============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 10 1.040 -7.309 -8.241 20.035 -99.200 -91.000 TRP6 10 1.020 -7.318 -5.931 20.541 -99.200 -91.000 HIS 16 0.900 -2.514 1.881 12.629 -99.200 -91.000 PHE 22 1.000 -2.951 -0.541 21.039 -99.200 -91.000 TYR 32 0.840 4.439 8.760 23.170 -99.200 -91.000 HIS 36 0.900 5.249 6.543 19.659 -99.200 -91.000 TRP 45 1.040 5.076 8.811 36.878 -99.200 -91.000 TRP6 45 1.020 5.402 9.062 39.206 -99.200 -91.000 PHE 57 1.000 -4.236 9.180 42.973 -99.200 -91.000 PHE 63 1.000 -9.199 10.326 33.803 -99.200 -91.000 TYR 81 0.840 2.443 1.081 25.047 -99.200 -91.000 TRP 87 1.040 5.428 -0.972 39.755 -99.200 -91.000 TRP6 87 1.020 7.612 -0.320 40.437 -99.200 -91.000 PHE 88 1.000 4.978 4.356 38.150 -99.200 -91.000 TYR 91 0.840 -1.274 6.099 39.102 -99.200 -91.000 TYR 93 0.840 -7.687 -1.818 34.321 -99.200 -91.000 TRP 94 1.040 -7.010 2.197 41.577 -99.200 -91.000 TRP6 94 1.020 -6.426 4.403 42.208 -99.200 -91.000 TYR 95 0.840 -5.773 9.031 37.648 -99.200 -91.000 PHE 96 1.000 -7.810 5.843 31.027 -99.200 -91.000 TYR 99 0.840 -11.402 10.547 38.313 -99.200 -91.000 HIS 101 0.900 -12.726 4.440 29.091 -99.200 -91.000 TRP 114 1.040 5.452 -3.764 20.588 -99.200 -91.000 TRP6 114 1.020 3.246 -4.206 19.863 -99.200 -91.000 TYR 133 0.840 -13.378 10.118 29.218 -99.200 -91.000 PHE 145 1.000 -9.847 8.682 50.117 -99.200 -91.000 PHE 167 1.000 5.675 -7.362 55.926 -99.200 -91.000 HIS 176 0.900 15.546 2.608 42.913 -99.200 -91.000 HIS 183 0.900 5.005 -5.430 58.913 -99.200 -91.000 TRP 192 1.040 6.288 -4.313 42.114 -99.200 -91.000 TRP6 192 1.020 6.260 -4.510 39.751 -99.200 -91.000 PHE 202 1.000 -0.772 -8.341 34.907 -99.200 -91.000 TYR 212 0.840 -1.342 -11.993 45.545 -99.200 -91.000 TYR 226 0.840 0.820 -1.410 53.083 -99.200 -91.000 HIS 235 0.900 1.764 -5.663 38.342 -99.200 -91.000 TRP 237 1.040 -7.528 -2.287 42.907 -99.200 -91.000 TRP6 237 1.020 -8.118 -1.997 40.643 -99.200 -91.000 PHE 238 1.000 -5.111 -5.796 35.545 -99.200 -91.000 HIS 246 0.900 -9.337 -12.180 45.817 -99.200 -91.000 TYR 252 0.840 -2.929 3.967 52.803 -99.200 -91.000 TRP 256 1.040 6.210 2.948 55.552 -99.200 -91.000 TRP6 256 1.020 4.909 1.929 57.263 -99.200 -91.000 TYR 259 0.840 -0.005 3.001 58.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hwiB1 ARG 3 HA -0.08 0.10 0.25 -0.75 4.34 3.86 3hwiB1 ARG 3 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 3hwiB1 ARG 3 HB3 -0.02 -0.03 -0.08 -0.04 1.80 1.62 3hwiB1 ARG 3 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 3hwiB1 ARG 3 HG3 -0.08 0.11 0.08 -0.04 1.67 1.74 3hwiB1 ARG 3 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3hwiB1 ARG 3 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 3hwiB1 CYS 4 H -0.04 0.27 0.15 -0.55 8.50 8.33 3hwiB1 CYS 4 HA -0.06 0.18 0.58 -0.75 4.58 4.51 3hwiB1 CYS 4 HB2 -0.04 0.01 0.13 -0.04 2.97 3.03 3hwiB1 CYS 4 HB3 -0.09 0.03 0.08 -0.04 2.97 2.95 3hwiB1 ASP 5 H -0.04 0.12 -0.22 -0.55 8.40 7.71 3hwiB1 ASP 5 HA -0.04 0.12 0.57 -0.75 4.63 4.53 3hwiB1 ASP 5 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 3hwiB1 ASP 5 HB3 -0.01 0.07 0.02 -0.04 2.70 2.75 3hwiB1 VAL 6 H -0.02 0.28 -0.27 -0.55 8.24 7.68 3hwiB1 VAL 6 HA 0.15 0.41 1.15 -0.75 4.13 5.09 3hwiB1 VAL 6 HB 0.15 -0.10 0.18 -0.04 2.12 2.31 3hwiB1 VAL 6 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 3hwiB1 VAL 6 HG23 -0.19 -0.02 -0.09 -0.04 0.95 0.61 3hwiB1 LEU 7 H -0.00 0.28 -0.04 -0.55 8.37 8.05 3hwiB1 LEU 7 HA 0.10 0.21 1.03 -0.75 4.35 4.94 3hwiB1 LEU 7 HB2 0.07 0.10 -0.04 -0.04 1.64 1.72 3hwiB1 LEU 7 HB3 0.06 -0.07 -0.06 -0.04 1.64 1.53 3hwiB1 LEU 7 HG 0.19 -0.09 0.04 -0.04 1.64 1.74 3hwiB1 LEU 7 HD13 0.31 0.01 0.01 -0.04 0.93 1.22 3hwiB1 LEU 7 HD23 0.20 -0.03 -0.03 -0.04 0.89 0.99 3hwiB1 VAL 8 H 0.06 0.60 0.34 -0.55 8.24 8.69 3hwiB1 VAL 8 HA -0.10 0.17 0.76 -0.75 4.13 4.21 3hwiB1 VAL 8 HB -0.02 -0.05 0.06 -0.04 2.12 2.06 3hwiB1 VAL 8 HG13 -0.69 0.03 -0.20 -0.04 0.97 0.07 3hwiB1 VAL 8 HG23 0.15 0.01 -0.18 -0.04 0.95 0.89 3hwiB1 SER 9 H 0.14 0.16 0.14 -0.55 8.46 8.36 3hwiB1 SER 9 HA 0.18 0.17 0.73 -0.75 4.49 4.82 3hwiB1 SER 9 HB2 0.14 -0.00 0.18 -0.04 3.95 4.23 3hwiB1 SER 9 HB3 0.13 0.13 0.12 -0.04 3.93 4.28 3hwiB1 ALA 10 H 0.19 0.21 0.18 -0.55 8.40 8.43 3hwiB1 ALA 10 HA 0.45 0.12 0.45 -0.75 4.34 4.61 3hwiB1 ALA 10 HB3 0.16 0.05 0.03 -0.04 1.41 1.61 3hwiB1 ASP 11 H 0.13 0.03 -0.08 -0.55 8.40 7.93 3hwiB1 ASP 11 HA 0.01 0.16 0.58 -0.75 4.63 4.63 3hwiB1 ASP 11 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 3hwiB1 ASP 11 HB3 0.11 -0.08 0.06 -0.04 2.70 2.75 3hwiB1 TRP 12 H 0.35 -0.02 -0.24 -0.55 7.97 7.51 3hwiB1 TRP 12 HA 0.08 0.11 0.47 -0.75 4.62 4.53 3hwiB1 TRP 12 HB2 0.08 -0.06 0.10 -0.04 3.23 3.31 3hwiB1 TRP 12 HB3 0.12 0.03 0.08 -0.04 3.23 3.42 3hwiB1 TRP 12 HD1 0.06 -0.03 0.00 -0.04 7.22 7.21 3hwiB1 TRP 12 HE1 0.06 0.02 -0.04 -0.04 10.20 10.20 3hwiB1 TRP 12 HE3 0.18 -0.01 -0.44 -0.04 7.59 7.27 3hwiB1 TRP 12 HZ2 0.06 0.03 -0.08 -0.04 7.44 7.41 3hwiB1 TRP 12 HZ3 0.07 0.01 -0.20 -0.04 7.13 6.96 3hwiB1 TRP 12 HH2 0.03 0.07 -0.13 -0.04 7.19 7.13 3hwiB1 ALA 13 H 0.50 0.31 -0.37 -0.55 8.40 8.29 3hwiB1 ALA 13 HA 0.58 0.09 0.09 -0.75 4.34 4.34 3hwiB1 ALA 13 HB3 0.60 0.01 -0.02 -0.04 1.41 1.96 3hwiB1 GLU 14 H 0.23 0.47 -0.14 -0.55 8.60 8.60 3hwiB1 GLU 14 HA 0.20 0.04 0.38 -0.75 4.29 4.16 3hwiB1 GLU 14 HB2 -0.19 0.01 0.12 -0.04 2.09 1.99 3hwiB1 GLU 14 HB3 -0.08 0.02 0.09 -0.04 1.99 1.99 3hwiB1 GLU 14 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.18 3hwiB1 GLU 14 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 3hwiB1 SER 15 H -0.09 0.39 -0.27 -0.55 8.46 7.94 3hwiB1 SER 15 HA -0.09 0.02 0.50 -0.75 4.49 4.16 3hwiB1 SER 15 HB2 -0.31 0.11 0.04 -0.04 3.95 3.75 3hwiB1 SER 15 HB3 -0.15 -0.06 0.10 -0.04 3.93 3.77 3hwiB1 ASN 16 H -0.23 0.48 -0.72 -0.55 8.53 7.51 3hwiB1 ASN 16 HA -0.23 0.14 0.85 -0.75 4.76 4.76 3hwiB1 ASN 16 HB2 -1.33 0.12 -0.03 -0.04 2.88 1.60 3hwiB1 ASN 16 HB3 -0.61 -0.05 0.08 -0.04 2.79 2.17 3hwiB1 ASN 16 HD21 -0.97 -0.10 -0.10 -0.04 7.03 5.82 3hwiB1 ASN 16 HD22 -1.77 0.52 -0.02 -0.04 7.74 6.42 3hwiB1 LEU 17 H -0.14 0.26 -0.14 -0.55 8.37 7.80 3hwiB1 LEU 17 HA -0.29 0.05 0.27 -0.75 4.35 3.63 3hwiB1 LEU 17 HB2 -0.30 -0.01 0.07 -0.04 1.64 1.36 3hwiB1 LEU 17 HB3 -0.76 0.06 -0.01 -0.04 1.64 0.89 3hwiB1 LEU 17 HG -0.16 0.08 0.09 -0.04 1.64 1.61 3hwiB1 LEU 17 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.84 3hwiB1 LEU 17 HD23 -1.00 0.01 -0.09 -0.04 0.89 -0.23 3hwiB1 HIS 18 H -0.03 0.06 -0.37 -0.55 8.41 7.52 3hwiB1 HIS 18 HA 0.05 0.26 0.77 -0.75 4.63 4.95 3hwiB1 HIS 18 HB2 -0.00 -0.03 0.02 -0.04 3.26 3.21 3hwiB1 HIS 18 HB3 0.02 -0.01 0.12 -0.04 3.20 3.28 3hwiB1 HIS 18 HD2 0.03 0.05 -0.04 -0.04 6.97 6.96 3hwiB1 HIS 18 HE1 -0.01 -0.05 -0.08 -0.04 7.75 7.56 3hwiB1 ALA 19 H 0.05 0.39 -0.36 -0.55 8.40 7.93 3hwiB1 ALA 19 HA 0.05 0.11 0.67 -0.75 4.34 4.41 3hwiB1 ALA 19 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3hwiB1 PRO 20 HA 0.07 -0.01 0.44 -0.51 4.44 4.43 3hwiB1 PRO 20 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 3hwiB1 PRO 20 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 3hwiB1 PRO 20 HG2 0.05 0.01 0.09 -0.04 2.03 2.13 3hwiB1 PRO 20 HG3 0.05 0.04 0.10 -0.04 2.03 2.17 3hwiB1 PRO 20 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 3hwiB1 PRO 20 HD3 0.05 0.18 0.25 -0.04 3.65 4.09 3hwiB1 LYS 21 H 0.07 0.12 0.18 -0.55 8.42 8.24 3hwiB1 LYS 21 HA 0.07 -0.02 0.30 -0.75 4.32 3.93 3hwiB1 LYS 21 HB2 0.07 0.15 -0.19 -0.04 1.87 1.87 3hwiB1 LYS 21 HB3 0.07 0.04 0.16 -0.04 1.79 2.02 3hwiB1 LYS 21 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.45 3hwiB1 LYS 21 HG3 0.05 -0.04 -0.15 -0.04 1.46 1.28 3hwiB1 LYS 21 HD2 0.04 0.02 -0.06 -0.04 1.69 1.64 3hwiB1 LYS 21 HD3 0.05 0.07 -0.17 -0.04 1.68 1.58 3hwiB1 LYS 21 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3hwiB1 LYS 21 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 3hwiB1 VAL 22 H 0.10 0.37 -0.14 -0.55 8.24 8.02 3hwiB1 VAL 22 HA 0.07 0.28 0.98 -0.75 4.13 4.70 3hwiB1 VAL 22 HB 0.15 0.08 -0.03 -0.04 2.12 2.27 3hwiB1 VAL 22 HG13 0.12 -0.02 -0.22 -0.04 0.97 0.81 3hwiB1 VAL 22 HG23 0.24 0.02 -0.22 -0.04 0.95 0.95 3hwiB1 VAL 23 H -0.04 0.67 0.28 -0.55 8.24 8.61 3hwiB1 VAL 23 HA 0.13 0.23 0.95 -0.75 4.13 4.69 3hwiB1 VAL 23 HB 0.06 0.04 -0.14 -0.04 2.12 2.03 3hwiB1 VAL 23 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 3hwiB1 VAL 23 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 3hwiB1 PHE 24 H 0.31 0.28 0.12 -0.55 8.34 8.49 3hwiB1 PHE 24 HA 0.07 0.23 0.98 -0.75 4.62 5.15 3hwiB1 PHE 24 HB2 0.01 0.07 0.00 -0.04 3.15 3.19 3hwiB1 PHE 24 HB3 0.10 -0.09 -0.07 -0.04 3.06 2.96 3hwiB1 PHE 24 HD2 -0.07 0.00 -0.14 -0.04 7.28 7.04 3hwiB1 PHE 24 HE2 0.02 0.08 -0.20 -0.04 7.38 7.24 3hwiB1 PHE 24 HZ 0.17 -0.02 -0.16 -0.04 7.32 7.27 3hwiB1 VAL 25 H 0.17 0.69 0.33 -0.55 8.24 8.88 3hwiB1 VAL 25 HA 0.05 0.23 0.88 -0.75 4.13 4.54 3hwiB1 VAL 25 HB -0.07 -0.04 -0.04 -0.04 2.12 1.93 3hwiB1 VAL 25 HG13 -0.01 -0.03 -0.36 -0.04 0.97 0.53 3hwiB1 VAL 25 HG23 -0.04 0.02 -0.36 -0.04 0.95 0.53 3hwiB1 GLU 26 H -0.07 0.85 0.39 -0.55 8.60 9.22 3hwiB1 GLU 26 HA -0.80 0.19 0.91 -0.75 4.29 3.84 3hwiB1 GLU 26 HB2 -0.08 0.04 0.06 -0.04 2.09 2.06 3hwiB1 GLU 26 HB3 -0.04 0.01 0.16 -0.04 1.99 2.08 3hwiB1 GLU 26 HG2 -0.14 -0.11 -0.19 -0.04 2.34 1.85 3hwiB1 GLU 26 HG3 -0.70 -0.01 0.00 -0.04 2.34 1.58 3hwiB1 VAL 27 H -0.23 0.63 0.37 -0.55 8.24 8.45 3hwiB1 VAL 27 HA 0.01 0.24 0.85 -0.75 4.13 4.47 3hwiB1 VAL 27 HB 0.04 -0.07 0.03 -0.04 2.12 2.08 3hwiB1 VAL 27 HG13 0.17 -0.04 -0.25 -0.04 0.97 0.82 3hwiB1 VAL 27 HG23 0.02 0.03 -0.28 -0.04 0.95 0.68 3hwiB1 ASP 28 H 0.06 0.43 0.09 -0.55 8.40 8.43 3hwiB1 ASP 28 HA -0.04 0.01 0.86 -0.75 4.63 4.71 3hwiB1 ASP 28 HB2 -0.01 0.03 -0.11 -0.04 2.71 2.58 3hwiB1 ASP 28 HB3 0.01 0.25 -0.07 -0.04 2.70 2.85 3hwiB1 GLU 29 H -0.61 0.09 0.12 -0.55 8.60 7.66 3hwiB1 GLU 29 HA -1.45 0.09 0.51 -0.75 4.29 2.69 3hwiB1 GLU 29 HB2 -2.21 0.00 0.14 -0.04 2.09 -0.02 3hwiB1 GLU 29 HB3 -0.56 -0.05 0.13 -0.04 1.99 1.46 3hwiB1 GLU 29 HG2 -0.20 0.03 -0.17 -0.04 2.34 1.96 3hwiB1 GLU 29 HG3 -0.61 0.02 0.06 -0.04 2.34 1.77 3hwiB1 ASP 30 H -0.11 0.01 -0.18 -0.55 8.40 7.57 3hwiB1 ASP 30 HA 0.05 0.18 0.73 -0.75 4.63 4.83 3hwiB1 ASP 30 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 3hwiB1 ASP 30 HB3 0.02 -0.05 0.19 -0.04 2.70 2.82 3hwiB1 THR 31 H 0.10 0.31 0.21 -0.55 8.28 8.36 3hwiB1 THR 31 HA 0.08 0.11 0.33 -0.75 4.39 4.15 3hwiB1 THR 31 HB 0.02 0.04 0.17 -0.04 4.32 4.51 3hwiB1 THR 31 HG23 0.11 0.02 0.18 -0.04 1.22 1.48 3hwiB1 SER 32 H 0.06 -0.01 -0.53 -0.55 8.46 7.43 3hwiB1 SER 32 HA 0.08 0.25 0.88 -0.75 4.49 4.94 3hwiB1 SER 32 HB2 0.05 0.08 0.10 -0.04 3.95 4.14 3hwiB1 SER 32 HB3 0.04 -0.00 -0.00 -0.04 3.93 3.92 3hwiB1 ALA 33 H 0.08 0.34 -0.08 -0.55 8.40 8.20 3hwiB1 ALA 33 HA 0.07 0.08 0.45 -0.75 4.34 4.18 3hwiB1 ALA 33 HB3 0.08 -0.01 0.09 -0.04 1.41 1.53 3hwiB1 TYR 34 H 0.21 0.05 -0.30 -0.55 8.29 7.70 3hwiB1 TYR 34 HA 0.15 0.28 0.40 -0.75 4.56 4.63 3hwiB1 TYR 34 HB2 0.02 -0.10 0.00 -0.04 3.06 2.94 3hwiB1 TYR 34 HB3 0.03 0.00 -0.03 -0.04 2.98 2.94 3hwiB1 TYR 34 HD2 0.02 -0.08 -0.26 -0.04 7.15 6.79 3hwiB1 TYR 34 HE2 -0.17 0.04 -0.32 -0.04 6.85 6.36 3hwiB1 ASP 35 H 0.22 0.02 -0.32 -0.55 8.40 7.77 3hwiB1 ASP 35 HA 0.14 0.08 0.35 -0.75 4.63 4.44 3hwiB1 ASP 35 HB2 0.09 0.06 0.12 -0.04 2.71 2.94 3hwiB1 ASP 35 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 3hwiB1 ARG 36 H 0.05 0.15 -0.21 -0.55 8.46 7.91 3hwiB1 ARG 36 HA 0.00 0.00 0.40 -0.75 4.34 3.99 3hwiB1 ARG 36 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 3hwiB1 ARG 36 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 3hwiB1 ARG 36 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 3hwiB1 ARG 36 HG3 0.04 0.06 0.07 -0.04 1.67 1.80 3hwiB1 ARG 36 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 3hwiB1 ARG 36 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3hwiB1 ASP 37 H -0.01 0.48 0.05 -0.55 8.40 8.37 3hwiB1 ASP 37 HA -0.32 0.31 0.23 -0.75 4.63 4.10 3hwiB1 ASP 37 HB2 -0.17 -0.17 -0.05 -0.04 2.71 2.28 3hwiB1 ASP 37 HB3 -0.10 0.16 -0.04 -0.04 2.70 2.68 3hwiB1 HIS 38 H -0.47 0.25 0.32 -0.55 8.41 7.97 3hwiB1 HIS 38 HA 0.02 -0.05 0.57 -0.75 4.63 4.42 3hwiB1 HIS 38 HB2 0.06 -0.08 0.02 -0.04 3.26 3.22 3hwiB1 HIS 38 HB3 -0.24 0.03 -0.10 -0.04 3.20 2.85 3hwiB1 HIS 38 HD2 -0.90 0.51 -0.19 -0.04 6.97 6.34 3hwiB1 HIS 38 HE1 -0.08 -0.10 -0.13 -0.04 7.75 7.40 3hwiB1 ILE 39 H 0.04 0.06 0.08 -0.55 8.25 7.88 3hwiB1 ILE 39 HA -0.35 0.13 0.49 -0.75 4.18 3.69 3hwiB1 ILE 39 HB -0.62 -0.05 0.04 -0.04 1.89 1.22 3hwiB1 ILE 39 HG12 -2.07 0.12 -0.04 -0.04 1.49 -0.53 3hwiB1 ILE 39 HG13 -1.23 -0.12 -0.04 -0.04 1.21 -0.22 3hwiB1 ILE 39 HG23 -0.85 0.06 -0.12 -0.04 0.93 -0.02 3hwiB1 ILE 39 HD13 -1.88 -0.01 -0.11 -0.04 0.88 -1.16 3hwiB1 ALA 40 H -0.10 0.15 0.15 -0.55 8.40 8.05 3hwiB1 ALA 40 HA 0.08 0.03 0.35 -0.75 4.34 4.06 3hwiB1 ALA 40 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 3hwiB1 GLY 41 H 0.15 0.18 0.15 -0.55 8.43 8.36 3hwiB1 GLY 41 HA2 0.11 -0.01 0.30 -0.51 4.01 3.90 3hwiB1 GLY 41 HA3 0.07 0.14 0.45 -0.51 4.01 4.16 3hwiB1 ALA 42 H 0.08 0.37 -0.37 -0.55 8.40 7.93 3hwiB1 ALA 42 HA 0.18 0.18 0.59 -0.75 4.34 4.54 3hwiB1 ALA 42 HB3 0.27 -0.04 -0.08 -0.04 1.41 1.53 3hwiB1 ILE 43 H 0.10 0.54 0.38 -0.55 8.25 8.73 3hwiB1 ILE 43 HA -0.01 0.19 0.83 -0.75 4.18 4.45 3hwiB1 ILE 43 HB -0.08 -0.07 0.18 -0.04 1.89 1.88 3hwiB1 ILE 43 HG12 0.03 0.19 0.10 -0.04 1.49 1.77 3hwiB1 ILE 43 HG13 -0.04 -0.16 -0.29 -0.04 1.21 0.67 3hwiB1 ILE 43 HG23 0.02 0.08 -0.04 -0.04 0.93 0.94 3hwiB1 ILE 43 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 3hwiB1 LYS 44 H -0.30 0.30 0.21 -0.55 8.42 8.07 3hwiB1 LYS 44 HA -0.33 0.15 1.05 -0.75 4.32 4.43 3hwiB1 LYS 44 HB2 -1.77 0.03 -0.13 -0.04 1.87 -0.04 3hwiB1 LYS 44 HB3 -0.59 0.01 0.05 -0.04 1.79 1.22 3hwiB1 LYS 44 HG2 -0.21 -0.10 -0.31 -0.04 1.46 0.80 3hwiB1 LYS 44 HG3 -0.26 0.07 0.10 -0.04 1.46 1.33 3hwiB1 LYS 44 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.57 3hwiB1 LYS 44 HD3 -0.36 0.00 -0.05 -0.04 1.68 1.22 3hwiB1 LYS 44 HE2 -0.14 0.01 -0.07 -0.04 2.99 2.74 3hwiB1 LYS 44 HE3 -0.07 -0.14 -0.07 -0.04 2.99 2.66 3hwiB1 LEU 45 H -0.11 0.50 0.26 -0.55 8.37 8.47 3hwiB1 LEU 45 HA -0.09 0.20 0.55 -0.75 4.35 4.26 3hwiB1 LEU 45 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 3hwiB1 LEU 45 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.44 3hwiB1 LEU 45 HG -0.03 -0.00 -0.30 -0.04 1.64 1.26 3hwiB1 LEU 45 HD13 0.07 -0.00 -0.15 -0.04 0.93 0.81 3hwiB1 LEU 45 HD23 -0.10 0.06 0.00 -0.04 0.89 0.81 3hwiB1 ASP 46 H -0.04 0.24 0.08 -0.55 8.40 8.14 3hwiB1 ASP 46 HA 0.05 0.17 0.89 -0.75 4.63 4.98 3hwiB1 ASP 46 HB2 -0.06 0.18 0.03 -0.04 2.71 2.82 3hwiB1 ASP 46 HB3 -0.06 -0.08 0.20 -0.04 2.70 2.72 3hwiB1 TRP 47 H 0.39 0.25 0.14 -0.55 7.97 8.20 3hwiB1 TRP 47 HA 0.12 0.11 0.27 -0.75 4.62 4.37 3hwiB1 TRP 47 HB2 0.34 0.04 0.01 -0.04 3.23 3.57 3hwiB1 TRP 47 HB3 0.28 -0.00 -0.00 -0.04 3.23 3.47 3hwiB1 TRP 47 HD1 -0.01 0.10 0.12 -0.04 7.22 7.38 3hwiB1 TRP 47 HE1 -0.17 0.38 0.26 -0.04 10.20 10.63 3hwiB1 TRP 47 HE3 0.07 0.01 -0.14 -0.04 7.59 7.50 3hwiB1 TRP 47 HZ2 -0.05 0.03 0.03 -0.04 7.44 7.40 3hwiB1 TRP 47 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.03 3hwiB1 TRP 47 HH2 0.02 0.04 -0.01 -0.04 7.19 7.19 3hwiB1 ARG 48 H -0.62 -0.01 -0.16 -0.55 8.46 7.11 3hwiB1 ARG 48 HA -0.66 0.19 0.66 -0.75 4.34 3.78 3hwiB1 ARG 48 HB2 -0.46 -0.07 0.11 -0.04 1.90 1.44 3hwiB1 ARG 48 HB3 -0.46 0.12 0.01 -0.04 1.80 1.42 3hwiB1 ARG 48 HG2 -2.03 0.04 -0.00 -0.04 1.67 -0.37 3hwiB1 ARG 48 HG3 -1.50 -0.09 0.07 -0.04 1.67 0.11 3hwiB1 ARG 48 HD2 -0.32 -0.00 0.04 -0.04 3.22 2.89 3hwiB1 ARG 48 HD3 -0.41 0.07 0.02 -0.04 3.22 2.86 3hwiB1 THR 49 H -0.17 -0.08 -0.06 -0.55 8.28 7.42 3hwiB1 THR 49 HA -0.09 0.29 0.56 -0.75 4.39 4.39 3hwiB1 THR 49 HB -0.06 0.08 0.05 -0.04 4.32 4.34 3hwiB1 THR 49 HG23 -0.11 -0.00 -0.04 -0.04 1.22 1.03 3hwiB1 ASP 50 H -0.05 0.24 0.10 -0.55 8.40 8.14 3hwiB1 ASP 50 HA -0.03 0.23 0.86 -0.75 4.63 4.93 3hwiB1 ASP 50 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 3hwiB1 ASP 50 HB3 -0.07 0.04 0.01 -0.04 2.70 2.65 3hwiB1 LEU 51 H 0.04 0.15 -0.14 -0.55 8.37 7.87 3hwiB1 LEU 51 HA 0.02 0.22 0.77 -0.75 4.35 4.61 3hwiB1 LEU 51 HB2 0.21 0.06 0.01 -0.04 1.64 1.88 3hwiB1 LEU 51 HB3 -0.30 -0.04 0.09 -0.04 1.64 1.35 3hwiB1 LEU 51 HG -0.08 -0.04 -0.28 -0.04 1.64 1.20 3hwiB1 LEU 51 HD13 -0.21 -0.03 -0.16 -0.04 0.93 0.49 3hwiB1 LEU 51 HD23 -0.60 0.04 -0.19 -0.04 0.89 0.10 3hwiB1 GLN 52 H 0.08 0.14 -0.36 -0.55 8.47 7.78 3hwiB1 GLN 52 HA 0.26 0.14 0.98 -0.75 4.36 4.99 3hwiB1 ASP 53 H 0.10 0.62 0.08 -0.55 8.40 8.66 3hwiB1 ASP 53 HA 0.05 0.03 0.54 -0.75 4.63 4.49 3hwiB1 ASP 53 HB2 0.05 0.07 -0.07 -0.04 2.71 2.72 3hwiB1 ASP 53 HB3 0.02 0.21 0.06 -0.04 2.70 2.95 3hwiB1 PRO 54 HA -0.02 0.17 0.43 -0.51 4.44 4.50 3hwiB1 PRO 54 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 3hwiB1 PRO 54 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 3hwiB1 PRO 54 HG2 -0.00 -0.03 0.04 -0.04 2.03 2.00 3hwiB1 PRO 54 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3hwiB1 PRO 54 HD2 0.01 -0.04 0.20 -0.04 3.68 3.82 3hwiB1 PRO 54 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 3hwiB1 VAL 55 H -0.00 -0.08 -0.35 -0.55 8.24 7.27 3hwiB1 VAL 55 HA -0.01 0.25 0.87 -0.75 4.13 4.48 3hwiB1 VAL 55 HB -0.01 -0.12 0.09 -0.04 2.12 2.04 3hwiB1 VAL 55 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 3hwiB1 VAL 55 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 3hwiB1 LYS 56 H -0.00 -0.03 0.04 -0.55 8.42 7.87 3hwiB1 LYS 56 HA -0.02 0.19 0.68 -0.75 4.32 4.42 3hwiB1 LYS 56 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 3hwiB1 LYS 56 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 3hwiB1 LYS 56 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 3hwiB1 LYS 56 HG3 -0.00 0.02 -0.23 -0.04 1.46 1.20 3hwiB1 LYS 56 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 3hwiB1 LYS 56 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3hwiB1 LYS 56 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 3hwiB1 LYS 56 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3hwiB1 ARG 57 H -0.03 0.13 0.10 -0.55 8.46 8.11 3hwiB1 ARG 57 HA -0.05 0.19 0.79 -0.75 4.34 4.52 3hwiB1 ARG 57 HB2 -0.04 0.06 0.10 -0.04 1.90 1.98 3hwiB1 ARG 57 HB3 -0.04 -0.03 0.20 -0.04 1.80 1.89 3hwiB1 ARG 57 HG2 -0.12 -0.05 -0.19 -0.04 1.67 1.28 3hwiB1 ARG 57 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 3hwiB1 ARG 57 HD2 -0.05 0.06 0.00 -0.04 3.22 3.20 3hwiB1 ARG 57 HD3 -0.06 -0.04 0.02 -0.04 3.22 3.10 3hwiB1 ASP 58 H -0.06 0.53 0.17 -0.55 8.40 8.49 3hwiB1 ASP 58 HA -0.31 0.01 0.35 -0.75 4.63 3.93 3hwiB1 ASP 58 HB2 -0.02 -0.00 -0.37 -0.04 2.71 2.27 3hwiB1 ASP 58 HB3 0.01 0.11 -0.07 -0.04 2.70 2.72 3hwiB1 PHE 59 H -0.14 0.07 0.12 -0.55 8.34 7.84 3hwiB1 PHE 59 HA 0.26 0.32 0.73 -0.75 4.62 5.18 3hwiB1 PHE 59 HB2 0.04 0.01 0.04 -0.04 3.15 3.20 3hwiB1 PHE 59 HB3 0.12 0.07 0.17 -0.04 3.06 3.37 3hwiB1 PHE 59 HD2 0.27 0.13 0.01 -0.04 7.28 7.65 3hwiB1 PHE 59 HE2 0.29 -0.04 -0.05 -0.04 7.38 7.54 3hwiB1 PHE 59 HZ 0.02 -0.14 -0.06 -0.04 7.32 7.10 3hwiB1 VAL 60 H 0.47 0.22 0.05 -0.55 8.24 8.43 3hwiB1 VAL 60 HA 0.14 0.06 0.48 -0.75 4.13 4.05 3hwiB1 VAL 60 HB 0.09 -0.13 0.01 -0.04 2.12 2.05 3hwiB1 VAL 60 HG13 0.14 0.05 -0.36 -0.04 0.97 0.76 3hwiB1 VAL 60 HG23 0.19 0.05 -0.16 -0.04 0.95 1.00 3hwiB1 ASP 61 H 0.07 0.05 0.12 -0.55 8.40 8.10 3hwiB1 ASP 61 HA 0.19 0.25 0.58 -0.75 4.63 4.90 3hwiB1 ASP 61 HB2 0.08 -0.02 0.20 -0.04 2.71 2.93 3hwiB1 ASP 61 HB3 0.08 0.11 0.10 -0.04 2.70 2.95 3hwiB1 ALA 62 H 0.09 0.19 0.14 -0.55 8.40 8.28 3hwiB1 ALA 62 HA -0.48 0.16 0.29 -0.75 4.34 3.55 3hwiB1 ALA 62 HB3 0.13 0.06 -0.02 -0.04 1.41 1.54 3hwiB1 GLN 63 H 0.00 0.07 -0.10 -0.55 8.47 7.90 3hwiB1 GLN 63 HA 0.00 0.17 0.58 -0.75 4.36 4.36 3hwiB1 GLN 63 HB2 0.01 0.03 0.08 -0.04 2.15 2.24 3hwiB1 GLN 63 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 3hwiB1 GLN 63 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 3hwiB1 GLN 63 HG3 -0.00 0.01 -0.10 -0.04 2.39 2.25 3hwiB1 GLN 63 HE21 0.01 0.07 0.04 -0.04 6.97 7.05 3hwiB1 GLN 63 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3hwiB1 GLN 64 H -0.01 0.04 -0.22 -0.55 8.47 7.74 3hwiB1 GLN 64 HA -0.01 0.10 0.43 -0.75 4.36 4.12 3hwiB1 GLN 64 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 3hwiB1 GLN 64 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 3hwiB1 GLN 64 HG2 0.01 0.07 0.03 -0.04 2.40 2.48 3hwiB1 GLN 64 HG3 0.02 -0.10 0.04 -0.04 2.39 2.31 3hwiB1 GLN 64 HE21 0.03 0.01 0.04 -0.04 6.97 7.00 3hwiB1 GLN 64 HE22 0.02 0.05 0.03 -0.04 7.69 7.74 3hwiB1 PHE 65 H -0.02 0.52 -0.25 -0.55 8.34 8.03 3hwiB1 PHE 65 HA -0.20 0.06 0.42 -0.75 4.62 4.15 3hwiB1 PHE 65 HB2 -0.54 0.08 -0.06 -0.04 3.15 2.59 3hwiB1 PHE 65 HB3 -0.58 0.08 0.01 -0.04 3.06 2.52 3hwiB1 PHE 65 HD2 -0.24 0.01 -0.08 -0.04 7.28 6.93 3hwiB1 PHE 65 HE2 -0.44 0.01 -0.11 -0.04 7.38 6.80 3hwiB1 PHE 65 HZ -1.60 -0.00 -0.15 -0.04 7.32 5.52 3hwiB1 SER 66 H -0.03 0.50 -0.16 -0.55 8.46 8.22 3hwiB1 SER 66 HA 0.01 -0.02 0.37 -0.75 4.49 4.08 3hwiB1 SER 66 HB2 0.01 0.03 0.27 -0.04 3.95 4.21 3hwiB1 SER 66 HB3 0.05 0.25 0.15 -0.04 3.93 4.33 3hwiB1 LYS 67 H -0.06 0.52 -0.18 -0.55 8.42 8.14 3hwiB1 LYS 67 HA -0.04 0.03 0.49 -0.75 4.32 4.04 3hwiB1 LYS 67 HB2 -0.03 0.01 0.13 -0.04 1.87 1.95 3hwiB1 LYS 67 HB3 -0.04 0.07 0.18 -0.04 1.79 1.96 3hwiB1 LYS 67 HG2 -0.04 -0.00 -0.08 -0.04 1.46 1.29 3hwiB1 LYS 67 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 3hwiB1 LYS 67 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3hwiB1 LYS 67 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 3hwiB1 LYS 67 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 3hwiB1 LYS 67 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 3hwiB1 LEU 68 H -0.14 0.59 -0.10 -0.55 8.37 8.18 3hwiB1 LEU 68 HA -0.12 0.00 0.44 -0.75 4.35 3.92 3hwiB1 LEU 68 HB2 -0.11 0.06 0.16 -0.04 1.64 1.71 3hwiB1 LEU 68 HB3 -0.31 0.11 0.21 -0.04 1.64 1.61 3hwiB1 LEU 68 HG -0.24 -0.00 -0.30 -0.04 1.64 1.05 3hwiB1 LEU 68 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.82 3hwiB1 LEU 68 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.67 3hwiB1 LEU 69 H -0.50 0.56 -0.12 -0.55 8.37 7.77 3hwiB1 LEU 69 HA -0.30 0.01 0.39 -0.75 4.35 3.70 3hwiB1 LEU 69 HB2 -0.91 0.14 0.07 -0.04 1.64 0.91 3hwiB1 LEU 69 HB3 -0.62 0.07 -0.14 -0.04 1.64 0.91 3hwiB1 LEU 69 HG -0.46 -0.03 -0.10 -0.04 1.64 1.00 3hwiB1 LEU 69 HD13 -0.76 0.00 -0.12 -0.04 0.93 0.01 3hwiB1 LEU 69 HD23 -1.65 0.00 -0.17 -0.04 0.89 -0.96 3hwiB1 SER 70 H -0.11 0.61 -0.07 -0.55 8.46 8.35 3hwiB1 SER 70 HA 0.02 -0.06 0.44 -0.75 4.49 4.13 3hwiB1 SER 70 HB2 -0.03 0.04 0.24 -0.04 3.95 4.17 3hwiB1 SER 70 HB3 0.00 0.25 0.18 -0.04 3.93 4.33 3hwiB1 GLU 71 H -0.07 0.64 -0.06 -0.55 8.60 8.56 3hwiB1 GLU 71 HA -0.03 -0.01 0.50 -0.75 4.29 4.00 3hwiB1 GLU 71 HB2 -0.07 0.15 0.18 -0.04 2.09 2.31 3hwiB1 GLU 71 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.91 3hwiB1 GLU 71 HG2 -0.03 -0.07 0.07 -0.04 2.34 2.27 3hwiB1 GLU 71 HG3 -0.04 0.09 0.13 -0.04 2.34 2.48 3hwiB1 ARG 72 H -0.09 0.34 -0.21 -0.55 8.46 7.94 3hwiB1 ARG 72 HA -0.05 0.09 0.60 -0.75 4.34 4.23 3hwiB1 ARG 72 HB2 -0.11 -0.02 0.05 -0.04 1.90 1.79 3hwiB1 ARG 72 HB3 -0.07 -0.06 0.06 -0.04 1.80 1.69 3hwiB1 ARG 72 HG2 -0.11 0.16 0.03 -0.04 1.67 1.71 3hwiB1 ARG 72 HG3 -0.11 -0.09 -0.00 -0.04 1.67 1.43 3hwiB1 ARG 72 HD2 -0.10 0.02 0.10 -0.04 3.22 3.20 3hwiB1 ARG 72 HD3 -0.06 0.08 0.06 -0.04 3.22 3.25 3hwiB1 GLY 73 H -0.03 0.25 -0.53 -0.55 8.43 7.58 3hwiB1 GLY 73 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 3hwiB1 GLY 73 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 3hwiB1 ILE 74 H -0.03 0.61 0.01 -0.55 8.25 8.29 3hwiB1 ILE 74 HA 0.06 0.16 0.76 -0.75 4.18 4.40 3hwiB1 ILE 74 HB -0.13 -0.09 -0.09 -0.04 1.89 1.54 3hwiB1 ILE 74 HG12 -0.03 0.06 -0.40 -0.04 1.49 1.08 3hwiB1 ILE 74 HG13 -0.07 -0.08 -0.14 -0.04 1.21 0.88 3hwiB1 ILE 74 HG23 0.09 0.01 -0.22 -0.04 0.93 0.78 3hwiB1 ILE 74 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.64 3hwiB1 ALA 75 H 0.16 0.18 0.05 -0.55 8.40 8.24 3hwiB1 ALA 75 HA 0.25 0.20 0.76 -0.75 4.34 4.80 3hwiB1 ALA 75 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 3hwiB1 ASN 76 H -0.05 0.17 0.15 -0.55 8.53 8.25 3hwiB1 ASN 76 HA 0.06 0.11 0.34 -0.75 4.76 4.52 3hwiB1 ASN 76 HB2 -0.16 -0.03 0.14 -0.04 2.88 2.78 3hwiB1 ASN 76 HB3 -0.20 0.07 0.06 -0.04 2.79 2.67 3hwiB1 ASN 76 HD21 -0.69 0.35 0.04 -0.04 7.03 6.69 3hwiB1 ASN 76 HD22 -0.33 0.02 0.05 -0.04 7.74 7.43 3hwiB1 GLU 77 H 0.02 -0.04 -0.22 -0.55 8.60 7.82 3hwiB1 GLU 77 HA -0.03 0.19 0.67 -0.75 4.29 4.36 3hwiB1 GLU 77 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 3hwiB1 GLU 77 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 3hwiB1 GLU 77 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 3hwiB1 GLU 77 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3hwiB1 ASP 78 H 0.15 0.08 -0.35 -0.55 8.40 7.74 3hwiB1 ASP 78 HA 0.09 0.10 0.60 -0.75 4.63 4.67 3hwiB1 ASP 78 HB2 0.18 0.05 -0.04 -0.04 2.71 2.87 3hwiB1 ASP 78 HB3 0.09 0.10 -0.24 -0.04 2.70 2.61 3hwiB1 THR 79 H 0.09 0.87 0.38 -0.55 8.28 9.06 3hwiB1 THR 79 HA 0.11 0.29 0.84 -0.75 4.39 4.88 3hwiB1 THR 79 HB 0.08 -0.00 0.20 -0.04 4.32 4.56 3hwiB1 THR 79 HG23 -0.01 -0.03 -0.29 -0.04 1.22 0.84 3hwiB1 VAL 80 H -0.03 0.64 0.21 -0.55 8.24 8.51 3hwiB1 VAL 80 HA -0.17 0.21 0.74 -0.75 4.13 4.16 3hwiB1 VAL 80 HB -0.56 -0.00 0.15 -0.04 2.12 1.66 3hwiB1 VAL 80 HG13 -0.71 -0.03 -0.24 -0.04 0.97 -0.06 3hwiB1 VAL 80 HG23 -0.37 0.03 -0.16 -0.04 0.95 0.40 3hwiB1 ILE 81 H -0.28 0.77 0.34 -0.55 8.25 8.53 3hwiB1 ILE 81 HA -0.13 0.26 0.98 -0.75 4.18 4.53 3hwiB1 ILE 81 HB -1.16 -0.07 0.05 -0.04 1.89 0.67 3hwiB1 ILE 81 HG12 -0.38 0.09 -0.31 -0.04 1.49 0.85 3hwiB1 ILE 81 HG13 -0.63 0.01 -0.20 -0.04 1.21 0.34 3hwiB1 ILE 81 HG23 0.00 -0.03 -0.25 -0.04 0.93 0.62 3hwiB1 ILE 81 HD13 -0.09 0.02 -0.28 -0.04 0.88 0.48 3hwiB1 LEU 82 H 0.01 0.78 0.36 -0.55 8.37 8.98 3hwiB1 LEU 82 HA 0.04 0.33 0.91 -0.75 4.35 4.87 3hwiB1 LEU 82 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 3hwiB1 LEU 82 HB3 0.06 -0.11 -0.01 -0.04 1.64 1.54 3hwiB1 LEU 82 HG -0.21 0.01 -0.29 -0.04 1.64 1.11 3hwiB1 LEU 82 HD13 -0.07 0.02 -0.24 -0.04 0.93 0.60 3hwiB1 LEU 82 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.75 3hwiB1 TYR 83 H -0.05 0.55 0.45 -0.55 8.29 8.69 3hwiB1 TYR 83 HA 0.08 0.06 0.80 -0.75 4.56 4.75 3hwiB1 TYR 83 HB2 0.06 -0.13 0.10 -0.04 3.06 3.05 3hwiB1 TYR 83 HB3 0.09 0.12 -0.30 -0.04 2.98 2.86 3hwiB1 TYR 83 HD2 0.06 -0.01 -0.20 -0.04 7.15 6.96 3hwiB1 TYR 83 HE2 0.03 0.05 -0.19 -0.04 6.85 6.70 3hwiB1 GLY 84 H 0.19 0.22 0.36 -0.55 8.43 8.65 3hwiB1 GLY 84 HA2 -0.06 0.13 0.35 -0.51 4.01 3.93 3hwiB1 GLY 84 HA3 0.01 0.26 0.52 -0.51 4.01 4.29 3hwiB1 GLY 85 H 0.07 0.14 0.19 -0.55 8.43 8.28 3hwiB1 GLY 85 HA2 0.13 0.07 0.63 -0.51 4.01 4.32 3hwiB1 GLY 85 HA3 0.10 0.13 0.43 -0.51 4.01 4.16 3hwiB1 ASN 86 H 0.12 0.23 0.22 -0.55 8.53 8.56 3hwiB1 ASN 86 HA 0.14 0.16 0.39 -0.75 4.76 4.70 3hwiB1 ASN 86 HB2 0.36 -0.06 -0.05 -0.04 2.88 3.09 3hwiB1 ASN 86 HB3 0.35 0.12 0.15 -0.04 2.79 3.36 3hwiB1 ASN 86 HD21 0.07 0.08 0.02 -0.04 7.03 7.16 3hwiB1 ASN 86 HD22 0.12 -0.08 -0.18 -0.04 7.74 7.56 3hwiB1 ASN 87 H 0.11 0.06 -0.03 -0.55 8.53 8.12 3hwiB1 ASN 87 HA 0.05 0.11 0.32 -0.75 4.76 4.48 3hwiB1 ASN 87 HB2 0.19 0.06 0.08 -0.04 2.88 3.16 3hwiB1 ASN 87 HB3 -0.02 0.20 0.14 -0.04 2.79 3.08 3hwiB1 ASN 87 HD21 -0.23 0.03 -0.08 -0.04 7.03 6.71 3hwiB1 ASN 87 HD22 -0.39 0.00 -0.11 -0.04 7.74 7.20 3hwiB1 ASN 88 H 0.16 0.19 -0.42 -0.55 8.53 7.91 3hwiB1 ASN 88 HA 0.16 -0.09 0.21 -0.75 4.76 4.29 3hwiB1 ASN 88 HB2 0.08 0.31 -0.21 -0.04 2.88 3.02 3hwiB1 ASN 88 HB3 0.14 -0.07 0.13 -0.04 2.79 2.94 3hwiB1 ASN 88 HD21 0.13 0.46 0.06 -0.04 7.03 7.63 3hwiB1 ASN 88 HD22 0.02 0.01 -0.16 -0.04 7.74 7.57 3hwiB1 TRP 89 H 0.31 0.40 -0.29 -0.55 7.97 7.84 3hwiB1 TRP 89 HA -0.35 0.11 0.32 -0.75 4.62 3.94 3hwiB1 TRP 89 HB2 -0.24 0.37 0.22 -0.04 3.23 3.53 3hwiB1 TRP 89 HB3 -0.02 -0.25 0.17 -0.04 3.23 3.09 3hwiB1 TRP 89 HD1 -0.86 -0.07 0.09 -0.04 7.22 6.34 3hwiB1 TRP 89 HE1 -1.14 0.32 0.21 -0.04 10.20 9.54 3hwiB1 TRP 89 HE3 -0.03 -0.06 0.05 -0.04 7.59 7.52 3hwiB1 TRP 89 HZ2 -0.27 -0.02 0.07 -0.04 7.44 7.18 3hwiB1 TRP 89 HZ3 0.11 0.01 0.03 -0.04 7.13 7.23 3hwiB1 TRP 89 HH2 0.13 0.01 0.03 -0.04 7.19 7.33 3hwiB1 PHE 90 H 0.35 0.06 -0.04 -0.55 8.34 8.15 3hwiB1 PHE 90 HA -0.21 0.23 0.54 -0.75 4.62 4.43 3hwiB1 PHE 90 HB2 -0.20 -0.15 -0.02 -0.04 3.15 2.74 3hwiB1 PHE 90 HB3 -0.16 0.05 -0.27 -0.04 3.06 2.64 3hwiB1 PHE 90 HD2 -0.84 -0.04 -0.10 -0.04 7.28 6.26 3hwiB1 PHE 90 HE2 -2.83 0.05 -0.05 -0.04 7.38 4.51 3hwiB1 PHE 90 HZ -1.34 0.05 -0.04 -0.04 7.32 5.95 3hwiB1 ALA 91 H 0.18 0.01 -0.42 -0.55 8.40 7.62 3hwiB1 ALA 91 HA 0.11 0.07 0.46 -0.75 4.34 4.22 3hwiB1 ALA 91 HB3 0.09 0.05 -0.15 -0.04 1.41 1.36 3hwiB1 ALA 92 H 0.18 0.63 -0.28 -0.55 8.40 8.38 3hwiB1 ALA 92 HA 0.08 0.09 0.46 -0.75 4.34 4.21 3hwiB1 ALA 92 HB3 0.20 0.07 -0.02 -0.04 1.41 1.61 3hwiB1 TYR 93 H 0.15 0.17 -0.41 -0.55 8.29 7.66 3hwiB1 TYR 93 HA 0.04 0.05 0.57 -0.75 4.56 4.47 3hwiB1 TYR 93 HB2 -0.37 0.08 0.22 -0.04 3.06 2.95 3hwiB1 TYR 93 HB3 -0.31 0.12 0.25 -0.04 2.98 3.00 3hwiB1 TYR 93 HD2 -0.14 0.01 -0.03 -0.04 7.15 6.96 3hwiB1 TYR 93 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 3hwiB1 ALA 94 H 0.07 0.41 -0.08 -0.55 8.40 8.25 3hwiB1 ALA 94 HA -0.22 0.04 0.42 -0.75 4.34 3.82 3hwiB1 ALA 94 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 3hwiB1 TYR 95 H 0.28 0.36 -0.43 -0.55 8.29 7.95 3hwiB1 TYR 95 HA 0.17 0.06 0.33 -0.75 4.56 4.37 3hwiB1 TYR 95 HB2 0.08 0.00 0.01 -0.04 3.06 3.11 3hwiB1 TYR 95 HB3 0.22 0.07 0.11 -0.04 2.98 3.34 3hwiB1 TYR 95 HD2 0.38 -0.03 -0.41 -0.04 7.15 7.05 3hwiB1 TYR 95 HE2 0.41 0.14 -0.09 -0.04 6.85 7.26 3hwiB1 TRP 96 H 0.49 0.44 -0.23 -0.55 7.97 8.13 3hwiB1 TRP 96 HA -0.14 0.06 0.35 -0.75 4.62 4.13 3hwiB1 TRP 96 HB2 -0.26 0.03 0.12 -0.04 3.23 3.07 3hwiB1 TRP 96 HB3 -0.16 0.06 0.20 -0.04 3.23 3.28 3hwiB1 TRP 96 HD1 -3.38 0.03 0.03 -0.04 7.22 3.86 3hwiB1 TRP 96 HE1 -0.82 0.55 0.17 -0.04 10.20 10.06 3hwiB1 TRP 96 HE3 -0.36 0.11 -0.06 -0.04 7.59 7.25 3hwiB1 TRP 96 HZ2 -0.30 0.01 0.05 -0.04 7.44 7.16 3hwiB1 TRP 96 HZ3 -1.22 -0.03 -0.06 -0.04 7.13 5.78 3hwiB1 TRP 96 HH2 -0.13 -0.06 -0.01 -0.04 7.19 6.94 3hwiB1 TYR 97 H 0.12 0.48 -0.28 -0.55 8.29 8.07 3hwiB1 TYR 97 HA -0.85 -0.03 0.36 -0.75 4.56 3.29 3hwiB1 TYR 97 HB2 -0.47 0.15 0.16 -0.04 3.06 2.86 3hwiB1 TYR 97 HB3 -0.32 0.11 0.07 -0.04 2.98 2.80 3hwiB1 TYR 97 HD2 -0.96 0.01 -0.15 -0.04 7.15 6.01 3hwiB1 TYR 97 HE2 -0.29 0.02 -0.00 -0.04 6.85 6.54 3hwiB1 PHE 98 H 0.24 0.72 -0.05 -0.55 8.34 8.70 3hwiB1 PHE 98 HA 0.09 -0.03 0.44 -0.75 4.62 4.36 3hwiB1 PHE 98 HB2 -0.17 0.11 0.09 -0.04 3.15 3.14 3hwiB1 PHE 98 HB3 -0.07 0.02 -0.09 -0.04 3.06 2.88 3hwiB1 PHE 98 HD2 -0.16 0.18 -0.09 -0.04 7.28 7.17 3hwiB1 PHE 98 HE2 -0.23 -0.04 -0.15 -0.04 7.38 6.92 3hwiB1 PHE 98 HZ -0.19 -0.01 -0.16 -0.04 7.32 6.91 3hwiB1 LYS 99 H -0.15 0.50 -0.29 -0.55 8.42 7.94 3hwiB1 LYS 99 HA -0.03 0.13 0.38 -0.75 4.32 4.04 3hwiB1 LYS 99 HB2 -0.16 0.06 0.13 -0.04 1.87 1.86 3hwiB1 LYS 99 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 3hwiB1 LYS 99 HG2 -0.21 0.16 -0.03 -0.04 1.46 1.34 3hwiB1 LYS 99 HG3 0.41 -0.06 -0.03 -0.04 1.46 1.74 3hwiB1 LYS 99 HD2 -0.05 0.00 -0.14 -0.04 1.69 1.47 3hwiB1 LYS 99 HD3 -0.36 -0.02 -0.06 -0.04 1.68 1.20 3hwiB1 LYS 99 HE2 0.16 -0.07 0.00 -0.04 2.99 3.04 3hwiB1 LYS 99 HE3 0.07 -0.09 0.00 -0.04 2.99 2.93 3hwiB1 LEU 100 H -0.74 0.71 0.05 -0.55 8.37 7.86 3hwiB1 LEU 100 HA -0.64 -0.00 0.57 -0.75 4.35 3.52 3hwiB1 LEU 100 HB2 -1.66 0.04 0.10 -0.04 1.64 0.08 3hwiB1 LEU 100 HB3 -1.23 0.17 0.11 -0.04 1.64 0.65 3hwiB1 LEU 100 HG -1.15 -0.07 -0.10 -0.04 1.64 0.28 3hwiB1 LEU 100 HD13 -0.69 0.00 -0.07 -0.04 0.93 0.14 3hwiB1 LEU 100 HD23 -1.11 -0.02 -0.05 -0.04 0.89 -0.33 3hwiB1 TYR 101 H -0.34 0.44 -0.35 -0.55 8.29 7.49 3hwiB1 TYR 101 HA -0.15 0.23 0.70 -0.75 4.56 4.59 3hwiB1 TYR 101 HB2 -0.43 0.07 0.05 -0.04 3.06 2.71 3hwiB1 TYR 101 HB3 0.11 -0.11 0.16 -0.04 2.98 3.10 3hwiB1 TYR 101 HD2 -0.66 0.26 -0.04 -0.04 7.15 6.66 3hwiB1 TYR 101 HE2 -0.41 -0.09 -0.05 -0.04 6.85 6.26 3hwiB1 GLY 102 H -0.05 0.33 -0.40 -0.55 8.43 7.76 3hwiB1 GLY 102 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 3hwiB1 GLY 102 HA3 0.05 -0.02 0.18 -0.51 4.01 3.71 3hwiB1 HIS 103 H 0.27 0.44 -0.11 -0.55 8.41 8.47 3hwiB1 HIS 103 HA 0.18 0.02 0.47 -0.75 4.63 4.54 3hwiB1 HIS 103 HB2 0.45 -0.02 -0.02 -0.04 3.26 3.63 3hwiB1 HIS 103 HB3 0.27 -0.05 -0.13 -0.04 3.20 3.24 3hwiB1 HIS 103 HD2 0.04 -0.09 -0.74 -0.04 6.97 6.13 3hwiB1 HIS 103 HE1 0.28 0.11 -0.04 -0.04 7.75 8.06 3hwiB1 GLU 104 H -0.28 0.13 0.21 -0.55 8.60 8.11 3hwiB1 GLU 104 HA 0.02 0.11 0.44 -0.75 4.29 4.10 3hwiB1 GLU 104 HB2 -0.09 -0.01 0.18 -0.04 2.09 2.13 3hwiB1 GLU 104 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 3hwiB1 GLU 104 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 3hwiB1 GLU 104 HG3 -0.08 0.06 0.17 -0.04 2.34 2.45 3hwiB1 LYS 105 H -0.10 0.16 0.06 -0.55 8.42 7.98 3hwiB1 LYS 105 HA 0.06 0.18 0.75 -0.75 4.32 4.56 3hwiB1 LYS 105 HB2 0.08 0.18 0.19 -0.04 1.87 2.28 3hwiB1 LYS 105 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 3hwiB1 LYS 105 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 3hwiB1 LYS 105 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 3hwiB1 LYS 105 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 3hwiB1 LYS 105 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 3hwiB1 LYS 105 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3hwiB1 LYS 105 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 3hwiB1 VAL 106 H 0.08 0.46 0.23 -0.55 8.24 8.46 3hwiB1 VAL 106 HA -0.06 0.23 0.76 -0.75 4.13 4.30 3hwiB1 VAL 106 HB -0.21 0.02 -0.22 -0.04 2.12 1.67 3hwiB1 VAL 106 HG13 -0.20 0.01 -0.23 -0.04 0.97 0.51 3hwiB1 VAL 106 HG23 -0.37 -0.03 -0.11 -0.04 0.95 0.40 3hwiB1 LYS 107 H -0.01 0.64 0.34 -0.55 8.42 8.83 3hwiB1 LYS 107 HA 0.34 0.25 0.82 -0.75 4.32 4.97 3hwiB1 LYS 107 HB2 -0.04 -0.08 -0.24 -0.04 1.87 1.47 3hwiB1 LYS 107 HB3 0.03 -0.05 -0.51 -0.04 1.79 1.23 3hwiB1 LYS 107 HG2 0.04 0.16 -0.38 -0.04 1.46 1.25 3hwiB1 LYS 107 HG3 0.03 -0.14 -0.98 -0.04 1.46 0.33 3hwiB1 LYS 107 HD2 -0.18 -0.08 -0.28 -0.04 1.69 1.11 3hwiB1 LYS 107 HD3 -0.22 -0.00 -0.36 -0.04 1.68 1.05 3hwiB1 LYS 107 HE2 -0.05 0.26 -0.05 -0.04 2.99 3.10 3hwiB1 LYS 107 HE3 -0.06 -0.09 -0.13 -0.04 2.99 2.67 3hwiB1 LEU 108 H 0.13 0.58 0.30 -0.55 8.37 8.84 3hwiB1 LEU 108 HA 0.09 0.17 0.90 -0.75 4.35 4.76 3hwiB1 LEU 108 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 3hwiB1 LEU 108 HB3 0.07 -0.07 -0.10 -0.04 1.64 1.50 3hwiB1 LEU 108 HG -0.38 0.07 -0.03 -0.04 1.64 1.26 3hwiB1 LEU 108 HD13 -0.90 -0.01 -0.04 -0.04 0.93 -0.06 3hwiB1 LEU 108 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 3hwiB1 LEU 109 H 0.17 0.67 0.28 -0.55 8.37 8.94 3hwiB1 LEU 109 HA 0.19 0.20 0.72 -0.75 4.35 4.71 3hwiB1 LEU 109 HB2 0.24 0.09 -0.05 -0.04 1.64 1.87 3hwiB1 LEU 109 HB3 0.24 -0.19 0.17 -0.04 1.64 1.82 3hwiB1 LEU 109 HG 0.36 0.08 -0.16 -0.04 1.64 1.87 3hwiB1 LEU 109 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3hwiB1 LEU 109 HD23 0.33 -0.01 -0.23 -0.04 0.89 0.93 3hwiB1 ASP 110 H 0.18 0.61 0.23 -0.55 8.40 8.87 3hwiB1 ASP 110 HA 0.19 -0.01 0.34 -0.75 4.63 4.40 3hwiB1 ASP 110 HB2 0.19 0.13 0.09 -0.04 2.71 3.07 3hwiB1 ASP 110 HB3 0.16 -0.08 0.12 -0.04 2.70 2.86 3hwiB1 GLY 111 H 0.01 0.21 0.05 -0.55 8.43 8.16 3hwiB1 GLY 111 HA2 0.03 -0.07 -0.14 -0.51 4.01 3.32 3hwiB1 GLY 111 HA3 0.10 0.16 0.62 -0.51 4.01 4.38 3hwiB1 GLY 112 H 0.17 0.66 -0.45 -0.55 8.43 8.26 3hwiB1 GLY 112 HA2 0.25 0.12 0.38 -0.51 4.01 4.25 3hwiB1 GLY 112 HA3 0.19 -0.05 0.50 -0.51 4.01 4.14 3hwiB1 ARG 113 H 0.24 0.55 0.24 -0.55 8.46 8.93 3hwiB1 ARG 113 HA 0.20 0.13 0.26 -0.75 4.34 4.18 3hwiB1 ARG 113 HB2 0.27 -0.03 -0.12 -0.04 1.90 1.98 3hwiB1 ARG 113 HB3 0.17 -0.13 -0.14 -0.04 1.80 1.66 3hwiB1 ARG 113 HG2 0.16 0.02 -0.27 -0.04 1.67 1.54 3hwiB1 ARG 113 HG3 0.17 0.09 -0.07 -0.04 1.67 1.82 3hwiB1 ARG 113 HD2 0.12 -0.16 -0.05 -0.04 3.22 3.08 3hwiB1 ARG 113 HD3 0.11 0.09 -0.08 -0.04 3.22 3.30 3hwiB1 LYS 114 H 0.15 0.11 0.01 -0.55 8.42 8.13 3hwiB1 LYS 114 HA 0.11 0.05 0.32 -0.75 4.32 4.05 3hwiB1 LYS 114 HB2 0.09 -0.22 0.17 -0.04 1.87 1.86 3hwiB1 LYS 114 HB3 0.09 0.15 0.17 -0.04 1.79 2.16 3hwiB1 LYS 114 HG2 0.04 0.16 -0.31 -0.04 1.46 1.31 3hwiB1 LYS 114 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 3hwiB1 LYS 114 HD2 0.03 0.06 0.03 -0.04 1.69 1.77 3hwiB1 LYS 114 HD3 0.05 -0.24 0.08 -0.04 1.68 1.53 3hwiB1 LYS 114 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.73 3hwiB1 LYS 114 HE3 -0.01 0.43 -0.00 -0.04 2.99 3.37 3hwiB1 LYS 115 H 0.14 0.36 -0.28 -0.55 8.42 8.08 3hwiB1 LYS 115 HA 0.07 0.07 0.53 -0.75 4.32 4.24 3hwiB1 LYS 115 HB2 0.09 0.07 0.16 -0.04 1.87 2.15 3hwiB1 LYS 115 HB3 0.16 0.05 -0.04 -0.04 1.79 1.92 3hwiB1 LYS 115 HG2 0.10 0.02 0.01 -0.04 1.46 1.55 3hwiB1 LYS 115 HG3 0.10 -0.02 -0.18 -0.04 1.46 1.32 3hwiB1 LYS 115 HD2 0.04 -0.02 0.10 -0.04 1.69 1.77 3hwiB1 LYS 115 HD3 0.05 -0.01 0.05 -0.04 1.68 1.72 3hwiB1 LYS 115 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 3hwiB1 LYS 115 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 3hwiB1 TRP 116 H 0.33 0.38 -0.31 -0.55 7.97 7.83 3hwiB1 TRP 116 HA 0.01 -0.01 0.33 -0.75 4.62 4.19 3hwiB1 TRP 116 HB2 -0.00 0.04 0.03 -0.04 3.23 3.26 3hwiB1 TRP 116 HB3 0.01 0.09 0.10 -0.04 3.23 3.39 3hwiB1 TRP 116 HD1 -0.03 0.03 -0.35 -0.04 7.22 6.83 3hwiB1 TRP 116 HE1 -0.09 0.48 -0.40 -0.04 10.20 10.16 3hwiB1 TRP 116 HE3 -0.01 -0.06 -0.04 -0.04 7.59 7.43 3hwiB1 TRP 116 HZ2 -0.15 0.10 -0.01 -0.04 7.44 7.34 3hwiB1 TRP 116 HZ3 -0.02 -0.04 0.00 -0.04 7.13 7.03 3hwiB1 TRP 116 HH2 -0.19 0.03 -0.10 -0.04 7.19 6.88 3hwiB1 GLU 117 H 0.25 0.59 -0.09 -0.55 8.60 8.80 3hwiB1 GLU 117 HA 0.10 0.14 0.41 -0.75 4.29 4.18 3hwiB1 GLU 117 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 3hwiB1 GLU 117 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 3hwiB1 GLU 117 HG2 0.15 0.05 -0.05 -0.04 2.34 2.45 3hwiB1 GLU 117 HG3 0.24 0.01 -0.04 -0.04 2.34 2.50 3hwiB1 LEU 118 H 0.07 0.42 -0.18 -0.55 8.37 8.13 3hwiB1 LEU 118 HA 0.01 0.02 0.47 -0.75 4.35 4.09 3hwiB1 LEU 118 HB2 0.03 0.10 0.21 -0.04 1.64 1.94 3hwiB1 LEU 118 HB3 0.02 0.04 0.19 -0.04 1.64 1.86 3hwiB1 LEU 118 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 3hwiB1 LEU 118 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 3hwiB1 LEU 118 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3hwiB1 ASP 119 H -0.04 0.56 -0.17 -0.55 8.40 8.21 3hwiB1 ASP 119 HA -0.07 0.01 0.50 -0.75 4.63 4.32 3hwiB1 ASP 119 HB2 -0.23 0.15 0.13 -0.04 2.71 2.71 3hwiB1 ASP 119 HB3 -0.21 -0.06 0.04 -0.04 2.70 2.44 3hwiB1 GLY 120 H -0.08 0.30 -0.61 -0.55 8.43 7.49 3hwiB1 GLY 120 HA2 -0.06 0.04 0.27 -0.51 4.01 3.76 3hwiB1 GLY 120 HA3 -0.08 0.03 0.49 -0.51 4.01 3.93 3hwiB1 ARG 121 H -0.38 0.24 -0.18 -0.55 8.46 7.60 3hwiB1 ARG 121 HA -0.36 0.07 0.38 -0.75 4.34 3.67 3hwiB1 ARG 121 HB2 -2.13 -0.03 0.03 -0.04 1.90 -0.28 3hwiB1 ARG 121 HB3 -1.56 0.02 0.03 -0.04 1.80 0.25 3hwiB1 ARG 121 HG2 -0.60 0.02 -0.05 -0.04 1.67 1.00 3hwiB1 ARG 121 HG3 -0.57 -0.01 -0.08 -0.04 1.67 0.96 3hwiB1 ARG 121 HD2 -1.27 -0.08 -0.01 -0.04 3.22 1.83 3hwiB1 ARG 121 HD3 -1.42 0.04 -0.04 -0.04 3.22 1.76 3hwiB1 PRO 122 HA 0.05 0.07 0.43 -0.51 4.44 4.48 3hwiB1 PRO 122 HB2 0.05 0.07 0.01 -0.04 2.28 2.36 3hwiB1 PRO 122 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3hwiB1 PRO 122 HG2 0.10 -0.01 0.08 -0.04 2.03 2.15 3hwiB1 PRO 122 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 3hwiB1 PRO 122 HD2 -0.18 0.02 0.19 -0.04 3.68 3.67 3hwiB1 PRO 122 HD3 -0.12 0.16 0.21 -0.04 3.65 3.86 3hwiB1 LEU 123 H 0.07 0.15 0.19 -0.55 8.37 8.23 3hwiB1 LEU 123 HA 0.06 0.19 0.81 -0.75 4.35 4.65 3hwiB1 LEU 123 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 3hwiB1 LEU 123 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 3hwiB1 LEU 123 HG 0.33 0.13 -0.59 -0.04 1.64 1.47 3hwiB1 LEU 123 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 3hwiB1 LEU 123 HD23 -0.07 -0.02 -0.29 -0.04 0.89 0.47 3hwiB1 SER 124 H -0.27 0.60 0.35 -0.55 8.46 8.60 3hwiB1 SER 124 HA -0.12 0.12 0.96 -0.75 4.49 4.69 3hwiB1 SER 124 HB2 -0.05 0.02 -0.11 -0.04 3.95 3.77 3hwiB1 SER 124 HB3 -0.17 0.08 -0.01 -0.04 3.93 3.79 3hwiB1 SER 125 H -0.13 0.11 0.17 -0.55 8.46 8.07 3hwiB1 SER 125 HA -0.26 0.31 0.82 -0.75 4.49 4.60 3hwiB1 SER 125 HB2 -0.05 0.01 0.23 -0.04 3.95 4.10 3hwiB1 SER 125 HB3 -0.09 0.25 0.19 -0.04 3.93 4.24 3hwiB1 ASP 126 H -0.06 -0.07 -0.08 -0.55 8.40 7.64 3hwiB1 ASP 126 HA 0.03 0.12 0.65 -0.75 4.63 4.67 3hwiB1 ASP 126 HB2 0.05 -0.06 0.05 -0.04 2.71 2.72 3hwiB1 ASP 126 HB3 0.05 0.13 0.04 -0.04 2.70 2.88 3hwiB1 PRO 127 HA 0.10 0.12 0.44 -0.51 4.44 4.60 3hwiB1 PRO 127 HB2 0.06 0.04 -0.02 -0.04 2.28 2.31 3hwiB1 PRO 127 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 3hwiB1 PRO 127 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 3hwiB1 PRO 127 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 3hwiB1 PRO 127 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 3hwiB1 PRO 127 HD3 0.04 0.16 0.24 -0.04 3.65 4.04 3hwiB1 VAL 128 H 0.09 0.21 0.17 -0.55 8.24 8.16 3hwiB1 VAL 128 HA 0.06 0.13 0.82 -0.75 4.13 4.39 3hwiB1 VAL 128 HB 0.08 -0.01 0.05 -0.04 2.12 2.19 3hwiB1 VAL 128 HG13 0.06 0.03 -0.26 -0.04 0.97 0.76 3hwiB1 VAL 128 HG23 0.05 0.04 -0.20 -0.04 0.95 0.80 3hwiB1 SER 129 H 0.04 0.24 0.02 -0.55 8.46 8.22 3hwiB1 SER 129 HA 0.02 0.14 0.61 -0.75 4.49 4.51 3hwiB1 SER 129 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 3hwiB1 SER 129 HB3 0.03 -0.01 -0.12 -0.04 3.93 3.79 3hwiB1 ARG 130 H 0.02 0.20 0.05 -0.55 8.46 8.17 3hwiB1 ARG 130 HA 0.03 0.08 0.69 -0.75 4.34 4.39 3hwiB1 ARG 130 HB2 0.02 0.15 0.05 -0.04 1.90 2.07 3hwiB1 ARG 130 HB3 0.03 0.11 0.07 -0.04 1.80 1.97 3hwiB1 ARG 130 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 3hwiB1 ARG 130 HG3 0.04 -0.12 -0.04 -0.04 1.67 1.51 3hwiB1 ARG 130 HD2 0.05 -0.06 0.01 -0.04 3.22 3.17 3hwiB1 ARG 130 HD3 0.02 0.20 0.03 -0.04 3.22 3.44 3hwiB1 PRO 131 HA 0.01 -0.03 0.50 -0.51 4.44 4.41 3hwiB1 PRO 131 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 3hwiB1 PRO 131 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 3hwiB1 PRO 131 HG2 0.02 -0.00 0.09 -0.04 2.03 2.11 3hwiB1 PRO 131 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 3hwiB1 PRO 131 HD2 0.03 0.11 0.22 -0.04 3.68 3.99 3hwiB1 PRO 131 HD3 0.03 0.16 0.29 -0.04 3.65 4.09 3hwiB1 VAL 132 H 0.01 -0.01 0.18 -0.55 8.24 7.86 3hwiB1 VAL 132 HA 0.00 0.18 0.44 -0.75 4.13 4.00 3hwiB1 VAL 132 HB -0.01 0.09 0.06 -0.04 2.12 2.22 3hwiB1 VAL 132 HG13 -0.01 0.03 0.13 -0.04 0.97 1.08 3hwiB1 VAL 132 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 3hwiB1 THR 133 H 0.01 0.56 0.35 -0.55 8.28 8.65 3hwiB1 THR 133 HA 0.02 0.15 0.74 -0.75 4.39 4.54 3hwiB1 THR 133 HB 0.06 -0.16 -0.11 -0.04 4.32 4.07 3hwiB1 THR 133 HG23 0.05 0.03 -0.34 -0.04 1.22 0.92 3hwiB1 SER 134 H 0.03 0.16 0.04 -0.55 8.46 8.15 3hwiB1 SER 134 HA 0.02 0.21 0.95 -0.75 4.49 4.91 3hwiB1 SER 134 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 3hwiB1 SER 134 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 3hwiB1 TYR 135 H 0.11 0.22 0.04 -0.55 8.29 8.10 3hwiB1 TYR 135 HA -0.01 0.03 0.76 -0.75 4.56 4.59 3hwiB1 TYR 135 HB2 -0.06 0.21 -0.08 -0.04 3.06 3.08 3hwiB1 TYR 135 HB3 -0.12 0.08 0.11 -0.04 2.98 3.01 3hwiB1 TYR 135 HD2 -0.03 -0.03 -0.43 -0.04 7.15 6.63 3hwiB1 TYR 135 HE2 0.23 0.09 -0.37 -0.04 6.85 6.75 3hwiB1 THR 136 H -0.59 0.18 0.10 -0.55 8.28 7.42 3hwiB1 THR 136 HA 0.00 0.11 0.94 -0.75 4.39 4.69 3hwiB1 THR 136 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 3hwiB1 THR 136 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.04 3hwiB1 ALA 137 H 0.13 0.08 0.07 -0.55 8.40 8.13 3hwiB1 ALA 137 HA 0.30 0.15 0.48 -0.75 4.34 4.51 3hwiB1 ALA 137 HB3 0.27 0.00 0.09 -0.04 1.41 1.73 3hwiB1 SER 138 H 0.18 0.49 0.22 -0.55 8.46 8.81 3hwiB1 SER 138 HA 0.06 0.08 0.75 -0.75 4.49 4.62 3hwiB1 SER 138 HB2 0.05 0.05 -0.13 -0.04 3.95 3.89 3hwiB1 SER 138 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 3hwiB1 PRO 139 HA 0.10 -0.03 0.50 -0.51 4.44 4.50 3hwiB1 PRO 139 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 3hwiB1 PRO 139 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 3hwiB1 PRO 139 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 3hwiB1 PRO 139 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 3hwiB1 PRO 139 HD2 0.02 0.10 0.19 -0.04 3.68 3.96 3hwiB1 PRO 139 HD3 0.03 0.10 0.18 -0.04 3.65 3.92 3hwiB1 PRO 140 HA -0.47 0.45 0.37 -0.51 4.44 4.28 3hwiB1 PRO 140 HB2 -0.23 -0.04 -0.07 -0.04 2.28 1.90 3hwiB1 PRO 140 HB3 -0.58 0.02 0.04 -0.04 2.02 1.45 3hwiB1 PRO 140 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.06 3hwiB1 PRO 140 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 3hwiB1 PRO 140 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 3hwiB1 PRO 140 HD3 0.17 0.04 0.20 -0.04 3.65 4.02 3hwiB1 ASP 141 H -0.34 0.65 0.35 -0.55 8.40 8.51 3hwiB1 ASP 141 HA -0.08 0.09 0.93 -0.75 4.63 4.83 3hwiB1 ASP 141 HB2 -0.09 0.10 0.14 -0.04 2.71 2.82 3hwiB1 ASP 141 HB3 -0.18 0.11 0.29 -0.04 2.70 2.88 3hwiB1 ASN 142 H -0.03 0.34 0.05 -0.55 8.53 8.35 3hwiB1 ASN 142 HA -0.01 0.06 0.51 -0.75 4.76 4.56 3hwiB1 ASN 142 HB2 0.08 0.05 0.09 -0.04 2.88 3.05 3hwiB1 ASN 142 HB3 0.19 0.03 0.14 -0.04 2.79 3.12 3hwiB1 ASN 142 HD21 0.13 -0.03 -0.02 -0.04 7.03 7.07 3hwiB1 ASN 142 HD22 0.10 0.01 0.01 -0.04 7.74 7.82 3hwiB1 THR 143 H 0.02 0.09 -0.34 -0.55 8.28 7.50 3hwiB1 THR 143 HA 0.07 0.10 0.56 -0.75 4.39 4.38 3hwiB1 THR 143 HB 0.07 0.04 0.11 -0.04 4.32 4.50 3hwiB1 THR 143 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 3hwiB1 ILE 144 H 0.02 0.31 -0.28 -0.55 8.25 7.75 3hwiB1 ILE 144 HA 0.31 0.42 1.02 -0.75 4.18 5.18 3hwiB1 ILE 144 HB 0.31 -0.04 0.19 -0.04 1.89 2.32 3hwiB1 ILE 144 HG12 -0.24 0.31 0.12 -0.04 1.49 1.63 3hwiB1 ILE 144 HG13 -0.41 -0.12 -0.11 -0.04 1.21 0.54 3hwiB1 ILE 144 HG23 0.27 0.01 -0.12 -0.04 0.93 1.05 3hwiB1 ILE 144 HD13 -0.62 -0.02 -0.05 -0.04 0.88 0.14 3hwiB1 ARG 145 H 0.08 0.44 -0.21 -0.55 8.46 8.21 3hwiB1 ARG 145 HA 0.19 0.17 1.06 -0.75 4.34 5.00 3hwiB1 ARG 145 HB2 0.09 0.03 -0.09 -0.04 1.90 1.89 3hwiB1 ARG 145 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 3hwiB1 ARG 145 HG2 -0.64 -0.03 -0.21 -0.04 1.67 0.75 3hwiB1 ARG 145 HG3 0.13 0.01 0.14 -0.04 1.67 1.92 3hwiB1 ARG 145 HD2 0.09 0.03 -0.04 -0.04 3.22 3.27 3hwiB1 ARG 145 HD3 -0.09 -0.01 -0.07 -0.04 3.22 3.02 3hwiB1 ALA 146 H -0.01 0.54 0.09 -0.55 8.40 8.47 3hwiB1 ALA 146 HA -0.01 0.26 1.01 -0.75 4.34 4.85 3hwiB1 ALA 146 HB3 0.02 0.01 -0.16 -0.04 1.41 1.24 3hwiB1 PHE 147 H 0.19 0.21 0.14 -0.55 8.34 8.32 3hwiB1 PHE 147 HA 0.17 0.14 0.84 -0.75 4.62 5.01 3hwiB1 PHE 147 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 3hwiB1 PHE 147 HB3 0.05 -0.02 0.10 -0.04 3.06 3.15 3hwiB1 PHE 147 HD2 0.05 0.01 0.01 -0.04 7.28 7.31 3hwiB1 PHE 147 HE2 0.04 0.05 -0.03 -0.04 7.38 7.40 3hwiB1 PHE 147 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 3hwiB1 ARG 148 H 0.27 0.19 0.14 -0.55 8.46 8.51 3hwiB1 ARG 148 HA -0.09 0.06 0.25 -0.75 4.34 3.81 3hwiB1 ARG 148 HB2 0.03 0.12 0.02 -0.04 1.90 2.04 3hwiB1 ARG 148 HB3 0.17 0.01 0.10 -0.04 1.80 2.04 3hwiB1 ARG 148 HG2 0.12 -0.08 0.12 -0.04 1.67 1.78 3hwiB1 ARG 148 HG3 0.04 0.01 0.01 -0.04 1.67 1.68 3hwiB1 ARG 148 HD2 -0.01 0.08 -0.02 -0.04 3.22 3.23 3hwiB1 ARG 148 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 3hwiB1 ASP 149 H 0.07 0.06 -0.19 -0.55 8.40 7.80 3hwiB1 ASP 149 HA 0.00 0.13 0.32 -0.75 4.63 4.33 3hwiB1 ASP 149 HB2 0.02 -0.05 0.08 -0.04 2.71 2.73 3hwiB1 ASP 149 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 3hwiB1 GLU 150 H 0.06 0.09 -0.08 -0.55 8.60 8.12 3hwiB1 GLU 150 HA 0.02 0.12 0.48 -0.75 4.29 4.15 3hwiB1 GLU 150 HB2 0.04 0.08 0.05 -0.04 2.09 2.22 3hwiB1 GLU 150 HB3 0.07 -0.05 0.09 -0.04 1.99 2.06 3hwiB1 GLU 150 HG2 0.06 0.09 0.10 -0.04 2.34 2.55 3hwiB1 GLU 150 HG3 0.02 0.06 -0.25 -0.04 2.34 2.13 3hwiB1 VAL 151 H -0.09 0.30 -0.32 -0.55 8.24 7.57 3hwiB1 VAL 151 HA -0.12 0.08 0.45 -0.75 4.13 3.79 3hwiB1 VAL 151 HB -0.37 0.07 0.01 -0.04 2.12 1.78 3hwiB1 VAL 151 HG13 -0.37 0.01 -0.19 -0.04 0.97 0.38 3hwiB1 VAL 151 HG23 -0.83 -0.01 -0.21 -0.04 0.95 -0.14 3hwiB1 LEU 152 H -0.02 0.46 -0.03 -0.55 8.37 8.23 3hwiB1 LEU 152 HA 0.08 0.07 0.50 -0.75 4.35 4.25 3hwiB1 LEU 152 HB2 0.00 0.09 0.18 -0.04 1.64 1.88 3hwiB1 LEU 152 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 3hwiB1 LEU 152 HG 0.04 -0.03 0.08 -0.04 1.64 1.69 3hwiB1 LEU 152 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.77 3hwiB1 LEU 152 HD23 -0.01 0.02 0.05 -0.04 0.89 0.90 3hwiB1 ALA 153 H 0.00 0.44 -0.11 -0.55 8.40 8.18 3hwiB1 ALA 153 HA 0.01 0.08 0.50 -0.75 4.34 4.18 3hwiB1 ALA 153 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 3hwiB1 ALA 154 H 0.00 0.21 -0.78 -0.55 8.40 7.28 3hwiB1 ALA 154 HA 0.02 0.09 0.63 -0.75 4.34 4.33 3hwiB1 ALA 154 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 3hwiB1 ILE 155 H 0.02 0.33 -0.26 -0.55 8.25 7.80 3hwiB1 ILE 155 HA 0.04 0.05 0.46 -0.75 4.18 3.98 3hwiB1 ILE 155 HB 0.04 0.05 0.14 -0.04 1.89 2.08 3hwiB1 ILE 155 HG12 0.04 0.01 0.05 -0.04 1.49 1.55 3hwiB1 ILE 155 HG13 0.04 0.10 0.15 -0.04 1.21 1.46 3hwiB1 ILE 155 HG23 0.05 0.02 -0.11 -0.04 0.93 0.86 3hwiB1 ILE 155 HD13 0.11 -0.01 0.10 -0.04 0.88 1.03 3hwiB1 ASN 156 H 0.05 0.20 0.17 -0.55 8.53 8.40 3hwiB1 ASN 156 HA 0.04 0.01 0.27 -0.75 4.76 4.33 3hwiB1 ASN 156 HB2 0.03 0.21 0.02 -0.04 2.88 3.09 3hwiB1 ASN 156 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 3hwiB1 ASN 156 HD21 0.04 -0.04 -0.10 -0.04 7.03 6.88 3hwiB1 ASN 156 HD22 0.03 0.04 -0.13 -0.04 7.74 7.64 3hwiB1 VAL 157 H 0.03 0.38 -0.51 -0.55 8.24 7.59 3hwiB1 VAL 157 HA 0.02 0.12 0.85 -0.75 4.13 4.37 3hwiB1 VAL 157 HB 0.02 -0.00 0.04 -0.04 2.12 2.14 3hwiB1 VAL 157 HG13 0.02 -0.04 -0.04 -0.04 0.97 0.87 3hwiB1 VAL 157 HG23 0.02 0.06 -0.20 -0.04 0.95 0.80 3hwiB1 LYS 158 H 0.03 0.60 0.21 -0.55 8.42 8.71 3hwiB1 LYS 158 HA 0.03 0.15 0.88 -0.75 4.32 4.63 3hwiB1 LYS 158 HB2 0.03 -0.02 -0.07 -0.04 1.87 1.78 3hwiB1 LYS 158 HB3 0.04 0.10 -0.22 -0.04 1.79 1.66 3hwiB1 LYS 158 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.24 3hwiB1 LYS 158 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.29 3hwiB1 LYS 158 HD2 0.03 -0.02 -0.16 -0.04 1.69 1.50 3hwiB1 LYS 158 HD3 0.04 -0.01 -0.30 -0.04 1.68 1.37 3hwiB1 LYS 158 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.88 3hwiB1 LYS 158 HE3 0.03 0.01 -0.10 -0.04 2.99 2.90 3hwiB1 ASN 159 H 0.02 0.51 0.21 -0.55 8.53 8.73 3hwiB1 ASN 159 HA 0.04 0.07 0.60 -0.75 4.76 4.72 3hwiB1 ASN 159 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.90 3hwiB1 ASN 159 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 3hwiB1 ASN 159 HD21 0.00 0.38 0.08 -0.04 7.03 7.45 3hwiB1 ASN 159 HD22 -0.03 -0.00 -0.22 -0.04 7.74 7.45 3hwiB1 LEU 160 H 0.08 0.26 0.14 -0.55 8.37 8.31 3hwiB1 LEU 160 HA 0.15 0.25 0.87 -0.75 4.35 4.86 3hwiB1 LEU 160 HB2 0.19 -0.03 0.09 -0.04 1.64 1.85 3hwiB1 LEU 160 HB3 0.29 -0.07 -0.04 -0.04 1.64 1.78 3hwiB1 LEU 160 HG 0.08 0.19 -0.26 -0.04 1.64 1.61 3hwiB1 LEU 160 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 3hwiB1 LEU 160 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.75 3hwiB1 ILE 161 H 0.14 0.71 0.29 -0.55 8.25 8.84 3hwiB1 ILE 161 HA 0.02 0.30 0.86 -0.75 4.18 4.61 3hwiB1 ILE 161 HB 0.03 -0.16 0.16 -0.04 1.89 1.88 3hwiB1 ILE 161 HG12 0.00 0.05 -0.19 -0.04 1.49 1.32 3hwiB1 ILE 161 HG13 -0.09 -0.02 -0.13 -0.04 1.21 0.93 3hwiB1 ILE 161 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 3hwiB1 ILE 161 HD13 0.02 0.01 -0.34 -0.04 0.88 0.53 3hwiB1 ASP 162 H -0.11 0.90 0.34 -0.55 8.40 8.98 3hwiB1 ASP 162 HA -1.01 0.12 0.78 -0.75 4.63 3.77 3hwiB1 ASP 162 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 3hwiB1 ASP 162 HB3 -0.03 0.01 0.07 -0.04 2.70 2.71 3hwiB1 VAL 163 H -0.21 0.60 0.35 -0.55 8.24 8.44 3hwiB1 VAL 163 HA -0.00 0.33 0.52 -0.75 4.13 4.22 3hwiB1 VAL 163 HB 0.25 -0.09 0.25 -0.04 2.12 2.49 3hwiB1 VAL 163 HG13 0.09 0.05 -0.07 -0.04 0.97 1.01 3hwiB1 VAL 163 HG23 0.15 0.00 0.01 -0.04 0.95 1.07 3hwiB1 ARG 164 H -0.05 0.12 -0.31 -0.55 8.46 7.67 3hwiB1 ARG 164 HA 0.13 0.01 0.57 -0.75 4.34 4.29 3hwiB1 ARG 164 HB2 0.02 0.13 -0.05 -0.04 1.90 1.95 3hwiB1 ARG 164 HB3 0.05 -0.04 0.08 -0.04 1.80 1.85 3hwiB1 ARG 164 HG2 0.10 -0.12 -0.05 -0.04 1.67 1.56 3hwiB1 ARG 164 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.54 3hwiB1 ARG 164 HD2 0.00 0.07 -0.07 -0.04 3.22 3.19 3hwiB1 ARG 164 HD3 0.15 -0.02 -0.24 -0.04 3.22 3.06 3hwiB1 SER 165 H 0.07 0.05 0.15 -0.55 8.46 8.19 3hwiB1 SER 165 HA -0.02 0.15 0.48 -0.75 4.49 4.35 3hwiB1 SER 165 HB2 0.01 0.07 0.14 -0.04 3.95 4.12 3hwiB1 SER 165 HB3 0.04 0.03 0.16 -0.04 3.93 4.12 3hwiB1 PRO 166 HA 0.02 0.17 0.40 -0.51 4.44 4.52 3hwiB1 PRO 166 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 3hwiB1 PRO 166 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 3hwiB1 PRO 166 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 3hwiB1 PRO 166 HG3 -0.09 0.13 0.08 -0.04 2.03 2.12 3hwiB1 PRO 166 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 3hwiB1 PRO 166 HD3 -0.07 0.14 0.23 -0.04 3.65 3.91 3hwiB1 ASP 167 H 0.02 0.09 -0.21 -0.55 8.40 7.75 3hwiB1 ASP 167 HA 0.03 0.12 0.46 -0.75 4.63 4.49 3hwiB1 ASP 167 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 3hwiB1 ASP 167 HB3 0.02 0.03 -0.06 -0.04 2.70 2.65 3hwiB1 GLU 168 H 0.03 0.05 -0.37 -0.55 8.60 7.77 3hwiB1 GLU 168 HA -0.02 0.40 0.56 -0.75 4.29 4.47 3hwiB1 GLU 168 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 3hwiB1 GLU 168 HB3 -0.06 0.12 -0.07 -0.04 1.99 1.94 3hwiB1 GLU 168 HG2 0.02 0.23 -0.27 -0.04 2.34 2.28 3hwiB1 GLU 168 HG3 0.03 -0.15 -0.18 -0.04 2.34 2.01 3hwiB1 PHE 169 H 0.12 0.40 -0.18 -0.55 8.34 8.12 3hwiB1 PHE 169 HA -0.13 0.08 0.24 -0.75 4.62 4.06 3hwiB1 PHE 169 HB2 -0.12 -0.03 -0.06 -0.04 3.15 2.90 3hwiB1 PHE 169 HB3 -0.08 -0.01 0.05 -0.04 3.06 2.97 3hwiB1 PHE 169 HD2 -0.15 -0.09 -0.16 -0.04 7.28 6.83 3hwiB1 PHE 169 HE2 -0.29 -0.09 -0.19 -0.04 7.38 6.77 3hwiB1 PHE 169 HZ -0.53 0.32 -0.10 -0.04 7.32 6.97 3hwiB1 SER 170 H 0.13 0.36 -0.28 -0.55 8.46 8.12 3hwiB1 SER 170 HA -0.01 0.36 0.14 -0.75 4.49 4.22 3hwiB1 SER 170 HB2 0.06 -0.16 -0.05 -0.04 3.95 3.75 3hwiB1 SER 170 HB3 0.13 0.06 -0.05 -0.04 3.93 4.02 3hwiB1 GLY 171 H -0.04 0.26 -0.51 -0.55 8.43 7.59 3hwiB1 GLY 171 HA2 -0.06 0.02 0.26 -0.51 4.01 3.71 3hwiB1 GLY 171 HA3 -0.05 0.15 0.65 -0.51 4.01 4.25 3hwiB1 LYS 172 H 0.00 0.04 -0.16 -0.55 8.42 7.75 3hwiB1 LYS 172 HA 0.01 0.07 0.38 -0.75 4.32 4.03 3hwiB1 LYS 172 HB2 0.02 -0.04 0.07 -0.04 1.87 1.87 3hwiB1 LYS 172 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 3hwiB1 LYS 172 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 3hwiB1 LYS 172 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 3hwiB1 LYS 172 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.54 3hwiB1 LYS 172 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 3hwiB1 LYS 172 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3hwiB1 LYS 172 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hwiB1 ILE 173 H 0.01 0.41 -0.20 -0.55 8.25 7.91 3hwiB1 ILE 173 HA 0.03 0.17 0.75 -0.75 4.18 4.37 3hwiB1 ILE 173 HB 0.02 -0.14 -0.23 -0.04 1.89 1.50 3hwiB1 ILE 173 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 3hwiB1 ILE 173 HG13 0.02 0.28 -0.17 -0.04 1.21 1.30 3hwiB1 ILE 173 HG23 0.03 -0.04 -0.28 -0.04 0.93 0.60 3hwiB1 ILE 173 HD13 0.02 -0.04 -0.16 -0.04 0.88 0.66 3hwiB1 LEU 174 H 0.04 0.12 0.05 -0.55 8.37 8.03 3hwiB1 LEU 174 HA 0.08 0.13 0.38 -0.75 4.35 4.18 3hwiB1 LEU 174 HB2 0.07 0.01 0.02 -0.04 1.64 1.70 3hwiB1 LEU 174 HB3 0.07 -0.06 0.04 -0.04 1.64 1.64 3hwiB1 LEU 174 HG 0.13 -0.00 -0.31 -0.04 1.64 1.41 3hwiB1 LEU 174 HD13 0.20 0.03 -0.26 -0.04 0.93 0.86 3hwiB1 LEU 174 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 3hwiB1 ALA 175 H 0.05 0.19 0.01 -0.55 8.40 8.10 3hwiB1 ALA 175 HA 0.06 0.06 0.39 -0.75 4.34 4.09 3hwiB1 ALA 175 HB3 0.07 0.04 -0.04 -0.04 1.41 1.43 3hwiB1 PRO 176 HA 0.03 0.06 0.47 -0.51 4.44 4.48 3hwiB1 PRO 176 HB2 -0.34 0.01 -0.10 -0.04 2.28 1.82 3hwiB1 PRO 176 HB3 0.04 -0.01 0.08 -0.04 2.02 2.10 3hwiB1 PRO 176 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 3hwiB1 PRO 176 HG3 0.07 -0.01 0.04 -0.04 2.03 2.09 3hwiB1 PRO 176 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 3hwiB1 PRO 176 HD3 0.05 0.13 0.14 -0.04 3.65 3.93 3hwiB1 ALA 177 H 0.08 0.07 0.15 -0.55 8.40 8.15 3hwiB1 ALA 177 HA 0.04 0.16 0.37 -0.75 4.34 4.16 3hwiB1 ALA 177 HB3 0.09 -0.00 0.11 -0.04 1.41 1.58 3hwiB1 HIS 178 H 0.18 -0.01 -0.14 -0.55 8.41 7.90 3hwiB1 HIS 178 HA 0.05 0.16 0.36 -0.75 4.63 4.44 3hwiB1 HIS 178 HB2 0.06 0.02 0.17 -0.04 3.26 3.47 3hwiB1 HIS 178 HB3 0.05 -0.02 0.08 -0.04 3.20 3.28 3hwiB1 HIS 178 HD2 0.09 0.00 0.02 -0.04 6.97 7.04 3hwiB1 HIS 178 HE1 0.12 -0.02 0.00 -0.04 7.75 7.80 3hwiB1 LEU 179 H -0.02 0.60 -0.43 -0.55 8.37 7.97 3hwiB1 LEU 179 HA 0.01 0.12 0.80 -0.75 4.35 4.52 3hwiB1 PRO 180 HA 0.03 0.09 0.26 -0.51 4.44 4.31 3hwiB1 PRO 180 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 3hwiB1 PRO 180 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 3hwiB1 PRO 180 HG2 0.05 -0.00 0.06 -0.04 2.03 2.09 3hwiB1 PRO 180 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 3hwiB1 PRO 180 HD2 0.04 0.05 0.20 -0.04 3.68 3.92 3hwiB1 PRO 180 HD3 0.05 0.13 0.04 -0.04 3.65 3.83 3hwiB1 GLN 185 HA 0.02 -0.15 0.19 -0.75 4.36 3.67 3hwiB1 ARG 186 H 0.08 0.35 0.21 -0.55 8.46 8.54 3hwiB1 ARG 186 HA 0.12 0.03 0.42 -0.75 4.34 4.15 3hwiB1 ARG 186 HB2 0.08 0.01 0.02 -0.04 1.90 1.97 3hwiB1 ARG 186 HB3 0.18 0.09 0.04 -0.04 1.80 2.07 3hwiB1 ARG 186 HG2 0.01 0.07 -0.24 -0.04 1.67 1.48 3hwiB1 ARG 186 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.53 3hwiB1 ARG 186 HD2 0.06 -0.03 0.09 -0.04 3.22 3.30 3hwiB1 ARG 186 HD3 0.04 0.12 0.22 -0.04 3.22 3.57 3hwiB1 PRO 187 HA 0.27 0.19 0.79 -0.51 4.44 5.19 3hwiB1 PRO 187 HB2 0.02 0.00 0.06 -0.04 2.28 2.33 3hwiB1 PRO 187 HB3 0.08 -0.06 -0.05 -0.04 2.02 1.94 3hwiB1 PRO 187 HG2 0.06 0.02 -0.01 -0.04 2.03 2.05 3hwiB1 PRO 187 HG3 0.06 -0.02 -0.02 -0.04 2.03 2.02 3hwiB1 PRO 187 HD2 0.11 0.08 0.17 -0.04 3.68 4.00 3hwiB1 PRO 187 HD3 0.11 0.09 0.05 -0.04 3.65 3.86 3hwiB1 GLY 188 H -0.21 0.20 0.15 -0.55 8.43 8.03 3hwiB1 GLY 188 HA2 -0.25 0.05 0.13 -0.51 4.01 3.43 3hwiB1 GLY 188 HA3 -0.11 0.13 0.76 -0.51 4.01 4.27 3hwiB1 HIS 189 H -0.61 0.46 0.30 -0.55 8.41 8.02 3hwiB1 HIS 189 HA -0.84 0.03 0.65 -0.75 4.63 3.71 3hwiB1 HIS 189 HB2 -0.19 -0.18 0.08 -0.04 3.26 2.94 3hwiB1 HIS 189 HB3 -0.70 0.10 -0.13 -0.04 3.20 2.42 3hwiB1 HIS 189 HD2 -0.09 0.37 -0.41 -0.04 6.97 6.80 3hwiB1 HIS 189 HE1 -0.41 0.34 -0.26 -0.04 7.75 7.37 3hwiB1 ILE 190 H 0.24 0.02 0.07 -0.55 8.25 8.02 3hwiB1 ILE 190 HA 0.03 0.25 0.48 -0.75 4.18 4.20 3hwiB1 ILE 190 HB -0.05 -0.08 0.01 -0.04 1.89 1.74 3hwiB1 ILE 190 HG12 -1.68 0.10 -0.07 -0.04 1.49 -0.20 3hwiB1 ILE 190 HG13 -0.35 -0.10 -0.01 -0.04 1.21 0.71 3hwiB1 ILE 190 HG23 -0.13 0.06 -0.05 -0.04 0.93 0.76 3hwiB1 ILE 190 HD13 -0.79 -0.03 -0.11 -0.04 0.88 -0.10 3hwiB1 PRO 191 HA 0.10 0.04 0.32 -0.51 4.44 4.39 3hwiB1 PRO 191 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.30 3hwiB1 PRO 191 HB3 0.06 0.02 -0.00 -0.04 2.02 2.05 3hwiB1 PRO 191 HG2 0.08 0.00 -0.10 -0.04 2.03 1.98 3hwiB1 PRO 191 HG3 0.05 0.03 -0.32 -0.04 2.03 1.75 3hwiB1 PRO 191 HD2 0.12 0.07 0.12 -0.04 3.68 3.95 3hwiB1 PRO 191 HD3 0.14 0.34 0.06 -0.04 3.65 4.15 3hwiB1 GLY 192 H 0.18 0.17 0.15 -0.55 8.43 8.38 3hwiB1 GLY 192 HA2 0.11 0.00 0.35 -0.51 4.01 3.96 3hwiB1 GLY 192 HA3 0.10 0.03 0.51 -0.51 4.01 4.13 3hwiB1 ALA 193 H 0.23 0.39 -0.41 -0.55 8.40 8.06 3hwiB1 ALA 193 HA 0.17 0.06 0.52 -0.75 4.34 4.34 3hwiB1 ALA 193 HB3 0.35 -0.04 -0.01 -0.04 1.41 1.67 3hwiB1 ILE 194 H 0.07 0.53 0.44 -0.55 8.25 8.74 3hwiB1 ILE 194 HA -0.12 0.16 0.86 -0.75 4.18 4.32 3hwiB1 ILE 194 HB -0.09 0.05 0.04 -0.04 1.89 1.85 3hwiB1 ILE 194 HG12 0.03 0.03 0.03 -0.04 1.49 1.54 3hwiB1 ILE 194 HG13 -0.00 -0.15 -0.02 -0.04 1.21 0.99 3hwiB1 ILE 194 HG23 0.01 0.04 -0.02 -0.04 0.93 0.92 3hwiB1 ILE 194 HD13 0.03 -0.02 -0.36 -0.04 0.88 0.49 3hwiB1 ASN 195 H -0.53 0.23 0.16 -0.55 8.53 7.84 3hwiB1 ASN 195 HA -0.46 0.29 0.76 -0.75 4.76 4.60 3hwiB1 ASN 195 HB2 -2.84 0.02 -0.03 -0.04 2.88 -0.01 3hwiB1 ASN 195 HB3 -0.96 -0.03 0.17 -0.04 2.79 1.93 3hwiB1 ASN 195 HD21 -0.14 0.47 -0.15 -0.04 7.03 7.16 3hwiB1 ASN 195 HD22 -0.27 0.37 0.04 -0.04 7.74 7.84 3hwiB1 VAL 196 H -0.14 0.47 0.06 -0.55 8.24 8.08 3hwiB1 VAL 196 HA -0.17 0.16 0.53 -0.75 4.13 3.89 3hwiB1 VAL 196 HB 0.12 -0.09 0.04 -0.04 2.12 2.15 3hwiB1 VAL 196 HG13 -0.33 0.00 -0.15 -0.04 0.97 0.46 3hwiB1 VAL 196 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 3hwiB1 PRO 197 HA -0.03 0.24 0.21 -0.51 4.44 4.36 3hwiB1 PRO 197 HB2 -0.21 -0.06 0.02 -0.04 2.28 1.98 3hwiB1 PRO 197 HB3 -0.16 -0.07 -0.03 -0.04 2.02 1.72 3hwiB1 PRO 197 HG2 -0.13 -0.00 0.04 -0.04 2.03 1.89 3hwiB1 PRO 197 HG3 -0.11 0.12 0.01 -0.04 2.03 2.01 3hwiB1 PRO 197 HD2 -0.16 0.11 0.06 -0.04 3.68 3.65 3hwiB1 PRO 197 HD3 -0.18 0.17 -0.18 -0.04 3.65 3.41 3hwiB1 TRP 198 H 0.19 0.34 0.29 -0.55 7.97 8.25 3hwiB1 TRP 198 HA 0.04 0.15 0.22 -0.75 4.62 4.27 3hwiB1 TRP 198 HB2 0.03 -0.07 0.10 -0.04 3.23 3.25 3hwiB1 TRP 198 HB3 0.03 0.07 0.24 -0.04 3.23 3.53 3hwiB1 TRP 198 HD1 -0.12 0.15 0.19 -0.04 7.22 7.40 3hwiB1 TRP 198 HE1 -0.92 -0.03 0.06 -0.04 10.20 9.28 3hwiB1 TRP 198 HE3 -0.88 -0.00 -0.22 -0.04 7.59 6.44 3hwiB1 TRP 198 HZ2 -1.52 -0.04 0.04 -0.04 7.44 5.88 3hwiB1 TRP 198 HZ3 -0.89 0.12 -0.05 -0.04 7.13 6.27 3hwiB1 TRP 198 HH2 -0.54 0.13 0.01 -0.04 7.19 6.75 3hwiB1 SER 199 H -1.59 0.06 -0.18 -0.55 8.46 6.20 3hwiB1 SER 199 HA -1.35 0.07 0.24 -0.75 4.49 2.71 3hwiB1 SER 199 HB2 -0.93 0.05 0.07 -0.04 3.95 3.10 3hwiB1 SER 199 HB3 -2.13 -0.05 0.07 -0.04 3.93 1.78 3hwiB1 ARG 200 H -0.34 0.49 -0.48 -0.55 8.46 7.58 3hwiB1 ARG 200 HA -0.21 0.07 0.51 -0.75 4.34 3.95 3hwiB1 ARG 200 HB2 -0.18 0.16 -0.04 -0.04 1.90 1.79 3hwiB1 ARG 200 HB3 -0.17 -0.02 0.03 -0.04 1.80 1.59 3hwiB1 ARG 200 HG2 -0.19 -0.03 -0.00 -0.04 1.67 1.41 3hwiB1 ARG 200 HG3 -0.23 -0.07 -0.04 -0.04 1.67 1.29 3hwiB1 ARG 200 HD2 -0.18 0.05 -0.01 -0.04 3.22 3.04 3hwiB1 ARG 200 HD3 -0.16 0.00 0.00 -0.04 3.22 3.02 3hwiB1 ALA 201 H -0.04 0.46 -0.22 -0.55 8.40 8.05 3hwiB1 ALA 201 HA 0.07 0.09 0.60 -0.75 4.34 4.35 3hwiB1 ALA 201 HB3 0.34 0.01 0.07 -0.04 1.41 1.79 3hwiB1 ALA 202 H -0.10 0.43 -0.44 -0.55 8.40 7.74 3hwiB1 ALA 202 HA 0.02 0.15 0.84 -0.75 4.34 4.59 3hwiB1 ALA 202 HB3 -0.13 0.01 -0.04 -0.04 1.41 1.20 3hwiB1 ASN 203 H -0.02 0.77 0.07 -0.55 8.53 8.80 3hwiB1 ASN 203 HA -0.04 0.14 0.54 -0.75 4.76 4.64 3hwiB1 ASN 203 HB2 -0.00 0.00 0.00 -0.04 2.88 2.84 3hwiB1 ASN 203 HB3 -0.01 -0.17 0.08 -0.04 2.79 2.65 3hwiB1 ASN 203 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.90 3hwiB1 ASN 203 HD22 0.04 -0.01 -0.22 -0.04 7.74 7.50 3hwiB1 GLU 204 H -0.04 0.17 0.14 -0.55 8.60 8.32 3hwiB1 GLU 204 HA -0.07 0.15 0.54 -0.75 4.29 4.16 3hwiB1 ASP 205 H -0.01 0.06 -0.16 -0.55 8.40 7.75 3hwiB1 ASP 205 HA 0.01 0.20 0.61 -0.75 4.63 4.69 3hwiB1 ASP 205 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 3hwiB1 ASP 205 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 3hwiB1 GLY 206 H -0.03 0.41 -0.68 -0.55 8.43 7.59 3hwiB1 GLY 206 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 3hwiB1 GLY 206 HA3 0.02 0.09 0.63 -0.51 4.01 4.23 3hwiB1 THR 207 H 0.00 0.01 -0.40 -0.55 8.28 7.35 3hwiB1 THR 207 HA -0.02 -0.08 0.29 -0.75 4.39 3.83 3hwiB1 THR 207 HB 0.09 0.10 0.02 -0.04 4.32 4.49 3hwiB1 THR 207 HG23 0.07 0.02 -0.17 -0.04 1.22 1.09 3hwiB1 PHE 208 H 0.17 0.03 0.16 -0.55 8.34 8.14 3hwiB1 PHE 208 HA 0.11 0.19 0.68 -0.75 4.62 4.86 3hwiB1 PHE 208 HB2 0.09 -0.08 0.12 -0.04 3.15 3.24 3hwiB1 PHE 208 HB3 0.09 0.18 0.10 -0.04 3.06 3.39 3hwiB1 PHE 208 HD2 0.11 0.02 0.04 -0.04 7.28 7.41 3hwiB1 PHE 208 HE2 -0.44 -0.02 -0.05 -0.04 7.38 6.83 3hwiB1 PHE 208 HZ -0.49 -0.02 -0.03 -0.04 7.32 6.74 3hwiB1 LYS 209 H 0.23 0.60 0.26 -0.55 8.42 8.97 3hwiB1 LYS 209 HA 0.08 0.01 0.56 -0.75 4.32 4.21 3hwiB1 LYS 209 HB2 0.10 0.12 0.02 -0.04 1.87 2.06 3hwiB1 LYS 209 HB3 0.04 -0.13 0.04 -0.04 1.79 1.71 3hwiB1 LYS 209 HG2 0.02 -0.10 -0.13 -0.04 1.46 1.21 3hwiB1 LYS 209 HG3 0.03 -0.01 -0.51 -0.04 1.46 0.93 3hwiB1 LYS 209 HD2 -0.01 0.19 -0.07 -0.04 1.69 1.76 3hwiB1 LYS 209 HD3 -0.02 -0.11 -0.07 -0.04 1.68 1.44 3hwiB1 LYS 209 HE2 -0.06 0.19 -0.31 -0.04 2.99 2.77 3hwiB1 LYS 209 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.89 3hwiB1 SER 210 H 0.04 0.05 0.13 -0.55 8.46 8.14 3hwiB1 SER 210 HA 0.05 0.19 0.40 -0.75 4.49 4.37 3hwiB1 SER 210 HB2 0.02 0.05 0.16 -0.04 3.95 4.13 3hwiB1 SER 210 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 3hwiB1 ASP 211 H 0.01 0.20 0.15 -0.55 8.40 8.22 3hwiB1 ASP 211 HA 0.01 0.15 0.45 -0.75 4.63 4.48 3hwiB1 ASP 211 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.72 3hwiB1 ASP 211 HB3 -0.02 0.09 0.02 -0.04 2.70 2.75 3hwiB1 GLU 212 H 0.01 0.04 -0.17 -0.55 8.60 7.93 3hwiB1 GLU 212 HA 0.00 0.15 0.44 -0.75 4.29 4.12 3hwiB1 GLU 212 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 3hwiB1 GLU 212 HB3 0.00 -0.09 0.08 -0.04 1.99 1.94 3hwiB1 GLU 212 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.06 3hwiB1 GLU 212 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 3hwiB1 GLU 213 H 0.01 -0.03 -0.19 -0.55 8.60 7.85 3hwiB1 GLU 213 HA -0.01 0.06 0.41 -0.75 4.29 3.99 3hwiB1 GLU 213 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 3hwiB1 GLU 213 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 3hwiB1 GLU 213 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 3hwiB1 GLU 213 HG3 0.00 -0.07 0.06 -0.04 2.34 2.28 3hwiB1 LEU 214 H 0.04 0.80 -0.19 -0.55 8.37 8.47 3hwiB1 LEU 214 HA 0.05 0.00 0.35 -0.75 4.35 4.00 3hwiB1 LEU 214 HB2 0.07 0.05 0.05 -0.04 1.64 1.77 3hwiB1 LEU 214 HB3 0.19 -0.03 -0.04 -0.04 1.64 1.73 3hwiB1 LEU 214 HG 0.08 0.21 -0.23 -0.04 1.64 1.65 3hwiB1 LEU 214 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 3hwiB1 LEU 214 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 3hwiB1 ALA 215 H 0.05 0.59 -0.16 -0.55 8.40 8.33 3hwiB1 ALA 215 HA 0.14 0.04 0.32 -0.75 4.34 4.08 3hwiB1 ALA 215 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 3hwiB1 LYS 216 H 0.01 0.46 -0.16 -0.55 8.42 8.17 3hwiB1 LYS 216 HA -0.00 0.03 0.48 -0.75 4.32 4.07 3hwiB1 LYS 216 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3hwiB1 LYS 216 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 3hwiB1 LYS 216 HG2 -0.04 -0.01 -0.15 -0.04 1.46 1.22 3hwiB1 LYS 216 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 3hwiB1 LYS 216 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 3hwiB1 LYS 216 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 3hwiB1 LYS 216 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3hwiB1 LYS 216 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3hwiB1 LEU 217 H -0.07 0.56 -0.06 -0.55 8.37 8.26 3hwiB1 LEU 217 HA -0.17 -0.01 0.40 -0.75 4.35 3.82 3hwiB1 LEU 217 HB2 -0.18 0.05 0.09 -0.04 1.64 1.56 3hwiB1 LEU 217 HB3 -0.38 0.15 0.12 -0.04 1.64 1.49 3hwiB1 LEU 217 HG -0.67 -0.00 -0.23 -0.04 1.64 0.69 3hwiB1 LEU 217 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.65 3hwiB1 LEU 217 HD23 -0.38 0.00 -0.21 -0.04 0.89 0.26 3hwiB1 TYR 218 H -0.04 0.46 -0.22 -0.55 8.29 7.93 3hwiB1 TYR 218 HA -0.04 0.05 0.48 -0.75 4.56 4.30 3hwiB1 TYR 218 HB2 -0.00 0.10 0.06 -0.04 3.06 3.18 3hwiB1 TYR 218 HB3 -0.04 -0.04 -0.02 -0.04 2.98 2.83 3hwiB1 TYR 218 HD2 -0.03 0.13 -0.05 -0.04 7.15 7.16 3hwiB1 TYR 218 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 3hwiB1 ALA 219 H 0.07 0.57 -0.04 -0.55 8.40 8.44 3hwiB1 ALA 219 HA 0.05 0.08 0.53 -0.75 4.34 4.24 3hwiB1 ALA 219 HB3 0.02 -0.00 0.16 -0.04 1.41 1.55 3hwiB1 ASP 220 H -0.03 0.84 -0.01 -0.55 8.40 8.66 3hwiB1 ASP 220 HA -0.02 -0.00 0.36 -0.75 4.63 4.22 3hwiB1 ASP 220 HB2 -0.07 0.09 0.10 -0.04 2.71 2.79 3hwiB1 ASP 220 HB3 -0.05 -0.06 0.02 -0.04 2.70 2.57 3hwiB1 ALA 221 H -0.05 0.27 -0.41 -0.55 8.40 7.66 3hwiB1 ALA 221 HA -0.07 0.04 0.49 -0.75 4.34 4.05 3hwiB1 ALA 221 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 3hwiB1 GLY 222 H 0.00 0.35 -0.31 -0.55 8.43 7.93 3hwiB1 GLY 222 HA2 0.01 0.01 0.19 -0.51 4.01 3.72 3hwiB1 GLY 222 HA3 0.00 0.14 0.73 -0.51 4.01 4.37 3hwiB1 LEU 223 H 0.04 0.51 0.10 -0.55 8.37 8.48 3hwiB1 LEU 223 HA 0.02 0.00 0.45 -0.75 4.35 4.07 3hwiB1 LEU 223 HB2 0.07 -0.01 0.00 -0.04 1.64 1.66 3hwiB1 LEU 223 HB3 0.07 -0.04 -0.12 -0.04 1.64 1.50 3hwiB1 LEU 223 HG -0.06 0.00 -0.06 -0.04 1.64 1.48 3hwiB1 LEU 223 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.47 3hwiB1 LEU 223 HD23 -0.02 -0.00 -0.46 -0.04 0.89 0.37 3hwiB1 ASP 224 H 0.02 0.15 0.19 -0.55 8.40 8.21 3hwiB1 ASP 224 HA 0.03 0.08 0.65 -0.75 4.63 4.63 3hwiB1 ASP 224 HB2 0.02 0.15 0.06 -0.04 2.71 2.91 3hwiB1 ASP 224 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 3hwiB1 ASN 225 H 0.04 0.20 0.15 -0.55 8.53 8.38 3hwiB1 ASN 225 HA 0.09 0.17 0.35 -0.75 4.76 4.61 3hwiB1 ASN 225 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 3hwiB1 ASN 225 HB3 0.03 0.01 0.11 -0.04 2.79 2.90 3hwiB1 ASN 225 HD21 0.05 0.00 -0.01 -0.04 7.03 7.04 3hwiB1 ASN 225 HD22 0.02 -0.03 0.02 -0.04 7.74 7.72 3hwiB1 SER 226 H 0.03 0.01 -0.37 -0.55 8.46 7.58 3hwiB1 SER 226 HA 0.02 0.14 0.77 -0.75 4.49 4.66 3hwiB1 SER 226 HB2 0.02 -0.00 0.12 -0.04 3.95 4.05 3hwiB1 SER 226 HB3 0.02 -0.07 0.06 -0.04 3.93 3.90 3hwiB1 LYS 227 H 0.03 0.47 -0.17 -0.55 8.42 8.20 3hwiB1 LYS 227 HA 0.03 0.14 0.95 -0.75 4.32 4.68 3hwiB1 LYS 227 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 3hwiB1 LYS 227 HB3 0.03 0.05 0.19 -0.04 1.79 2.01 3hwiB1 LYS 227 HG2 0.02 0.10 -0.04 -0.04 1.46 1.50 3hwiB1 LYS 227 HG3 0.02 -0.22 -0.24 -0.04 1.46 0.99 3hwiB1 LYS 227 HD2 0.03 -0.11 -0.09 -0.04 1.69 1.48 3hwiB1 LYS 227 HD3 0.03 0.08 -0.26 -0.04 1.68 1.49 3hwiB1 LYS 227 HE2 0.02 0.12 -0.07 -0.04 2.99 3.02 3hwiB1 LYS 227 HE3 0.02 -0.12 -0.07 -0.04 2.99 2.77 3hwiB1 GLU 228 H 0.03 0.10 0.17 -0.55 8.60 8.35 3hwiB1 GLU 228 HA 0.03 0.10 0.58 -0.75 4.29 4.25 3hwiB1 GLU 228 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 3hwiB1 GLU 228 HB3 0.04 0.07 0.19 -0.04 1.99 2.25 3hwiB1 GLU 228 HG2 0.03 0.00 0.02 -0.04 2.34 2.36 3hwiB1 GLU 228 HG3 0.03 0.00 0.08 -0.04 2.34 2.42 3hwiB1 THR 229 H 0.04 0.56 0.32 -0.55 8.28 8.65 3hwiB1 THR 229 HA 0.02 0.29 1.03 -0.75 4.39 4.98 3hwiB1 THR 229 HB -0.07 -0.03 0.01 -0.04 4.32 4.20 3hwiB1 THR 229 HG23 -0.07 -0.04 -0.22 -0.04 1.22 0.85 3hwiB1 ILE 230 H 0.07 0.74 0.27 -0.55 8.25 8.78 3hwiB1 ILE 230 HA 0.14 0.21 0.82 -0.75 4.18 4.60 3hwiB1 ILE 230 HB 0.10 0.06 0.10 -0.04 1.89 2.11 3hwiB1 ILE 230 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.39 3hwiB1 ILE 230 HG13 0.06 0.01 -0.48 -0.04 1.21 0.75 3hwiB1 ILE 230 HG23 0.12 -0.04 -0.19 -0.04 0.93 0.78 3hwiB1 ILE 230 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 3hwiB1 ALA 231 H 0.18 0.54 0.30 -0.55 8.40 8.87 3hwiB1 ALA 231 HA 0.13 0.24 1.07 -0.75 4.34 5.02 3hwiB1 ALA 231 HB3 0.12 -0.01 0.05 -0.04 1.41 1.53 3hwiB1 TYR 232 H -0.02 0.80 0.44 -0.55 8.29 8.96 3hwiB1 TYR 232 HA 0.03 0.06 0.63 -0.75 4.56 4.52 3hwiB1 TYR 232 HB2 0.10 -0.09 0.11 -0.04 3.06 3.14 3hwiB1 TYR 232 HB3 0.27 0.05 -0.22 -0.04 2.98 3.04 3hwiB1 TYR 232 HD2 0.19 0.06 -0.19 -0.04 7.15 7.16 3hwiB1 TYR 232 HE2 0.15 0.08 -0.17 -0.04 6.85 6.87 3hwiB1 CYS 233 H 0.13 0.14 -0.06 -0.55 8.50 8.16 3hwiB1 CYS 233 HA 0.02 0.13 0.69 -0.75 4.58 4.67 3hwiB1 CYS 233 HB2 0.04 0.10 -0.33 -0.04 2.97 2.74 3hwiB1 CYS 233 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.94 3hwiB1 ARG 234 H 0.08 0.11 0.16 -0.55 8.46 8.25 3hwiB1 ARG 234 HA 0.25 0.12 0.95 -0.75 4.34 4.90 3hwiB1 ARG 234 HB2 0.07 -0.07 0.16 -0.04 1.90 2.01 3hwiB1 ARG 234 HB3 0.11 0.11 0.06 -0.04 1.80 2.04 3hwiB1 ARG 234 HG2 0.21 0.15 0.07 -0.04 1.67 2.07 3hwiB1 ARG 234 HG3 0.13 -0.12 0.03 -0.04 1.67 1.67 3hwiB1 ARG 234 HD2 0.11 0.12 0.05 -0.04 3.22 3.47 3hwiB1 ARG 234 HD3 0.10 0.02 0.07 -0.04 3.22 3.37 3hwiB1 ILE 235 H -0.06 0.05 0.19 -0.55 8.25 7.88 3hwiB1 ILE 235 HA -0.10 0.44 0.69 -0.75 4.18 4.46 3hwiB1 ILE 235 HB -0.10 0.02 0.10 -0.04 1.89 1.86 3hwiB1 ILE 235 HG12 -0.14 -0.02 0.06 -0.04 1.49 1.35 3hwiB1 ILE 235 HG13 -0.34 -0.26 -0.00 -0.04 1.21 0.56 3hwiB1 ILE 235 HG23 -0.00 0.05 -0.10 -0.04 0.93 0.84 3hwiB1 ILE 235 HD13 -0.09 0.04 -0.02 -0.04 0.88 0.77 3hwiB1 GLY 236 H -0.17 0.65 0.20 -0.55 8.43 8.56 3hwiB1 GLY 236 HA2 -0.26 0.04 0.27 -0.51 4.01 3.56 3hwiB1 GLY 236 HA3 -0.23 0.08 0.33 -0.51 4.01 3.67 3hwiB1 GLU 237 H -0.47 0.13 -0.42 -0.55 8.60 7.30 3hwiB1 GLU 237 HA -1.34 0.11 0.43 -0.75 4.29 2.74 3hwiB1 GLU 237 HB2 -0.90 -0.01 -0.00 -0.04 2.09 1.14 3hwiB1 GLU 237 HB3 -2.00 -0.03 -0.01 -0.04 1.99 -0.09 3hwiB1 GLU 237 HG2 -0.55 0.02 -0.03 -0.04 2.34 1.73 3hwiB1 GLU 237 HG3 -1.99 0.04 -0.02 -0.04 2.34 0.33 3hwiB1 ARG 238 H -0.49 0.59 -0.20 -0.55 8.46 7.81 3hwiB1 ARG 238 HA -0.90 0.19 0.65 -0.75 4.34 3.53 3hwiB1 ARG 238 HB2 -0.20 -0.02 0.14 -0.04 1.90 1.77 3hwiB1 ARG 238 HB3 0.03 0.01 0.13 -0.04 1.80 1.94 3hwiB1 ARG 238 HG2 -1.46 0.02 -0.08 -0.04 1.67 0.11 3hwiB1 ARG 238 HG3 -0.73 -0.05 -0.08 -0.04 1.67 0.77 3hwiB1 ARG 238 HD2 -0.08 -0.10 0.07 -0.04 3.22 3.07 3hwiB1 ARG 238 HD3 -0.12 0.02 0.03 -0.04 3.22 3.12 3hwiB1 SER 239 H -0.25 0.24 -0.22 -0.55 8.46 7.68 3hwiB1 SER 239 HA 0.06 0.19 0.77 -0.75 4.49 4.75 3hwiB1 SER 239 HB2 0.02 0.06 -0.21 -0.04 3.95 3.78 3hwiB1 SER 239 HB3 0.00 -0.10 -0.35 -0.04 3.93 3.44 3hwiB1 SER 240 H -0.18 0.21 -0.35 -0.55 8.46 7.60 3hwiB1 SER 240 HA -0.11 0.12 0.36 -0.75 4.49 4.11 3hwiB1 SER 240 HB2 0.01 0.04 -0.09 -0.04 3.95 3.86 3hwiB1 SER 240 HB3 0.17 0.17 -0.37 -0.04 3.93 3.87 3hwiB1 HIS 241 H 0.25 0.14 -0.27 -0.55 8.41 7.98 3hwiB1 HIS 241 HA 0.31 0.09 0.36 -0.75 4.63 4.63 3hwiB1 HIS 241 HB2 0.21 0.09 0.12 -0.04 3.26 3.65 3hwiB1 HIS 241 HB3 0.26 -0.03 0.02 -0.04 3.20 3.42 3hwiB1 HIS 241 HD2 0.23 0.05 -0.21 -0.04 6.97 7.00 3hwiB1 HIS 241 HE1 0.34 0.00 -0.19 -0.04 7.75 7.86 3hwiB1 THR 242 H 0.35 0.11 -0.31 -0.55 8.28 7.88 3hwiB1 THR 242 HA 0.27 0.08 0.41 -0.75 4.39 4.39 3hwiB1 THR 242 HB 0.20 0.04 0.06 -0.04 4.32 4.59 3hwiB1 THR 242 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 3hwiB1 TRP 243 H 0.32 0.38 -0.21 -0.55 7.97 7.91 3hwiB1 TRP 243 HA -0.01 0.03 0.38 -0.75 4.62 4.26 3hwiB1 TRP 243 HB2 -0.06 -0.03 0.02 -0.04 3.23 3.12 3hwiB1 TRP 243 HB3 -0.01 0.11 0.15 -0.04 3.23 3.43 3hwiB1 TRP 243 HD1 0.07 -0.06 -0.55 -0.04 7.22 6.64 3hwiB1 TRP 243 HE1 0.19 0.46 0.04 -0.04 10.20 10.85 3hwiB1 TRP 243 HE3 0.31 0.10 -0.11 -0.04 7.59 7.85 3hwiB1 TRP 243 HZ2 0.18 0.07 -0.02 -0.04 7.44 7.63 3hwiB1 TRP 243 HZ3 0.61 -0.01 -0.10 -0.04 7.13 7.58 3hwiB1 TRP 243 HH2 0.33 0.06 -0.05 -0.04 7.19 7.48 3hwiB1 PHE 244 H 0.49 0.51 -0.29 -0.55 8.34 8.50 3hwiB1 PHE 244 HA -0.53 0.03 0.38 -0.75 4.62 3.76 3hwiB1 PHE 244 HB2 0.20 0.03 0.09 -0.04 3.15 3.42 3hwiB1 PHE 244 HB3 -0.06 0.18 0.17 -0.04 3.06 3.31 3hwiB1 PHE 244 HD2 -0.75 0.03 -0.12 -0.04 7.28 6.40 3hwiB1 PHE 244 HE2 -1.13 0.03 -0.03 -0.04 7.38 6.21 3hwiB1 PHE 244 HZ -0.30 0.12 -0.05 -0.04 7.32 7.05 3hwiB1 VAL 245 H 0.03 0.42 -0.12 -0.55 8.24 8.02 3hwiB1 VAL 245 HA -0.28 -0.00 0.45 -0.75 4.13 3.54 3hwiB1 VAL 245 HB 0.03 0.10 0.19 -0.04 2.12 2.40 3hwiB1 VAL 245 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3hwiB1 VAL 245 HG23 0.17 0.05 0.04 -0.04 0.95 1.16 3hwiB1 LEU 246 H -0.28 0.54 -0.22 -0.55 8.37 7.86 3hwiB1 LEU 246 HA -0.23 0.04 0.36 -0.75 4.35 3.78 3hwiB1 LEU 246 HB2 -0.33 0.10 0.11 -0.04 1.64 1.48 3hwiB1 LEU 246 HB3 -0.39 -0.00 -0.08 -0.04 1.64 1.13 3hwiB1 LEU 246 HG -0.48 0.02 -0.03 -0.04 1.64 1.11 3hwiB1 LEU 246 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.42 3hwiB1 LEU 246 HD23 -0.92 -0.00 -0.10 -0.04 0.89 -0.17 3hwiB1 ARG 247 H -0.67 0.60 0.05 -0.55 8.46 7.90 3hwiB1 ARG 247 HA -0.27 0.27 0.61 -0.75 4.34 4.19 3hwiB1 ARG 247 HB2 -0.72 -0.07 0.06 -0.04 1.90 1.13 3hwiB1 ARG 247 HB3 -1.35 -0.02 0.07 -0.04 1.80 0.46 3hwiB1 ARG 247 HG2 -0.27 -0.04 -0.19 -0.04 1.67 1.13 3hwiB1 ARG 247 HG3 -0.15 0.19 0.00 -0.04 1.67 1.67 3hwiB1 ARG 247 HD2 0.07 0.03 0.01 -0.04 3.22 3.29 3hwiB1 ARG 247 HD3 -0.17 -0.06 -0.07 -0.04 3.22 2.88 3hwiB1 GLU 248 H -0.78 0.37 0.03 -0.55 8.60 7.67 3hwiB1 GLU 248 HA -0.39 0.17 0.51 -0.75 4.29 3.82 3hwiB1 GLU 248 HB2 -1.68 0.09 0.12 -0.04 2.09 0.58 3hwiB1 GLU 248 HB3 -0.70 -0.02 0.05 -0.04 1.99 1.28 3hwiB1 GLU 248 HG2 -0.88 -0.07 0.03 -0.04 2.34 1.37 3hwiB1 GLU 248 HG3 -0.41 -0.05 0.01 -0.04 2.34 1.85 3hwiB1 LEU 249 H -0.56 0.25 -0.06 -0.55 8.37 7.46 3hwiB1 LEU 249 HA -0.31 0.14 0.77 -0.75 4.35 4.19 3hwiB1 LEU 249 HB2 -0.31 0.18 0.27 -0.04 1.64 1.74 3hwiB1 LEU 249 HB3 -0.20 -0.08 0.02 -0.04 1.64 1.34 3hwiB1 LEU 249 HG -0.85 0.03 -0.10 -0.04 1.64 0.69 3hwiB1 LEU 249 HD13 -0.50 -0.03 -0.01 -0.04 0.93 0.35 3hwiB1 LEU 249 HD23 -0.25 0.00 -0.07 -0.04 0.89 0.54 3hwiB1 LEU 250 H -0.21 0.57 0.10 -0.55 8.37 8.28 3hwiB1 LEU 250 HA -0.10 0.02 0.52 -0.75 4.35 4.04 3hwiB1 LEU 250 HB2 0.03 0.13 0.19 -0.04 1.64 1.94 3hwiB1 LEU 250 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 3hwiB1 LEU 250 HG -0.03 0.06 0.00 -0.04 1.64 1.62 3hwiB1 LEU 250 HD13 0.09 -0.03 -0.18 -0.04 0.93 0.77 3hwiB1 LEU 250 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 3hwiB1 GLY 251 H -0.21 0.05 -0.69 -0.55 8.43 7.03 3hwiB1 GLY 251 HA2 -0.16 0.19 0.15 -0.51 4.01 3.68 3hwiB1 GLY 251 HA3 -0.16 -0.00 0.23 -0.51 4.01 3.57 3hwiB1 HIS 252 H -0.02 0.49 -0.03 -0.55 8.41 8.31 3hwiB1 HIS 252 HA -0.08 0.04 0.52 -0.75 4.63 4.36 3hwiB1 HIS 252 HB2 -0.16 -0.03 -0.17 -0.04 3.26 2.86 3hwiB1 HIS 252 HB3 -0.09 -0.06 -0.14 -0.04 3.20 2.87 3hwiB1 HIS 252 HD2 -0.05 0.05 -0.06 -0.04 6.97 6.86 3hwiB1 HIS 252 HE1 -0.08 -0.05 -0.06 -0.04 7.75 7.51 3hwiB1 GLN 253 H 0.00 0.11 0.17 -0.55 8.47 8.21 3hwiB1 GLN 253 HA -0.02 0.13 0.15 -0.75 4.36 3.86 3hwiB1 ASN 254 H 0.05 0.06 -0.25 -0.55 8.53 7.84 3hwiB1 ASN 254 HA 0.08 0.26 0.91 -0.75 4.76 5.26 3hwiB1 ASN 254 HB2 0.05 -0.05 0.18 -0.04 2.88 3.02 3hwiB1 ASN 254 HB3 0.06 0.01 0.10 -0.04 2.79 2.91 3hwiB1 ASN 254 HD21 0.02 0.02 -0.08 -0.04 7.03 6.96 3hwiB1 ASN 254 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 3hwiB1 VAL 255 H 0.13 0.34 -0.03 -0.55 8.24 8.13 3hwiB1 VAL 255 HA 0.10 0.30 1.01 -0.75 4.13 4.78 3hwiB1 VAL 255 HB -0.17 0.00 0.03 -0.04 2.12 1.94 3hwiB1 VAL 255 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 3hwiB1 VAL 255 HG23 -0.12 0.03 -0.41 -0.04 0.95 0.41 3hwiB1 LYS 256 H 0.20 0.59 0.28 -0.55 8.42 8.94 3hwiB1 LYS 256 HA 0.33 0.23 0.70 -0.75 4.32 4.83 3hwiB1 LYS 256 HB2 0.13 -0.03 -0.12 -0.04 1.87 1.81 3hwiB1 LYS 256 HB3 0.12 -0.18 -0.57 -0.04 1.79 1.12 3hwiB1 LYS 256 HG2 0.14 0.02 -0.52 -0.04 1.46 1.05 3hwiB1 LYS 256 HG3 0.15 0.04 -0.34 -0.04 1.46 1.27 3hwiB1 LYS 256 HD2 0.08 -0.05 -0.19 -0.04 1.69 1.49 3hwiB1 LYS 256 HD3 0.08 0.02 -0.27 -0.04 1.68 1.47 3hwiB1 LYS 256 HE2 0.09 0.08 -0.07 -0.04 2.99 3.04 3hwiB1 LYS 256 HE3 0.07 -0.06 -0.08 -0.04 2.99 2.88 3hwiB1 ASN 257 H 0.08 0.72 0.13 -0.55 8.53 8.91 3hwiB1 ASN 257 HA -0.02 0.16 0.88 -0.75 4.76 5.02 3hwiB1 ASN 257 HB2 -0.97 0.07 0.07 -0.04 2.88 2.01 3hwiB1 ASN 257 HB3 -0.95 0.02 0.25 -0.04 2.79 2.07 3hwiB1 ASN 257 HD21 -0.83 0.20 -0.05 -0.04 7.03 6.31 3hwiB1 ASN 257 HD22 -2.52 0.04 -0.03 -0.04 7.74 5.19 3hwiB1 TYR 258 H 0.17 0.59 0.13 -0.55 8.29 8.64 3hwiB1 TYR 258 HA -0.07 0.25 0.82 -0.75 4.56 4.80 3hwiB1 TYR 258 HB2 0.03 0.07 -0.01 -0.04 3.06 3.10 3hwiB1 TYR 258 HB3 0.09 0.10 0.15 -0.04 2.98 3.28 3hwiB1 TYR 258 HD2 -0.09 0.20 -0.07 -0.04 7.15 7.15 3hwiB1 TYR 258 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 3hwiB1 ASP 259 H -0.05 0.40 0.12 -0.55 8.40 8.31 3hwiB1 ASP 259 HA -0.21 -0.09 0.36 -0.75 4.63 3.94 3hwiB1 ASP 259 HB2 0.09 -0.06 0.03 -0.04 2.71 2.72 3hwiB1 ASP 259 HB3 0.09 0.08 0.07 -0.04 2.70 2.90 3hwiB1 GLY 260 H -0.20 0.15 -0.08 -0.55 8.43 7.75 3hwiB1 GLY 260 HA2 -0.18 0.07 0.39 -0.51 4.01 3.78 3hwiB1 GLY 260 HA3 -0.26 0.02 0.29 -0.51 4.01 3.55 3hwiB1 SER 261 H -2.08 0.06 -0.34 -0.55 8.46 5.56 3hwiB1 SER 261 HA -0.30 0.06 0.18 -0.75 4.49 3.67 3hwiB1 SER 261 HB2 -0.16 0.16 -0.84 -0.04 3.95 3.07 3hwiB1 SER 261 HB3 0.06 -0.09 -0.53 -0.04 3.93 3.33 3hwiB1 TRP 262 H 0.36 0.46 0.34 -0.55 7.97 8.58 3hwiB1 TRP 262 HA 0.15 0.03 0.45 -0.75 4.62 4.49 3hwiB1 TRP 262 HB2 0.24 0.02 0.15 -0.04 3.23 3.60 3hwiB1 TRP 262 HB3 0.12 -0.07 0.18 -0.04 3.23 3.42 3hwiB1 TRP 262 HD1 0.08 -0.02 -0.03 -0.04 7.22 7.21 3hwiB1 TRP 262 HE1 0.07 0.51 0.21 -0.04 10.20 10.95 3hwiB1 TRP 262 HE3 0.05 -0.14 -0.10 -0.04 7.59 7.37 3hwiB1 TRP 262 HZ2 0.07 0.16 -0.60 -0.04 7.44 7.03 3hwiB1 TRP 262 HZ3 -0.19 -0.06 -0.35 -0.04 7.13 6.50 3hwiB1 TRP 262 HH2 0.13 0.06 -0.40 -0.04 7.19 6.93 3hwiB1 THR 263 H 0.11 0.39 0.16 -0.55 8.28 8.38 3hwiB1 THR 263 HA -0.02 0.12 0.40 -0.75 4.39 4.14 3hwiB1 THR 263 HB -0.01 -0.00 0.04 -0.04 4.32 4.30 3hwiB1 THR 263 HG23 0.06 -0.03 0.04 -0.04 1.22 1.26 3hwiB1 GLU 264 H -0.10 0.39 -0.38 -0.55 8.60 7.97 3hwiB1 GLU 264 HA -0.09 0.15 0.74 -0.75 4.29 4.33 3hwiB1 GLU 264 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.04 3hwiB1 GLU 264 HB3 -0.04 -0.05 -0.07 -0.04 1.99 1.79 3hwiB1 GLU 264 HG2 0.01 0.04 -0.26 -0.04 2.34 2.08 3hwiB1 GLU 264 HG3 -0.02 0.04 0.01 -0.04 2.34 2.32 3hwiB1 TYR 265 H -0.01 0.74 0.02 -0.55 8.29 8.50 3hwiB1 TYR 265 HA -0.15 -0.05 0.22 -0.75 4.56 3.82 3hwiB1 TYR 265 HB2 0.12 -0.08 -0.01 -0.04 3.06 3.05 3hwiB1 TYR 265 HB3 -0.38 0.01 0.01 -0.04 2.98 2.57 3hwiB1 TYR 265 HD2 -0.52 -0.03 -0.24 -0.04 7.15 6.33 3hwiB1 TYR 265 HE2 0.00 0.10 -0.14 -0.04 6.85 6.78 3hwiB1 GLY 266 H -0.90 0.69 -0.14 -0.55 8.43 7.54 3hwiB1 GLY 266 HA2 -0.97 0.05 0.21 -0.51 4.01 2.80 3hwiB1 GLY 266 HA3 -1.29 0.10 0.30 -0.51 4.01 2.61 3hwiB1 SER 267 H -0.34 0.30 -0.72 -0.55 8.46 7.15 3hwiB1 SER 267 HA -0.15 0.16 0.81 -0.75 4.49 4.55 3hwiB1 SER 267 HB2 -0.14 0.10 0.07 -0.04 3.95 3.94 3hwiB1 SER 267 HB3 -0.10 -0.15 0.10 -0.04 3.93 3.74 3hwiB1 LEU 268 H -0.31 0.30 -0.01 -0.55 8.37 7.80 3hwiB1 LEU 268 HA -0.15 -0.07 0.55 -0.75 4.35 3.93 3hwiB1 LEU 268 HB2 -0.45 0.19 0.15 -0.04 1.64 1.49 3hwiB1 LEU 268 HB3 -0.24 0.01 -0.05 -0.04 1.64 1.32 3hwiB1 LEU 268 HG -0.25 0.16 -0.07 -0.04 1.64 1.44 3hwiB1 LEU 268 HD13 -0.29 -0.03 -0.03 -0.04 0.93 0.54 3hwiB1 LEU 268 HD23 -0.10 -0.04 -0.02 -0.04 0.89 0.69 3hwiB1 VAL 269 H -0.10 0.06 0.19 -0.55 8.24 7.84 3hwiB1 VAL 269 HA -0.09 0.11 0.60 -0.75 4.13 4.00 3hwiB1 VAL 269 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 3hwiB1 VAL 269 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.80 3hwiB1 VAL 269 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 3hwiB1 GLY 270 H -0.07 0.17 0.13 -0.55 8.43 8.12 3hwiB1 GLY 270 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.73 3hwiB1 GLY 270 HA3 -0.06 0.01 0.21 -0.51 4.01 3.66 3hwiB1 ALA 271 H -0.17 0.22 -0.52 -0.55 8.40 7.39 3hwiB1 ALA 271 HA -0.12 0.05 0.49 -0.75 4.34 4.00 3hwiB1 ALA 271 HB3 -0.55 0.01 -0.03 -0.04 1.41 0.80 3hwiB1 PRO 272 HA 0.05 0.03 0.50 -0.51 4.44 4.52 3hwiB1 PRO 272 HB2 0.12 -0.00 0.06 -0.04 2.28 2.41 3hwiB1 PRO 272 HB3 0.06 0.00 0.09 -0.04 2.02 2.13 3hwiB1 PRO 272 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 3hwiB1 PRO 272 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 3hwiB1 PRO 272 HD2 0.10 0.04 0.23 -0.04 3.68 4.00 3hwiB1 PRO 272 HD3 0.00 0.17 0.27 -0.04 3.65 4.05 3hwiB1 ILE 273 H 0.07 0.21 0.24 -0.55 8.25 8.22 3hwiB1 ILE 273 HA 0.22 0.25 0.88 -0.75 4.18 4.79 3hwiB1 ILE 273 HB 0.11 -0.07 0.00 -0.04 1.89 1.88 3hwiB1 ILE 273 HG12 0.46 0.04 -0.30 -0.04 1.49 1.64 3hwiB1 ILE 273 HG13 0.13 0.13 -0.42 -0.04 1.21 1.00 3hwiB1 ILE 273 HG23 0.16 0.02 -0.12 -0.04 0.93 0.95 3hwiB1 ILE 273 HD13 0.18 0.01 -0.16 -0.04 0.88 0.87 3hwiB1 GLU 274 H -0.21 0.55 0.27 -0.55 8.60 8.67 3hwiB1 GLU 274 HA -0.12 0.07 0.89 -0.75 4.29 4.37 3hwiB1 GLU 274 HB2 -0.06 -0.03 -0.06 -0.04 2.09 1.90 3hwiB1 GLU 274 HB3 -0.29 0.01 -0.06 -0.04 1.99 1.62 3hwiB1 GLU 274 HG2 -0.16 0.25 -0.25 -0.04 2.34 2.13 3hwiB1 GLU 274 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.30 3hwiB1 LEU 275 H -0.12 0.08 0.17 -0.55 8.37 7.95 3hwiB1 LEU 275 HA -0.23 0.24 0.83 -0.75 4.35 4.44 3hwiB1 LEU 275 HB2 -0.04 -0.07 0.04 -0.04 1.64 1.53 3hwiB1 LEU 275 HB3 -0.05 0.02 0.17 -0.04 1.64 1.74 3hwiB1 LEU 275 HG -0.05 -0.06 -0.11 -0.04 1.64 1.37 3hwiB1 LEU 275 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3hwiB1 LEU 275 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 3hwiB1 GLY 276 H -0.03 0.52 0.28 -0.55 8.43 8.65 3hwiB1 GLY 276 HA2 0.04 -0.12 0.40 -0.51 4.01 3.81 3hwiB1 GLY 276 HA3 0.04 0.12 0.52 -0.51 4.01 4.18 3hwiB1 SER 277 H 0.09 0.00 0.05 -0.55 8.46 8.06 3hwiB1 SER 277 HA 0.36 0.15 0.35 -0.75 4.49 4.59 3hwiB1 SER 277 HB2 0.08 0.05 0.07 -0.04 3.95 4.10 3hwiB1 SER 277 HB3 0.09 -0.04 0.07 -0.04 3.93 4.01