 144 HE2 -0.26 0.01 -0.07 -0.04 6.85 6.49 2hwf21 LYS 145 H 0.33 0.10 0.07 -0.55 8.42 8.36 2hwf21 LYS 145 HA 0.28 0.17 0.27 -0.75 4.32 4.27 2hwf21 LYS 145 HB2 0.13 -0.10 0.08 -0.04 1.87 1.95 2hwf21 LYS 145 HB3 0.11 0.05 0.01 -0.04 1.79 1.91 2hwf21 LYS 145 HG2 0.16 0.13 0.08 -0.04 1.46 1.79 2hwf21 LYS 145 HG3 0.07 -0.03 0.08 -0.04 1.46 1.53 2hwf21 LYS 145 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2hwf21 LYS 145 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 2hwf21 LYS 145 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 2hwf21 LYS 145 HE3 0.07 0.13 0.06 -0.04 2.99 3.21 2hwf21 LEU 146 H 0.18 0.16 -1.27 -0.55 8.37 6.89 2hwf21 LEU 146 HA 0.11 0.26 0.98 -0.75 4.35 4.95 2hwf21 LEU 146 HB2 0.12 0.02 0.07 -0.04 1.64 1.82 2hwf21 LEU 146 HB3 0.08 0.00 0.01 -0.04 1.64 1.69 2hwf21 LEU 146 HG 0.10 0.07 -0.12 -0.04 1.64 1.65 2hwf21 LEU 146 HD13 0.07 0.01 -0.22 -0.04 0.93 0.74 2hwf21 LEU 146 HD23 0.07 -0.05 -0.24 -0.04 0.89 0.63 2hwf21 THR 147 H 0.19 1.21 0.29 -0.55 8.28 9.42 2hwf21 THR 147 HA 0.42 0.19 0.99 -0.75 4.39 5.24 2hwf21 THR 147 HB -0.13 -0.05 0.19 -0.04 4.32 4.29 2hwf21 THR 147 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2hwf21 HIS 148 H 0.21 0.04 -0.51 -0.55 8.41 7.60 2hwf21 HIS 148 HA 0.08 0.15 0.71 -0.75 4.63 4.81 2hwf21 HIS 148 HB2 0.07 -0.07 -0.18 -0.04 3.26 3.03 2hwf21 HIS 148 HB3 0.10 0.04 0.07 -0.04 3.20 3.37 2hwf21 HIS 148 HD2 -0.04 -0.00 -0.06 -0.04 6.97 6.82 2hwf21 HIS 148 HE1 -0.80 -0.01 -0.07 -0.04 7.75 6.83 2hwf21 PRO 149 HA 0.05 0.08 0.40 -0.51 4.44 4.46 2hwf21 PRO 149 HB2 -0.13 0.08 -0.11 -0.04 2.28 2.08 2hwf21 PRO 149 HB3 -0.12 0.05 -0.05 -0.04 2.02 1.85 2hwf21 PRO 149 HG2 -0.07 -0.06 -0.12 -0.04 2.03 1.74 2hwf21 PRO 149 HG3 -0.32 0.09 -0.17 -0.04 2.03 1.58 2hwf21 PRO 149 HD2 0.22 0.22 -0.65 -0.04 3.68 3.43 2hwf21 PRO 149 HD3 0.20 0.02 -0.66 -0.04 3.65 3.16 2hwf21 GLY 150 H 0.14 0.09 -0.02 -0.55 8.43 8.09 2hwf21 GLY 150 HA2 0.16 0.21 0.21 -0.51 4.01 4.08 2hwf21 GLY 150 HA3 0.13 0.21 0.93 -0.51 4.01 4.77 2hwf21 GLU 151 H 0.13 0.17 0.19 -0.55 8.60 8.55 2hwf21 GLU 151 HA 0.19 0.10 0.40 -0.75 4.29 4.23 2hwf21 GLU 151 HB2 0.12 -0.13 -0.01 -0.04 2.09 2.04 2hwf21 GLU 151 HB3 0.07 0.05 0.17 -0.04 1.99 2.25 2hwf21 GLU 151 HG2 0.09 0.00 0.19 -0.04 2.34 2.58 2hwf21 GLU 151 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 2hwf21 ALA 152 H 0.13 0.07 -0.23 -0.55 8.40 7.82 2hwf21 ALA 152 HA 0.16 -0.00 0.34 -0.75 4.34 4.08 2hwf21 ALA 152 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2hwf21 GLY 153 H 0.04 0.37 -0.42 -0.55 8.43 7.87 2hwf21 GLY 153 HA2 -0.66 -0.06 0.42 -0.51 4.01 3.20 2hwf21 GLY 153 HA3 -1.43 0.05 0.32 -0.51 4.01 2.45 2hwf21 ARG 154 H -1.05 0.57 0.42 -0.55 8.46 7.84 2hwf21 ARG 154 HA -0.51 0.17 0.74 -0.75 4.34 3.98 2hwf21 ARG 154 HB2 -1.58 0.02 -0.10 -0.04 1.90 0.20 2hwf21 ARG 154 HB3 -2.47 -0.04 -0.02 -0.04 1.80 -0.77 2hwf21 ARG 154 HG2 -0.39 0.01 0.11 -0.04 1.67 1.36 2hwf21 ARG 154 HG3 -0.50 0.14 0.03 -0.04 1.67 1.30 2hwf21 ARG 154 HD2 -0.50 0.02 -0.11 -0.04 3.22 2.59 2hwf21 ARG 154 HD3 -0.31 -0.28 0.15 -0.04 3.22 2.73 2hwf21 ASP 155 H -0.37 0.20 0.17 -0.55 8.40 7.85 2hwf21 ASP 155 HA -0.19 0.02 0.43 -0.75 4.63 4.15 2hwf21 ASP 155 HB2 -0.05 0.01 0.06 -0.04 2.71 2.68 2hwf21 ASP 155 HB3 -0.13 0.14 0.57 -0.04 2.70 3.24 2hwf21 VAL 156 H -0.28 0.59 0.32 -0.55 8.24 8.32 2hwf21 VAL 156 HA -0.73 0.01 0.35 -0.75 4.13 3.01 2hwf21 VAL 156 HB -0.15 0.29 0.50 -0.04 2.12 2.72 2hwf21 VAL 156 HG13 -0.10 0.01 -0.05 -0.04 0.97 0.79 2hwf21 VAL 156 HG23 -0.02 -0.01 -0.36 -0.04 0.95 0.51 2hwf21 SER 157 H -0.18 0.33 -0.85 -0.55 8.46 7.20 2hwf21 SER 157 HA -0.13 0.01 0.30 -0.75 4.49 3.91 2hwf21 SER 157 HB2 -0.14 0.01 0.32 -0.04 3.95 4.09 2hwf21 SER 157 HB3 -0.15 0.06 0.27 -0.04 3.93 4.06 2hwf21 GLN 158 H -0.10 0.11 0.11 -0.55 8.47 8.04 2hwf21 GLN 158 HA -0.07 0.28 1.21 -0.75 4.36 5.02 2hwf21 GLN 158 HB2 -0.09 0.20 0.13 -0.04 2.15 2.35 2hwf21 GLN 158 HB3 -0.08 0.00 0.05 -0.04 2.02 1.96 2hwf21 GLN 158 HG2 -0.04 0.20 0.17 -0.04 2.40 2.69 2hwf21 GLN 158 HG3 -0.05 -0.18 0.30 -0.04 2.39 2.42 2hwf21 GLN 158 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 2hwf21 GLN 158 HE22 -0.04 0.02 0.06 -0.04 7.69 7.68 2hwf21 GLU 159 H -0.04 0.17 0.22 -0.55 8.60 8.41 2hwf21 GLU 159 HA -0.03 0.08 0.69 -0.75 4.29 4.28 2hwf21 GLU 159 HB2 -0.03 0.00 0.16 -0.04 2.09 2.18 2hwf21 GLU 159 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.90 2hwf21 GLU 159 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 2hwf21 GLU 159 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 2hwf21 ARG 160 H -0.02 0.23 0.19 -0.55 8.46 8.32 2hwf21 ARG 160 HA -0.01 0.03 0.48 -0.75 4.34 4.09 2hwf21 ARG 160 HB2 -0.00 0.09 -0.09 -0.04 1.90 1.86 2hwf21 ARG 160 HB3 -0.02 0.11 0.05 -0.04 1.80 1.90 2hwf21 ARG 160 HG2 -0.03 -0.30 -1.28 -0.04 1.67 0.02 2hwf21 ARG 160 HG3 -0.02 0.04 -0.18 -0.04 1.67 1.48 2hwf21 ARG 160 HD2 -0.04 0.01 -0.16 -0.04 3.22 2.99 2hwf21 ARG 160 HD3 -0.01 0.02 -0.11 -0.04 3.22 3.07 2hwf21 ASP 161 H 0.00 0.13 0.16 -0.55 8.40 8.15 2hwf21 ASP 161 HA 0.00 0.06 0.38 -0.75 4.63 4.32 2hwf21 ASP 161 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 2hwf21 ASP 161 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 2hwf21 ALA 162 H 0.00 0.15 0.24 -0.55 8.40 8.25 2hwf21 ALA 162 HA 0.01 0.25 0.62 -0.75 4.34 4.47 2hwf21 ALA 162 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2hwf21 SER 163 H 0.01 -0.08 -0.27 -0.55 8.46 7.57 2hwf21 SER 163 HA 0.01 0.15 0.42 -0.75 4.49 4.31 2hwf21 SER 163 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2hwf21 SER 163 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 2hwf21 LEU 164 H 0.02 0.06 -0.40 -0.55 8.37 7.50 2hwf21 LEU 164 HA 0.03 0.06 0.56 -0.75 4.35 4.24 2hwf21 LEU 164 HB2 0.02 0.16 0.01 -0.04 1.64 1.79 2hwf21 LEU 164 HB3 0.04 0.02 -0.19 -0.04 1.64 1.47 2hwf21 LEU 164 HG 0.03 0.04 -0.05 -0.04 1.64 1.62 2hwf21 LEU 164 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 2hwf21 LEU 164 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.81 2hwf21 ARG 165 H 0.03 0.12 0.04 -0.55 8.46 8.10 2hwf21 ARG 165 HA 0.03 0.14 0.28 -0.75 4.34 4.04 2hwf21 ARG 165 HB2 0.04 -0.13 0.19 -0.04 1.90 1.96 2hwf21 ARG 165 HB3 0.03 0.19 -0.05 -0.04 1.80 1.92 2hwf21 ARG 165 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 2hwf21 ARG 165 HG3 0.03 -0.09 0.12 -0.04 1.67 1.69 2hwf21 ARG 165 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2hwf21 ARG 165 HD3 0.05 -0.15 0.04 -0.04 3.22 3.11 2hwf21 GLN 166 H 0.03 0.62 0.18 -0.55 8.47 8.76 2hwf21 GLN 166 HA 0.06 0.05 0.49 -0.75 4.36 4.21 2hwf21 GLN 166 HB2 0.03 0.09 -0.07 -0.04 2.15 2.16 2hwf21 GLN 166 HB3 0.02 -0.05 0.13 -0.04 2.02 2.09 2hwf21 GLN 166 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.30 2hwf21 GLN 166 HG3 0.03 0.15 -0.06 -0.04 2.39 2.47 2hwf21 GLN 166 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 2hwf21 GLN 166 HE22 0.02 0.29 0.02 -0.04 7.69 7.98 2hwf21 PRO 167 HA 0.02 0.19 0.47 -0.51 4.44 4.62 2hwf21 PRO 167 HB2 0.14 0.09 0.06 -0.04 2.28 2.53 2hwf21 PRO 167 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 2hwf21 PRO 167 HG2 0.23 0.00 -0.13 -0.04 2.03 2.09 2hwf21 PRO 167 HG3 0.30 0.13 -0.02 -0.04 2.03 2.40 2hwf21 PRO 167 HD2 0.09 0.07 0.14 -0.04 3.68 3.94 2hwf21 PRO 167 HD3 0.10 0.14 0.15 -0.04 3.65 4.00 2hwf21 SER 168 H 0.01 0.50 0.27 -0.55 8.46 8.70 2hwf21 SER 168 HA -0.05 -0.06 0.66 -0.75 4.49 4.28 2hwf21 SER 168 HB2 -0.06 0.07 -0.18 -0.04 3.95 3.73 2hwf21 SER 168 HB3 -0.07 0.16 0.19 -0.04 3.93 4.18 2hwf21 ASP 169 H -0.06 0.24 0.20 -0.55 8.40 8.23 2hwf21 ASP 169 HA -0.05 0.10 0.42 -0.75 4.63 4.34 2hwf21 ASP 169 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.73 2hwf21 ASP 169 HB3 -0.07 -0.02 0.13 -0.04 2.70 2.69 2hwf21 ASP 170 H -0.23 -0.10 -0.35 -0.55 8.40 7.18 2hwf21 ASP 170 HA -0.13 0.05 0.46 -0.75 4.63 4.26 2hwf21 ASP 170 HB2 -0.18 -0.02 0.06 -0.04 2.71 2.54 2hwf21 ASP 170 HB3 -0.29 -0.11 -0.08 -0.04 2.70 2.18 2hwf21 SER 171 H -0.05 0.17 0.19 -0.55 8.46 8.22 2hwf21 SER 171 HA -0.22 0.19 0.68 -0.75 4.49 4.39 2hwf21 SER 171 HB2 0.21 0.11 -0.01 -0.04 3.95 4.21 2hwf21 SER 171 HB3 0.06 0.04 0.18 -0.04 3.93 4.17 2hwf21 TRP 172 H 0.41 0.19 0.13 -0.55 7.97 8.15 2hwf21 TRP 172 HA 0.09 0.12 0.41 -0.75 4.62 4.48 2hwf21 TRP 172 HB2 0.04 0.07 0.13 -0.04 3.23 3.44 2hwf21 TRP 172 HB3 0.03 0.06 0.16 -0.04 3.23 3.44 2hwf21 TRP 172 HD1 -0.02 -0.05 0.04 -0.04 7.22 7.14 2hwf21 TRP 172 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 2hwf21 TRP 172 HE3 0.03 0.02 -0.07 -0.04 7.59 7.53 2hwf21 TRP 172 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 2hwf21 TRP 172 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 2hwf21 TRP 172 HH2 0.01 0.02 -0.06 -0.04 7.19 7.13 2hwf21 LEU 173 H -0.50 0.04 -0.85 -0.55 8.37 6.51 2hwf21 LEU 173 HA -0.49 0.15 0.52 -0.75 4.35 3.78 2hwf21 LEU 173 HB2 -0.87 -0.00 -0.10 -0.04 1.64 0.62 2hwf21 LEU 173 HB3 -0.46 -0.04 0.02 -0.04 1.64 1.12 2hwf21 LEU 173 HG -2.78 -0.00 -0.18 -0.04 1.64 -1.36 2hwf21 LEU 173 HD13 -0.45 0.02 -0.08 -0.04 0.93 0.38 2hwf21 LEU 173 HD23 -0.72 0.05 -0.17 -0.04 0.89 0.02 2hwf21 ASN 174 H 0.08 1.08 0.01 -0.55 8.53 9.15 2hwf21 ASN 174 HA 0.33 0.10 0.36 -0.75 4.76 4.80 2hwf21 ASN 174 HB2 0.05 0.32 -0.39 -0.04 2.88 2.83 2hwf21 ASN 174 HB3 0.15 -0.05 0.19 -0.04 2.79 3.04 2hwf21 ASN 174 HD21 0.11 -0.32 -0.17 -0.04 7.03 6.61 2hwf21 ASN 174 HD22 0.08 0.67 -0.34 -0.04 7.74 8.12 2hwf21 PHE 175 H 0.02 -0.00 -0.36 -0.55 8.34 7.45 2hwf21 PHE 175 HA -0.10 0.00 0.32 -0.75 4.62 4.09 2hwf21 PHE 175 HB2 -0.20 0.32 0.17 -0.04 3.15 3.39 2hwf21 PHE 175 HB3 -0.17 -0.05 0.15 -0.04 3.06 2.95 2hwf21 PHE 175 HD2 0.09 -0.25 -0.31 -0.04 7.28 6.76 2hwf21 PHE 175 HE2 0.32 -0.06 -0.10 -0.04 7.38 7.50 2hwf21 PHE 175 HZ 0.19 -0.02 -0.21 -0.04 7.32 7.24 2hwf21 ASP 176 H 0.07 0.00 -1.21 -0.55 8.40 6.71 2hwf21 ASP 176 HA -0.08 0.13 0.66 -0.75 4.63 4.58 2hwf21 ASP 176 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 2hwf21 ASP 176 HB3 -0.16 0.03 -0.23 -0.04 2.70 2.30 2hwf21 GLY 177 H -0.07 0.04 -0.15 -0.55 8.43 7.70 2hwf21 GLY 177 HA2 -0.21 -0.16 0.31 -0.51 4.01 3.45 2hwf21 GLY 177 HA3 -0.11 0.09 0.48 -0.51 4.01 3.96 2hwf21 THR 178 H -0.07 0.72 0.07 -0.55 8.28 8.44 2hwf21 THR 178 HA -0.01 0.03 0.50 -0.75 4.39 4.16 2hwf21 THR 178 HB 0.06 -0.02 -0.15 -0.04 4.32 4.17 2hwf21 THR 178 HG23 0.04 0.05 -0.22 -0.04 1.22 1.05 2hwf21 LEU 179 H 0.01 0.13 0.02 -0.55 8.37 7.98 2hwf21 LEU 179 HA 0.07 0.18 0.47 -0.75 4.35 4.32 2hwf21 LEU 179 HB2 0.08 -0.05 0.09 -0.04 1.64 1.71 2hwf21 LEU 179 HB3 0.14 0.10 0.00 -0.04 1.64 1.84 2hwf21 LEU 179 HG 0.08 -0.05 0.05 -0.04 1.64 1.68 2hwf21 LEU 179 HD13 0.11 0.00 0.00 -0.04 0.93 1.00 2hwf21 LEU 179 HD23 0.38 0.02 0.01 -0.04 0.89 1.26 2hwf21 LEU 180 H 0.11 0.45 0.20 -0.55 8.37 8.58 2hwf21 LEU 180 HA 0.10 -0.03 0.38 -0.75 4.35 4.04 2hwf21 LEU 180 HB2 0.17 0.06 0.06 -0.04 1.64 1.89 2hwf21 LEU 180 HB3 0.20 0.01 0.18 -0.04 1.64 1.99 2hwf21 LEU 180 HG 0.15 -0.00 -0.37 -0.04 1.64 1.37 2hwf21 LEU 180 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.88 2hwf21 LEU 180 HD23 0.20 0.00 -0.10 -0.04 0.89 0.95 2hwf21 GLY 181 H 0.06 -0.19 0.28 -0.55 8.43 8.03 2hwf21 GLY 181 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 2hwf21 GLY 181 HA3 0.09 0.30 0.87 -0.51 4.01 4.76 2hwf21 ASN 182 H 0.05 0.33 0.17 -0.55 8.53 8.54 2hwf21 ASN 182 HA 0.01 0.19 0.74 -0.75 4.76 4.95 2hwf21 ASN 182 HB2 0.03 0.16 -0.07 -0.04 2.88 2.96 2hwf21 ASN 182 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 2hwf21 ASN 182 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.95 2hwf21 ASN 182 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 2hwf21 LEU 183 H 0.03 -0.38 0.20 -0.55 8.37 7.67 2hwf21 LEU 183 HA 0.19 0.20 0.41 -0.75 4.35 4.40 2hwf21 LEU 183 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 2hwf21 LEU 183 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2hwf21 LEU 183 HG 0.04 0.07 -0.14 -0.04 1.64 1.57 2hwf21 LEU 183 HD13 0.20 0.03 -0.00 -0.04 0.93 1.12 2hwf21 LEU 183 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2hwf21 LEU 184 H -0.06 0.02 -0.65 -0.55 8.37 7.14 2hwf21 LEU 184 HA -0.51 0.16 0.24 -0.75 4.35 3.49 2hwf21 LEU 184 HB2 -0.05 0.07 -0.10 -0.04 1.64 1.52 2hwf21 LEU 184 HB3 -0.02 0.05 -0.00 -0.04 1.64 1.63 2hwf21 LEU 184 HG -1.05 0.04 -0.06 -0.04 1.64 0.52 2hwf21 LEU 184 HD13 -0.26 -0.03 -0.21 -0.04 0.93 0.39 2hwf21 LEU 184 HD23 0.15 0.02 -0.03 -0.04 0.89 0.98 2hwf21 ILE 185 H -0.09 0.14 -0.94 -0.55 8.25 6.81 2hwf21 ILE 185 HA -0.02 0.01 0.41 -0.75 4.18 3.83 2hwf21 ILE 185 HB -0.13 0.01 0.04 -0.04 1.89 1.77 2hwf21 ILE 185 HG12 -0.18 -0.02 -0.00 -0.04 1.49 1.24 2hwf21 ILE 185 HG13 -0.14 -0.01 0.03 -0.04 1.21 1.05 2hwf21 ILE 185 HG23 -0.64 -0.02 -0.02 -0.04 0.93 0.21 2hwf21 ILE 185 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 2hwf21 PHE 186 H -0.00 0.37 -0.07 -0.55 8.34 8.09 2hwf21 PHE 186 HA 0.10 0.02 0.61 -0.75 4.62 4.59 2hwf21 PHE 186 HB2 -0.02 0.01 0.13 -0.04 3.15 3.24 2hwf21 PHE 186 HB3 0.05 0.37 0.33 -0.04 3.06 3.77 2hwf21 PHE 186 HD2 0.04 0.01 0.11 -0.04 7.28 7.40 2hwf21 PHE 186 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.26 2hwf21 PHE 186 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2hwf21 PRO 187 HA -0.09 -0.00 0.55 -0.51 4.44 4.39 2hwf21 PRO 187 HB2 -0.29 -0.03 0.14 -0.04 2.28 2.06 2hwf21 PRO 187 HB3 -0.26 -0.04 0.15 -0.04 2.02 1.83 2hwf21 PRO 187 HG2 -0.53 -0.02 0.11 -0.04 2.03 1.55 2hwf21 PRO 187 HG3 -0.55 0.06 0.13 -0.04 2.03 1.63 2hwf21 PRO 187 HD2 0.13 0.14 0.22 -0.04 3.68 4.13 2hwf21 PRO 187 HD3 0.32 0.11 0.30 -0.04 3.65 4.34 2hwf21 HIS 188 H -0.20 0.18 0.25 -0.55 8.41 8.10 2hwf21 HIS 188 HA -0.13 0.05 0.49 -0.75 4.63 4.28 2hwf21 HIS 188 HB2 -0.21 0.13 0.25 -0.04 3.26 3.40 2hwf21 HIS 188 HB3 -0.08 0.13 -0.31 -0.04 3.20 2.90 2hwf21 HIS 188 HD2 -0.37 -0.14 -0.22 -0.04 6.97 6.20 2hwf21 HIS 188 HE1 0.02 0.05 0.05 -0.04 7.75 7.83 2hwf21 GLN 189 H -0.03 0.66 0.40 -0.55 8.47 8.96 2hwf21 GLN 189 HA 0.02 0.02 0.45 -0.75 4.36 4.10 2hwf21 GLN 189 HB2 0.04 -0.03 0.26 -0.04 2.15 2.38 2hwf21 GLN 189 HB3 -0.06 0.13 0.33 -0.04 2.02 2.38 2hwf21 GLN 189 HG2 -0.07 -0.03 -0.37 -0.04 2.40 1.88 2hwf21 GLN 189 HG3 -0.03 -0.04 -0.11 -0.04 2.39 2.17 2hwf21 GLN 189 HE21 -0.00 0.19 -0.11 -0.04 6.97 7.00 2hwf21 GLN 189 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 2hwf21 PHE 190 H 0.27 0.14 0.24 -0.55 8.34 8.43 2hwf21 PHE 190 HA 0.04 0.35 1.14 -0.75 4.62 5.40 2hwf21 PHE 190 HB2 0.07 -0.06 0.03 -0.04 3.15 3.14 2hwf21 PHE 190 HB3 0.07 -0.10 0.07 -0.04 3.06 3.05 2hwf21 PHE 190 HD2 0.09 -0.01 -0.20 -0.04 7.28 7.12 2hwf21 PHE 190 HE2 0.09 0.03 -0.08 -0.04 7.38 7.37 2hwf21 PHE 190 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2hwf21 ILE 191 H 0.26 0.38 0.18 -0.55 8.25 8.52 2hwf21 ILE 191 HA 0.11 0.17 0.67 -0.75 4.18 4.37 2hwf21 ILE 191 HB 0.09 -0.09 0.05 -0.04 1.89 1.90 2hwf21 ILE 191 HG12 0.03 0.17 -0.74 -0.04 1.49 0.91 2hwf21 ILE 191 HG13 -0.02 -0.02 -0.34 -0.04 1.21 0.79 2hwf21 ILE 191 HG23 0.09 0.01 -0.32 -0.04 0.93 0.67 2hwf21 ILE 191 HD13 -0.06 -0.02 -0.37 -0.04 0.88 0.38 2hwf21 ASN 192 H 0.13 0.19 -0.02 -0.55 8.53 8.28 2hwf21 ASN 192 HA 0.13 0.30 0.86 -0.75 4.76 5.30 2hwf21 ASN 192 HB2 0.04 0.00 0.13 -0.04 2.88 3.01 2hwf21 ASN 192 HB3 0.05 -0.07 0.24 -0.04 2.79 2.96 2hwf21 ASN 192 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 2hwf21 ASN 192 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 2hwf21 LEU 193 H 0.17 0.50 0.17 -0.55 8.37 8.67 2hwf21 LEU 193 HA 0.09 0.17 0.14 -0.75 4.35 4.00 2hwf21 LEU 193 HB2 0.10 -0.06 0.01 -0.04 1.64 1.64 2hwf21 LEU 193 HB3 0.06 0.04 -0.14 -0.04 1.64 1.56 2hwf21 LEU 193 HG 0.28 0.08 -0.12 -0.04 1.64 1.84 2hwf21 LEU 193 HD13 -0.15 -0.05 -0.24 -0.04 0.93 0.46 2hwf21 LEU 193 HD23 0.09 0.02 -0.17 -0.04 0.89 0.79 2hwf21 ARG 194 H 0.05 -0.05 -1.02 -0.55 8.46 6.88 2hwf21 ARG 194 HA 0.01 0.22 0.79 -0.75 4.34 4.60 2hwf21 ARG 194 HB2 -0.01 0.00 0.11 -0.04 1.90 1.96 2hwf21 ARG 194 HB3 0.00 0.05 0.01 -0.04 1.80 1.83 2hwf21 ARG 194 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 2hwf21 ARG 194 HG3 0.03 -0.06 -0.05 -0.04 1.67 1.54 2hwf21 ARG 194 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.10 2hwf21 ARG 194 HD3 0.00 0.02 -0.19 -0.04 3.22 3.01 2hwf21 SER 195 H 0.04 0.55 0.14 -0.55 8.46 8.64 2hwf21 SER 195 HA 0.01 0.13 0.72 -0.75 4.49 4.60 2hwf21 SER 195 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 2hwf21 SER 195 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2hwf21 ASN 196 H 0.05 0.20 0.18 -0.55 8.53 8.41 2hwf21 ASN 196 HA 0.04 0.02 0.36 -0.75 4.76 4.42 2hwf21 ASN 196 HB2 0.07 -0.10 0.15 -0.04 2.88 2.96 2hwf21 ASN 196 HB3 0.08 -0.03 -0.30 -0.04 2.79 2.50 2hwf21 ASN 196 HD21 0.08 0.28 0.30 -0.04 7.03 7.66 2hwf21 ASN 196 HD22 0.11 -0.47 -0.04 -0.04 7.74 7.30 2hwf21 ASN 197 H 0.03 -0.08 0.15 -0.55 8.53 8.08 2hwf21 ASN 197 HA 0.02 0.19 0.65 -0.75 4.76 4.87 2hwf21 ASN 197 HB2 0.02 0.10 -0.38 -0.04 2.88 2.58 2hwf21 ASN 197 HB3 0.02 0.14 -0.12 -0.04 2.79 2.79 2hwf21 ASN 197 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 2hwf21 ASN 197 HD22 0.01 0.07 -0.06 -0.04 7.74 7.72 2hwf21 SER 198 H 0.01 -0.11 0.22 -0.55 8.46 8.04 2hwf21 SER 198 HA -0.14 0.39 0.94 -0.75 4.49 4.94 2hwf21 SER 198 HB2 0.05 -0.02 -0.22 -0.04 3.95 3.73 2hwf21 SER 198 HB3 -0.39 0.03 -0.01 -0.04 3.93 3.52 2hwf21 ALA 199 H -0.17 0.40 0.25 -0.55 8.40 8.34 2hwf21 ALA 199 HA -0.01 0.11 0.71 -0.75 4.34 4.40 2hwf21 ALA 199 HB3 -0.06 0.02 -0.15 -0.04 1.41 1.17 2hwf21 THR 200 H -0.00 0.27 0.11 -0.55 8.28 8.12 2hwf21 THR 200 HA 0.03 0.45 1.09 -0.75 4.39 5.20 2hwf21 THR 200 HB 0.03 -0.01 0.16 -0.04 4.32 4.45 2hwf21 THR 200 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 2hwf21 LEU 201 H -0.08 0.48 0.28 -0.55 8.37 8.50 2hwf21 LEU 201 HA -0.15 0.21 0.88 -0.75 4.35 4.53 2hwf21 LEU 201 HB2 -0.18 -0.04 0.03 -0.04 1.64 1.41 2hwf21 LEU 201 HB3 -0.27 0.02 -0.07 -0.04 1.64 1.28 2hwf21 LEU 201 HG -0.14 -0.02 -0.27 -0.04 1.64 1.17 2hwf21 LEU 201 HD13 -0.19 -0.01 -0.29 -0.04 0.93 0.39 2hwf21 LEU 201 HD23 -0.12 -0.01 -0.47 -0.04 0.89 0.25 2hwf21 ILE 202 H -0.22 0.58 0.41 -0.55 8.25 8.47 2hwf21 ILE 202 HA -0.29 0.17 1.01 -0.75 4.18 4.31 2hwf21 ILE 202 HB -0.29 -0.01 0.20 -0.04 1.89 1.75 2hwf21 ILE 202 HG12 -0.18 -0.03 -0.27 -0.04 1.49 0.96 2hwf21 ILE 202 HG13 -0.16 -0.01 -0.12 -0.04 1.21 0.88 2hwf21 ILE 202 HG23 -0.88 0.01 -0.06 -0.04 0.93 -0.05 2hwf21 ILE 202 HD13 -0.52 0.00 -0.04 -0.04 0.88 0.28 2hwf21 VAL 203 H -0.33 0.78 0.37 -0.55 8.24 8.50 2hwf21 VAL 203 HA -0.24 0.15 0.89 -0.75 4.13 4.17 2hwf21 VAL 203 HB -0.58 -0.10 -0.67 -0.04 2.12 0.73 2hwf21 VAL 203 HG13 -0.79 0.01 -0.03 -0.04 0.97 0.11 2hwf21 VAL 203 HG23 -1.04 0.01 0.05 -0.04 0.95 -0.07 2hwf21 PRO 204 HA -0.01 -0.01 0.48 -0.51 4.44 4.39 2hwf21 PRO 204 HB2 0.17 0.02 -0.09 -0.04 2.28 2.33 2hwf21 PRO 204 HB3 0.12 0.05 -0.25 -0.04 2.02 1.90 2hwf21 PRO 204 HG2 0.32 -0.06 -0.19 -0.04 2.03 2.06 2hwf21 PRO 204 HG3 0.22 0.13 -0.03 -0.04 2.03 2.31 2hwf21 PRO 204 HD2 -0.02 -0.02 0.36 -0.04 3.68 3.96 2hwf21 PRO 204 HD3 -0.01 0.49 0.25 -0.04 3.65 4.34 2hwf21 TYR 205 H 0.14 0.14 0.08 -0.55 8.29 8.11 2hwf21 TYR 205 HA 0.16 0.12 0.61 -0.75 4.56 4.69 2hwf21 TYR 205 HB2 -0.11 -0.03 -0.06 -0.04 3.06 2.82 2hwf21 TYR 205 HB3 -0.10 0.01 0.16 -0.04 2.98 3.02 2hwf21 TYR 205 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.11 2hwf21 TYR 205 HE2 -0.08 0.14 -0.06 -0.04 6.85 6.80 2hwf21 VAL 206 H -0.20 0.20 0.14 -0.55 8.24 7.82 2hwf21 VAL 206 HA -0.19 0.11 0.78 -0.75 4.13 4.08 2hwf21 VAL 206 HB -0.07 0.02 -0.01 -0.04 2.12 2.02 2hwf21 VAL 206 HG13 0.36 0.05 -0.30 -0.04 0.97 1.04 2hwf21 VAL 206 HG23 -0.46 -0.01 -0.03 -0.04 0.95 0.42 2hwf21 ASN 207 H -0.25 0.24 0.07 -0.55 8.53 8.05 2hwf21 ASN 207 HA -0.21 0.00 0.41 -0.75 4.76 4.21 2hwf21 ASN 207 HB2 -0.63 0.29 -0.05 -0.04 2.88 2.45 2hwf21 ASN 207 HB3 -0.58 0.14 -0.14 -0.04 2.79 2.18 2hwf21 ASN 207 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2hwf21 ASN 207 HD22 -0.45 0.04 0.02 -0.04 7.74 7.31 2hwf21 ALA 208 H -0.06 0.15 0.09 -0.55 8.40 8.03 2hwf21 ALA 208 HA -0.04 0.07 0.21 -0.75 4.34 3.83 2hwf21 ALA 208 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50 2hwf21 VAL 209 H -0.01 0.14 -0.90 -0.55 8.24 6.92 2hwf21 VAL 209 HA 0.03 0.22 0.78 -0.75 4.13 4.41 2hwf21 VAL 209 HB 0.03 0.03 0.01 -0.04 2.12 2.15 2hwf21 VAL 209 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 2hwf21 VAL 209 HG23 0.06 -0.04 -0.24 -0.04 0.95 0.69 2hwf21 PRO 210 HA 0.10 0.07 0.39 -0.51 4.44 4.49 2hwf21 PRO 210 HB2 -0.00 -0.11 0.00 -0.04 2.28 2.12 2hwf21 PRO 210 HB3 0.03 0.24 0.06 -0.04 2.02 2.30 2hwf21 PRO 210 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 2hwf21 PRO 210 HG3 0.01 0.08 0.02 -0.04 2.03 2.11 2hwf21 PRO 210 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 2hwf21 PRO 210 HD3 0.03 0.24 0.15 -0.04 3.65 4.03 2hwf21 MET 211 H 0.02 0.18 -0.42 -0.55 8.47 7.69 2hwf21 MET 211 HA -0.20 0.12 0.53 -0.75 4.52 4.21 2hwf21 MET 211 HB2 -0.11 -0.15 -0.15 -0.04 2.15 1.71 2hwf21 MET 211 HB3 -0.16 -0.01 -0.15 -0.04 2.03 1.68 2hwf21 MET 211 HG2 -0.33 0.04 -0.03 -0.04 2.63 2.26 2hwf21 MET 211 HG3 -0.18 0.11 -0.24 -0.04 2.56 2.20 2hwf21 MET 211 HE3 -0.07 -0.03 -0.16 -0.04 2.10 1.80 2hwf21 ASP 212 H 0.04 0.29 0.17 -0.55 8.40 8.35 2hwf21 ASP 212 HA -0.03 0.10 0.72 -0.75 4.63 4.66 2hwf21 ASP 212 HB2 0.11 0.01 -0.05 -0.04 2.71 2.74 2hwf21 ASP 212 HB3 0.03 0.12 -0.00 -0.04 2.70 2.81 2hwf21 SER 213 H 0.04 0.08 0.16 -0.55 8.46 8.20 2hwf21 SER 213 HA -0.04 0.40 0.67 -0.75 4.49 4.76 2hwf21 SER 213 HB2 0.17 0.06 0.16 -0.04 3.95 4.30 2hwf21 SER 213 HB3 0.16 -0.11 0.23 -0.04 3.93 4.17 2hwf21 MET 214 H 0.05 0.42 0.27 -0.55 8.47 8.67 2hwf21 MET 214 HA 0.08 0.13 0.49 -0.75 4.52 4.47 2hwf21 MET 214 HB2 0.03 0.15 0.10 -0.04 2.15 2.39 2hwf21 MET 214 HB3 0.05 0.01 0.06 -0.04 2.03 2.12 2hwf21 MET 214 HG2 0.05 0.07 0.00 -0.04 2.63 2.71 2hwf21 MET 214 HG3 0.19 0.02 0.03 -0.04 2.56 2.76 2hwf21 MET 214 HE3 0.08 -0.02 -0.23 -0.04 2.10 1.89 2hwf21 LEU 215 H 0.09 -0.08 -0.39 -0.55 8.37 7.44 2hwf21 LEU 215 HA 0.08 0.27 0.74 -0.75 4.35 4.69 2hwf21 LEU 215 HB2 0.07 -0.06 0.05 -0.04 1.64 1.65 2hwf21 LEU 215 HB3 0.09 0.01 -0.07 -0.04 1.64 1.63 2hwf21 LEU 215 HG -0.13 0.10 -0.07 -0.04 1.64 1.51 2hwf21 LEU 215 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.70 2hwf21 LEU 215 HD23 -0.44 0.02 -0.21 -0.04 0.89 0.21 2hwf21 ARG 216 H 0.17 -0.01 -0.01 -0.55 8.46 8.05 2hwf21 ARG 216 HA 0.27 0.14 0.43 -0.75 4.34 4.44 2hwf21 ARG 216 HB2 0.15 0.01 -0.05 -0.04 1.90 1.97 2hwf21 ARG 216 HB3 0.14 0.01 0.04 -0.04 1.80 1.96 2hwf21 ARG 216 HG2 0.17 -0.15 0.10 -0.04 1.67 1.75 2hwf21 ARG 216 HG3 0.19 -0.00 0.07 -0.04 1.67 1.88 2hwf21 ARG 216 HD2 0.13 0.03 0.01 -0.04 3.22 3.34 2hwf21 ARG 216 HD3 0.10 0.01 -0.02 -0.04 3.22 3.28 2hwf21 HIS 217 H 0.21 0.26 -0.22 -0.55 8.41 8.12 2hwf21 HIS 217 HA 0.02 0.16 0.93 -0.75 4.63 4.99 2hwf21 HIS 217 HB2 0.04 -0.09 -0.09 -0.04 3.26 3.09 2hwf21 HIS 217 HB3 0.04 0.11 0.10 -0.04 3.20 3.41 2hwf21 HIS 217 HD2 -0.05 0.04 -0.19 -0.04 6.97 6.73 2hwf21 HIS 217 HE1 -0.09 -0.05 -0.02 -0.04 7.75 7.55 2hwf21 ASN 218 H 0.22 0.25 0.04 -0.55 8.53 8.50 2hwf21 ASN 218 HA 0.04 0.05 0.61 -0.75 4.76 4.71 2hwf21 ASN 218 HB2 -0.04 0.03 0.11 -0.04 2.88 2.93 2hwf21 ASN 218 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.71 2hwf21 ASN 218 HD21 -0.47 0.15 -0.01 -0.04 7.03 6.66 2hwf21 ASN 218 HD22 -0.21 -0.01 0.00 -0.04 7.74 7.48 2hwf21 ASN 219 H -0.07 0.15 0.13 -0.55 8.53 8.20 2hwf21 ASN 219 HA -0.32 0.04 0.61 -0.75 4.76 4.33 2hwf21 ASN 219 HB2 -0.37 0.03 0.12 -0.04 2.88 2.62 2hwf21 ASN 219 HB3 -0.51 0.08 0.13 -0.04 2.79 2.44 2hwf21 ASN 219 HD21 -0.08 0.11 -0.06 -0.04 7.03 6.96 2hwf21 ASN 219 HD22 -0.68 -0.05 -0.11 -0.04 7.74 6.87 2hwf21 TRP 220 H 0.11 0.06 0.13 -0.55 7.97 7.72 2hwf21 TRP 220 HA -0.08 0.30 0.92 -0.75 4.62 5.01 2hwf21 TRP 220 HB2 -0.06 -0.06 0.04 -0.04 3.23 3.12 2hwf21 TRP 220 HB3 -0.09 0.01 -0.08 -0.04 3.23 3.03 2hwf21 TRP 220 HD1 0.18 -0.00 0.02 -0.04 7.22 7.38 2hwf21 TRP 220 HE1 0.02 0.46 0.11 -0.04 10.20 10.74 2hwf21 TRP 220 HE3 -0.12 -0.09 -0.13 -0.04 7.59 7.21 2hwf21 TRP 220 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.41 2hwf21 TRP 220 HZ3 -0.07 0.11 -0.36 -0.04 7.13 6.77 2hwf21 TRP 220 HH2 -0.08 0.02 -0.03 -0.04 7.19 7.06 2hwf21 CYS 221 H 0.23 0.39 0.25 -0.55 8.50 8.83 2hwf21 CYS 221 HA 0.05 0.03 0.78 -0.75 4.58 4.69 2hwf21 CYS 221 HB2 -0.06 -0.02 -0.15 -0.04 2.97 2.69 2hwf21 CYS 221 HB3 -0.09 0.25 0.16 -0.04 2.97 3.25 2hwf21 LEU 222 H 0.12 0.59 0.38 -0.55 8.37 8.91 2hwf21 LEU 222 HA -0.01 0.35 1.23 -0.75 4.35 5.16 2hwf21 LEU 222 HB2 -0.04 -0.06 -0.05 -0.04 1.64 1.45 2hwf21 LEU 222 HB3 0.12 -0.01 0.11 -0.04 1.64 1.82 2hwf21 LEU 222 HG 0.14 0.07 -0.56 -0.04 1.64 1.24 2hwf21 LEU 222 HD13 -0.10 0.04 -0.14 -0.04 0.93 0.69 2hwf21 LEU 222 HD23 -0.08 -0.03 -0.15 -0.04 0.89 0.59 2hwf21 VAL 223 H -0.02 0.78 0.40 -0.55 8.24 8.85 2hwf21 VAL 223 HA 0.16 0.13 0.97 -0.75 4.13 4.63 2hwf21 VAL 223 HB -0.09 0.02 0.04 -0.04 2.12 2.04 2hwf21 VAL 223 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 2hwf21 VAL 223 HG23 -0.23 0.02 -0.30 -0.04 0.95 0.39 2hwf21 ILE 224 H 0.19 0.51 0.27 -0.55 8.25 8.68 2hwf21 ILE 224 HA -0.01 0.32 0.97 -0.75 4.18 4.70 2hwf21 ILE 224 HB -0.11 -0.01 0.01 -0.04 1.89 1.74 2hwf21 ILE 224 HG12 -0.56 -0.05 -0.07 -0.04 1.49 0.76 2hwf21 ILE 224 HG13 -0.17 -0.00 -0.31 -0.04 1.21 0.68 2hwf21 ILE 224 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 2hwf21 ILE 224 HD13 -0.51 -0.01 -0.17 -0.04 0.88 0.15 2hwf21 ILE 225 H 0.05 0.72 0.25 -0.55 8.25 8.72 2hwf21 ILE 225 HA 0.31 0.17 0.93 -0.75 4.18 4.84 2hwf21 ILE 225 HB 0.13 -0.08 0.01 -0.04 1.89 1.90 2hwf21 ILE 225 HG12 0.27 0.05 -0.10 -0.04 1.49 1.68 2hwf21 ILE 225 HG13 0.14 -0.12 -0.70 -0.04 1.21 0.49 2hwf21 ILE 225 HG23 0.18 0.08 -0.16 -0.04 0.93 0.98 2hwf21 ILE 225 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.84 2hwf21 PRO 226 HA 0.01 0.11 0.47 -0.51 4.44 4.52 2hwf21 PRO 226 HB2 0.26 0.08 -0.14 -0.04 2.28 2.45 2hwf21 PRO 226 HB3 -0.15 -0.03 -0.03 -0.04 2.02 1.77 2hwf21 PRO 226 HG2 0.02 0.17 -0.23 -0.04 2.03 1.94 2hwf21 PRO 226 HG3 -0.15 -0.07 -0.20 -0.04 2.03 1.57 2hwf21 PRO 226 HD2 0.14 0.26 -0.06 -0.04 3.68 3.98 2hwf21 PRO 226 HD3 0.62 0.08 -0.01 -0.04 3.65 4.30 2hwf21 ILE 227 H 0.20 0.65 0.35 -0.55 8.25 8.90 2hwf21 ILE 227 HA 0.16 0.18 0.81 -0.75 4.18 4.57 2hwf21 ILE 227 HB 0.20 -0.09 0.07 -0.04 1.89 2.03 2hwf21 ILE 227 HG12 0.23 0.11 -0.11 -0.04 1.49 1.68 2hwf21 ILE 227 HG13 0.34 -0.06 -0.07 -0.04 1.21 1.37 2hwf21 ILE 227 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.79 2hwf21 ILE 227 HD13 0.16 0.00 -0.05 -0.04 0.88 0.96 2hwf21 SER 228 H 0.21 0.07 0.18 -0.55 8.46 8.37 2hwf21 SER 228 HA 0.12 0.28 0.87 -0.75 4.49 5.01 2hwf21 SER 228 HB2 0.08 -0.02 -0.00 -0.04 3.95 3.97 2hwf21 SER 228 HB3 0.12 -0.12 0.03 -0.04 3.93 3.92 2hwf21 PRO 229 HA 0.35 -0.01 0.38 -0.51 4.44 4.65 2hwf21 PRO 229 HB2 0.08 0.09 -0.04 -0.04 2.28 2.37 2hwf21 PRO 229 HB3 0.13 0.10 0.10 -0.04 2.02 2.30 2hwf21 PRO 229 HG2 0.07 -0.02 0.05 -0.04 2.03 2.09 2hwf21 PRO 229 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 2hwf21 PRO 229 HD2 0.10 0.02 0.30 -0.04 3.68 4.06 2hwf21 PRO 229 HD3 0.13 0.31 0.13 -0.04 3.65 4.18 2hwf21 LEU 230 H 0.15 0.12 0.13 -0.55 8.37 8.22 2hwf21 LEU 230 HA -0.28 0.25 0.67 -0.75 4.35 4.24 2hwf21 LEU 230 HB2 -1.53 -0.02 0.08 -0.04 1.64 0.13 2hwf21 LEU 230 HB3 -0.40 -0.03 -0.01 -0.04 1.64 1.16 2hwf21 LEU 230 HG -0.31 -0.06 -0.11 -0.04 1.64 1.12 2hwf21 LEU 230 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.46 2hwf21 LEU 230 HD23 -1.02 0.06 -0.00 -0.04 0.89 -0.11 2hwf21 ARG 231 H -0.12 0.60 0.37 -0.55 8.46 8.76 2hwf21 ARG 231 HA -0.09 0.07 0.87 -0.75 4.34 4.44 2hwf21 ARG 231 HB2 -0.03 0.04 0.05 -0.04 1.90 1.92 2hwf21 ARG 231 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 2hwf21 ARG 231 HG2 -0.03 -0.03 0.08 -0.04 1.67 1.65 2hwf21 ARG 231 HG3 -0.02 0.14 -0.37 -0.04 1.67 1.38 2hwf21 ARG 231 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 2hwf21 ARG 231 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2hwf21 SER 232 H -0.16 0.17 0.12 -0.55 8.46 8.05 2hwf21 SER 232 HA -0.30 0.33 0.93 -0.75 4.49 4.69 2hwf21 SER 232 HB2 -0.48 -0.14 0.19 -0.04 3.95 3.48 2hwf21 SER 232 HB3 -1.21 0.02 0.03 -0.04 3.93 2.73 2hwf21 GLU 233 H -0.14 0.09 0.16 -0.55 8.60 8.16 2hwf21 GLU 233 HA -0.05 0.19 0.69 -0.75 4.29 4.37 2hwf21 GLU 233 HB2 -0.03 0.05 -0.18 -0.04 2.09 1.90 2hwf21 GLU 233 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 2hwf21 GLU 233 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 2hwf21 GLU 233 HG3 -0.03 -0.02 0.13 -0.04 2.34 2.38 2hwf21 THR 234 H -0.10 -0.01 0.09 -0.55 8.28 7.70 2hwf21 THR 234 HA -0.04 0.15 0.73 -0.75 4.39 4.47 2hwf21 THR 234 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 2hwf21 THR 234 HG23 -0.03 -0.04 0.00 -0.04 1.22 1.11 2hwf21 THR 235 H -0.01 0.13 0.17 -0.55 8.28 8.02 2hwf21 THR 235 HA -0.01 0.10 0.49 -0.75 4.39 4.22 2hwf21 THR 235 HB -0.00 0.09 0.15 -0.04 4.32 4.51 2hwf21 THR 235 HG23 0.01 -0.03 0.11 -0.04 1.22 1.27 2hwf21 SER 236 H 0.00 0.21 0.17 -0.55 8.46 8.29 2hwf21 SER 236 HA 0.03 0.25 0.43 -0.75 4.49 4.45 2hwf21 SER 236 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2hwf21 SER 236 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 2hwf21 SER 237 H 0.02 -0.04 -1.58 -0.55 8.46 6.32 2hwf21 SER 237 HA 0.04 0.07 0.38 -0.75 4.49 4.22 2hwf21 SER 237 HB2 0.02 0.00 -0.05 -0.04 3.95 3.87 2hwf21 SER 237 HB3 0.02 -0.08 -0.05 -0.04 3.93 3.77 2hwf21 ASN 238 H 0.04 0.70 0.09 -0.55 8.53 8.81 2hwf21 ASN 238 HA 0.03 0.06 0.66 -0.75 4.76 4.76 2hwf21 ASN 238 HB2 0.06 0.06 0.16 -0.04 2.88 3.11 2hwf21 ASN 238 HB3 0.10 -0.02 -0.04 -0.04 2.79 2.78 2hwf21 ASN 238 HD21 0.03 0.00 0.00 -0.04 7.03 7.02 2hwf21 ASN 238 HD22 0.09 -0.07 0.01 -0.04 7.74 7.73 2hwf21 ILE 239 H 0.02 0.24 0.19 -0.55 8.25 8.15 2hwf21 ILE 239 HA 0.03 0.08 0.62 -0.75 4.18 4.16 2hwf21 ILE 239 HB 0.10 0.03 -0.07 -0.04 1.89 1.92 2hwf21 ILE 239 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.19 2hwf21 ILE 239 HG13 -0.45 -0.02 -0.26 -0.04 1.21 0.44 2hwf21 ILE 239 HG23 0.03 0.05 -0.02 -0.04 0.93 0.94 2hwf21 ILE 239 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 2hwf21 VAL 240 H -0.09 0.19 0.04 -0.55 8.24 7.84 2hwf21 VAL 240 HA -0.03 0.24 0.89 -0.75 4.13 4.47 2hwf21 VAL 240 HB -0.06 0.09 0.15 -0.04 2.12 2.26 2hwf21 VAL 240 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 2hwf21 VAL 240 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 2hwf21 PRO 241 HA 0.04 0.28 0.68 -0.51 4.44 4.92 2hwf21 PRO 241 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.19 2hwf21 PRO 241 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 2hwf21 PRO 241 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.94 2hwf21 PRO 241 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.96 2hwf21 PRO 241 HD2 -0.03 0.17 0.21 -0.04 3.68 3.99 2hwf21 PRO 241 HD3 -0.07 0.13 -0.24 -0.04 3.65 3.42 2hwf21 ILE 242 H 0.05 0.46 0.28 -0.55 8.25 8.49 2hwf21 ILE 242 HA -0.03 0.20 0.73 -0.75 4.18 4.33 2hwf21 ILE 242 HB -0.17 -0.08 -0.00 -0.04 1.89 1.60 2hwf21 ILE 242 HG12 0.15 0.09 -0.09 -0.04 1.49 1.60 2hwf21 ILE 242 HG13 0.31 -0.01 -0.51 -0.04 1.21 0.96 2hwf21 ILE 242 HG23 -0.36 -0.00 -0.19 -0.04 0.93 0.34 2hwf21 ILE 242 HD13 -0.45 -0.03 -0.17 -0.04 0.88 0.20 2hwf21 THR 243 H -0.12 0.73 0.25 -0.55 8.28 8.60 2hwf21 THR 243 HA -0.13 0.09 0.82 -0.75 4.39 4.42 2hwf21 THR 243 HB -0.10 -0.01 0.06 -0.04 4.32 4.23 2hwf21 THR 243 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.96 2hwf21 VAL 244 H -0.28 0.24 0.10 -0.55 8.24 7.75 2hwf21 VAL 244 HA -0.34 0.27 1.04 -0.75 4.13 4.34 2hwf21 VAL 244 HB -0.70 -0.05 0.04 -0.04 2.12 1.37 2hwf21 VAL 244 HG13 -0.60 -0.00 -0.19 -0.04 0.97 0.14 2hwf21 VAL 244 HG23 -1.15 0.02 -0.16 -0.04 0.95 -0.38 2hwf21 SER 245 H -0.22 0.58 0.31 -0.55 8.46 8.59 2hwf21 SER 245 HA -0.11 0.14 1.12 -0.75 4.49 4.88 2hwf21 SER 245 HB2 -0.32 -0.07 0.05 -0.04 3.95 3.58 2hwf21 SER 245 HB3 -0.26 0.05 -0.14 -0.04 3.93 3.54 2hwf21 ILE 246 H 0.08 1.29 0.43 -0.55 8.25 9.50 2hwf21 ILE 246 HA 0.16 0.32 0.98 -0.75 4.18 4.89 2hwf21 ILE 246 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 2hwf21 ILE 246 HG12 -0.14 0.14 -0.21 -0.04 1.49 1.25 2hwf21 ILE 246 HG13 -0.18 -0.10 -0.64 -0.04 1.21 0.25 2hwf21 ILE 246 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 2hwf21 ILE 246 HD13 -0.25 -0.02 -0.18 -0.04 0.88 0.38 2hwf21 SER 247 H -0.03 0.29 0.22 -0.55 8.46 8.39 2hwf21 SER 247 HA -0.35 0.48 1.04 -0.75 4.49 4.91 2hwf21 SER 247 HB2 -1.40 -0.11 -0.43 -0.04 3.95 1.97 2hwf21 SER 247 HB3 -0.70 -0.09 0.00 -0.04 3.93 3.11 2hwf21 PRO 248 HA -0.38 0.17 0.47 -0.51 4.44 4.19 2hwf21 PRO 248 HB2 -0.12 -0.08 -0.05 -0.04 2.28 1.99 2hwf21 PRO 248 HB3 -0.51 0.03 0.05 -0.04 2.02 1.55 2hwf21 PRO 248 HG2 -0.21 0.24 0.19 -0.04 2.03 2.21 2hwf21 PRO 248 HG3 -0.94 0.01 0.08 -0.04 2.03 1.14 2hwf21 PRO 248 HD2 -0.49 0.19 0.47 -0.04 3.68 3.81 2hwf21 PRO 248 HD3 -0.28 0.11 0.15 -0.04 3.65 3.58 2hwf21 MET 249 H -0.36 0.76 0.43 -0.55 8.47 8.75 2hwf21 MET 249 HA -0.18 0.10 0.71 -0.75 4.52 4.39 2hwf21 MET 249 HB2 -0.28 -0.06 -0.17 -0.04 2.15 1.60 2hwf21 MET 249 HB3 -0.18 -0.01 -0.06 -0.04 2.03 1.75 2hwf21 MET 249 HG2 -0.26 0.04 -0.16 -0.04 2.63 2.22 2hwf21 MET 249 HG3 -0.28 0.05 -0.31 -0.04 2.56 1.98 2hwf21 MET 249 HE3 -0.47 0.00 -0.10 -0.04 2.10 1.48 2hwf21 CYS 250 H -0.09 0.16 0.12 -0.55 8.50 8.15 2hwf21 CYS 250 HA -0.44 0.06 0.31 -0.75 4.58 3.77 2hwf21 CYS 250 HB2 -0.26 0.06 -0.30 -0.04 2.97 2.43 2hwf21 CYS 250 HB3 -0.54 -0.01 -0.12 -0.04 2.97 2.26 2hwf21 ALA 251 H -0.25 -0.08 -0.36 -0.55 8.40 7.17 2hwf21 ALA 251 HA -0.43 0.20 0.64 -0.75 4.34 3.99 2hwf21 ALA 251 HB3 -0.11 -0.01 -0.01 -0.04 1.41 1.24 2hwf21 GLU 252 H -0.77 0.69 0.45 -0.55 8.60 8.43 2hwf21 GLU 252 HA -0.32 0.11 0.64 -0.75 4.29 3.97 2hwf21 GLU 252 HB2 -0.49 0.10 -0.14 -0.04 2.09 1.52 2hwf21 GLU 252 HB3 -0.39 -0.05 0.05 -0.04 1.99 1.56 2hwf21 GLU 252 HG2 -0.14 -0.01 -0.07 -0.04 2.34 2.07 2hwf21 GLU 252 HG3 -0.10 0.02 -0.03 -0.04 2.34 2.19 2hwf21 PHE 253 H -0.16 0.50 0.30 -0.55 8.34 8.43 2hwf21 PHE 253 HA -0.22 0.26 0.95 -0.75 4.62 4.86 2hwf21 PHE 253 HB2 -0.50 -0.05 0.07 -0.04 3.15 2.63 2hwf21 PHE 253 HB3 -0.82 0.01 0.11 -0.04 3.06 2.32 2hwf21 PHE 253 HD2 -0.18 0.08 0.07 -0.04 7.28 7.21 2hwf21 PHE 253 HE2 -0.21 -0.06 -0.08 -0.04 7.38 6.99 2hwf21 PHE 253 HZ -0.92 -0.01 -0.10 -0.04 7.32 6.25 2hwf21 SER 254 H 0.07 0.67 0.27 -0.55 8.46 8.92 2hwf21 SER 254 HA 0.15 -0.02 0.45 -0.75 4.49 4.31 2hwf21 SER 254 HB2 0.05 -0.03 -0.04 -0.04 3.95 3.90 2hwf21 SER 254 HB3 -0.01 0.19 -0.58 -0.04 3.93 3.49 2hwf21 GLY 255 H 0.18 0.11 0.16 -0.55 8.43 8.34 2hwf21 GLY 255 HA2 0.15 0.07 0.42 -0.51 4.01 4.14 2hwf21 GLY 255 HA3 0.22 0.03 0.78 -0.51 4.01 4.54 2hwf21 ALA 256 H 0.15 -0.09 0.19 -0.55 8.40 8.10 2hwf21 ALA 256 HA -0.30 0.26 0.45 -0.75 4.34 4.00 2hwf21 ALA 256 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2hwf21 ARG 257 H -0.04 0.47 0.29 -0.55 8.46 8.63 2hwf21 ARG 257 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2hwf21 ARG 257 HB2 -0.00 -0.30 0.15 -0.04 1.90 1.71 2hwf21 ARG 257 HB3 0.01 0.16 0.11 -0.04 1.80 2.05 2hwf21 ARG 257 HG2 0.02 -0.04 -0.29 -0.04 1.67 1.31 2hwf21 ARG 257 HG3 0.00 0.19 -0.47 -0.04 1.67 1.35 2hwf21 ARG 257 HD2 -0.03 0.07 -0.76 -0.04 3.22 2.46 2hwf21 ARG 257 HD3 -0.02 -0.13 -0.19 -0.04 3.22 2.83 2hwf21 ALA 258 H 0.00 0.06 0.09 -0.55 8.40 8.00 2hwf21 ALA 258 HA 0.03 0.02 0.36 -0.75 4.34 4.00 2hwf21 ALA 258 HB3 -0.02 0.02 0.17 -0.04 1.41 1.53 2hwf21 LYS 259 H -0.10 0.18 0.06 -0.55 8.42 8.01 2hwf21 LYS 259 HA -0.42 0.17 0.49 -0.75 4.32 3.81 2hwf21 LYS 259 HB2 -1.02 0.09 0.10 -0.04 1.87 1.00 2hwf21 LYS 259 HB3 -0.29 -0.10 -0.04 -0.04 1.79 1.32 2hwf21 LYS 259 HG2 -0.26 0.35 -0.22 -0.04 1.46 1.29 2hwf21 LYS 259 HG3 -0.47 -0.04 -0.10 -0.04 1.46 0.81 2hwf21 LYS 259 HD2 -0.93 -0.01 -0.01 -0.04 1.69 0.69 2hwf21 LYS 259 HD3 -0.27 -0.05 -0.03 -0.04 1.68 1.28 2hwf21 LYS 259 HE2 -0.33 -0.02 -0.06 -0.04 2.99 2.54 2hwf21 LYS 259 HE3 -0.26 -0.02 -0.05 -0.04 2.99 2.62 2hwf21 ASN 260 H -0.05 0.70 0.22 -0.55 8.53 8.86 2hwf21 ASN 260 HA -0.01 0.02 0.45 -0.75 4.76 4.48 2hwf21 ASN 260 HB2 0.19 0.06 0.16 -0.04 2.88 3.25 2hwf21 ASN 260 HB3 0.11 -0.19 0.24 -0.04 2.79 2.91 2hwf21 ASN 260 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 2hwf21 ASN 260 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 2hwf21 ILE 261 H 0.12 0.21 0.17 -0.55 8.25 8.20 2hwf21 ILE 261 HA -0.07 0.05 0.70 -0.75 4.18 4.10 2hwf21 ILE 261 HB -0.03 0.01 -0.27 -0.04 1.89 1.57 2hwf21 ILE 261 HG12 -0.03 0.05 0.03 -0.04 1.49 1.50 2hwf21 ILE 261 HG13 -0.06 -0.14 0.19 -0.04 1.21 1.16 2hwf21 ILE 261 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 2hwf21 ILE 261 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 2hwf21 LYS 262 H -0.10 0.10 0.14 -0.55 8.42 8.01 2hwf21 LYS 262 HA 0.08 0.12 0.52 -0.75 4.32 4.29 2hwf21 LYS 262 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 2hwf21 LYS 262 HB3 -0.25 0.08 0.10 -0.04 1.79 1.68 2hwf21 LYS 262 HG2 -0.15 0.03 0.09 -0.04 1.46 1.39 2hwf21 LYS 262 HG3 -0.07 -0.05 0.14 -0.04 1.46 1.44 2hwf21 LYS 262 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2hwf21 LYS 262 HD3 -0.06 0.03 0.03 -0.04 1.68 1.64 2hwf21 LYS 262 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 2hwf21 LYS 262 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2hwf21 GLN 263 H 0.11 0.24 0.10 -0.55 8.47 8.36 2hwf21 GLN 263 HA 0.03 0.12 0.40 -0.75 4.36 4.15 2hwf21 GLN 263 HB2 0.03 0.11 -0.35 -0.04 2.15 1.90 2hwf21 GLN 263 HB3 0.05 0.00 0.03 -0.04 2.02 2.07 2hwf21 GLN 263 HG2 -0.03 -0.07 0.05 -0.04 2.40 2.32 2hwf21 GLN 263 HG3 -0.02 0.08 0.10 -0.04 2.39 2.51 2hwf21 GLN 263 HE21 -0.46 -0.02 -0.01 -0.04 6.97 6.44 2hwf21 GLN 263 HE22 -0.27 -0.03 0.00 -0.04 7.69 7.34