============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 10 1.000 7.699 16.250 50.246 -99.200 -91.000 TRP 13 1.040 15.217 18.283 50.536 -99.200 -91.000 TRP6 13 1.020 15.607 16.156 49.606 -99.200 -91.000 HIS 17 0.900 19.655 18.115 48.266 -99.200 -91.000 HIS 21 0.900 24.644 15.106 38.768 -99.200 -91.000 TRP 22 1.040 29.163 14.112 39.019 -99.200 -91.000 TRP6 22 1.020 27.955 13.068 40.720 -99.200 -91.000 HIS 29 0.900 13.991 25.411 39.158 -99.200 -91.000 TYR 34 0.840 1.917 16.228 41.964 -99.200 -91.000 HIS 41 0.900 17.008 11.265 31.433 -99.200 -91.000 PHE 64 1.000 6.799 -0.018 27.105 -99.200 -91.000 HIS 65 0.900 14.821 5.041 25.733 -99.200 -91.000 TYR 76 0.840 21.566 4.488 44.965 -99.200 -91.000 HIS 79 0.900 22.645 -2.868 46.242 -99.200 -91.000 TRP 105 1.040 7.796 11.192 54.253 -99.200 -91.000 TRP6 105 1.020 8.648 13.002 55.505 -99.200 -91.000 HIS 110 0.900 18.213 5.759 52.797 -99.200 -91.000 PHE 111 1.000 19.950 9.338 50.038 -99.200 -91.000 TRP 134 1.040 18.348 19.690 67.685 -99.200 -91.000 TRP6 134 1.020 17.318 21.274 66.252 -99.200 -91.000 TYR 142 0.840 15.135 30.842 73.569 -99.200 -91.000 PHE 150 1.000 8.833 17.783 64.314 -99.200 -91.000 TRP 154 1.040 7.252 23.327 64.652 -99.200 -91.000 TRP6 154 1.020 9.523 23.952 64.883 -99.200 -91.000 PHE 160 1.000 9.971 27.344 61.720 -99.200 -91.000 HIS 165 0.900 18.200 34.482 71.329 -99.200 -91.000 HIS 167 0.900 23.933 28.239 66.273 -99.200 -91.000 TYR 178 0.840 7.342 35.417 73.128 -99.200 -91.000 PHE 190 1.000 10.201 30.211 57.251 -99.200 -91.000 TYR 221 0.840 13.100 26.107 57.245 -99.200 -91.000 TYR 226 0.840 20.132 17.157 63.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh6A1 GLU 8 H -0.01 0.07 0.11 -0.55 8.60 8.21 1sh6A1 GLU 8 HA -0.01 0.03 0.20 -0.75 4.29 3.75 1sh6A1 GLU 8 HB2 -0.01 0.09 0.11 -0.04 2.09 2.23 1sh6A1 GLU 8 HB3 -0.01 0.06 0.08 -0.04 1.99 2.07 1sh6A1 GLU 8 HG2 -0.02 -0.22 -0.12 -0.04 2.34 1.94 1sh6A1 GLU 8 HG3 -0.03 -0.21 0.14 -0.04 2.34 2.19 1sh6A1 ARG 9 H -0.03 0.20 0.15 -0.55 8.46 8.23 1sh6A1 ARG 9 HA -0.05 0.16 0.52 -0.75 4.34 4.22 1sh6A1 ARG 9 HB2 -0.05 0.01 0.19 -0.04 1.90 2.01 1sh6A1 ARG 9 HB3 -0.08 -0.08 0.16 -0.04 1.80 1.76 1sh6A1 ARG 9 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.67 1sh6A1 ARG 9 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 1sh6A1 ARG 9 HD2 -0.04 -0.13 0.06 -0.04 3.22 3.07 1sh6A1 ARG 9 HD3 -0.01 0.40 -0.05 -0.04 3.22 3.52 1sh6A1 ASP 10 H -0.05 0.13 -0.01 -0.55 8.40 7.92 1sh6A1 ASP 10 HA -0.10 0.06 0.51 -0.75 4.63 4.35 1sh6A1 ASP 10 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1sh6A1 ASP 10 HB3 -0.00 0.05 0.00 -0.04 2.70 2.71 1sh6A1 ARG 11 H -0.03 0.18 -0.26 -0.55 8.46 7.80 1sh6A1 ARG 11 HA -0.03 0.09 0.62 -0.75 4.34 4.27 1sh6A1 ARG 11 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 1sh6A1 ARG 11 HB3 -0.02 0.08 0.10 -0.04 1.80 1.92 1sh6A1 ARG 11 HG2 -0.04 0.02 -0.32 -0.04 1.67 1.29 1sh6A1 ARG 11 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 1sh6A1 ARG 11 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.16 1sh6A1 ARG 11 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1sh6A1 VAL 12 H -0.06 0.37 -0.09 -0.55 8.24 7.91 1sh6A1 VAL 12 HA -0.07 0.10 0.60 -0.75 4.13 4.02 1sh6A1 VAL 12 HB -0.07 0.06 0.24 -0.04 2.12 2.31 1sh6A1 VAL 12 HG13 -0.07 -0.00 -0.03 -0.04 0.97 0.83 1sh6A1 VAL 12 HG23 -0.03 0.06 0.08 -0.04 0.95 1.02 1sh6A1 GLN 13 H -0.17 0.37 -0.12 -0.55 8.47 8.01 1sh6A1 GLN 13 HA -0.45 0.01 0.38 -0.75 4.36 3.55 1sh6A1 GLN 13 HB2 -0.33 0.00 0.12 -0.04 2.15 1.90 1sh6A1 GLN 13 HB3 -0.30 0.06 0.19 -0.04 2.02 1.93 1sh6A1 GLN 13 HG2 -1.07 0.04 -0.12 -0.04 2.40 1.21 1sh6A1 GLN 13 HG3 -1.22 -0.03 -0.00 -0.04 2.39 1.09 1sh6A1 GLN 13 HE21 -0.28 0.01 -0.02 -0.04 6.97 6.63 1sh6A1 GLN 13 HE22 -0.33 -0.08 -0.02 -0.04 7.69 7.22 1sh6A1 LYS 14 H -0.16 0.54 -0.10 -0.55 8.42 8.14 1sh6A1 LYS 14 HA -0.08 -0.03 0.39 -0.75 4.32 3.85 1sh6A1 LYS 14 HB2 -0.08 0.02 0.14 -0.04 1.87 1.91 1sh6A1 LYS 14 HB3 -0.12 0.13 0.10 -0.04 1.79 1.86 1sh6A1 LYS 14 HG2 -0.21 0.03 -0.20 -0.04 1.46 1.03 1sh6A1 LYS 14 HG3 -0.47 -0.07 0.02 -0.04 1.46 0.90 1sh6A1 LYS 14 HD2 -0.32 0.01 0.01 -0.04 1.69 1.35 1sh6A1 LYS 14 HD3 -0.22 0.08 -0.02 -0.04 1.68 1.49 1sh6A1 LYS 14 HE2 -0.58 -0.26 0.03 -0.04 2.99 2.14 1sh6A1 LYS 14 HE3 -1.82 0.02 -0.01 -0.04 2.99 1.14 1sh6A1 LYS 15 H -0.10 0.46 -0.35 -0.55 8.42 7.87 1sh6A1 LYS 15 HA -0.04 0.01 0.53 -0.75 4.32 4.06 1sh6A1 LYS 15 HB2 -0.07 0.21 0.33 -0.04 1.87 2.30 1sh6A1 LYS 15 HB3 -0.05 0.05 0.12 -0.04 1.79 1.87 1sh6A1 LYS 15 HG2 -0.03 0.02 0.05 -0.04 1.46 1.47 1sh6A1 LYS 15 HG3 -0.04 -0.04 0.09 -0.04 1.46 1.42 1sh6A1 LYS 15 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1sh6A1 LYS 15 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1sh6A1 LYS 15 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1sh6A1 LYS 15 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.98 1sh6A1 THR 16 H -0.09 0.42 -0.10 -0.55 8.28 7.97 1sh6A1 THR 16 HA 0.04 0.25 0.34 -0.75 4.39 4.27 1sh6A1 THR 16 HB -0.11 -0.05 0.22 -0.04 4.32 4.34 1sh6A1 THR 16 HG23 0.11 -0.02 -0.09 -0.04 1.22 1.19 1sh6A1 PHE 17 H 0.10 0.61 0.05 -0.55 8.34 8.55 1sh6A1 PHE 17 HA 0.12 0.03 0.39 -0.75 4.62 4.40 1sh6A1 PHE 17 HB2 0.03 0.06 0.11 -0.04 3.15 3.31 1sh6A1 PHE 17 HB3 0.09 -0.04 -0.00 -0.04 3.06 3.07 1sh6A1 PHE 17 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 1sh6A1 PHE 17 HE2 0.07 0.06 -0.08 -0.04 7.38 7.39 1sh6A1 PHE 17 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1sh6A1 THR 18 H 0.13 0.50 -0.42 -0.55 8.28 7.94 1sh6A1 THR 18 HA 0.07 -0.07 0.32 -0.75 4.39 3.96 1sh6A1 THR 18 HB 0.00 0.21 0.19 -0.04 4.32 4.68 1sh6A1 THR 18 HG23 -0.07 -0.03 -0.12 -0.04 1.22 0.96 1sh6A1 LYS 19 H 0.08 0.49 -0.06 -0.55 8.42 8.38 1sh6A1 LYS 19 HA 0.00 0.03 0.49 -0.75 4.32 4.08 1sh6A1 LYS 19 HB2 0.09 0.04 -0.20 -0.04 1.87 1.76 1sh6A1 LYS 19 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 1sh6A1 LYS 19 HG2 0.04 0.21 0.23 -0.04 1.46 1.90 1sh6A1 LYS 19 HG3 0.02 0.07 0.07 -0.04 1.46 1.59 1sh6A1 LYS 19 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1sh6A1 LYS 19 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1sh6A1 LYS 19 HE2 -0.02 0.12 -0.05 -0.04 2.99 3.00 1sh6A1 LYS 19 HE3 -0.02 0.19 -0.03 -0.04 2.99 3.09 1sh6A1 TRP 20 H 0.31 0.52 -0.12 -0.55 7.97 8.13 1sh6A1 TRP 20 HA -0.08 0.08 0.54 -0.75 4.62 4.41 1sh6A1 TRP 20 HB2 0.07 0.02 0.05 -0.04 3.23 3.32 1sh6A1 TRP 20 HB3 0.05 0.05 0.08 -0.04 3.23 3.37 1sh6A1 TRP 20 HD1 0.02 0.01 -0.03 -0.04 7.22 7.18 1sh6A1 TRP 20 HE1 0.11 0.07 -0.04 -0.04 10.20 10.30 1sh6A1 TRP 20 HE3 0.01 0.01 -0.22 -0.04 7.59 7.35 1sh6A1 TRP 20 HZ2 0.05 0.07 -0.08 -0.04 7.44 7.44 1sh6A1 TRP 20 HZ3 -0.03 -0.04 -0.11 -0.04 7.13 6.91 1sh6A1 TRP 20 HH2 -0.07 0.05 -0.19 -0.04 7.19 6.94 1sh6A1 VAL 21 H 0.26 0.50 -0.18 -0.55 8.24 8.27 1sh6A1 VAL 21 HA 0.01 0.06 0.35 -0.75 4.13 3.79 1sh6A1 VAL 21 HB 0.09 0.06 0.16 -0.04 2.12 2.39 1sh6A1 VAL 21 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 1sh6A1 VAL 21 HG23 0.31 -0.01 -0.00 -0.04 0.95 1.20 1sh6A1 ASN 22 H -0.06 0.50 -0.09 -0.55 8.53 8.34 1sh6A1 ASN 22 HA -0.11 -0.02 0.35 -0.75 4.76 4.23 1sh6A1 ASN 22 HB2 -0.10 0.10 0.20 -0.04 2.88 3.05 1sh6A1 ASN 22 HB3 -0.06 0.01 -0.00 -0.04 2.79 2.70 1sh6A1 ASN 22 HD21 -0.58 0.23 0.12 -0.04 7.03 6.76 1sh6A1 ASN 22 HD22 -0.29 0.00 -0.03 -0.04 7.74 7.38 1sh6A1 LYS 23 H -0.21 0.51 -0.21 -0.55 8.42 7.96 1sh6A1 LYS 23 HA -0.17 -0.00 0.48 -0.75 4.32 3.88 1sh6A1 LYS 23 HB2 -0.23 -0.07 0.09 -0.04 1.87 1.62 1sh6A1 LYS 23 HB3 -0.53 0.15 0.16 -0.04 1.79 1.53 1sh6A1 LYS 23 HG2 -1.06 0.05 -0.32 -0.04 1.46 0.09 1sh6A1 LYS 23 HG3 -0.33 -0.02 -0.06 -0.04 1.46 1.01 1sh6A1 LYS 23 HD2 -0.20 -0.08 -0.00 -0.04 1.69 1.36 1sh6A1 LYS 23 HD3 -0.49 -0.02 0.01 -0.04 1.68 1.13 1sh6A1 LYS 23 HE2 -0.35 0.03 -0.06 -0.04 2.99 2.58 1sh6A1 LYS 23 HE3 -0.12 0.01 0.01 -0.04 2.99 2.84 1sh6A1 HIS 24 H -0.49 0.32 -0.32 -0.55 8.41 7.39 1sh6A1 HIS 24 HA -0.26 0.10 0.57 -0.75 4.63 4.29 1sh6A1 HIS 24 HB2 -0.50 0.05 0.18 -0.04 3.26 2.94 1sh6A1 HIS 24 HB3 -0.39 -0.03 0.02 -0.04 3.20 2.76 1sh6A1 HIS 24 HD2 -2.14 -0.05 -0.06 -0.04 6.97 4.69 1sh6A1 HIS 24 HE1 -0.28 0.03 -0.05 -0.04 7.75 7.40 1sh6A1 LEU 25 H -0.12 0.69 0.15 -0.55 8.37 8.55 1sh6A1 LEU 25 HA -0.11 -0.02 0.41 -0.75 4.35 3.88 1sh6A1 LEU 25 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 1sh6A1 LEU 25 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 1sh6A1 LEU 25 HG -0.08 0.16 -0.00 -0.04 1.64 1.68 1sh6A1 LEU 25 HD13 -0.05 -0.07 -0.16 -0.04 0.93 0.61 1sh6A1 LEU 25 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 1sh6A1 ILE 26 H -0.06 0.45 -0.25 -0.55 8.25 7.84 1sh6A1 ILE 26 HA -0.02 0.01 0.46 -0.75 4.18 3.88 1sh6A1 ILE 26 HB -0.02 -0.01 0.00 -0.04 1.89 1.82 1sh6A1 ILE 26 HG12 -0.02 0.00 0.04 -0.04 1.49 1.47 1sh6A1 ILE 26 HG13 -0.06 0.07 -0.04 -0.04 1.21 1.15 1sh6A1 ILE 26 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 1sh6A1 ILE 26 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1sh6A1 LYS 27 H -0.05 0.36 -0.41 -0.55 8.42 7.76 1sh6A1 LYS 27 HA 0.01 0.07 0.67 -0.75 4.32 4.32 1sh6A1 LYS 27 HB2 -0.02 0.07 0.02 -0.04 1.87 1.90 1sh6A1 LYS 27 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1sh6A1 LYS 27 HG2 -0.03 -0.07 -0.02 -0.04 1.46 1.30 1sh6A1 LYS 27 HG3 -0.06 0.22 0.09 -0.04 1.46 1.66 1sh6A1 LYS 27 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 1sh6A1 LYS 27 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 1sh6A1 LYS 27 HE2 0.09 -0.05 -0.07 -0.04 2.99 2.92 1sh6A1 LYS 27 HE3 0.12 -0.01 0.01 -0.04 2.99 3.08 1sh6A1 HIS 28 H -0.02 0.39 -0.31 -0.55 8.41 7.92 1sh6A1 HIS 28 HA -0.23 -0.04 0.49 -0.75 4.63 4.10 1sh6A1 HIS 28 HB2 -0.23 0.27 0.07 -0.04 3.26 3.33 1sh6A1 HIS 28 HB3 -0.24 0.01 -0.22 -0.04 3.20 2.71 1sh6A1 HIS 28 HD2 -0.34 -0.06 0.01 -0.04 6.97 6.53 1sh6A1 HIS 28 HE1 -2.86 0.07 -0.00 -0.04 7.75 4.91 1sh6A1 TRP 29 H 0.25 0.10 0.14 -0.55 7.97 7.91 1sh6A1 TRP 29 HA 0.05 0.18 0.53 -0.75 4.62 4.63 1sh6A1 TRP 29 HB2 0.03 -0.04 0.06 -0.04 3.23 3.23 1sh6A1 TRP 29 HB3 0.05 0.09 0.09 -0.04 3.23 3.42 1sh6A1 TRP 29 HD1 -0.00 -0.06 -0.23 -0.04 7.22 6.89 1sh6A1 TRP 29 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.08 1sh6A1 TRP 29 HE3 0.00 0.08 0.04 -0.04 7.59 7.67 1sh6A1 TRP 29 HZ2 0.06 -0.08 -0.14 -0.04 7.44 7.25 1sh6A1 TRP 29 HZ3 -0.14 0.12 -0.18 -0.04 7.13 6.89 1sh6A1 TRP 29 HH2 -0.06 0.26 -0.24 -0.04 7.19 7.10 1sh6A1 ARG 30 H -0.90 0.07 -0.19 -0.55 8.46 6.89 1sh6A1 ARG 30 HA -0.09 0.18 0.84 -0.75 4.34 4.53 1sh6A1 ARG 30 HB2 -0.49 0.05 -0.03 -0.04 1.90 1.40 1sh6A1 ARG 30 HB3 -0.87 -0.02 0.06 -0.04 1.80 0.94 1sh6A1 ARG 30 HG2 -0.20 -0.16 -0.08 -0.04 1.67 1.18 1sh6A1 ARG 30 HG3 -0.08 0.05 0.02 -0.04 1.67 1.63 1sh6A1 ARG 30 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.99 1sh6A1 ARG 30 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 1sh6A1 ALA 31 H -0.06 0.19 0.10 -0.55 8.40 8.08 1sh6A1 ALA 31 HA -0.06 0.18 0.25 -0.75 4.34 3.96 1sh6A1 ALA 31 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1sh6A1 GLU 32 H -0.11 0.03 -0.20 -0.55 8.60 7.77 1sh6A1 GLU 32 HA -0.07 0.09 0.21 -0.75 4.29 3.76 1sh6A1 GLU 32 HB2 -0.09 0.02 0.01 -0.04 2.09 1.99 1sh6A1 GLU 32 HB3 -0.07 -0.00 0.06 -0.04 1.99 1.94 1sh6A1 GLU 32 HG2 -0.15 -0.01 -0.06 -0.04 2.34 2.07 1sh6A1 GLU 32 HG3 -0.08 0.02 -0.02 -0.04 2.34 2.21 1sh6A1 ALA 33 H -0.25 0.34 -0.45 -0.55 8.40 7.49 1sh6A1 ALA 33 HA -0.09 0.01 0.37 -0.75 4.34 3.88 1sh6A1 ALA 33 HB3 -0.34 -0.01 0.02 -0.04 1.41 1.04 1sh6A1 GLN 34 H -0.10 0.43 -0.34 -0.55 8.47 7.91 1sh6A1 GLN 34 HA -0.02 0.26 0.56 -0.75 4.36 4.40 1sh6A1 GLN 34 HB2 -0.04 0.07 0.22 -0.04 2.15 2.36 1sh6A1 GLN 34 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.02 1sh6A1 GLN 34 HG2 -0.01 0.13 -0.06 -0.04 2.40 2.42 1sh6A1 GLN 34 HG3 -0.06 -0.02 -0.18 -0.04 2.39 2.10 1sh6A1 GLN 34 HE21 -0.02 -0.11 -0.01 -0.04 6.97 6.80 1sh6A1 GLN 34 HE22 -0.03 0.01 0.07 -0.04 7.69 7.70 1sh6A1 ARG 35 H -0.02 0.27 0.13 -0.55 8.46 8.29 1sh6A1 ARG 35 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1sh6A1 ARG 35 HB2 -0.02 0.00 -0.05 -0.04 1.90 1.79 1sh6A1 ARG 35 HB3 -0.00 -0.09 -0.03 -0.04 1.80 1.63 1sh6A1 ARG 35 HG2 -0.03 0.04 -0.17 -0.04 1.67 1.47 1sh6A1 ARG 35 HG3 -0.04 0.13 -0.23 -0.04 1.67 1.49 1sh6A1 ARG 35 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.02 1sh6A1 ARG 35 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1sh6A1 HIS 36 H 0.08 0.19 0.12 -0.55 8.41 8.25 1sh6A1 HIS 36 HA -0.03 0.12 0.72 -0.75 4.63 4.69 1sh6A1 HIS 36 HB2 -0.03 0.09 -0.07 -0.04 3.26 3.22 1sh6A1 HIS 36 HB3 -0.02 -0.06 0.06 -0.04 3.20 3.13 1sh6A1 HIS 36 HD2 -0.02 -0.14 -0.38 -0.04 6.97 6.38 1sh6A1 HIS 36 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 1sh6A1 ILE 37 H -0.35 0.21 0.07 -0.55 8.25 7.63 1sh6A1 ILE 37 HA -0.06 0.04 0.76 -0.75 4.18 4.17 1sh6A1 ILE 37 HB -0.17 0.10 0.05 -0.04 1.89 1.82 1sh6A1 ILE 37 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.30 1sh6A1 ILE 37 HG13 -0.07 0.04 -0.18 -0.04 1.21 0.95 1sh6A1 ILE 37 HG23 -0.06 -0.04 -0.36 -0.04 0.93 0.43 1sh6A1 ILE 37 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1sh6A1 SER 38 H -0.01 0.09 0.14 -0.55 8.46 8.13 1sh6A1 SER 38 HA 0.03 0.21 0.72 -0.75 4.49 4.69 1sh6A1 SER 38 HB2 0.01 -0.09 0.05 -0.04 3.95 3.88 1sh6A1 SER 38 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1sh6A1 ASP 39 H -0.02 0.11 0.14 -0.55 8.40 8.09 1sh6A1 ASP 39 HA -0.09 0.22 0.72 -0.75 4.63 4.73 1sh6A1 ASP 39 HB2 -0.02 0.17 -0.05 -0.04 2.71 2.77 1sh6A1 ASP 39 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.77 1sh6A1 LEU 40 H -0.20 0.29 0.06 -0.55 8.37 7.97 1sh6A1 LEU 40 HA -0.02 0.07 0.07 -0.75 4.35 3.71 1sh6A1 LEU 40 HB2 -0.19 0.06 0.09 -0.04 1.64 1.55 1sh6A1 LEU 40 HB3 -0.23 0.02 -0.13 -0.04 1.64 1.26 1sh6A1 LEU 40 HG 0.03 0.10 -0.05 -0.04 1.64 1.67 1sh6A1 LEU 40 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 1sh6A1 LEU 40 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1sh6A1 TYR 41 H -0.08 0.05 -0.41 -0.55 8.29 7.30 1sh6A1 TYR 41 HA 0.02 0.17 0.60 -0.75 4.56 4.60 1sh6A1 TYR 41 HB2 0.01 -0.02 -0.02 -0.04 3.06 2.99 1sh6A1 TYR 41 HB3 0.01 0.21 0.15 -0.04 2.98 3.31 1sh6A1 TYR 41 HD2 0.02 0.08 -0.16 -0.04 7.15 7.04 1sh6A1 TYR 41 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 1sh6A1 GLU 42 H 0.06 0.19 -0.11 -0.55 8.60 8.20 1sh6A1 GLU 42 HA 0.06 0.27 0.78 -0.75 4.29 4.64 1sh6A1 GLU 42 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1sh6A1 GLU 42 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1sh6A1 GLU 42 HG2 0.07 -0.14 -0.22 -0.04 2.34 2.01 1sh6A1 GLU 42 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 1sh6A1 ASP 43 H 0.03 0.45 0.13 -0.55 8.40 8.46 1sh6A1 ASP 43 HA 0.02 0.15 0.34 -0.75 4.63 4.39 1sh6A1 ASP 43 HB2 -0.00 0.01 0.01 -0.04 2.71 2.68 1sh6A1 ASP 43 HB3 0.00 0.08 0.17 -0.04 2.70 2.91 1sh6A1 LEU 44 H 0.05 0.17 -0.36 -0.55 8.37 7.69 1sh6A1 LEU 44 HA 0.04 0.04 0.74 -0.75 4.35 4.42 1sh6A1 LEU 44 HB2 0.08 0.13 -0.11 -0.04 1.64 1.69 1sh6A1 LEU 44 HB3 0.05 -0.03 0.00 -0.04 1.64 1.63 1sh6A1 LEU 44 HG 0.05 -0.06 -0.15 -0.04 1.64 1.44 1sh6A1 LEU 44 HD13 0.09 0.03 -0.05 -0.04 0.93 0.96 1sh6A1 LEU 44 HD23 0.04 0.02 -0.15 -0.04 0.89 0.75 1sh6A1 ARG 45 H 0.05 0.32 -0.29 -0.55 8.46 7.99 1sh6A1 ARG 45 HA 0.03 0.21 0.36 -0.75 4.34 4.19 1sh6A1 ARG 45 HB2 0.03 0.17 0.17 -0.04 1.90 2.23 1sh6A1 ARG 45 HB3 0.02 0.07 0.09 -0.04 1.80 1.93 1sh6A1 ARG 45 HG2 0.02 0.17 -0.14 -0.04 1.67 1.67 1sh6A1 ARG 45 HG3 0.05 -0.12 -0.03 -0.04 1.67 1.53 1sh6A1 ARG 45 HD2 0.05 0.10 -0.03 -0.04 3.22 3.31 1sh6A1 ARG 45 HD3 0.05 -0.17 0.03 -0.04 3.22 3.10 1sh6A1 ASP 46 H 0.05 0.09 -0.29 -0.55 8.40 7.70 1sh6A1 ASP 46 HA 0.06 0.14 0.49 -0.75 4.63 4.57 1sh6A1 ASP 46 HB2 0.14 0.10 0.13 -0.04 2.71 3.03 1sh6A1 ASP 46 HB3 0.06 0.04 0.06 -0.04 2.70 2.82 1sh6A1 GLY 47 H 0.04 0.37 -0.60 -0.55 8.43 7.70 1sh6A1 GLY 47 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 1sh6A1 GLY 47 HA3 -0.03 0.09 0.35 -0.51 4.01 3.91 1sh6A1 HIS 48 H 0.14 0.15 -0.58 -0.55 8.41 7.58 1sh6A1 HIS 48 HA -0.03 0.12 0.38 -0.75 4.63 4.36 1sh6A1 HIS 48 HB2 -0.02 -0.05 0.02 -0.04 3.26 3.17 1sh6A1 HIS 48 HB3 -0.04 0.07 -0.06 -0.04 3.20 3.14 1sh6A1 HIS 48 HD2 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1sh6A1 HIS 48 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 1sh6A1 ASN 49 H 0.06 0.09 -0.12 -0.55 8.53 8.01 1sh6A1 ASN 49 HA 0.01 0.22 0.51 -0.75 4.76 4.74 1sh6A1 ASN 49 HB2 0.02 0.02 0.08 -0.04 2.88 2.95 1sh6A1 ASN 49 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.73 1sh6A1 ASN 49 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1sh6A1 ASN 49 HD22 0.01 0.35 0.09 -0.04 7.74 8.15 1sh6A1 LEU 50 H 0.01 0.02 -0.34 -0.55 8.37 7.51 1sh6A1 LEU 50 HA -0.00 0.09 0.56 -0.75 4.35 4.24 1sh6A1 LEU 50 HB2 0.00 0.09 0.09 -0.04 1.64 1.78 1sh6A1 LEU 50 HB3 0.01 0.04 -0.03 -0.04 1.64 1.61 1sh6A1 LEU 50 HG 0.03 -0.07 0.02 -0.04 1.64 1.59 1sh6A1 LEU 50 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1sh6A1 LEU 50 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1sh6A1 ILE 51 H -0.05 0.42 -0.18 -0.55 8.25 7.90 1sh6A1 ILE 51 HA -0.10 0.04 0.41 -0.75 4.18 3.78 1sh6A1 ILE 51 HB -0.08 0.05 0.15 -0.04 1.89 1.97 1sh6A1 ILE 51 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.37 1sh6A1 ILE 51 HG13 -0.06 0.02 0.07 -0.04 1.21 1.20 1sh6A1 ILE 51 HG23 -0.08 0.03 -0.12 -0.04 0.93 0.72 1sh6A1 ILE 51 HD13 -0.13 0.01 0.07 -0.04 0.88 0.79 1sh6A1 SER 52 H -0.05 0.46 -0.09 -0.55 8.46 8.23 1sh6A1 SER 52 HA -0.14 0.00 0.50 -0.75 4.49 4.10 1sh6A1 SER 52 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 1sh6A1 SER 52 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 1sh6A1 LEU 53 H -0.11 0.48 -0.31 -0.55 8.37 7.88 1sh6A1 LEU 53 HA -0.21 0.06 0.39 -0.75 4.35 3.83 1sh6A1 LEU 53 HB2 -0.07 -0.01 0.11 -0.04 1.64 1.63 1sh6A1 LEU 53 HB3 -0.06 0.08 0.18 -0.04 1.64 1.80 1sh6A1 LEU 53 HG -0.08 0.04 -0.28 -0.04 1.64 1.27 1sh6A1 LEU 53 HD13 -0.19 0.00 0.02 -0.04 0.93 0.71 1sh6A1 LEU 53 HD23 0.17 -0.03 -0.04 -0.04 0.89 0.94 1sh6A1 LEU 54 H -0.16 0.45 -0.15 -0.55 8.37 7.96 1sh6A1 LEU 54 HA -0.30 0.04 0.47 -0.75 4.35 3.81 1sh6A1 LEU 54 HB2 -0.25 0.08 0.13 -0.04 1.64 1.55 1sh6A1 LEU 54 HB3 -0.39 -0.01 0.02 -0.04 1.64 1.22 1sh6A1 LEU 54 HG -0.04 0.09 0.05 -0.04 1.64 1.70 1sh6A1 LEU 54 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.88 1sh6A1 LEU 54 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.94 1sh6A1 GLU 55 H -0.24 0.48 -0.16 -0.55 8.60 8.13 1sh6A1 GLU 55 HA -0.06 0.12 0.37 -0.75 4.29 3.97 1sh6A1 GLU 55 HB2 -0.40 0.05 0.22 -0.04 2.09 1.92 1sh6A1 GLU 55 HB3 -0.33 -0.05 0.03 -0.04 1.99 1.59 1sh6A1 GLU 55 HG2 0.06 0.23 0.13 -0.04 2.34 2.72 1sh6A1 GLU 55 HG3 -0.11 0.08 0.03 -0.04 2.34 2.30 1sh6A1 VAL 56 H -0.41 0.52 -0.12 -0.55 8.24 7.68 1sh6A1 VAL 56 HA 0.01 -0.00 0.35 -0.75 4.13 3.73 1sh6A1 VAL 56 HB -0.15 0.02 -0.04 -0.04 2.12 1.90 1sh6A1 VAL 56 HG13 -0.52 0.01 -0.01 -0.04 0.97 0.41 1sh6A1 VAL 56 HG23 -0.28 0.04 -0.11 -0.04 0.95 0.57 1sh6A1 LEU 57 H -0.38 0.43 -0.19 -0.55 8.37 7.69 1sh6A1 LEU 57 HA -0.40 0.05 0.36 -0.75 4.35 3.61 1sh6A1 LEU 57 HB2 -0.94 0.01 0.07 -0.04 1.64 0.74 1sh6A1 LEU 57 HB3 -1.27 -0.03 -0.03 -0.04 1.64 0.27 1sh6A1 LEU 57 HG -0.62 0.11 0.05 -0.04 1.64 1.14 1sh6A1 LEU 57 HD13 -0.36 -0.05 -0.14 -0.04 0.93 0.34 1sh6A1 LEU 57 HD23 -0.84 -0.01 -0.05 -0.04 0.89 -0.04 1sh6A1 SER 58 H -0.19 0.47 -0.17 -0.55 8.46 8.03 1sh6A1 SER 58 HA 0.18 0.13 0.80 -0.75 4.49 4.84 1sh6A1 SER 58 HB2 0.31 -0.06 0.09 -0.04 3.95 4.24 1sh6A1 SER 58 HB3 0.28 -0.03 0.05 -0.04 3.93 4.20 1sh6A1 GLY 59 H 0.05 0.39 -0.10 -0.55 8.43 8.22 1sh6A1 GLY 59 HA2 0.09 0.02 0.33 -0.51 4.01 3.95 1sh6A1 GLY 59 HA3 -0.02 0.03 0.57 -0.51 4.01 4.09 1sh6A1 ASP 60 H 0.09 0.06 -0.32 -0.55 8.40 7.68 1sh6A1 ASP 60 HA 0.05 0.08 0.67 -0.75 4.63 4.68 1sh6A1 ASP 60 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.65 1sh6A1 ASP 60 HB3 0.13 0.01 -0.05 -0.04 2.70 2.75 1sh6A1 SER 61 H 0.09 0.17 0.13 -0.55 8.46 8.30 1sh6A1 SER 61 HA 0.31 0.10 0.68 -0.75 4.49 4.83 1sh6A1 SER 61 HB2 0.09 -0.03 0.11 -0.04 3.95 4.08 1sh6A1 SER 61 HB3 0.16 -0.01 -0.01 -0.04 3.93 4.02 1sh6A1 LEU 62 H 0.07 0.20 0.14 -0.55 8.37 8.23 1sh6A1 LEU 62 HA 0.02 0.21 0.92 -0.75 4.35 4.75 1sh6A1 LEU 62 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1sh6A1 LEU 62 HB3 -0.05 0.09 -0.04 -0.04 1.64 1.60 1sh6A1 LEU 62 HG -0.21 0.01 -0.38 -0.04 1.64 1.02 1sh6A1 LEU 62 HD13 -0.43 0.00 -0.09 -0.04 0.93 0.37 1sh6A1 LEU 62 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1sh6A1 PRO 63 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1sh6A1 PRO 63 HB2 0.00 -0.02 -0.06 -0.04 2.28 2.16 1sh6A1 PRO 63 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1sh6A1 PRO 63 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1sh6A1 PRO 63 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1sh6A1 PRO 63 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1sh6A1 PRO 63 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 1sh6A1 ARG 64 H -0.01 0.24 0.18 -0.55 8.46 8.32 1sh6A1 ARG 64 HA -0.08 0.10 0.55 -0.75 4.34 4.15 1sh6A1 ARG 64 HB2 -0.03 0.10 -0.21 -0.04 1.90 1.71 1sh6A1 ARG 64 HB3 -0.03 -0.05 -0.17 -0.04 1.80 1.51 1sh6A1 ARG 64 HG2 -0.21 0.02 -0.16 -0.04 1.67 1.28 1sh6A1 ARG 64 HG3 -0.14 0.05 -0.01 -0.04 1.67 1.53 1sh6A1 ARG 64 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 1sh6A1 ARG 64 HD3 0.16 -0.00 -0.10 -0.04 3.22 3.24 1sh6A1 GLU 65 H -0.10 0.20 0.05 -0.55 8.60 8.20 1sh6A1 GLU 65 HA -0.02 0.08 0.71 -0.75 4.29 4.30 1sh6A1 GLU 65 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1sh6A1 GLU 65 HB3 0.08 -0.07 0.04 -0.04 1.99 2.00 1sh6A1 GLU 65 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.08 1sh6A1 GLU 65 HG3 0.08 -0.01 -0.04 -0.04 2.34 2.33 1sh6A1 LYS 66 H -0.06 0.14 0.15 -0.55 8.42 8.09 1sh6A1 LYS 66 HA 0.05 0.11 0.39 -0.75 4.32 4.12 1sh6A1 LYS 66 HB2 -0.06 -0.08 0.10 -0.04 1.87 1.79 1sh6A1 LYS 66 HB3 -0.05 0.03 -0.14 -0.04 1.79 1.59 1sh6A1 LYS 66 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1sh6A1 LYS 66 HG3 -0.02 0.00 0.01 -0.04 1.46 1.42 1sh6A1 LYS 66 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1sh6A1 LYS 66 HD3 -0.01 0.03 0.04 -0.04 1.68 1.71 1sh6A1 LYS 66 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1sh6A1 LYS 66 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1sh6A1 GLY 67 H -0.55 -0.03 -0.08 -0.55 8.43 7.22 1sh6A1 GLY 67 HA2 -0.10 0.08 0.26 -0.51 4.01 3.74 1sh6A1 GLY 67 HA3 -0.32 -0.13 0.37 -0.51 4.01 3.43 1sh6A1 ARG 68 H 0.16 -0.06 0.17 -0.55 8.46 8.17 1sh6A1 ARG 68 HA 0.06 0.31 0.91 -0.75 4.34 4.87 1sh6A1 ARG 68 HB2 0.04 0.06 0.04 -0.04 1.90 2.00 1sh6A1 ARG 68 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 1sh6A1 MET 69 H 0.30 -0.08 0.14 -0.55 8.47 8.28 1sh6A1 MET 69 HA 0.08 0.08 0.32 -0.75 4.52 4.25 1sh6A1 MET 69 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 1sh6A1 MET 69 HB3 -0.16 -0.22 -0.12 -0.04 2.03 1.49 1sh6A1 MET 69 HG2 0.04 -0.07 0.05 -0.04 2.63 2.61 1sh6A1 MET 69 HG3 0.06 0.02 0.16 -0.04 2.56 2.76 1sh6A1 MET 69 HE3 0.04 0.02 0.04 -0.04 2.10 2.17 1sh6A1 ARG 70 H 0.04 0.16 0.17 -0.55 8.46 8.27 1sh6A1 ARG 70 HA -0.04 0.21 0.51 -0.75 4.34 4.27 1sh6A1 ARG 70 HB2 -0.11 0.10 0.13 -0.04 1.90 1.98 1sh6A1 ARG 70 HB3 -0.12 -0.05 0.20 -0.04 1.80 1.79 1sh6A1 ARG 70 HG2 -1.09 -0.03 -0.11 -0.04 1.67 0.40 1sh6A1 ARG 70 HG3 -0.37 -0.02 -0.16 -0.04 1.67 1.08 1sh6A1 ARG 70 HD2 -0.22 0.02 0.01 -0.04 3.22 2.99 1sh6A1 ARG 70 HD3 -0.45 -0.00 -0.03 -0.04 3.22 2.70 1sh6A1 PHE 71 H 0.16 0.10 -0.02 -0.55 8.34 8.03 1sh6A1 PHE 71 HA -0.02 0.07 0.33 -0.75 4.62 4.25 1sh6A1 PHE 71 HB2 -0.10 0.01 0.03 -0.04 3.15 3.04 1sh6A1 PHE 71 HB3 -0.05 0.06 0.06 -0.04 3.06 3.08 1sh6A1 PHE 71 HD2 -0.03 -0.03 0.03 -0.04 7.28 7.21 1sh6A1 PHE 71 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1sh6A1 PHE 71 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1sh6A1 HIS 72 H 0.01 0.06 -0.64 -0.55 8.41 7.30 1sh6A1 HIS 72 HA 0.05 0.03 0.59 -0.75 4.63 4.55 1sh6A1 HIS 72 HB2 0.06 0.30 -0.27 -0.04 3.26 3.31 1sh6A1 HIS 72 HB3 0.06 0.13 -0.19 -0.04 3.20 3.15 1sh6A1 HIS 72 HD2 0.04 0.04 -0.03 -0.04 6.97 6.98 1sh6A1 HIS 72 HE1 0.04 0.03 0.05 -0.04 7.75 7.82 1sh6A1 LYS 73 H 0.10 0.43 -0.06 -0.55 8.42 8.34 1sh6A1 LYS 73 HA 0.06 0.20 0.51 -0.75 4.32 4.33 1sh6A1 LYS 73 HB2 -0.01 0.01 0.20 -0.04 1.87 2.03 1sh6A1 LYS 73 HB3 0.02 0.20 0.09 -0.04 1.79 2.06 1sh6A1 LYS 73 HG2 0.07 -0.02 0.10 -0.04 1.46 1.56 1sh6A1 LYS 73 HG3 0.03 0.09 0.25 -0.04 1.46 1.79 1sh6A1 LYS 73 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1sh6A1 LYS 73 HD3 0.02 -0.01 -0.21 -0.04 1.68 1.43 1sh6A1 LYS 73 HE2 0.04 0.13 0.02 -0.04 2.99 3.13 1sh6A1 LYS 73 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1sh6A1 LEU 74 H 0.01 0.30 -0.09 -0.55 8.37 8.04 1sh6A1 LEU 74 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1sh6A1 LEU 74 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1sh6A1 LEU 74 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 1sh6A1 LEU 74 HG -0.13 0.14 -0.02 -0.04 1.64 1.60 1sh6A1 LEU 74 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.72 1sh6A1 LEU 74 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1sh6A1 GLN 75 H 0.08 0.46 -0.26 -0.55 8.47 8.20 1sh6A1 GLN 75 HA 0.05 0.01 0.50 -0.75 4.36 4.16 1sh6A1 GLN 75 HB2 0.11 0.09 0.21 -0.04 2.15 2.52 1sh6A1 GLN 75 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 1sh6A1 GLN 75 HG2 0.06 -0.03 0.05 -0.04 2.40 2.44 1sh6A1 GLN 75 HG3 0.08 0.14 0.12 -0.04 2.39 2.69 1sh6A1 GLN 75 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 1sh6A1 GLN 75 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1sh6A1 ASN 76 H 0.02 0.56 -0.21 -0.55 8.53 8.35 1sh6A1 ASN 76 HA -0.05 0.00 0.33 -0.75 4.76 4.29 1sh6A1 ASN 76 HB2 -0.07 0.29 0.25 -0.04 2.88 3.30 1sh6A1 ASN 76 HB3 -0.16 -0.08 -0.04 -0.04 2.79 2.47 1sh6A1 ASN 76 HD21 -0.28 0.38 0.12 -0.04 7.03 7.21 1sh6A1 ASN 76 HD22 -0.20 0.18 0.06 -0.04 7.74 7.74 1sh6A1 VAL 77 H 0.01 0.64 -0.08 -0.55 8.24 8.26 1sh6A1 VAL 77 HA 0.01 0.01 0.52 -0.75 4.13 3.92 1sh6A1 VAL 77 HB 0.02 0.03 0.15 -0.04 2.12 2.28 1sh6A1 VAL 77 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 1sh6A1 VAL 77 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 1sh6A1 GLN 78 H 0.02 0.60 -0.23 -0.55 8.47 8.31 1sh6A1 GLN 78 HA 0.03 -0.08 0.45 -0.75 4.36 4.01 1sh6A1 GLN 78 HB2 0.03 -0.07 0.13 -0.04 2.15 2.20 1sh6A1 GLN 78 HB3 0.03 0.16 0.22 -0.04 2.02 2.39 1sh6A1 GLN 78 HG2 0.03 -0.03 0.00 -0.04 2.40 2.37 1sh6A1 GLN 78 HG3 0.03 0.05 -0.18 -0.04 2.39 2.25 1sh6A1 GLN 78 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 1sh6A1 GLN 78 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 1sh6A1 ILE 79 H 0.01 0.54 -0.17 -0.55 8.25 8.09 1sh6A1 ILE 79 HA 0.04 -0.02 0.36 -0.75 4.18 3.80 1sh6A1 ILE 79 HB -0.01 0.16 0.19 -0.04 1.89 2.18 1sh6A1 ILE 79 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 1sh6A1 ILE 79 HG13 0.01 0.10 0.03 -0.04 1.21 1.32 1sh6A1 ILE 79 HG23 -0.00 0.05 -0.05 -0.04 0.93 0.89 1sh6A1 ILE 79 HD13 -0.01 -0.04 -0.22 -0.04 0.88 0.57 1sh6A1 ALA 80 H 0.01 0.42 -0.21 -0.55 8.40 8.08 1sh6A1 ALA 80 HA 0.04 0.05 0.26 -0.75 4.34 3.94 1sh6A1 ALA 80 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1sh6A1 LEU 81 H 0.04 0.55 -0.02 -0.55 8.37 8.40 1sh6A1 LEU 81 HA 0.05 0.03 0.50 -0.75 4.35 4.18 1sh6A1 LEU 81 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1sh6A1 LEU 81 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 1sh6A1 LEU 81 HG 0.03 0.26 0.01 -0.04 1.64 1.90 1sh6A1 LEU 81 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 1sh6A1 LEU 81 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1sh6A1 ASP 82 H 0.05 0.72 -0.10 -0.55 8.40 8.53 1sh6A1 ASP 82 HA 0.04 -0.04 0.43 -0.75 4.63 4.31 1sh6A1 ASP 82 HB2 0.06 0.18 0.21 -0.04 2.71 3.12 1sh6A1 ASP 82 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1sh6A1 TYR 83 H 0.17 0.71 -0.03 -0.55 8.29 8.59 1sh6A1 TYR 83 HA 0.02 -0.01 0.40 -0.75 4.56 4.22 1sh6A1 TYR 83 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 1sh6A1 TYR 83 HB3 0.02 0.12 0.13 -0.04 2.98 3.21 1sh6A1 TYR 83 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 1sh6A1 TYR 83 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 1sh6A1 LEU 84 H 0.12 0.40 -0.29 -0.55 8.37 8.07 1sh6A1 LEU 84 HA -0.09 0.09 0.37 -0.75 4.35 3.96 1sh6A1 LEU 84 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 1sh6A1 LEU 84 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.40 1sh6A1 LEU 84 HG 0.03 -0.09 -0.06 -0.04 1.64 1.48 1sh6A1 LEU 84 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1sh6A1 LEU 84 HD23 0.17 -0.03 -0.02 -0.04 0.89 0.97 1sh6A1 ARG 85 H 0.01 0.53 -0.02 -0.55 8.46 8.43 1sh6A1 ARG 85 HA -0.04 0.15 0.52 -0.75 4.34 4.21 1sh6A1 ARG 85 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 1sh6A1 ARG 85 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 1sh6A1 ARG 85 HG2 -0.01 0.01 0.08 -0.04 1.67 1.71 1sh6A1 ARG 85 HG3 0.01 0.26 0.07 -0.04 1.67 1.96 1sh6A1 ARG 85 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.10 1sh6A1 ARG 85 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1sh6A1 HIS 86 H 0.04 0.70 -0.10 -0.55 8.41 8.51 1sh6A1 HIS 86 HA -0.07 -0.05 0.37 -0.75 4.63 4.12 1sh6A1 HIS 86 HB2 -0.07 -0.03 0.09 -0.04 3.26 3.22 1sh6A1 HIS 86 HB3 -0.19 0.15 0.07 -0.04 3.20 3.18 1sh6A1 HIS 86 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 1sh6A1 HIS 86 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 1sh6A1 ARG 87 H -0.15 0.30 -0.61 -0.55 8.46 7.45 1sh6A1 ARG 87 HA -0.12 0.12 0.82 -0.75 4.34 4.41 1sh6A1 ARG 87 HB2 -0.30 0.04 0.13 -0.04 1.90 1.72 1sh6A1 ARG 87 HB3 -0.12 -0.04 0.18 -0.04 1.80 1.77 1sh6A1 ARG 87 HG2 -0.15 -0.03 -0.05 -0.04 1.67 1.40 1sh6A1 ARG 87 HG3 -0.42 0.10 -0.09 -0.04 1.67 1.22 1sh6A1 ARG 87 HD2 -0.43 -0.04 -0.04 -0.04 3.22 2.66 1sh6A1 ARG 87 HD3 -0.49 -0.02 -0.07 -0.04 3.22 2.59 1sh6A1 GLN 88 H -0.12 0.45 -0.31 -0.55 8.47 7.95 1sh6A1 GLN 88 HA -0.07 -0.01 0.27 -0.75 4.36 3.79 1sh6A1 GLN 88 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 1sh6A1 GLN 88 HB3 -0.05 -0.12 0.17 -0.04 2.02 1.98 1sh6A1 GLN 88 HG2 -0.08 0.05 -0.38 -0.04 2.40 1.94 1sh6A1 GLN 88 HG3 -0.06 -0.07 -0.05 -0.04 2.39 2.18 1sh6A1 GLN 88 HE21 -0.18 -0.06 -0.00 -0.04 6.97 6.70 1sh6A1 GLN 88 HE22 -0.17 0.11 -0.07 -0.04 7.69 7.52 1sh6A1 VAL 89 H -0.12 0.56 -0.12 -0.55 8.24 8.01 1sh6A1 VAL 89 HA -0.06 0.09 0.89 -0.75 4.13 4.30 1sh6A1 VAL 89 HB -0.15 0.01 -0.10 -0.04 2.12 1.84 1sh6A1 VAL 89 HG13 -0.07 -0.05 -0.28 -0.04 0.97 0.53 1sh6A1 VAL 89 HG23 -0.35 0.03 -0.10 -0.04 0.95 0.48 1sh6A1 LYS 90 H -0.03 0.19 0.09 -0.55 8.42 8.11 1sh6A1 LYS 90 HA -0.02 0.08 0.48 -0.75 4.32 4.11 1sh6A1 LYS 90 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1sh6A1 LYS 90 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.70 1sh6A1 LYS 90 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1sh6A1 LYS 90 HG3 -0.02 0.07 -0.12 -0.04 1.46 1.34 1sh6A1 LYS 90 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 1sh6A1 LYS 90 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1sh6A1 LYS 90 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1sh6A1 LYS 90 HE3 -0.03 0.15 0.04 -0.04 2.99 3.12 1sh6A1 LEU 91 H -0.01 0.28 0.05 -0.55 8.37 8.15 1sh6A1 LEU 91 HA 0.01 0.07 0.64 -0.75 4.35 4.32 1sh6A1 LEU 91 HB2 -0.00 0.14 0.09 -0.04 1.64 1.83 1sh6A1 LEU 91 HB3 0.01 -0.11 0.07 -0.04 1.64 1.56 1sh6A1 LEU 91 HG 0.02 -0.09 -0.05 -0.04 1.64 1.47 1sh6A1 LEU 91 HD13 0.00 0.00 -0.22 -0.04 0.93 0.67 1sh6A1 LEU 91 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1sh6A1 VAL 92 H 0.02 0.15 -0.04 -0.55 8.24 7.82 1sh6A1 VAL 92 HA 0.01 0.05 -0.22 -0.75 4.13 3.22 1sh6A1 VAL 92 HB 0.02 0.04 -0.00 -0.04 2.12 2.13 1sh6A1 VAL 92 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 1sh6A1 VAL 92 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1sh6A1 ASN 93 H 0.02 0.03 -0.03 -0.55 8.53 8.00 1sh6A1 ASN 93 HA 0.01 0.22 0.21 -0.75 4.76 4.45 1sh6A1 ASN 93 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1sh6A1 ASN 93 HB3 0.01 0.16 0.24 -0.04 2.79 3.16 1sh6A1 ASN 93 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1sh6A1 ASN 93 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1sh6A1 ILE 94 H 0.01 0.43 0.08 -0.55 8.25 8.22 1sh6A1 ILE 94 HA 0.01 0.09 0.94 -0.75 4.18 4.47 1sh6A1 ILE 94 HB 0.02 0.06 -0.02 -0.04 1.89 1.90 1sh6A1 ILE 94 HG12 0.02 0.11 -0.37 -0.04 1.49 1.22 1sh6A1 ILE 94 HG13 0.02 -0.08 -0.43 -0.04 1.21 0.68 1sh6A1 ILE 94 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1sh6A1 ILE 94 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 1sh6A1 ARG 95 H 0.01 0.10 0.13 -0.55 8.46 8.15 1sh6A1 ARG 95 HA 0.02 0.32 0.95 -0.75 4.34 4.88 1sh6A1 ARG 95 HB2 0.01 -0.16 -0.00 -0.04 1.90 1.71 1sh6A1 ARG 95 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 1sh6A1 ARG 95 HG2 0.01 0.10 -0.05 -0.04 1.67 1.70 1sh6A1 ARG 95 HG3 0.01 -0.01 -0.21 -0.04 1.67 1.42 1sh6A1 ARG 95 HD2 0.01 0.09 -0.05 -0.04 3.22 3.23 1sh6A1 ARG 95 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1sh6A1 ASN 96 H 0.02 0.24 0.16 -0.55 8.53 8.40 1sh6A1 ASN 96 HA 0.02 0.14 0.24 -0.75 4.76 4.40 1sh6A1 ASN 96 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 1sh6A1 ASN 96 HB3 0.02 0.10 0.10 -0.04 2.79 2.97 1sh6A1 ASN 96 HD21 0.03 0.07 0.04 -0.04 7.03 7.13 1sh6A1 ASN 96 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1sh6A1 ASP 97 H 0.00 0.09 -0.16 -0.55 8.40 7.78 1sh6A1 ASP 97 HA -0.03 0.10 0.39 -0.75 4.63 4.34 1sh6A1 ASP 97 HB2 -0.00 -0.07 -0.03 -0.04 2.71 2.57 1sh6A1 ASP 97 HB3 -0.02 0.07 -0.20 -0.04 2.70 2.52 1sh6A1 ASP 98 H 0.00 0.17 -0.29 -0.55 8.40 7.74 1sh6A1 ASP 98 HA -0.01 0.07 0.49 -0.75 4.63 4.42 1sh6A1 ASP 98 HB2 0.01 0.18 0.12 -0.04 2.71 2.97 1sh6A1 ASP 98 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 1sh6A1 ILE 99 H 0.01 0.34 -0.28 -0.55 8.25 7.77 1sh6A1 ILE 99 HA 0.02 0.02 0.29 -0.75 4.18 3.76 1sh6A1 ILE 99 HB 0.02 0.13 0.12 -0.04 1.89 2.12 1sh6A1 ILE 99 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 1sh6A1 ILE 99 HG13 0.03 0.05 -0.06 -0.04 1.21 1.19 1sh6A1 ILE 99 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 1sh6A1 ILE 99 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1sh6A1 ALA 100 H 0.00 0.52 0.11 -0.55 8.40 8.48 1sh6A1 ALA 100 HA 0.01 0.25 0.63 -0.75 4.34 4.48 1sh6A1 ALA 100 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 1sh6A1 ASP 101 H -0.01 0.58 -0.27 -0.55 8.40 8.15 1sh6A1 ASP 101 HA -0.02 0.10 0.72 -0.75 4.63 4.68 1sh6A1 ASP 101 HB2 -0.02 0.04 0.09 -0.04 2.71 2.77 1sh6A1 ASP 101 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.69 1sh6A1 GLY 102 H 0.00 0.24 -0.37 -0.55 8.43 7.76 1sh6A1 GLY 102 HA2 0.04 -0.01 0.30 -0.51 4.01 3.82 1sh6A1 GLY 102 HA3 0.02 0.18 0.55 -0.51 4.01 4.26 1sh6A1 ASN 103 H -0.03 0.54 0.06 -0.55 8.53 8.56 1sh6A1 ASN 103 HA -0.11 0.14 0.43 -0.75 4.76 4.46 1sh6A1 ASN 103 HB2 -0.04 0.09 0.13 -0.04 2.88 3.02 1sh6A1 ASN 103 HB3 -0.04 -0.09 0.13 -0.04 2.79 2.75 1sh6A1 ASN 103 HD21 -0.06 -0.03 0.04 -0.04 7.03 6.95 1sh6A1 ASN 103 HD22 -0.07 0.14 0.08 -0.04 7.74 7.85 1sh6A1 PRO 104 HA -0.86 0.09 0.45 -0.51 4.44 3.62 1sh6A1 PRO 104 HB2 -0.26 -0.03 0.13 -0.04 2.28 2.08 1sh6A1 PRO 104 HB3 -0.86 0.01 0.11 -0.04 2.02 1.24 1sh6A1 PRO 104 HG2 -0.26 0.03 0.13 -0.04 2.03 1.90 1sh6A1 PRO 104 HG3 -0.73 0.11 0.14 -0.04 2.03 1.51 1sh6A1 PRO 104 HD2 -0.18 0.02 0.27 -0.04 3.68 3.74 1sh6A1 PRO 104 HD3 -0.25 0.43 0.36 -0.04 3.65 4.15 1sh6A1 LYS 105 H -0.11 0.19 -0.05 -0.55 8.42 7.90 1sh6A1 LYS 105 HA -0.02 0.06 0.15 -0.75 4.32 3.75 1sh6A1 LYS 105 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 1sh6A1 LYS 105 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 1sh6A1 LYS 105 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1sh6A1 LYS 105 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1sh6A1 LYS 105 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1sh6A1 LYS 105 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1sh6A1 LYS 105 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1sh6A1 LYS 105 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1sh6A1 LEU 106 H -0.03 0.08 -0.32 -0.55 8.37 7.56 1sh6A1 LEU 106 HA 0.04 0.09 0.49 -0.75 4.35 4.21 1sh6A1 LEU 106 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.60 1sh6A1 LEU 106 HB3 0.02 0.03 -0.09 -0.04 1.64 1.55 1sh6A1 LEU 106 HG -0.00 -0.08 -0.03 -0.04 1.64 1.49 1sh6A1 LEU 106 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1sh6A1 LEU 106 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1sh6A1 THR 107 H 0.01 0.57 -0.17 -0.55 8.28 8.15 1sh6A1 THR 107 HA 0.09 0.05 0.55 -0.75 4.39 4.33 1sh6A1 THR 107 HB 0.11 0.05 0.07 -0.04 4.32 4.51 1sh6A1 THR 107 HG23 0.23 0.00 -0.10 -0.04 1.22 1.31 1sh6A1 LEU 108 H 0.15 0.67 -0.03 -0.55 8.37 8.61 1sh6A1 LEU 108 HA 0.38 0.03 0.41 -0.75 4.35 4.42 1sh6A1 LEU 108 HB2 0.12 0.12 0.12 -0.04 1.64 1.96 1sh6A1 LEU 108 HB3 0.21 -0.07 -0.05 -0.04 1.64 1.69 1sh6A1 LEU 108 HG 0.29 0.14 0.06 -0.04 1.64 2.09 1sh6A1 LEU 108 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1sh6A1 LEU 108 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 1sh6A1 GLY 109 H 0.12 0.58 -0.12 -0.55 8.43 8.47 1sh6A1 GLY 109 HA2 0.22 -0.01 0.43 -0.51 4.01 4.14 1sh6A1 GLY 109 HA3 0.12 0.08 0.31 -0.51 4.01 4.01 1sh6A1 LEU 110 H 0.11 0.36 -0.46 -0.55 8.37 7.83 1sh6A1 LEU 110 HA 0.06 0.03 0.28 -0.75 4.35 3.97 1sh6A1 LEU 110 HB2 0.06 0.00 0.08 -0.04 1.64 1.74 1sh6A1 LEU 110 HB3 0.08 0.09 0.18 -0.04 1.64 1.95 1sh6A1 LEU 110 HG 0.06 0.02 -0.16 -0.04 1.64 1.51 1sh6A1 LEU 110 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1sh6A1 LEU 110 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1sh6A1 ILE 111 H 0.10 0.40 -0.16 -0.55 8.25 8.04 1sh6A1 ILE 111 HA -0.02 0.08 0.26 -0.75 4.18 3.75 1sh6A1 ILE 111 HB 0.00 0.04 0.12 -0.04 1.89 2.01 1sh6A1 ILE 111 HG12 0.12 0.19 0.06 -0.04 1.49 1.82 1sh6A1 ILE 111 HG13 0.14 -0.05 -0.05 -0.04 1.21 1.21 1sh6A1 ILE 111 HG23 -0.27 -0.00 -0.05 -0.04 0.93 0.57 1sh6A1 ILE 111 HD13 0.10 -0.00 -0.08 -0.04 0.88 0.85 1sh6A1 TRP 112 H 0.13 0.54 -0.17 -0.55 7.97 7.93 1sh6A1 TRP 112 HA -0.54 0.01 0.50 -0.75 4.62 3.83 1sh6A1 TRP 112 HB2 0.09 -0.05 0.07 -0.04 3.23 3.30 1sh6A1 TRP 112 HB3 0.00 0.11 0.10 -0.04 3.23 3.41 1sh6A1 TRP 112 HD1 -0.00 0.05 -0.08 -0.04 7.22 7.14 1sh6A1 TRP 112 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.11 1sh6A1 TRP 112 HE3 -0.14 0.02 0.01 -0.04 7.59 7.45 1sh6A1 TRP 112 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1sh6A1 TRP 112 HZ3 -0.09 0.09 -0.02 -0.04 7.13 7.07 1sh6A1 TRP 112 HH2 -0.11 0.03 -0.06 -0.04 7.19 7.00 1sh6A1 THR 113 H 0.05 0.53 -0.15 -0.55 8.28 8.16 1sh6A1 THR 113 HA -0.31 -0.01 0.55 -0.75 4.39 3.88 1sh6A1 THR 113 HB -0.01 0.10 0.13 -0.04 4.32 4.50 1sh6A1 THR 113 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.04 1sh6A1 ILE 114 H -0.09 0.45 -0.25 -0.55 8.25 7.82 1sh6A1 ILE 114 HA 0.12 0.08 0.50 -0.75 4.18 4.13 1sh6A1 ILE 114 HB 0.01 0.12 0.19 -0.04 1.89 2.16 1sh6A1 ILE 114 HG12 0.18 0.02 -0.02 -0.04 1.49 1.63 1sh6A1 ILE 114 HG13 0.06 0.01 -0.00 -0.04 1.21 1.23 1sh6A1 ILE 114 HG23 0.33 -0.00 -0.12 -0.04 0.93 1.09 1sh6A1 ILE 114 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 1sh6A1 ILE 115 H -0.45 0.56 -0.01 -0.55 8.25 7.80 1sh6A1 ILE 115 HA -0.58 0.08 0.35 -0.75 4.18 3.27 1sh6A1 ILE 115 HB -0.75 0.03 0.20 -0.04 1.89 1.34 1sh6A1 ILE 115 HG12 -2.84 0.03 -0.00 -0.04 1.49 -1.36 1sh6A1 ILE 115 HG13 -1.04 0.28 0.09 -0.04 1.21 0.50 1sh6A1 ILE 115 HG23 -0.63 -0.02 -0.10 -0.04 0.93 0.13 1sh6A1 ILE 115 HD13 -1.01 -0.04 -0.07 -0.04 0.88 -0.28 1sh6A1 LEU 116 H -0.78 0.66 -0.09 -0.55 8.37 7.61 1sh6A1 LEU 116 HA -0.53 -0.08 0.45 -0.75 4.35 3.43 1sh6A1 LEU 116 HB2 -0.66 0.13 0.20 -0.04 1.64 1.27 1sh6A1 LEU 116 HB3 -0.37 0.04 -0.04 -0.04 1.64 1.22 1sh6A1 LEU 116 HG -1.54 -0.03 0.03 -0.04 1.64 0.05 1sh6A1 LEU 116 HD13 -0.34 -0.01 -0.01 -0.04 0.93 0.52 1sh6A1 LEU 116 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 1sh6A1 HIS 117 H -0.14 0.43 -0.35 -0.55 8.41 7.80 1sh6A1 HIS 117 HA -0.25 -0.01 0.18 -0.75 4.63 3.80 1sh6A1 HIS 117 HB2 -0.23 0.01 0.12 -0.04 3.26 3.12 1sh6A1 HIS 117 HB3 -0.32 0.06 0.11 -0.04 3.20 3.01 1sh6A1 HIS 117 HD2 -2.25 0.01 -0.23 -0.04 6.97 4.46 1sh6A1 HIS 117 HE1 -0.22 0.13 0.01 -0.04 7.75 7.63 1sh6A1 PHE 118 H 0.14 0.48 -0.08 -0.55 8.34 8.33 1sh6A1 PHE 118 HA -0.03 0.15 0.59 -0.75 4.62 4.58 1sh6A1 PHE 118 HB2 0.16 0.02 0.05 -0.04 3.15 3.34 1sh6A1 PHE 118 HB3 0.09 0.03 -0.02 -0.04 3.06 3.12 1sh6A1 PHE 118 HD2 0.11 0.08 0.02 -0.04 7.28 7.44 1sh6A1 PHE 118 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.36 1sh6A1 PHE 118 HZ 0.28 -0.03 -0.07 -0.04 7.32 7.46 1sh6A1 GLN 119 H 0.01 0.43 -0.06 -0.55 8.47 8.31 1sh6A1 GLN 119 HA 0.09 0.32 1.11 -0.75 4.36 5.13 1sh6A1 GLN 119 HB2 0.31 0.06 -0.08 -0.04 2.15 2.40 1sh6A1 GLN 119 HB3 0.18 -0.03 0.10 -0.04 2.02 2.23 1sh6A1 GLN 119 HG2 -0.01 -0.12 -0.06 -0.04 2.40 2.17 1sh6A1 GLN 119 HG3 0.03 0.01 -0.24 -0.04 2.39 2.14 1sh6A1 GLN 119 HE21 0.15 0.02 -0.11 -0.04 6.97 6.99 1sh6A1 GLN 119 HE22 0.08 0.03 -0.19 -0.04 7.69 7.57 1sh6A1 ILE 120 H -0.19 0.36 0.20 -0.55 8.25 8.07 1sh6A1 ILE 120 HA -0.16 0.13 0.13 -0.75 4.18 3.52 1sh6A1 ILE 120 HB -0.32 -0.00 0.15 -0.04 1.89 1.68 1sh6A1 ILE 120 HG12 -0.18 0.03 -0.12 -0.04 1.49 1.17 1sh6A1 ILE 120 HG13 -0.22 0.03 -0.18 -0.04 1.21 0.80 1sh6A1 ILE 120 HG23 -0.17 -0.04 -0.12 -0.04 0.93 0.56 1sh6A1 ILE 120 HD13 -0.41 -0.05 -0.22 -0.04 0.88 0.17 1sh6A1 SER 121 H -0.18 0.41 -0.10 -0.55 8.46 8.05 1sh6A1 SER 121 HA -0.15 -0.10 0.13 -0.75 4.49 3.62 1sh6A1 SER 121 HB2 -0.17 -0.10 0.11 -0.04 3.95 3.76 1sh6A1 SER 121 HB3 -0.22 0.14 0.10 -0.04 3.93 3.91 1sh6A1 ASP 122 H -0.11 0.25 -0.41 -0.55 8.40 7.59 1sh6A1 ASP 122 HA -0.06 0.11 0.61 -0.75 4.63 4.53 1sh6A1 ASP 122 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.66 1sh6A1 ASP 122 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.67 1sh6A1 ILE 123 H -0.17 0.25 -0.13 -0.55 8.25 7.65 1sh6A1 ILE 123 HA -0.33 0.06 0.40 -0.75 4.18 3.55 1sh6A1 ILE 123 HB -0.26 0.02 0.15 -0.04 1.89 1.75 1sh6A1 ILE 123 HG12 -1.60 -0.01 -0.01 -0.04 1.49 -0.17 1sh6A1 ILE 123 HG13 -0.42 -0.02 -0.00 -0.04 1.21 0.73 1sh6A1 ILE 123 HG23 -0.49 -0.05 -0.22 -0.04 0.93 0.13 1sh6A1 ILE 123 HD13 -0.33 0.04 0.10 -0.04 0.88 0.65 1sh6A1 GLN 124 H 0.05 0.30 0.30 -0.55 8.47 8.57 1sh6A1 GLN 124 HA 0.01 0.08 0.61 -0.75 4.36 4.31 1sh6A1 GLN 124 HB2 0.02 0.07 0.02 -0.04 2.15 2.22 1sh6A1 GLN 124 HB3 0.06 0.00 0.15 -0.04 2.02 2.19 1sh6A1 GLN 124 HG2 0.06 -0.08 -0.28 -0.04 2.40 2.06 1sh6A1 GLN 124 HG3 0.04 -0.00 -0.08 -0.04 2.39 2.31 1sh6A1 GLN 124 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1sh6A1 GLN 124 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1sh6A1 VAL 125 H 0.06 0.17 0.00 -0.55 8.24 7.92 1sh6A1 VAL 125 HA 0.16 0.20 0.79 -0.75 4.13 4.54 1sh6A1 VAL 125 HB 0.27 0.05 0.10 -0.04 2.12 2.50 1sh6A1 VAL 125 HG13 0.23 0.04 -0.22 -0.04 0.97 0.97 1sh6A1 VAL 125 HG23 0.15 -0.00 -0.15 -0.04 0.95 0.91 1sh6A1 SER 126 H 0.12 0.19 0.09 -0.55 8.46 8.31 1sh6A1 SER 126 HA 0.06 -0.00 0.38 -0.75 4.49 4.17 1sh6A1 SER 126 HB2 0.06 0.03 0.01 -0.04 3.95 4.00 1sh6A1 SER 126 HB3 0.06 0.01 0.10 -0.04 3.93 4.05 1sh6A1 GLY 127 H 0.04 0.14 0.23 -0.55 8.43 8.29 1sh6A1 GLY 127 HA2 0.03 -0.01 0.32 -0.51 4.01 3.85 1sh6A1 GLY 127 HA3 0.04 0.08 0.31 -0.51 4.01 3.92 1sh6A1 GLN 128 H 0.05 0.29 -0.16 -0.55 8.47 8.10 1sh6A1 GLN 128 HA 0.05 0.01 0.48 -0.75 4.36 4.14 1sh6A1 GLN 128 HB2 0.04 -0.03 0.03 -0.04 2.15 2.15 1sh6A1 GLN 128 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 1sh6A1 GLN 128 HG2 0.04 -0.09 0.03 -0.04 2.40 2.34 1sh6A1 GLN 128 HG3 0.03 0.03 -0.36 -0.04 2.39 2.05 1sh6A1 GLN 128 HE21 0.02 0.05 0.03 -0.04 6.97 7.02 1sh6A1 GLN 128 HE22 0.02 -0.05 -0.06 -0.04 7.69 7.56 1sh6A1 SER 129 H 0.03 0.07 0.11 -0.55 8.46 8.12 1sh6A1 SER 129 HA 0.02 0.15 0.75 -0.75 4.49 4.66 1sh6A1 SER 129 HB2 0.02 0.09 0.06 -0.04 3.95 4.08 1sh6A1 SER 129 HB3 0.02 -0.03 0.05 -0.04 3.93 3.94 1sh6A1 GLU 130 H 0.01 0.13 0.12 -0.55 8.60 8.31 1sh6A1 GLU 130 HA 0.01 0.12 0.34 -0.75 4.29 4.00 1sh6A1 GLU 130 HB2 0.01 -0.11 0.10 -0.04 2.09 2.05 1sh6A1 GLU 130 HB3 0.01 0.05 -0.10 -0.04 1.99 1.90 1sh6A1 GLU 130 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1sh6A1 GLU 130 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1sh6A1 ASP 131 H 0.01 0.03 -0.14 -0.55 8.40 7.75 1sh6A1 ASP 131 HA 0.01 0.36 0.68 -0.75 4.63 4.92 1sh6A1 ASP 131 HB2 0.01 -0.05 0.17 -0.04 2.71 2.81 1sh6A1 ASP 131 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1sh6A1 MET 132 H 0.02 0.30 -0.43 -0.55 8.47 7.81 1sh6A1 MET 132 HA 0.03 0.04 0.49 -0.75 4.52 4.32 1sh6A1 MET 132 HB2 0.03 0.28 0.06 -0.04 2.15 2.47 1sh6A1 MET 132 HB3 0.04 0.01 -0.14 -0.04 2.03 1.89 1sh6A1 MET 132 HG2 0.04 -0.03 0.05 -0.04 2.63 2.64 1sh6A1 MET 132 HG3 0.03 -0.06 0.04 -0.04 2.56 2.53 1sh6A1 MET 132 HE3 0.04 0.09 -0.01 -0.04 2.10 2.18 1sh6A1 THR 133 H 0.04 0.04 0.03 -0.55 8.28 7.85 1sh6A1 THR 133 HA 0.01 0.24 0.55 -0.75 4.39 4.44 1sh6A1 THR 133 HB 0.04 -0.04 0.14 -0.04 4.32 4.42 1sh6A1 THR 133 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 1sh6A1 ALA 134 H -0.01 0.20 0.14 -0.55 8.40 8.19 1sh6A1 ALA 134 HA -0.03 0.24 0.56 -0.75 4.34 4.36 1sh6A1 ALA 134 HB3 -0.08 0.07 0.05 -0.04 1.41 1.41 1sh6A1 LYS 135 H 0.06 0.06 -0.15 -0.55 8.42 7.83 1sh6A1 LYS 135 HA 0.11 0.17 0.55 -0.75 4.32 4.40 1sh6A1 LYS 135 HB2 0.20 0.03 0.03 -0.04 1.87 2.09 1sh6A1 LYS 135 HB3 0.15 -0.01 0.05 -0.04 1.79 1.94 1sh6A1 LYS 135 HG2 0.19 -0.00 -0.08 -0.04 1.46 1.52 1sh6A1 LYS 135 HG3 0.16 -0.05 -0.24 -0.04 1.46 1.29 1sh6A1 LYS 135 HD2 0.37 -0.00 -0.53 -0.04 1.69 1.49 1sh6A1 LYS 135 HD3 0.61 -0.03 -0.12 -0.04 1.68 2.10 1sh6A1 LYS 135 HE2 0.09 0.06 -0.12 -0.04 2.99 2.98 1sh6A1 LYS 135 HE3 0.14 -0.07 -0.07 -0.04 2.99 2.95 1sh6A1 GLU 136 H 0.09 0.02 -0.30 -0.55 8.60 7.87 1sh6A1 GLU 136 HA 0.11 0.07 0.51 -0.75 4.29 4.23 1sh6A1 GLU 136 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 1sh6A1 GLU 136 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 1sh6A1 GLU 136 HG2 0.07 0.06 0.02 -0.04 2.34 2.44 1sh6A1 GLU 136 HG3 0.07 -0.11 0.08 -0.04 2.34 2.33 1sh6A1 LYS 137 H 0.06 0.53 -0.30 -0.55 8.42 8.16 1sh6A1 LYS 137 HA 0.08 0.01 0.28 -0.75 4.32 3.93 1sh6A1 LYS 137 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 1sh6A1 LYS 137 HB3 -0.00 -0.05 -0.14 -0.04 1.79 1.56 1sh6A1 LYS 137 HG2 0.03 -0.10 -0.04 -0.04 1.46 1.31 1sh6A1 LYS 137 HG3 0.02 0.03 -0.15 -0.04 1.46 1.32 1sh6A1 LYS 137 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.54 1sh6A1 LYS 137 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1sh6A1 LYS 137 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1sh6A1 LYS 137 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1sh6A1 LEU 138 H 0.13 0.25 -0.39 -0.55 8.37 7.81 1sh6A1 LEU 138 HA 0.07 0.14 0.60 -0.75 4.35 4.40 1sh6A1 LEU 138 HB2 -0.06 0.13 0.10 -0.04 1.64 1.78 1sh6A1 LEU 138 HB3 0.28 -0.01 0.09 -0.04 1.64 1.96 1sh6A1 LEU 138 HG 0.40 -0.06 -0.23 -0.04 1.64 1.70 1sh6A1 LEU 138 HD13 -0.22 0.03 -0.08 -0.04 0.93 0.62 1sh6A1 LEU 138 HD23 -0.36 -0.02 -0.06 -0.04 0.89 0.40 1sh6A1 LEU 139 H 0.33 0.44 -0.22 -0.55 8.37 8.37 1sh6A1 LEU 139 HA 0.20 0.01 0.27 -0.75 4.35 4.07 1sh6A1 LEU 139 HB2 -0.09 0.00 0.05 -0.04 1.64 1.56 1sh6A1 LEU 139 HB3 0.04 0.15 0.05 -0.04 1.64 1.84 1sh6A1 LEU 139 HG -0.08 0.03 -0.10 -0.04 1.64 1.45 1sh6A1 LEU 139 HD13 -0.59 -0.06 -0.36 -0.04 0.93 -0.12 1sh6A1 LEU 139 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 1sh6A1 LEU 140 H 0.19 0.21 -0.65 -0.55 8.37 7.58 1sh6A1 LEU 140 HA 0.09 0.03 0.27 -0.75 4.35 3.98 1sh6A1 LEU 140 HB2 0.10 0.09 0.06 -0.04 1.64 1.85 1sh6A1 LEU 140 HB3 0.15 0.09 0.00 -0.04 1.64 1.84 1sh6A1 LEU 140 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 1sh6A1 LEU 140 HD13 0.09 0.02 -0.16 -0.04 0.93 0.83 1sh6A1 LEU 140 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1sh6A1 TRP 141 H 0.36 0.38 -0.17 -0.55 7.97 8.00 1sh6A1 TRP 141 HA 0.12 0.03 0.55 -0.75 4.62 4.57 1sh6A1 TRP 141 HB2 0.14 0.00 0.12 -0.04 3.23 3.45 1sh6A1 TRP 141 HB3 0.15 0.11 0.14 -0.04 3.23 3.58 1sh6A1 TRP 141 HD1 0.25 -0.06 0.05 -0.04 7.22 7.41 1sh6A1 TRP 141 HE1 0.14 0.22 0.14 -0.04 10.20 10.66 1sh6A1 TRP 141 HE3 0.27 0.03 -0.17 -0.04 7.59 7.68 1sh6A1 TRP 141 HZ2 0.14 0.37 -0.00 -0.04 7.44 7.90 1sh6A1 TRP 141 HZ3 0.30 -0.10 -0.11 -0.04 7.13 7.18 1sh6A1 TRP 141 HH2 0.21 -0.04 -0.22 -0.04 7.19 7.10 1sh6A1 SER 142 H 0.46 0.40 -0.45 -0.55 8.46 8.33 1sh6A1 SER 142 HA -0.18 0.08 0.21 -0.75 4.49 3.85 1sh6A1 SER 142 HB2 0.30 0.05 0.08 -0.04 3.95 4.34 1sh6A1 SER 142 HB3 0.39 -0.07 -0.07 -0.04 3.93 4.14 1sh6A1 GLN 143 H 0.06 0.58 -0.04 -0.55 8.47 8.52 1sh6A1 GLN 143 HA -0.07 -0.08 0.37 -0.75 4.36 3.83 1sh6A1 GLN 143 HB2 0.02 0.12 0.19 -0.04 2.15 2.43 1sh6A1 GLN 143 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.87 1sh6A1 GLN 143 HG2 -0.05 -0.10 0.11 -0.04 2.40 2.32 1sh6A1 GLN 143 HG3 -0.01 0.08 0.15 -0.04 2.39 2.57 1sh6A1 GLN 143 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.81 1sh6A1 GLN 143 HE22 -0.04 0.26 0.12 -0.04 7.69 7.99 1sh6A1 ARG 144 H -0.03 0.67 -0.15 -0.55 8.46 8.40 1sh6A1 ARG 144 HA -0.04 -0.06 0.47 -0.75 4.34 3.96 1sh6A1 ARG 144 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1sh6A1 ARG 144 HB3 -0.06 0.17 0.18 -0.04 1.80 2.05 1sh6A1 ARG 144 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1sh6A1 ARG 144 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.54 1sh6A1 ARG 144 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1sh6A1 ARG 144 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1sh6A1 MET 145 H -0.37 0.64 -0.17 -0.55 8.47 8.01 1sh6A1 MET 145 HA -0.25 0.03 0.56 -0.75 4.52 4.11 1sh6A1 MET 145 HB2 -0.64 0.12 0.17 -0.04 2.15 1.75 1sh6A1 MET 145 HB3 -0.40 -0.07 -0.00 -0.04 2.03 1.52 1sh6A1 MET 145 HG2 -1.86 0.08 0.03 -0.04 2.63 0.84 1sh6A1 MET 145 HG3 -1.58 -0.08 -0.01 -0.04 2.56 0.85 1sh6A1 MET 145 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1sh6A1 VAL 146 H -0.13 0.38 -0.41 -0.55 8.24 7.53 1sh6A1 VAL 146 HA 0.10 0.18 0.89 -0.75 4.13 4.55 1sh6A1 VAL 146 HB -0.10 -0.13 0.12 -0.04 2.12 1.97 1sh6A1 VAL 146 HG13 -0.30 0.01 -0.26 -0.04 0.97 0.38 1sh6A1 VAL 146 HG23 -0.14 0.05 -0.14 -0.04 0.95 0.68 1sh6A1 GLU 147 H -0.00 0.38 -0.15 -0.55 8.60 8.28 1sh6A1 GLU 147 HA -0.01 0.02 0.25 -0.75 4.29 3.80 1sh6A1 GLU 147 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.01 1sh6A1 GLU 147 HB3 -0.02 0.02 0.14 -0.04 1.99 2.10 1sh6A1 GLU 147 HG2 -0.01 0.15 0.12 -0.04 2.34 2.57 1sh6A1 GLU 147 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.18 1sh6A1 GLY 148 H 0.04 0.08 -0.28 -0.55 8.43 7.73 1sh6A1 GLY 148 HA2 -0.04 0.07 0.45 -0.51 4.01 3.98 1sh6A1 GLY 148 HA3 -0.10 -0.02 0.22 -0.51 4.01 3.60 1sh6A1 TYR 149 H 0.26 0.19 -0.17 -0.55 8.29 8.02 1sh6A1 TYR 149 HA -0.06 -0.00 0.38 -0.75 4.56 4.12 1sh6A1 TYR 149 HB2 -0.05 0.14 0.08 -0.04 3.06 3.19 1sh6A1 TYR 149 HB3 -0.03 -0.10 0.01 -0.04 2.98 2.83 1sh6A1 TYR 149 HD2 -0.08 -0.09 0.03 -0.04 7.15 6.96 1sh6A1 TYR 149 HE2 -0.25 0.04 0.08 -0.04 6.85 6.67 1sh6A1 GLN 150 H 0.02 0.06 0.12 -0.55 8.47 8.13 1sh6A1 GLN 150 HA -0.02 0.12 0.13 -0.75 4.36 3.83 1sh6A1 GLN 150 HB2 -0.13 -0.04 0.21 -0.04 2.15 2.14 1sh6A1 GLN 150 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 1sh6A1 GLY 151 H 0.00 0.32 0.23 -0.55 8.43 8.44 1sh6A1 GLY 151 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1sh6A1 GLY 151 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 1sh6A1 LEU 152 H 0.04 0.26 -0.39 -0.55 8.37 7.74 1sh6A1 LEU 152 HA -0.05 0.07 0.86 -0.75 4.35 4.47 1sh6A1 LEU 152 HB2 -0.15 0.02 -0.13 -0.04 1.64 1.34 1sh6A1 LEU 152 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 1sh6A1 LEU 152 HG 0.10 -0.05 -0.28 -0.04 1.64 1.38 1sh6A1 LEU 152 HD13 0.02 0.05 -0.03 -0.04 0.93 0.92 1sh6A1 LEU 152 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.52 1sh6A1 ARG 153 H -0.09 0.13 0.05 -0.55 8.46 8.00 1sh6A1 ARG 153 HA -0.09 0.22 0.68 -0.75 4.34 4.39 1sh6A1 ARG 153 HB2 -0.07 0.05 0.03 -0.04 1.90 1.87 1sh6A1 ARG 153 HB3 -0.10 -0.16 -0.08 -0.04 1.80 1.41 1sh6A1 ARG 153 HG2 -0.06 -0.07 -0.17 -0.04 1.67 1.32 1sh6A1 ARG 153 HG3 -0.06 0.08 -0.03 -0.04 1.67 1.62 1sh6A1 ARG 153 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1sh6A1 ARG 153 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 1sh6A1 CYS 154 H -0.13 0.29 -0.03 -0.55 8.50 8.08 1sh6A1 CYS 154 HA -0.30 0.09 0.44 -0.75 4.58 4.04 1sh6A1 CYS 154 HB2 -0.32 0.09 -0.06 -0.04 2.97 2.64 1sh6A1 CYS 154 HB3 -0.12 0.04 0.09 -0.04 2.97 2.94 1sh6A1 ASP 155 H -0.12 0.10 -0.10 -0.55 8.40 7.73 1sh6A1 ASP 155 HA -0.06 0.23 0.77 -0.75 4.63 4.81 1sh6A1 ASP 155 HB2 -0.05 -0.08 0.04 -0.04 2.71 2.57 1sh6A1 ASP 155 HB3 -0.04 0.01 0.02 -0.04 2.70 2.66 1sh6A1 ASN 156 H -0.06 0.14 0.01 -0.55 8.53 8.08 1sh6A1 ASN 156 HA -0.10 0.25 0.60 -0.75 4.76 4.75 1sh6A1 ASN 156 HB2 0.06 -0.08 0.11 -0.04 2.88 2.93 1sh6A1 ASN 156 HB3 0.01 0.21 -0.25 -0.04 2.79 2.72 1sh6A1 ASN 156 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 1sh6A1 ASN 156 HD22 -0.00 0.16 -0.15 -0.04 7.74 7.70 1sh6A1 PHE 157 H 0.18 0.18 0.03 -0.55 8.34 8.17 1sh6A1 PHE 157 HA 0.28 0.26 0.71 -0.75 4.62 5.11 1sh6A1 PHE 157 HB2 0.06 -0.06 0.04 -0.04 3.15 3.15 1sh6A1 PHE 157 HB3 -0.05 0.04 0.16 -0.04 3.06 3.16 1sh6A1 PHE 157 HD2 -0.09 -0.02 -0.08 -0.04 7.28 7.05 1sh6A1 PHE 157 HE2 0.16 0.15 -0.08 -0.04 7.38 7.56 1sh6A1 PHE 157 HZ 0.18 -0.01 -0.42 -0.04 7.32 7.02 1sh6A1 THR 158 H 0.25 -0.10 -0.35 -0.55 8.28 7.53 1sh6A1 THR 158 HA 0.18 0.27 0.52 -0.75 4.39 4.61 1sh6A1 THR 158 HB 0.08 0.20 0.08 -0.04 4.32 4.64 1sh6A1 THR 158 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.12 1sh6A1 THR 159 H 0.10 0.12 0.13 -0.55 8.28 8.08 1sh6A1 THR 159 HA 0.07 0.19 0.22 -0.75 4.39 4.12 1sh6A1 THR 159 HB 0.01 0.08 0.13 -0.04 4.32 4.51 1sh6A1 THR 159 HG23 0.03 0.06 0.16 -0.04 1.22 1.44 1sh6A1 SER 160 H 0.07 -0.07 -0.25 -0.55 8.46 7.66 1sh6A1 SER 160 HA -0.15 0.12 0.26 -0.75 4.49 3.97 1sh6A1 SER 160 HB2 -0.13 0.12 -0.05 -0.04 3.95 3.85 1sh6A1 SER 160 HB3 -0.43 0.20 0.10 -0.04 3.93 3.76 1sh6A1 TRP 161 H 0.26 0.50 -0.44 -0.55 7.97 7.74 1sh6A1 TRP 161 HA -0.22 0.05 0.69 -0.75 4.62 4.39 1sh6A1 TRP 161 HB2 0.04 0.19 -0.10 -0.04 3.23 3.32 1sh6A1 TRP 161 HB3 -0.15 -0.03 -0.05 -0.04 3.23 2.96 1sh6A1 TRP 161 HD1 0.05 -0.20 -0.36 -0.04 7.22 6.67 1sh6A1 TRP 161 HE1 0.01 0.21 0.05 -0.04 10.20 10.43 1sh6A1 TRP 161 HE3 -2.07 -0.08 -0.08 -0.04 7.59 5.32 1sh6A1 TRP 161 HZ2 0.22 0.02 -0.12 -0.04 7.44 7.52 1sh6A1 TRP 161 HZ3 -0.30 0.04 -0.24 -0.04 7.13 6.59 1sh6A1 TRP 161 HH2 0.17 0.11 -0.13 -0.04 7.19 7.30 1sh6A1 ARG 162 H 0.10 0.42 -0.08 -0.55 8.46 8.34 1sh6A1 ARG 162 HA 0.14 0.21 0.29 -0.75 4.34 4.24 1sh6A1 ARG 162 HB2 0.05 0.32 0.30 -0.04 1.90 2.52 1sh6A1 ARG 162 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 1sh6A1 ARG 162 HG2 0.07 0.01 0.24 -0.04 1.67 1.94 1sh6A1 ARG 162 HG3 0.07 -0.01 0.13 -0.04 1.67 1.82 1sh6A1 ARG 162 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.06 1sh6A1 ARG 162 HD3 0.03 0.00 -0.11 -0.04 3.22 3.09 1sh6A1 ASP 163 H -0.03 0.15 -0.18 -0.55 8.40 7.79 1sh6A1 ASP 163 HA -0.01 0.07 0.62 -0.75 4.63 4.55 1sh6A1 ASP 163 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 1sh6A1 ASP 163 HB3 -0.06 0.02 0.07 -0.04 2.70 2.69 1sh6A1 GLY 164 H 0.07 0.40 -0.46 -0.55 8.43 7.88 1sh6A1 GLY 164 HA2 0.28 0.04 0.17 -0.51 4.01 3.99 1sh6A1 GLY 164 HA3 0.04 0.12 0.08 -0.51 4.01 3.74 1sh6A1 ARG 165 H -0.13 0.11 -0.52 -0.55 8.46 7.38 1sh6A1 ARG 165 HA -0.13 0.10 0.23 -0.75 4.34 3.78 1sh6A1 ARG 165 HB2 -0.24 -0.05 0.04 -0.04 1.90 1.60 1sh6A1 ARG 165 HB3 -0.24 0.05 -0.07 -0.04 1.80 1.50 1sh6A1 ARG 165 HG2 -0.51 0.04 -0.09 -0.04 1.67 1.08 1sh6A1 ARG 165 HG3 -0.26 0.06 -0.10 -0.04 1.67 1.33 1sh6A1 ARG 165 HD2 -0.29 -0.05 -0.03 -0.04 3.22 2.80 1sh6A1 ARG 165 HD3 -0.64 0.03 -0.05 -0.04 3.22 2.51 1sh6A1 LEU 166 H -0.33 0.13 -0.10 -0.55 8.37 7.52 1sh6A1 LEU 166 HA -0.37 0.12 0.34 -0.75 4.35 3.69 1sh6A1 LEU 166 HB2 -1.01 -0.08 0.06 -0.04 1.64 0.56 1sh6A1 LEU 166 HB3 -1.37 0.05 -0.09 -0.04 1.64 0.19 1sh6A1 LEU 166 HG -0.63 0.01 0.08 -0.04 1.64 1.06 1sh6A1 LEU 166 HD13 -1.53 -0.01 -0.06 -0.04 0.93 -0.70 1sh6A1 LEU 166 HD23 -0.43 0.01 -0.22 -0.04 0.89 0.21 1sh6A1 PHE 167 H 0.06 0.07 -0.44 -0.55 8.34 7.48 1sh6A1 PHE 167 HA 0.38 0.10 0.17 -0.75 4.62 4.52 1sh6A1 PHE 167 HB2 0.14 0.09 -0.02 -0.04 3.15 3.32 1sh6A1 PHE 167 HB3 0.30 0.02 -0.15 -0.04 3.06 3.19 1sh6A1 PHE 167 HD2 0.41 0.03 -0.07 -0.04 7.28 7.61 1sh6A1 PHE 167 HE2 0.33 0.02 -0.09 -0.04 7.38 7.59 1sh6A1 PHE 167 HZ 0.23 -0.04 -0.08 -0.04 7.32 7.39 1sh6A1 ASN 168 H 0.13 0.51 -0.13 -0.55 8.53 8.50 1sh6A1 ASN 168 HA 0.13 0.02 0.63 -0.75 4.76 4.79 1sh6A1 ASN 168 HB2 0.01 0.12 0.14 -0.04 2.88 3.12 1sh6A1 ASN 168 HB3 0.04 -0.07 -0.08 -0.04 2.79 2.64 1sh6A1 ASN 168 HD21 0.00 0.21 0.09 -0.04 7.03 7.29 1sh6A1 ASN 168 HD22 0.05 0.40 -0.01 -0.04 7.74 8.14 1sh6A1 ALA 169 H -0.12 0.68 -0.09 -0.55 8.40 8.32 1sh6A1 ALA 169 HA -0.40 -0.02 0.33 -0.75 4.34 3.50 1sh6A1 ALA 169 HB3 -0.78 -0.01 0.03 -0.04 1.41 0.61 1sh6A1 ILE 170 H -0.04 0.55 -0.28 -0.55 8.25 7.93 1sh6A1 ILE 170 HA -0.08 0.15 0.37 -0.75 4.18 3.86 1sh6A1 ILE 170 HB 0.25 -0.01 0.07 -0.04 1.89 2.17 1sh6A1 ILE 170 HG12 -0.19 0.05 -0.07 -0.04 1.49 1.24 1sh6A1 ILE 170 HG13 -0.10 0.01 -0.08 -0.04 1.21 0.99 1sh6A1 ILE 170 HG23 0.29 -0.01 -0.16 -0.04 0.93 1.00 1sh6A1 ILE 170 HD13 0.31 -0.06 -0.13 -0.04 0.88 0.96 1sh6A1 ILE 171 H 0.16 0.33 -0.31 -0.55 8.25 7.88 1sh6A1 ILE 171 HA 0.20 0.05 0.22 -0.75 4.18 3.90 1sh6A1 ILE 171 HB 0.17 0.05 0.17 -0.04 1.89 2.24 1sh6A1 ILE 171 HG12 0.22 -0.01 -0.05 -0.04 1.49 1.60 1sh6A1 ILE 171 HG13 0.27 0.06 0.00 -0.04 1.21 1.51 1sh6A1 ILE 171 HG23 0.16 -0.03 -0.19 -0.04 0.93 0.84 1sh6A1 ILE 171 HD13 0.21 -0.06 -0.01 -0.04 0.88 0.98 1sh6A1 HIS 172 H 0.20 0.69 -0.11 -0.55 8.41 8.64 1sh6A1 HIS 172 HA 0.09 -0.14 0.30 -0.75 4.63 4.13 1sh6A1 HIS 172 HB2 0.08 -0.09 0.03 -0.04 3.26 3.24 1sh6A1 HIS 172 HB3 0.05 0.13 0.14 -0.04 3.20 3.48 1sh6A1 HIS 172 HD2 0.10 0.41 0.17 -0.04 6.97 7.60 1sh6A1 HIS 172 HE1 0.05 -0.03 0.02 -0.04 7.75 7.74 1sh6A1 ARG 173 H -0.03 0.17 -0.20 -0.55 8.46 7.86 1sh6A1 ARG 173 HA -0.02 -0.06 -0.10 -0.75 4.34 3.41 1sh6A1 ARG 173 HB2 -0.07 0.25 0.09 -0.04 1.90 2.14 1sh6A1 ARG 173 HB3 -0.21 -0.06 0.13 -0.04 1.80 1.62 1sh6A1 ARG 173 HG2 0.06 -0.18 0.17 -0.04 1.67 1.68 1sh6A1 ARG 173 HG3 0.20 0.20 0.27 -0.04 1.67 2.31 1sh6A1 ARG 173 HD2 -0.04 0.07 0.15 -0.04 3.22 3.35 1sh6A1 ARG 173 HD3 -0.01 -0.11 0.10 -0.04 3.22 3.16 1sh6A1 HIS 174 H -0.10 0.19 0.28 -0.55 8.41 8.22 1sh6A1 HIS 174 HA -0.00 0.03 -0.03 -0.75 4.63 3.87 1sh6A1 HIS 174 HB2 0.03 -0.03 0.30 -0.04 3.26 3.52 1sh6A1 HIS 174 HB3 0.03 0.06 0.36 -0.04 3.20 3.61 1sh6A1 HIS 174 HD2 0.07 0.02 -0.03 -0.04 6.97 6.98 1sh6A1 HIS 174 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 1sh6A1 LYS 175 H 0.10 0.39 0.33 -0.55 8.42 8.69 1sh6A1 LYS 175 HA 0.05 0.16 0.16 -0.75 4.32 3.94 1sh6A1 LYS 175 HB2 0.12 0.07 0.11 -0.04 1.87 2.13 1sh6A1 LYS 175 HB3 0.07 -0.18 0.21 -0.04 1.79 1.85 1sh6A1 LYS 175 HG2 0.12 0.08 -0.23 -0.04 1.46 1.39 1sh6A1 LYS 175 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.46 1sh6A1 LYS 175 HD2 0.04 -0.09 0.08 -0.04 1.69 1.68 1sh6A1 LYS 175 HD3 0.05 -0.03 0.24 -0.04 1.68 1.90 1sh6A1 LYS 175 HE2 0.00 0.06 0.07 -0.04 2.99 3.08 1sh6A1 LYS 175 HE3 0.01 0.03 0.09 -0.04 2.99 3.08 1sh6A1 PRO 176 HA -0.74 0.09 0.51 -0.51 4.44 3.80 1sh6A1 PRO 176 HB2 -0.15 0.01 -0.03 -0.04 2.28 2.07 1sh6A1 PRO 176 HB3 -0.58 0.06 0.06 -0.04 2.02 1.52 1sh6A1 PRO 176 HG2 -0.11 0.07 -0.06 -0.04 2.03 1.89 1sh6A1 PRO 176 HG3 -0.29 0.12 -0.13 -0.04 2.03 1.69 1sh6A1 PRO 176 HD2 -0.03 0.19 -0.19 -0.04 3.68 3.61 1sh6A1 PRO 176 HD3 -0.07 0.01 -0.07 -0.04 3.65 3.48 1sh6A1 MET 177 H -0.02 0.11 -0.35 -0.55 8.47 7.66 1sh6A1 MET 177 HA 0.02 0.04 0.33 -0.75 4.52 4.16 1sh6A1 MET 177 HB2 0.02 0.02 -0.04 -0.04 2.15 2.11 1sh6A1 MET 177 HB3 0.02 -0.00 -0.02 -0.04 2.03 1.99 1sh6A1 MET 177 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.53 1sh6A1 MET 177 HG3 0.01 0.05 -0.01 -0.04 2.56 2.56 1sh6A1 MET 177 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1sh6A1 LEU 178 H 0.04 0.37 -0.29 -0.55 8.37 7.94 1sh6A1 LEU 178 HA 0.05 0.07 0.53 -0.75 4.35 4.25 1sh6A1 LEU 178 HB2 0.07 0.08 0.11 -0.04 1.64 1.86 1sh6A1 LEU 178 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 1sh6A1 LEU 178 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 1sh6A1 LEU 178 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.69 1sh6A1 LEU 178 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 1sh6A1 ILE 179 H 0.12 0.40 -0.07 -0.55 8.25 8.15 1sh6A1 ILE 179 HA 0.09 0.16 0.94 -0.75 4.18 4.62 1sh6A1 ILE 179 HB 0.10 -0.09 -0.02 -0.04 1.89 1.85 1sh6A1 ILE 179 HG12 0.21 0.03 -0.09 -0.04 1.49 1.60 1sh6A1 ILE 179 HG13 0.34 0.03 -0.09 -0.04 1.21 1.44 1sh6A1 ILE 179 HG23 0.11 0.04 -0.25 -0.04 0.93 0.79 1sh6A1 ILE 179 HD13 0.10 -0.01 -0.31 -0.04 0.88 0.62 1sh6A1 ASP 180 H 0.09 0.19 0.06 -0.55 8.40 8.20 1sh6A1 ASP 180 HA 0.11 0.19 0.64 -0.75 4.63 4.82 1sh6A1 ASP 180 HB2 0.06 0.16 -0.02 -0.04 2.71 2.88 1sh6A1 ASP 180 HB3 0.06 -0.00 0.19 -0.04 2.70 2.90 1sh6A1 MET 181 H 0.03 0.32 0.16 -0.55 8.47 8.44 1sh6A1 MET 181 HA 0.07 0.07 0.24 -0.75 4.52 4.15 1sh6A1 MET 181 HB2 -0.04 0.00 0.07 -0.04 2.15 2.14 1sh6A1 MET 181 HB3 0.07 0.01 0.04 -0.04 2.03 2.12 1sh6A1 MET 181 HG2 -0.32 0.07 0.00 -0.04 2.63 2.34 1sh6A1 MET 181 HG3 -0.18 0.08 0.02 -0.04 2.56 2.44 1sh6A1 MET 181 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 1sh6A1 ASN 182 H 0.03 0.08 -0.23 -0.55 8.53 7.87 1sh6A1 ASN 182 HA 0.01 0.15 0.63 -0.75 4.76 4.79 1sh6A1 ASN 182 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 1sh6A1 ASN 182 HB3 0.02 0.01 -0.01 -0.04 2.79 2.77 1sh6A1 ASN 182 HD21 -0.05 0.04 -0.00 -0.04 7.03 6.97 1sh6A1 ASN 182 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.63 1sh6A1 LYS 183 H 0.05 0.11 -0.09 -0.55 8.42 7.93 1sh6A1 LYS 183 HA 0.04 0.06 0.43 -0.75 4.32 4.10 1sh6A1 LYS 183 HB2 0.04 -0.00 0.13 -0.04 1.87 2.00 1sh6A1 LYS 183 HB3 0.04 0.05 -0.09 -0.04 1.79 1.75 1sh6A1 LYS 183 HG2 0.03 -0.00 0.03 -0.04 1.46 1.48 1sh6A1 LYS 183 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 1sh6A1 LYS 183 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1sh6A1 LYS 183 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1sh6A1 LYS 183 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1sh6A1 LYS 183 HE3 0.04 -0.02 0.04 -0.04 2.99 3.02 1sh6A1 VAL 184 H 0.09 0.23 -0.46 -0.55 8.24 7.55 1sh6A1 VAL 184 HA 0.02 -0.02 0.25 -0.75 4.13 3.62 1sh6A1 VAL 184 HB 0.14 0.09 0.18 -0.04 2.12 2.48 1sh6A1 VAL 184 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.76 1sh6A1 VAL 184 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 1sh6A1 TYR 185 H 0.34 0.42 -0.14 -0.55 8.29 8.36 1sh6A1 TYR 185 HA -0.02 0.03 0.34 -0.75 4.56 4.16 1sh6A1 TYR 185 HB2 -0.01 0.08 0.17 -0.04 3.06 3.25 1sh6A1 TYR 185 HB3 -0.01 -0.04 0.13 -0.04 2.98 3.01 1sh6A1 TYR 185 HD2 -0.02 0.11 0.07 -0.04 7.15 7.27 1sh6A1 TYR 185 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 1sh6A1 ARG 186 H 0.09 0.29 -0.52 -0.55 8.46 7.77 1sh6A1 ARG 186 HA 0.04 0.06 0.73 -0.75 4.34 4.42 1sh6A1 ARG 186 HB2 0.04 0.02 0.11 -0.04 1.90 2.04 1sh6A1 ARG 186 HB3 0.03 -0.09 0.00 -0.04 1.80 1.69 1sh6A1 ARG 186 HG2 0.03 -0.01 0.05 -0.04 1.67 1.70 1sh6A1 ARG 186 HG3 0.04 0.02 -0.06 -0.04 1.67 1.63 1sh6A1 ARG 186 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1sh6A1 ARG 186 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1sh6A1 GLN 187 H 0.01 0.50 -0.08 -0.55 8.47 8.35 1sh6A1 GLN 187 HA 0.00 0.04 0.56 -0.75 4.36 4.21 1sh6A1 GLN 187 HB2 -0.01 0.15 0.09 -0.04 2.15 2.35 1sh6A1 GLN 187 HB3 -0.01 -0.16 0.03 -0.04 2.02 1.84 1sh6A1 GLN 187 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.26 1sh6A1 GLN 187 HG3 0.02 0.19 -0.11 -0.04 2.39 2.45 1sh6A1 GLN 187 HE21 0.01 0.00 -0.17 -0.04 6.97 6.77 1sh6A1 GLN 187 HE22 0.00 0.06 -0.17 -0.04 7.69 7.54 1sh6A1 THR 188 H -0.01 0.02 0.16 -0.55 8.28 7.90 1sh6A1 THR 188 HA -0.02 0.20 0.63 -0.75 4.39 4.45 1sh6A1 THR 188 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 1sh6A1 THR 188 HG23 -0.00 0.05 0.07 -0.04 1.22 1.29 1sh6A1 ASN 189 H -0.02 0.17 0.17 -0.55 8.53 8.30 1sh6A1 ASN 189 HA -0.03 0.29 0.35 -0.75 4.76 4.62 1sh6A1 ASN 189 HB2 -0.00 -0.07 0.18 -0.04 2.88 2.95 1sh6A1 ASN 189 HB3 0.01 0.22 0.14 -0.04 2.79 3.11 1sh6A1 ASN 189 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1sh6A1 ASN 189 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1sh6A1 LEU 190 H -0.01 0.06 -0.19 -0.55 8.37 7.69 1sh6A1 LEU 190 HA -0.02 0.08 0.15 -0.75 4.35 3.81 1sh6A1 LEU 190 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1sh6A1 LEU 190 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1sh6A1 LEU 190 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1sh6A1 LEU 190 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 1sh6A1 LEU 190 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1sh6A1 GLU 191 H -0.02 0.09 -0.20 -0.55 8.60 7.93 1sh6A1 GLU 191 HA -0.02 0.05 0.43 -0.75 4.29 4.00 1sh6A1 GLU 191 HB2 -0.02 0.14 0.07 -0.04 2.09 2.24 1sh6A1 GLU 191 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.99 1sh6A1 GLU 191 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1sh6A1 GLU 191 HG3 -0.01 -0.12 0.08 -0.04 2.34 2.25 1sh6A1 ASN 192 H -0.04 0.49 -0.23 -0.55 8.53 8.21 1sh6A1 ASN 192 HA -0.03 0.02 0.40 -0.75 4.76 4.39 1sh6A1 ASN 192 HB2 -0.04 0.20 0.06 -0.04 2.88 3.06 1sh6A1 ASN 192 HB3 -0.03 -0.11 -0.07 -0.04 2.79 2.53 1sh6A1 ASN 192 HD21 -0.09 0.40 0.07 -0.04 7.03 7.36 1sh6A1 ASN 192 HD22 -0.09 0.18 0.00 -0.04 7.74 7.79 1sh6A1 LEU 193 H -0.10 0.53 -0.15 -0.55 8.37 8.10 1sh6A1 LEU 193 HA -0.49 0.01 0.44 -0.75 4.35 3.56 1sh6A1 LEU 193 HB2 -0.16 0.02 0.14 -0.04 1.64 1.59 1sh6A1 LEU 193 HB3 -0.58 -0.07 -0.02 -0.04 1.64 0.93 1sh6A1 LEU 193 HG -0.02 0.03 -0.09 -0.04 1.64 1.51 1sh6A1 LEU 193 HD13 0.04 0.05 -0.09 -0.04 0.93 0.88 1sh6A1 LEU 193 HD23 0.21 0.01 -0.06 -0.04 0.89 1.00 1sh6A1 ASP 194 H -0.14 0.56 -0.08 -0.55 8.40 8.20 1sh6A1 ASP 194 HA -0.04 -0.00 0.35 -0.75 4.63 4.18 1sh6A1 ASP 194 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 1sh6A1 ASP 194 HB3 -0.04 0.07 0.21 -0.04 2.70 2.91 1sh6A1 GLN 195 H -0.06 0.56 -0.09 -0.55 8.47 8.34 1sh6A1 GLN 195 HA 0.01 -0.00 0.41 -0.75 4.36 4.03 1sh6A1 GLN 195 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1sh6A1 GLN 195 HB3 -0.02 0.15 0.15 -0.04 2.02 2.25 1sh6A1 GLN 195 HG2 0.03 0.03 -0.36 -0.04 2.40 2.06 1sh6A1 GLN 195 HG3 0.04 -0.01 -0.15 -0.04 2.39 2.23 1sh6A1 GLN 195 HE21 0.03 -0.06 -0.04 -0.04 6.97 6.86 1sh6A1 GLN 195 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1sh6A1 ALA 196 H -0.09 0.60 -0.11 -0.55 8.40 8.26 1sh6A1 ALA 196 HA 0.09 0.02 0.47 -0.75 4.34 4.16 1sh6A1 ALA 196 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1sh6A1 PHE 197 H -0.26 0.75 -0.18 -0.55 8.34 8.10 1sh6A1 PHE 197 HA 0.04 -0.00 0.14 -0.75 4.62 4.05 1sh6A1 PHE 197 HB2 -0.08 0.09 0.11 -0.04 3.15 3.24 1sh6A1 PHE 197 HB3 -0.11 -0.06 0.04 -0.04 3.06 2.89 1sh6A1 PHE 197 HD2 -0.23 -0.03 -0.14 -0.04 7.28 6.85 1sh6A1 PHE 197 HE2 -0.89 -0.10 -0.35 -0.04 7.38 6.00 1sh6A1 PHE 197 HZ -0.31 -0.05 -0.18 -0.04 7.32 6.74 1sh6A1 SER 198 H 0.10 0.56 -0.14 -0.55 8.46 8.43 1sh6A1 SER 198 HA 0.09 0.02 0.46 -0.75 4.49 4.31 1sh6A1 SER 198 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 1sh6A1 SER 198 HB3 0.05 -0.07 0.10 -0.04 3.93 3.97 1sh6A1 VAL 199 H 0.09 0.72 0.01 -0.55 8.24 8.51 1sh6A1 VAL 199 HA 0.07 -0.01 0.47 -0.75 4.13 3.91 1sh6A1 VAL 199 HB 0.11 0.11 0.15 -0.04 2.12 2.44 1sh6A1 VAL 199 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 1sh6A1 VAL 199 HG23 0.07 -0.00 0.01 -0.04 0.95 0.99 1sh6A1 ALA 200 H 0.16 0.58 -0.18 -0.55 8.40 8.41 1sh6A1 ALA 200 HA 0.12 0.02 0.27 -0.75 4.34 4.00 1sh6A1 ALA 200 HB3 0.21 0.01 0.01 -0.04 1.41 1.60 1sh6A1 GLU 201 H 0.11 0.36 -0.34 -0.55 8.60 8.19 1sh6A1 GLU 201 HA 0.06 0.11 0.38 -0.75 4.29 4.09 1sh6A1 GLU 201 HB2 0.08 0.13 0.21 -0.04 2.09 2.46 1sh6A1 GLU 201 HB3 0.05 -0.04 0.15 -0.04 1.99 2.12 1sh6A1 GLU 201 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 1sh6A1 GLU 201 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 1sh6A1 ARG 202 H 0.06 0.56 0.06 -0.55 8.46 8.58 1sh6A1 ARG 202 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1sh6A1 ARG 202 HB2 0.04 -0.05 0.14 -0.04 1.90 1.98 1sh6A1 ARG 202 HB3 0.03 -0.06 0.05 -0.04 1.80 1.78 1sh6A1 ASP 203 H 0.05 0.49 -0.12 -0.55 8.40 8.27 1sh6A1 ASP 203 HA 0.03 0.14 0.74 -0.75 4.63 4.79 1sh6A1 ASP 203 HB2 0.06 0.13 0.07 -0.04 2.71 2.93 1sh6A1 ASP 203 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 1sh6A1 LEU 204 H 0.05 0.23 -0.02 -0.55 8.37 8.08 1sh6A1 LEU 204 HA -0.00 0.17 0.87 -0.75 4.35 4.64 1sh6A1 LEU 204 HB2 0.07 0.09 0.12 -0.04 1.64 1.88 1sh6A1 LEU 204 HB3 0.03 0.03 0.15 -0.04 1.64 1.81 1sh6A1 LEU 204 HG 0.10 -0.07 -0.14 -0.04 1.64 1.49 1sh6A1 LEU 204 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.99 1sh6A1 LEU 204 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 1sh6A1 GLY 205 H 0.03 0.25 -0.04 -0.55 8.43 8.11 1sh6A1 GLY 205 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1sh6A1 GLY 205 HA3 0.00 0.06 0.54 -0.51 4.01 4.11 1sh6A1 VAL 206 H 0.04 0.45 -0.10 -0.55 8.24 8.09 1sh6A1 VAL 206 HA 0.01 0.15 0.65 -0.75 4.13 4.18 1sh6A1 VAL 206 HB 0.06 -0.14 -0.16 -0.04 2.12 1.84 1sh6A1 VAL 206 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.59 1sh6A1 VAL 206 HG23 0.02 0.04 -0.21 -0.04 0.95 0.75 1sh6A1 THR 207 H 0.01 0.23 0.09 -0.55 8.28 8.06 1sh6A1 THR 207 HA 0.03 0.00 0.59 -0.75 4.39 4.26 1sh6A1 THR 207 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 1sh6A1 THR 207 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 1sh6A1 ARG 208 H 0.02 0.14 0.11 -0.55 8.46 8.19 1sh6A1 ARG 208 HA -0.07 0.06 0.40 -0.75 4.34 3.97 1sh6A1 ARG 208 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 1sh6A1 ARG 208 HB3 -0.08 -0.02 0.07 -0.04 1.80 1.73 1sh6A1 ARG 208 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 1sh6A1 ARG 208 HG3 0.05 0.18 0.02 -0.04 1.67 1.88 1sh6A1 ARG 208 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 1sh6A1 ARG 208 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.14 1sh6A1 LEU 209 H -0.01 0.29 0.18 -0.55 8.37 8.28 1sh6A1 LEU 209 HA -0.01 0.08 0.19 -0.75 4.35 3.86 1sh6A1 LEU 209 HB2 0.13 -0.04 -0.00 -0.04 1.64 1.69 1sh6A1 LEU 209 HB3 0.10 -0.07 -0.01 -0.04 1.64 1.62 1sh6A1 LEU 209 HG 0.20 0.26 -0.06 -0.04 1.64 2.00 1sh6A1 LEU 209 HD13 0.31 -0.01 -0.13 -0.04 0.93 1.05 1sh6A1 LEU 209 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.72 1sh6A1 LEU 210 H -0.73 0.13 -0.10 -0.55 8.37 7.13 1sh6A1 LEU 210 HA -0.20 0.08 0.75 -0.75 4.35 4.23 1sh6A1 LEU 210 HB2 -1.21 0.02 -0.11 -0.04 1.64 0.30 1sh6A1 LEU 210 HB3 -0.23 0.01 -0.16 -0.04 1.64 1.21 1sh6A1 LEU 210 HG -0.36 -0.05 -0.25 -0.04 1.64 0.94 1sh6A1 LEU 210 HD13 -0.29 0.02 -0.13 -0.04 0.93 0.48 1sh6A1 LEU 210 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1sh6A1 ASP 211 H -0.07 0.09 0.09 -0.55 8.40 7.96 1sh6A1 ASP 211 HA 0.04 0.26 0.67 -0.75 4.63 4.85 1sh6A1 ASP 211 HB2 0.00 -0.12 0.11 -0.04 2.71 2.66 1sh6A1 ASP 211 HB3 0.03 -0.05 0.04 -0.04 2.70 2.67 1sh6A1 PRO 212 HA 0.14 0.10 0.29 -0.51 4.44 4.46 1sh6A1 PRO 212 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1sh6A1 PRO 212 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1sh6A1 PRO 212 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 1sh6A1 PRO 212 HG3 0.05 0.09 -0.01 -0.04 2.03 2.12 1sh6A1 PRO 212 HD2 0.08 0.09 0.19 -0.04 3.68 4.00 1sh6A1 PRO 212 HD3 0.24 0.30 0.14 -0.04 3.65 4.30 1sh6A1 GLU 213 H 0.05 0.11 -0.31 -0.55 8.60 7.91 1sh6A1 GLU 213 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1sh6A1 GLU 213 HB2 0.01 0.04 -0.19 -0.04 2.09 1.91 1sh6A1 GLU 213 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1sh6A1 GLU 213 HG2 0.02 -0.10 -0.05 -0.04 2.34 2.17 1sh6A1 GLU 213 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1sh6A1 ASP 214 H 0.04 0.16 -0.22 -0.55 8.40 7.83 1sh6A1 ASP 214 HA 0.01 0.01 0.38 -0.75 4.63 4.28 1sh6A1 ASP 214 HB2 0.02 0.16 0.01 -0.04 2.71 2.86 1sh6A1 ASP 214 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1sh6A1 VAL 215 H 0.09 0.32 -0.50 -0.55 8.24 7.61 1sh6A1 VAL 215 HA 0.13 0.01 0.55 -0.75 4.13 4.07 1sh6A1 VAL 215 HB 0.20 0.09 0.00 -0.04 2.12 2.38 1sh6A1 VAL 215 HG13 0.37 0.01 -0.13 -0.04 0.97 1.17 1sh6A1 VAL 215 HG23 0.26 0.01 -0.21 -0.04 0.95 0.97 1sh6A1 ASP 216 H 0.07 0.38 0.02 -0.55 8.40 8.32 1sh6A1 ASP 216 HA 0.06 0.14 0.72 -0.75 4.63 4.79 1sh6A1 ASP 216 HB2 0.04 0.05 0.06 -0.04 2.71 2.82 1sh6A1 ASP 216 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1sh6A1 VAL 217 H 0.05 0.59 -0.02 -0.55 8.24 8.31 1sh6A1 VAL 217 HA 0.02 0.14 0.55 -0.75 4.13 4.09 1sh6A1 VAL 217 HB 0.02 -0.06 0.01 -0.04 2.12 2.04 1sh6A1 VAL 217 HG13 0.02 0.01 -0.37 -0.04 0.97 0.59 1sh6A1 VAL 217 HG23 0.03 -0.05 -0.41 -0.04 0.95 0.48 1sh6A1 PRO 218 HA 0.02 0.09 0.45 -0.51 4.44 4.48 1sh6A1 PRO 218 HB2 0.01 -0.04 0.08 -0.04 2.28 2.29 1sh6A1 PRO 218 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1sh6A1 PRO 218 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1sh6A1 PRO 218 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1sh6A1 PRO 218 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1sh6A1 PRO 218 HD3 0.01 0.18 0.11 -0.04 3.65 3.91 1sh6A1 GLN 219 H 0.02 0.08 -0.24 -0.55 8.47 7.78 1sh6A1 GLN 219 HA 0.04 0.18 0.75 -0.75 4.36 4.57 1sh6A1 GLN 219 HB2 0.01 -0.05 0.00 -0.04 2.15 2.07 1sh6A1 GLN 219 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 1sh6A1 GLN 219 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.31 1sh6A1 GLN 219 HG3 0.03 0.03 0.07 -0.04 2.39 2.48 1sh6A1 GLN 219 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1sh6A1 GLN 219 HE22 0.02 -0.05 0.03 -0.04 7.69 7.66 1sh6A1 PRO 220 HA 0.05 0.13 0.33 -0.51 4.44 4.44 1sh6A1 PRO 220 HB2 0.13 -0.09 -0.00 -0.04 2.28 2.27 1sh6A1 PRO 220 HB3 0.13 0.08 0.06 -0.04 2.02 2.25 1sh6A1 PRO 220 HG2 0.15 0.07 -0.16 -0.04 2.03 2.06 1sh6A1 PRO 220 HG3 0.11 0.38 0.10 -0.04 2.03 2.58 1sh6A1 PRO 220 HD2 0.08 -0.10 -0.10 -0.04 3.68 3.52 1sh6A1 PRO 220 HD3 0.06 0.39 -0.36 -0.04 3.65 3.70 1sh6A1 ASP 221 H -0.01 0.17 0.21 -0.55 8.40 8.22 1sh6A1 ASP 221 HA -0.05 -0.00 0.65 -0.75 4.63 4.47 1sh6A1 ASP 221 HB2 -0.07 0.04 0.27 -0.04 2.71 2.91 1sh6A1 ASP 221 HB3 -0.07 0.02 0.18 -0.04 2.70 2.79 1sh6A1 GLU 222 H -0.06 0.13 0.18 -0.55 8.60 8.30 1sh6A1 GLU 222 HA 0.02 0.40 0.21 -0.75 4.29 4.17 1sh6A1 GLU 222 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1sh6A1 GLU 222 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.94 1sh6A1 GLU 222 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 1sh6A1 GLU 222 HG3 0.15 -0.06 -0.13 -0.04 2.34 2.26 1sh6A1 LYS 223 H -0.25 0.04 -0.08 -0.55 8.42 7.58 1sh6A1 LYS 223 HA -0.35 0.12 0.29 -0.75 4.32 3.62 1sh6A1 LYS 223 HB2 -0.44 -0.05 0.05 -0.04 1.87 1.39 1sh6A1 LYS 223 HB3 -0.79 0.08 0.02 -0.04 1.79 1.07 1sh6A1 LYS 223 HG2 -1.48 0.07 -0.01 -0.04 1.46 -0.01 1sh6A1 LYS 223 HG3 -0.58 -0.09 0.04 -0.04 1.46 0.79 1sh6A1 LYS 223 HD2 -0.57 -0.04 -0.02 -0.04 1.69 1.01 1sh6A1 LYS 223 HD3 -1.71 0.06 -0.02 -0.04 1.68 -0.04 1sh6A1 LYS 223 HE2 -0.45 0.01 -0.03 -0.04 2.99 2.47 1sh6A1 LYS 223 HE3 -1.16 0.06 -0.03 -0.04 2.99 1.82 1sh6A1 SER 224 H -0.14 0.08 -0.32 -0.55 8.46 7.52 1sh6A1 SER 224 HA 0.03 0.08 0.24 -0.75 4.49 4.08 1sh6A1 SER 224 HB2 -0.06 0.11 -0.01 -0.04 3.95 3.95 1sh6A1 SER 224 HB3 -0.05 0.06 -0.02 -0.04 3.93 3.88 1sh6A1 ILE 225 H -0.05 0.41 -0.24 -0.55 8.25 7.82 1sh6A1 ILE 225 HA 0.03 0.01 0.40 -0.75 4.18 3.86 1sh6A1 ILE 225 HB -0.09 0.18 0.14 -0.04 1.89 2.09 1sh6A1 ILE 225 HG12 0.03 0.09 -0.05 -0.04 1.49 1.52 1sh6A1 ILE 225 HG13 0.07 0.04 -0.13 -0.04 1.21 1.15 1sh6A1 ILE 225 HG23 -0.60 -0.04 -0.18 -0.04 0.93 0.07 1sh6A1 ILE 225 HD13 0.21 -0.02 -0.10 -0.04 0.88 0.93 1sh6A1 ILE 226 H -0.16 0.62 -0.06 -0.55 8.25 8.11 1sh6A1 ILE 226 HA -0.54 0.02 0.50 -0.75 4.18 3.41 1sh6A1 ILE 226 HB 0.09 0.03 0.04 -0.04 1.89 2.02 1sh6A1 ILE 226 HG12 -0.14 0.24 -0.05 -0.04 1.49 1.51 1sh6A1 ILE 226 HG13 -0.12 -0.09 -0.05 -0.04 1.21 0.92 1sh6A1 ILE 226 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1sh6A1 ILE 226 HD13 -0.95 -0.03 -0.00 -0.04 0.88 -0.15 1sh6A1 THR 227 H 0.06 0.50 -0.22 -0.55 8.28 8.08 1sh6A1 THR 227 HA -0.03 0.04 0.42 -0.75 4.39 4.06 1sh6A1 THR 227 HB 0.11 0.07 0.08 -0.04 4.32 4.54 1sh6A1 THR 227 HG23 -0.17 -0.00 -0.10 -0.04 1.22 0.91 1sh6A1 TYR 228 H 0.12 0.48 -0.14 -0.55 8.29 8.20 1sh6A1 TYR 228 HA 0.00 0.09 0.40 -0.75 4.56 4.29 1sh6A1 TYR 228 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 1sh6A1 TYR 228 HB3 -0.03 0.06 0.11 -0.04 2.98 3.08 1sh6A1 TYR 228 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 1sh6A1 TYR 228 HE2 -0.17 0.13 -0.10 -0.04 6.85 6.67 1sh6A1 VAL 229 H -0.04 0.64 -0.08 -0.55 8.24 8.22 1sh6A1 VAL 229 HA 0.00 0.04 0.36 -0.75 4.13 3.78 1sh6A1 VAL 229 HB 0.14 -0.00 0.05 -0.04 2.12 2.27 1sh6A1 VAL 229 HG13 -0.74 -0.03 -0.06 -0.04 0.97 0.10 1sh6A1 VAL 229 HG23 0.17 -0.00 -0.09 -0.04 0.95 0.98 1sh6A1 SER 230 H -0.11 0.51 -0.28 -0.55 8.46 8.03 1sh6A1 SER 230 HA -0.15 -0.01 0.30 -0.75 4.49 3.87 1sh6A1 SER 230 HB2 -0.13 0.01 0.08 -0.04 3.95 3.87 1sh6A1 SER 230 HB3 -0.05 0.14 0.04 -0.04 3.93 4.02 1sh6A1 SER 231 H -0.07 0.34 -0.34 -0.55 8.46 7.84 1sh6A1 SER 231 HA 0.00 0.06 0.48 -0.75 4.49 4.28 1sh6A1 SER 231 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1sh6A1 SER 231 HB3 0.01 0.08 0.16 -0.04 3.93 4.13 1sh6A1 LEU 232 H -0.18 0.36 -0.09 -0.55 8.37 7.92 1sh6A1 LEU 232 HA 0.04 0.06 0.57 -0.75 4.35 4.26 1sh6A1 LEU 232 HB2 0.25 0.11 0.11 -0.04 1.64 2.07 1sh6A1 LEU 232 HB3 0.38 0.03 -0.10 -0.04 1.64 1.90 1sh6A1 LEU 232 HG -0.34 0.09 -0.05 -0.04 1.64 1.30 1sh6A1 LEU 232 HD13 0.52 -0.03 -0.10 -0.04 0.93 1.28 1sh6A1 LEU 232 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 1sh6A1 TYR 233 H -0.13 0.49 -0.06 -0.55 8.29 8.05 1sh6A1 TYR 233 HA -0.94 0.07 0.22 -0.75 4.56 3.16 1sh6A1 TYR 233 HB2 -1.36 -0.09 0.03 -0.04 3.06 1.61 1sh6A1 TYR 233 HB3 -0.48 0.24 0.11 -0.04 2.98 2.80 1sh6A1 TYR 233 HD2 -1.49 0.07 -0.12 -0.04 7.15 5.57 1sh6A1 TYR 233 HE2 -0.21 0.01 -0.08 -0.04 6.85 6.53 1sh6A1 ASP 234 H -0.03 0.36 -0.39 -0.55 8.40 7.79 1sh6A1 ASP 234 HA -0.17 -0.02 0.37 -0.75 4.63 4.05 1sh6A1 ASP 234 HB2 -0.00 0.15 0.13 -0.04 2.71 2.95 1sh6A1 ASP 234 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 1sh6A1 ALA 235 H -0.03 0.34 -0.30 -0.55 8.40 7.85 1sh6A1 ALA 235 HA -0.03 0.04 0.63 -0.75 4.34 4.22 1sh6A1 ALA 235 HB3 0.02 -0.01 0.10 -0.04 1.41 1.49 1sh6A1 MET 236 H -0.00 0.35 -0.37 -0.55 8.47 7.90 1sh6A1 MET 236 HA 0.15 0.02 0.59 -0.75 4.52 4.53 1sh6A1 MET 236 HB2 0.65 -0.04 0.08 -0.04 2.15 2.80 1sh6A1 MET 236 HB3 0.32 0.06 -0.22 -0.04 2.03 2.15 1sh6A1 MET 236 HG2 0.40 0.17 -0.15 -0.04 2.63 3.01 1sh6A1 MET 236 HG3 0.51 -0.03 0.01 -0.04 2.56 3.01 1sh6A1 MET 236 HE3 0.30 -0.01 -0.28 -0.04 2.10 2.07 1sh6A1 PRO 237 HA 0.16 0.08 0.45 -0.51 4.44 4.62 1sh6A1 PRO 237 HB2 -0.15 -0.05 0.09 -0.04 2.28 2.13 1sh6A1 PRO 237 HB3 -1.18 0.10 0.07 -0.04 2.02 0.98 1sh6A1 PRO 237 HG2 -0.05 -0.06 0.05 -0.04 2.03 1.94 1sh6A1 PRO 237 HG3 -0.23 0.04 0.05 -0.04 2.03 1.85 1sh6A1 PRO 237 HD2 -0.03 0.09 -0.01 -0.04 3.68 3.68 1sh6A1 PRO 237 HD3 -0.25 0.36 -0.10 -0.04 3.65 3.62