============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 7.439 19.205 25.634 -99.200 -91.000 PHE 15 1.000 20.053 15.813 27.900 -99.200 -91.000 TRP 23 1.040 19.548 21.138 27.580 -99.200 -91.000 TRP6 23 1.020 20.412 22.508 25.867 -99.200 -91.000 TRP 25 1.040 10.203 22.034 21.795 -99.200 -91.000 TRP6 25 1.020 11.852 21.365 20.241 -99.200 -91.000 TRP 48 1.040 13.506 17.497 17.967 -99.200 -91.000 TRP6 48 1.020 15.632 17.920 18.937 -99.200 -91.000 PHE 50 1.000 12.984 17.897 12.727 -99.200 -91.000 TYR 52 0.840 14.302 20.553 8.728 -99.200 -91.000 TRP 61 1.040 18.119 30.158 11.329 -99.200 -91.000 TRP6 61 1.020 19.126 31.516 12.958 -99.200 -91.000 PHE 69 1.000 21.385 24.484 30.070 -99.200 -91.000 TRP 70 1.040 16.154 30.726 29.066 -99.200 -91.000 TRP6 70 1.020 15.843 33.034 29.468 -99.200 -91.000 TYR 81 0.840 36.889 23.734 19.992 -99.200 -91.000 PHE 84 1.000 24.945 19.591 19.845 -99.200 -91.000 PHE 86 1.000 21.563 16.397 15.661 -99.200 -91.000 TYR 87 0.840 24.148 9.721 19.283 -99.200 -91.000 PHE 103 1.000 26.581 30.723 24.172 -99.200 -91.000 TYR 110 0.840 18.761 41.517 26.589 -99.200 -91.000 TRP 111 1.040 21.741 36.983 17.702 -99.200 -91.000 TRP6 111 1.020 19.867 35.565 17.688 -99.200 -91.000 TYR 118 0.840 28.924 19.640 12.997 -99.200 -91.000 PHE 122 1.000 19.938 15.637 6.512 -99.200 -91.000 TYR 135 0.840 22.854 7.439 9.056 -99.200 -91.000 HIS 136 0.900 28.368 9.589 18.008 -99.200 -91.000 TYR 137 0.840 26.167 13.374 11.408 -99.200 -91.000 PHE 160 1.000 19.473 20.957 16.650 -99.200 -91.000 PHE 167 1.000 15.817 14.166 9.946 -99.200 -91.000 PHE 172 1.000 17.543 9.214 19.171 -99.200 -91.000 PHE 178 1.000 30.113 26.914 27.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwwA1 VAL 8 HA -0.06 -0.12 0.23 -0.75 4.13 3.42 1uwwA1 VAL 8 HB -0.03 0.04 0.04 -0.04 2.12 2.13 1uwwA1 VAL 8 HG13 -0.27 0.01 -0.27 -0.04 0.97 0.41 1uwwA1 VAL 8 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1uwwA1 VAL 9 H -0.11 0.09 0.10 -0.55 8.24 7.77 1uwwA1 VAL 9 HA -0.11 0.16 0.94 -0.75 4.13 4.37 1uwwA1 VAL 9 HB -0.03 -0.06 0.14 -0.04 2.12 2.12 1uwwA1 VAL 9 HG13 0.00 0.00 -0.13 -0.04 0.97 0.81 1uwwA1 VAL 9 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.82 1uwwA1 HIS 10 H -0.06 0.16 0.18 -0.55 8.41 8.14 1uwwA1 HIS 10 HA 0.05 0.07 0.81 -0.75 4.63 4.79 1uwwA1 HIS 10 HB2 0.02 -0.01 0.11 -0.04 3.26 3.35 1uwwA1 HIS 10 HB3 0.01 0.16 0.25 -0.04 3.20 3.57 1uwwA1 HIS 10 HD2 0.06 -0.01 0.05 -0.04 6.97 7.03 1uwwA1 HIS 10 HE1 0.46 0.31 -0.22 -0.04 7.75 8.26 1uwwA1 ASP 11 H 0.12 0.47 0.33 -0.55 8.40 8.78 1uwwA1 ASP 11 HA 0.07 0.07 0.71 -0.75 4.63 4.72 1uwwA1 ASP 11 HB2 0.07 0.04 0.20 -0.04 2.71 2.97 1uwwA1 ASP 11 HB3 0.07 0.12 0.11 -0.04 2.70 2.96 1uwwA1 PRO 12 HA 0.05 0.04 0.41 -0.51 4.44 4.43 1uwwA1 PRO 12 HB2 0.06 -0.04 0.08 -0.04 2.28 2.33 1uwwA1 PRO 12 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 1uwwA1 PRO 12 HG2 0.04 0.07 0.13 -0.04 2.03 2.24 1uwwA1 PRO 12 HG3 0.04 0.04 0.14 -0.04 2.03 2.20 1uwwA1 PRO 12 HD2 0.06 0.31 0.33 -0.04 3.68 4.34 1uwwA1 PRO 12 HD3 0.05 0.11 0.30 -0.04 3.65 4.07 1uwwA1 LYS 13 H 0.04 0.13 0.21 -0.55 8.42 8.25 1uwwA1 LYS 13 HA 0.05 0.17 0.49 -0.75 4.32 4.27 1uwwA1 LYS 13 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 1uwwA1 LYS 13 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1uwwA1 LYS 13 HG2 -0.00 0.04 -0.20 -0.04 1.46 1.26 1uwwA1 LYS 13 HG3 0.00 0.12 -0.09 -0.04 1.46 1.45 1uwwA1 LYS 13 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1uwwA1 LYS 13 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 1uwwA1 LYS 13 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.79 1uwwA1 LYS 13 HE3 -0.06 0.11 -0.28 -0.04 2.99 2.71 1uwwA1 GLY 14 H 0.04 0.04 -0.06 -0.55 8.43 7.90 1uwwA1 GLY 14 HA2 0.04 0.05 0.28 -0.51 4.01 3.86 1uwwA1 GLY 14 HA3 0.07 -0.01 0.43 -0.51 4.01 3.99 1uwwA1 GLU 15 H 0.04 0.12 0.13 -0.55 8.60 8.33 1uwwA1 GLU 15 HA -0.01 0.17 0.73 -0.75 4.29 4.42 1uwwA1 GLU 15 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 1uwwA1 GLU 15 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.02 1uwwA1 GLU 15 HG2 0.01 -0.13 -0.12 -0.04 2.34 2.06 1uwwA1 GLU 15 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1uwwA1 ALA 16 H -0.07 0.11 0.09 -0.55 8.40 7.99 1uwwA1 ALA 16 HA 0.02 0.34 0.19 -0.75 4.34 4.13 1uwwA1 ALA 16 HB3 -0.44 -0.01 0.12 -0.04 1.41 1.04 1uwwA1 VAL 17 H 0.30 0.50 0.27 -0.55 8.24 8.75 1uwwA1 VAL 17 HA 0.12 0.10 0.76 -0.75 4.13 4.35 1uwwA1 VAL 17 HB 0.07 -0.07 0.14 -0.04 2.12 2.22 1uwwA1 VAL 17 HG13 0.04 0.03 -0.12 -0.04 0.97 0.87 1uwwA1 VAL 17 HG23 0.05 0.03 -0.22 -0.04 0.95 0.77 1uwwA1 LEU 18 H 0.14 0.29 0.07 -0.55 8.37 8.32 1uwwA1 LEU 18 HA 0.04 0.02 0.53 -0.75 4.35 4.18 1uwwA1 LEU 18 HB2 0.20 0.02 -0.29 -0.04 1.64 1.53 1uwwA1 LEU 18 HB3 0.18 0.01 0.03 -0.04 1.64 1.82 1uwwA1 LEU 18 HG 0.08 -0.01 0.00 -0.04 1.64 1.67 1uwwA1 LEU 18 HD13 -0.25 -0.00 -0.07 -0.04 0.93 0.56 1uwwA1 LEU 18 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 1uwwA1 PRO 19 HA 0.02 0.30 0.54 -0.51 4.44 4.79 1uwwA1 PRO 19 HB2 0.02 -0.06 -0.06 -0.04 2.28 2.13 1uwwA1 PRO 19 HB3 0.03 0.10 -0.10 -0.04 2.02 2.01 1uwwA1 PRO 19 HG2 0.05 0.01 0.08 -0.04 2.03 2.12 1uwwA1 PRO 19 HG3 0.07 0.03 0.10 -0.04 2.03 2.19 1uwwA1 PRO 19 HD2 0.04 0.03 0.30 -0.04 3.68 4.01 1uwwA1 PRO 19 HD3 0.07 0.13 0.28 -0.04 3.65 4.09 1uwwA1 SER 20 H -0.04 0.60 0.28 -0.55 8.46 8.76 1uwwA1 SER 20 HA -0.21 0.10 0.80 -0.75 4.49 4.43 1uwwA1 SER 20 HB2 -0.19 -0.14 0.26 -0.04 3.95 3.84 1uwwA1 SER 20 HB3 -0.57 -0.00 0.13 -0.04 3.93 3.45 1uwwA1 VAL 21 H -0.28 0.12 0.22 -0.55 8.24 7.75 1uwwA1 VAL 21 HA -0.05 0.09 1.01 -0.75 4.13 4.43 1uwwA1 VAL 21 HB 0.01 0.04 0.10 -0.04 2.12 2.23 1uwwA1 VAL 21 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 1uwwA1 VAL 21 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.83 1uwwA1 PHE 22 H -0.42 0.02 0.12 -0.55 8.34 7.51 1uwwA1 PHE 22 HA 0.06 0.06 0.31 -0.75 4.62 4.30 1uwwA1 PHE 22 HB2 0.03 0.32 -0.31 -0.04 3.15 3.15 1uwwA1 PHE 22 HB3 0.04 -0.00 -0.06 -0.04 3.06 2.99 1uwwA1 PHE 22 HD2 0.03 0.12 -0.06 -0.04 7.28 7.34 1uwwA1 PHE 22 HE2 -0.05 0.12 -0.08 -0.04 7.38 7.33 1uwwA1 PHE 22 HZ -0.86 0.03 -0.04 -0.04 7.32 6.42 1uwwA1 GLU 23 H 0.04 0.02 -0.12 -0.55 8.60 8.00 1uwwA1 GLU 23 HA 0.08 0.23 0.81 -0.75 4.29 4.66 1uwwA1 GLU 23 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1uwwA1 GLU 23 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 1uwwA1 GLU 23 HG2 0.05 0.08 -0.22 -0.04 2.34 2.20 1uwwA1 GLU 23 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.32 1uwwA1 ASP 24 H 0.08 0.05 -0.14 -0.55 8.40 7.84 1uwwA1 ASP 24 HA 0.04 0.28 0.83 -0.75 4.63 5.02 1uwwA1 ASP 24 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 1uwwA1 ASP 24 HB3 0.04 0.03 -0.01 -0.04 2.70 2.71 1uwwA1 GLY 25 H 0.08 0.19 -0.27 -0.55 8.43 7.88 1uwwA1 GLY 25 HA2 0.07 0.06 0.25 -0.51 4.01 3.88 1uwwA1 GLY 25 HA3 0.05 0.10 0.44 -0.51 4.01 4.09 1uwwA1 THR 26 H 0.11 -0.09 -0.39 -0.55 8.28 7.37 1uwwA1 THR 26 HA 0.10 0.38 0.94 -0.75 4.39 5.05 1uwwA1 THR 26 HB 0.09 0.10 -0.30 -0.04 4.32 4.17 1uwwA1 THR 26 HG23 0.06 0.04 -0.20 -0.04 1.22 1.09 1uwwA1 ARG 27 H 0.14 0.70 0.13 -0.55 8.46 8.87 1uwwA1 ARG 27 HA 0.37 0.06 0.48 -0.75 4.34 4.50 1uwwA1 ARG 27 HB2 0.13 0.06 0.18 -0.04 1.90 2.24 1uwwA1 ARG 27 HB3 0.22 0.01 0.18 -0.04 1.80 2.17 1uwwA1 ARG 27 HG2 0.03 -0.09 -0.15 -0.04 1.67 1.42 1uwwA1 ARG 27 HG3 0.08 0.07 -0.17 -0.04 1.67 1.60 1uwwA1 ARG 27 HD2 -0.09 0.13 0.03 -0.04 3.22 3.24 1uwwA1 ARG 27 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1uwwA1 GLN 28 H 0.20 -0.05 -0.45 -0.55 8.47 7.62 1uwwA1 GLN 28 HA 0.14 0.07 0.29 -0.75 4.36 4.11 1uwwA1 GLN 28 HB2 0.10 0.06 -0.04 -0.04 2.15 2.23 1uwwA1 GLN 28 HB3 0.13 0.03 0.31 -0.04 2.02 2.44 1uwwA1 GLN 28 HG2 0.07 0.02 0.05 -0.04 2.40 2.49 1uwwA1 GLN 28 HG3 0.06 0.06 -0.09 -0.04 2.39 2.38 1uwwA1 GLN 28 HE21 -0.02 0.04 0.06 -0.04 6.97 7.00 1uwwA1 GLN 28 HE22 0.02 0.07 0.04 -0.04 7.69 7.77 1uwwA1 GLY 29 H 0.14 0.63 -0.37 -0.55 8.43 8.28 1uwwA1 GLY 29 HA2 -0.02 0.02 0.08 -0.51 4.01 3.57 1uwwA1 GLY 29 HA3 -0.09 -0.02 0.34 -0.51 4.01 3.72 1uwwA1 TRP 30 H 0.48 0.49 -0.30 -0.55 7.97 8.09 1uwwA1 TRP 30 HA 0.16 0.21 0.78 -0.75 4.62 5.02 1uwwA1 TRP 30 HB2 0.13 0.06 0.13 -0.04 3.23 3.50 1uwwA1 TRP 30 HB3 -0.05 -0.03 -0.02 -0.04 3.23 3.08 1uwwA1 TRP 30 HD1 0.31 0.21 0.02 -0.04 7.22 7.72 1uwwA1 TRP 30 HE1 -0.31 -0.03 0.03 -0.04 10.20 9.85 1uwwA1 TRP 30 HE3 -0.03 0.01 -0.09 -0.04 7.59 7.44 1uwwA1 TRP 30 HZ2 -0.56 -0.05 -0.07 -0.04 7.44 6.71 1uwwA1 TRP 30 HZ3 -0.09 0.10 -0.22 -0.04 7.13 6.88 1uwwA1 TRP 30 HH2 -0.25 0.00 -0.11 -0.04 7.19 6.79 1uwwA1 ASP 31 H 0.10 0.53 0.42 -0.55 8.40 8.90 1uwwA1 ASP 31 HA -0.31 0.10 0.71 -0.75 4.63 4.37 1uwwA1 ASP 31 HB2 -0.07 0.01 -0.35 -0.04 2.71 2.27 1uwwA1 ASP 31 HB3 -0.03 0.05 -0.08 -0.04 2.70 2.59 1uwwA1 TRP 32 H -0.16 0.12 0.16 -0.55 7.97 7.55 1uwwA1 TRP 32 HA -0.11 0.17 0.87 -0.75 4.62 4.79 1uwwA1 TRP 32 HB2 -0.09 -0.07 0.13 -0.04 3.23 3.16 1uwwA1 TRP 32 HB3 -0.09 0.19 0.08 -0.04 3.23 3.36 1uwwA1 TRP 32 HD1 -0.07 -0.01 0.02 -0.04 7.22 7.12 1uwwA1 TRP 32 HE1 0.05 0.49 -0.26 -0.04 10.20 10.44 1uwwA1 TRP 32 HE3 -0.27 0.22 -0.03 -0.04 7.59 7.46 1uwwA1 TRP 32 HZ2 -0.44 0.02 -0.23 -0.04 7.44 6.74 1uwwA1 TRP 32 HZ3 -0.81 -0.11 -0.18 -0.04 7.13 5.99 1uwwA1 TRP 32 HH2 -2.66 -0.05 -0.16 -0.04 7.19 4.28 1uwwA1 ALA 33 H 0.26 0.68 0.25 -0.55 8.40 9.04 1uwwA1 ALA 33 HA 0.18 0.02 0.55 -0.75 4.34 4.33 1uwwA1 ALA 33 HB3 0.14 0.01 -0.05 -0.04 1.41 1.47 1uwwA1 GLY 34 H 0.13 0.11 0.11 -0.55 8.43 8.23 1uwwA1 GLY 34 HA2 0.06 0.11 0.40 -0.51 4.01 4.07 1uwwA1 GLY 34 HA3 0.07 -0.01 0.32 -0.51 4.01 3.88 1uwwA1 GLU 35 H 0.10 -0.00 -0.28 -0.55 8.60 7.87 1uwwA1 GLU 35 HA 0.05 0.17 0.51 -0.75 4.29 4.27 1uwwA1 GLU 35 HB2 0.13 -0.02 -0.05 -0.04 2.09 2.12 1uwwA1 GLU 35 HB3 0.12 0.02 0.06 -0.04 1.99 2.15 1uwwA1 GLU 35 HG2 0.10 -0.09 -0.09 -0.04 2.34 2.22 1uwwA1 GLU 35 HG3 0.13 0.00 -0.04 -0.04 2.34 2.39 1uwwA1 SER 36 H 0.03 0.42 -0.53 -0.55 8.46 7.83 1uwwA1 SER 36 HA -0.04 0.07 0.45 -0.75 4.49 4.22 1uwwA1 SER 36 HB2 0.06 0.06 0.27 -0.04 3.95 4.30 1uwwA1 SER 36 HB3 -0.25 0.08 0.06 -0.04 3.93 3.78 1uwwA1 GLY 37 H -0.09 0.56 0.09 -0.55 8.43 8.45 1uwwA1 GLY 37 HA2 -0.07 0.09 0.59 -0.51 4.01 4.11 1uwwA1 GLY 37 HA3 -0.03 0.05 0.20 -0.51 4.01 3.71 1uwwA1 VAL 38 H -0.50 0.13 -0.30 -0.55 8.24 7.02 1uwwA1 VAL 38 HA -0.33 0.12 0.79 -0.75 4.13 3.96 1uwwA1 VAL 38 HB -0.77 -0.07 0.04 -0.04 2.12 1.27 1uwwA1 VAL 38 HG13 -0.33 -0.02 -0.11 -0.04 0.97 0.48 1uwwA1 VAL 38 HG23 -0.28 0.03 -0.21 -0.04 0.95 0.44 1uwwA1 LYS 39 H -0.40 0.14 0.05 -0.55 8.42 7.66 1uwwA1 LYS 39 HA -1.87 0.20 0.72 -0.75 4.32 2.62 1uwwA1 LYS 39 HB2 -0.22 -0.02 0.00 -0.04 1.87 1.58 1uwwA1 LYS 39 HB3 -0.14 -0.01 0.15 -0.04 1.79 1.75 1uwwA1 LYS 39 HG2 -0.67 0.09 -0.11 -0.04 1.46 0.73 1uwwA1 LYS 39 HG3 -0.37 0.05 -0.49 -0.04 1.46 0.61 1uwwA1 LYS 39 HD2 -0.08 -0.06 -0.04 -0.04 1.69 1.46 1uwwA1 LYS 39 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 1uwwA1 LYS 39 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.99 1uwwA1 LYS 39 HE3 -0.11 0.25 -0.07 -0.04 2.99 3.02 1uwwA1 THR 40 H -0.22 0.02 -0.05 -0.55 8.28 7.48 1uwwA1 THR 40 HA 0.10 0.05 0.37 -0.75 4.39 4.15 1uwwA1 THR 40 HB 0.19 -0.06 0.18 -0.04 4.32 4.59 1uwwA1 THR 40 HG23 0.08 0.01 0.14 -0.04 1.22 1.40 1uwwA1 ALA 41 H 0.15 0.04 0.14 -0.55 8.40 8.18 1uwwA1 ALA 41 HA 0.15 0.03 0.25 -0.75 4.34 4.01 1uwwA1 ALA 41 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 1uwwA1 LEU 42 H 0.81 0.12 0.20 -0.55 8.37 8.95 1uwwA1 LEU 42 HA 0.15 0.35 0.94 -0.75 4.35 5.03 1uwwA1 LEU 42 HB2 -0.19 -0.06 0.23 -0.04 1.64 1.58 1uwwA1 LEU 42 HB3 -0.19 -0.01 0.02 -0.04 1.64 1.41 1uwwA1 LEU 42 HG -0.54 0.13 -0.10 -0.04 1.64 1.08 1uwwA1 LEU 42 HD13 -1.40 0.00 -0.11 -0.04 0.93 -0.61 1uwwA1 LEU 42 HD23 -0.78 0.01 -0.16 -0.04 0.89 -0.08 1uwwA1 THR 43 H 0.07 0.66 0.33 -0.55 8.28 8.79 1uwwA1 THR 43 HA 0.05 0.07 0.94 -0.75 4.39 4.70 1uwwA1 THR 43 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1uwwA1 THR 43 HG23 0.07 -0.01 -0.24 -0.04 1.22 1.00 1uwwA1 ILE 44 H 0.04 0.14 0.14 -0.55 8.25 8.02 1uwwA1 ILE 44 HA -0.02 0.40 0.99 -0.75 4.18 4.79 1uwwA1 ILE 44 HB 0.05 -0.05 0.09 -0.04 1.89 1.95 1uwwA1 ILE 44 HG12 0.07 -0.03 -0.26 -0.04 1.49 1.22 1uwwA1 ILE 44 HG13 0.13 -0.06 -0.34 -0.04 1.21 0.89 1uwwA1 ILE 44 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1uwwA1 ILE 44 HD13 0.01 0.02 -0.40 -0.04 0.88 0.47 1uwwA1 GLU 45 H 0.05 0.71 0.33 -0.55 8.60 9.15 1uwwA1 GLU 45 HA 0.06 0.11 0.85 -0.75 4.29 4.56 1uwwA1 GLU 45 HB2 0.27 0.05 -0.13 -0.04 2.09 2.24 1uwwA1 GLU 45 HB3 0.19 -0.01 -0.01 -0.04 1.99 2.11 1uwwA1 GLU 45 HG2 0.02 -0.05 -0.63 -0.04 2.34 1.64 1uwwA1 GLU 45 HG3 -0.00 0.01 -0.19 -0.04 2.34 2.11 1uwwA1 GLU 46 H 0.02 0.11 0.11 -0.55 8.60 8.29 1uwwA1 GLU 46 HA -0.07 0.20 0.46 -0.75 4.29 4.13 1uwwA1 GLU 46 HB2 -0.04 -0.00 0.02 -0.04 2.09 2.03 1uwwA1 GLU 46 HB3 -0.07 -0.00 0.08 -0.04 1.99 1.96 1uwwA1 GLU 46 HG2 -0.11 0.03 -0.14 -0.04 2.34 2.08 1uwwA1 GLU 46 HG3 -0.07 0.01 -0.11 -0.04 2.34 2.13 1uwwA1 ALA 47 H -0.25 0.85 0.28 -0.55 8.40 8.73 1uwwA1 ALA 47 HA -0.66 0.07 0.46 -0.75 4.34 3.45 1uwwA1 ALA 47 HB3 -1.21 0.03 -0.13 -0.04 1.41 0.07 1uwwA1 ASN 48 H -0.41 0.18 0.02 -0.55 8.53 7.77 1uwwA1 ASN 48 HA -0.22 0.03 0.26 -0.75 4.76 4.08 1uwwA1 ASN 48 HB2 -0.56 -0.02 -0.25 -0.04 2.88 2.02 1uwwA1 ASN 48 HB3 -0.41 0.19 -0.24 -0.04 2.79 2.29 1uwwA1 ASN 48 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 1uwwA1 ASN 48 HD22 -0.06 0.02 -0.10 -0.04 7.74 7.56 1uwwA1 GLY 49 H -0.18 0.00 -0.32 -0.55 8.43 7.38 1uwwA1 GLY 49 HA2 -0.08 -0.03 0.19 -0.51 4.01 3.57 1uwwA1 GLY 49 HA3 -0.07 0.09 0.40 -0.51 4.01 3.92 1uwwA1 SER 50 H -0.14 0.32 -0.25 -0.55 8.46 7.85 1uwwA1 SER 50 HA -0.02 0.08 0.57 -0.75 4.49 4.36 1uwwA1 SER 50 HB2 -0.01 0.06 -0.23 -0.04 3.95 3.73 1uwwA1 SER 50 HB3 -0.02 0.06 -0.13 -0.04 3.93 3.80 1uwwA1 ASN 51 H 0.03 0.13 0.11 -0.55 8.53 8.25 1uwwA1 ASN 51 HA 0.01 0.11 0.57 -0.75 4.76 4.70 1uwwA1 ASN 51 HB2 0.08 0.04 0.10 -0.04 2.88 3.06 1uwwA1 ASN 51 HB3 0.09 0.06 -0.01 -0.04 2.79 2.89 1uwwA1 ASN 51 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1uwwA1 ASN 51 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1uwwA1 ALA 52 H 0.04 0.41 0.30 -0.55 8.40 8.61 1uwwA1 ALA 52 HA 0.05 0.13 0.85 -0.75 4.34 4.62 1uwwA1 ALA 52 HB3 0.09 0.02 -0.22 -0.04 1.41 1.26 1uwwA1 LEU 53 H -0.84 0.46 0.32 -0.55 8.37 7.76 1uwwA1 LEU 53 HA -0.37 0.12 0.67 -0.75 4.35 4.02 1uwwA1 LEU 53 HB2 -1.76 -0.03 0.13 -0.04 1.64 -0.06 1uwwA1 LEU 53 HB3 -0.64 -0.03 0.20 -0.04 1.64 1.12 1uwwA1 LEU 53 HG -0.14 0.03 -0.21 -0.04 1.64 1.27 1uwwA1 LEU 53 HD13 -0.20 0.01 -0.05 -0.04 0.93 0.66 1uwwA1 LEU 53 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 1uwwA1 SER 54 H -0.04 0.47 0.41 -0.55 8.46 8.75 1uwwA1 SER 54 HA -0.27 0.24 1.05 -0.75 4.49 4.76 1uwwA1 SER 54 HB2 -0.15 -0.04 -0.30 -0.04 3.95 3.43 1uwwA1 SER 54 HB3 -0.12 -0.07 -0.03 -0.04 3.93 3.68 1uwwA1 TRP 55 H -0.49 0.46 0.36 -0.55 7.97 7.74 1uwwA1 TRP 55 HA 0.02 0.21 0.48 -0.75 4.62 4.57 1uwwA1 TRP 55 HB2 0.28 0.01 0.01 -0.04 3.23 3.49 1uwwA1 TRP 55 HB3 0.10 0.08 -0.04 -0.04 3.23 3.33 1uwwA1 TRP 55 HD1 0.23 0.04 -0.33 -0.04 7.22 7.12 1uwwA1 TRP 55 HE1 -0.44 0.01 -0.15 -0.04 10.20 9.58 1uwwA1 TRP 55 HE3 -0.22 -0.06 -0.46 -0.04 7.59 6.81 1uwwA1 TRP 55 HZ2 -0.79 0.03 -0.14 -0.04 7.44 6.50 1uwwA1 TRP 55 HZ3 -0.29 0.00 -0.23 -0.04 7.13 6.57 1uwwA1 TRP 55 HH2 -0.67 0.01 -0.17 -0.04 7.19 6.32 1uwwA1 GLU 56 H 0.29 0.24 0.20 -0.55 8.60 8.78 1uwwA1 GLU 56 HA 0.00 0.29 1.11 -0.75 4.29 4.93 1uwwA1 GLU 56 HB2 -0.05 0.03 -0.01 -0.04 2.09 2.02 1uwwA1 GLU 56 HB3 -0.08 -0.04 -0.06 -0.04 1.99 1.77 1uwwA1 GLU 56 HG2 0.04 -0.03 0.01 -0.04 2.34 2.33 1uwwA1 GLU 56 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.30 1uwwA1 PHE 57 H -0.09 0.63 0.41 -0.55 8.34 8.74 1uwwA1 PHE 57 HA 0.03 0.04 0.53 -0.75 4.62 4.47 1uwwA1 PHE 57 HB2 0.04 0.04 0.12 -0.04 3.15 3.31 1uwwA1 PHE 57 HB3 0.23 0.07 -0.25 -0.04 3.06 3.07 1uwwA1 PHE 57 HD2 -0.02 0.01 -0.31 -0.04 7.28 6.91 1uwwA1 PHE 57 HE2 -0.80 -0.00 -0.16 -0.04 7.38 6.38 1uwwA1 PHE 57 HZ -0.15 0.00 -0.15 -0.04 7.32 6.99 1uwwA1 GLY 58 H 0.05 0.27 0.23 -0.55 8.43 8.44 1uwwA1 GLY 58 HA2 -0.52 0.21 0.66 -0.51 4.01 3.86 1uwwA1 GLY 58 HA3 -0.19 -0.01 0.49 -0.51 4.01 3.79 1uwwA1 TYR 59 H 0.01 0.35 0.12 -0.55 8.29 8.23 1uwwA1 TYR 59 HA 0.23 0.12 0.57 -0.75 4.56 4.74 1uwwA1 TYR 59 HB2 0.14 -0.04 -0.02 -0.04 3.06 3.10 1uwwA1 TYR 59 HB3 0.16 0.10 0.02 -0.04 2.98 3.22 1uwwA1 TYR 59 HD2 0.27 -0.02 -0.01 -0.04 7.15 7.35 1uwwA1 TYR 59 HE2 0.32 0.04 -0.09 -0.04 6.85 7.08 1uwwA1 PRO 60 HA 0.09 0.02 0.52 -0.51 4.44 4.55 1uwwA1 PRO 60 HB2 0.08 -0.02 0.07 -0.04 2.28 2.36 1uwwA1 PRO 60 HB3 0.09 0.01 0.14 -0.04 2.02 2.22 1uwwA1 PRO 60 HG2 0.12 0.09 0.03 -0.04 2.03 2.24 1uwwA1 PRO 60 HG3 0.12 0.02 0.12 -0.04 2.03 2.25 1uwwA1 PRO 60 HD2 0.34 0.04 0.24 -0.04 3.68 4.26 1uwwA1 PRO 60 HD3 0.22 0.19 0.25 -0.04 3.65 4.26 1uwwA1 GLU 61 H 0.05 0.06 0.15 -0.55 8.60 8.32 1uwwA1 GLU 61 HA 0.05 0.17 0.58 -0.75 4.29 4.34 1uwwA1 GLU 61 HB2 0.03 -0.06 0.12 -0.04 2.09 2.13 1uwwA1 GLU 61 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 1uwwA1 GLU 61 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1uwwA1 GLU 61 HG3 0.03 0.02 0.05 -0.04 2.34 2.39 1uwwA1 VAL 62 H 0.04 0.02 -0.04 -0.55 8.24 7.71 1uwwA1 VAL 62 HA 0.03 0.07 0.62 -0.75 4.13 4.10 1uwwA1 VAL 62 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 1uwwA1 VAL 62 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 1uwwA1 VAL 62 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.92 1uwwA1 LYS 63 H 0.03 0.13 0.09 -0.55 8.42 8.12 1uwwA1 LYS 63 HA 0.05 0.19 0.52 -0.75 4.32 4.32 1uwwA1 LYS 63 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1uwwA1 LYS 63 HB3 0.03 0.07 -0.02 -0.04 1.79 1.82 1uwwA1 LYS 63 HG2 0.03 0.09 0.04 -0.04 1.46 1.58 1uwwA1 LYS 63 HG3 0.03 -0.10 0.01 -0.04 1.46 1.36 1uwwA1 LYS 63 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 1uwwA1 LYS 63 HD3 0.06 0.10 -0.46 -0.04 1.68 1.33 1uwwA1 LYS 63 HE2 0.05 0.08 -0.02 -0.04 2.99 3.06 1uwwA1 LYS 63 HE3 0.03 -0.24 -0.04 -0.04 2.99 2.70 1uwwA1 PRO 64 HA 0.03 0.01 0.56 -0.51 4.44 4.52 1uwwA1 PRO 64 HB2 0.05 0.14 0.02 -0.04 2.28 2.45 1uwwA1 PRO 64 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 1uwwA1 PRO 64 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1uwwA1 PRO 64 HG3 0.05 0.03 0.04 -0.04 2.03 2.11 1uwwA1 PRO 64 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1uwwA1 PRO 64 HD3 0.06 0.42 0.24 -0.04 3.65 4.33 1uwwA1 SER 65 H 0.01 0.09 0.15 -0.55 8.46 8.16 1uwwA1 SER 65 HA 0.00 0.15 0.40 -0.75 4.49 4.29 1uwwA1 SER 65 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1uwwA1 SER 65 HB3 0.00 0.03 0.12 -0.04 3.93 4.03 1uwwA1 ASP 66 H 0.01 0.03 -0.13 -0.55 8.40 7.77 1uwwA1 ASP 66 HA -0.03 0.09 0.64 -0.75 4.63 4.57 1uwwA1 ASP 66 HB2 0.00 0.04 0.10 -0.04 2.71 2.82 1uwwA1 ASP 66 HB3 0.04 -0.00 0.16 -0.04 2.70 2.86 1uwwA1 ASN 67 H -0.04 0.22 0.16 -0.55 8.53 8.32 1uwwA1 ASN 67 HA 0.08 0.18 0.27 -0.75 4.76 4.53 1uwwA1 ASN 67 HB2 -0.07 -0.05 0.09 -0.04 2.88 2.81 1uwwA1 ASN 67 HB3 0.10 0.07 0.10 -0.04 2.79 3.01 1uwwA1 ASN 67 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.00 1uwwA1 ASN 67 HD22 -0.06 -0.05 0.07 -0.04 7.74 7.66 1uwwA1 TRP 68 H 0.20 -0.01 -0.44 -0.55 7.97 7.18 1uwwA1 TRP 68 HA 0.07 0.21 0.87 -0.75 4.62 5.02 1uwwA1 TRP 68 HB2 0.05 -0.05 -0.02 -0.04 3.23 3.18 1uwwA1 TRP 68 HB3 0.08 0.08 0.05 -0.04 3.23 3.39 1uwwA1 TRP 68 HD1 0.05 0.18 -0.35 -0.04 7.22 7.06 1uwwA1 TRP 68 HE1 0.05 0.04 -0.11 -0.04 10.20 10.13 1uwwA1 TRP 68 HE3 0.14 0.01 -0.07 -0.04 7.59 7.62 1uwwA1 TRP 68 HZ2 0.10 0.00 -0.09 -0.04 7.44 7.41 1uwwA1 TRP 68 HZ3 0.56 0.01 -0.08 -0.04 7.13 7.58 1uwwA1 TRP 68 HH2 0.36 0.01 -0.10 -0.04 7.19 7.41 1uwwA1 ALA 69 H 0.17 0.39 -0.10 -0.55 8.40 8.31 1uwwA1 ALA 69 HA 0.13 0.11 0.35 -0.75 4.34 4.18 1uwwA1 ALA 69 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1uwwA1 THR 70 H 0.15 0.09 -0.24 -0.55 8.28 7.73 1uwwA1 THR 70 HA 0.11 0.21 0.70 -0.75 4.39 4.66 1uwwA1 THR 70 HB 0.31 0.01 0.18 -0.04 4.32 4.78 1uwwA1 THR 70 HG23 0.13 0.00 0.04 -0.04 1.22 1.35 1uwwA1 ALA 71 H 0.14 0.34 -0.44 -0.55 8.40 7.90 1uwwA1 ALA 71 HA 0.29 0.22 0.47 -0.75 4.34 4.57 1uwwA1 ALA 71 HB3 0.04 -0.01 -0.07 -0.04 1.41 1.33 1uwwA1 PRO 72 HA -0.32 -0.03 0.65 -0.51 4.44 4.23 1uwwA1 PRO 72 HB2 0.19 -0.01 -0.00 -0.04 2.28 2.42 1uwwA1 PRO 72 HB3 -0.19 0.02 0.01 -0.04 2.02 1.82 1uwwA1 PRO 72 HG2 -0.54 0.00 0.01 -0.04 2.03 1.46 1uwwA1 PRO 72 HG3 -0.82 0.00 0.01 -0.04 2.03 1.18 1uwwA1 PRO 72 HD2 0.17 0.39 0.33 -0.04 3.68 4.53 1uwwA1 PRO 72 HD3 -0.13 0.28 0.26 -0.04 3.65 4.02 1uwwA1 ARG 73 H 0.09 0.18 0.18 -0.55 8.46 8.36 1uwwA1 ARG 73 HA 0.08 0.38 0.99 -0.75 4.34 5.03 1uwwA1 ARG 73 HB2 0.07 -0.12 0.14 -0.04 1.90 1.94 1uwwA1 ARG 73 HB3 0.04 0.04 -0.05 -0.04 1.80 1.79 1uwwA1 ARG 73 HG2 -0.14 0.02 -0.16 -0.04 1.67 1.34 1uwwA1 ARG 73 HG3 -0.03 0.16 -0.20 -0.04 1.67 1.56 1uwwA1 ARG 73 HD2 0.06 -0.15 -0.26 -0.04 3.22 2.83 1uwwA1 ARG 73 HD3 -0.05 -0.01 -0.14 -0.04 3.22 2.98 1uwwA1 LEU 74 H 0.18 0.55 0.22 -0.55 8.37 8.77 1uwwA1 LEU 74 HA 0.02 0.13 0.82 -0.75 4.35 4.56 1uwwA1 LEU 74 HB2 0.19 0.09 0.10 -0.04 1.64 1.98 1uwwA1 LEU 74 HB3 0.38 -0.05 0.03 -0.04 1.64 1.97 1uwwA1 LEU 74 HG -0.16 -0.02 -0.07 -0.04 1.64 1.35 1uwwA1 LEU 74 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.61 1uwwA1 LEU 74 HD23 -0.91 -0.01 -0.12 -0.04 0.89 -0.19 1uwwA1 ASP 75 H 0.19 0.58 0.37 -0.55 8.40 8.98 1uwwA1 ASP 75 HA 0.07 0.12 0.77 -0.75 4.63 4.84 1uwwA1 ASP 75 HB2 0.17 -0.03 -0.36 -0.04 2.71 2.45 1uwwA1 ASP 75 HB3 0.18 0.02 -0.25 -0.04 2.70 2.61 1uwwA1 PHE 76 H -0.11 0.19 0.11 -0.55 8.34 7.98 1uwwA1 PHE 76 HA -0.52 0.27 0.82 -0.75 4.62 4.44 1uwwA1 PHE 76 HB2 -2.84 0.03 -0.19 -0.04 3.15 0.11 1uwwA1 PHE 76 HB3 -0.87 -0.04 0.07 -0.04 3.06 2.18 1uwwA1 PHE 76 HD2 -1.08 -0.02 -0.21 -0.04 7.28 5.93 1uwwA1 PHE 76 HE2 -0.14 0.11 -0.07 -0.04 7.38 7.24 1uwwA1 PHE 76 HZ -0.06 -0.09 -0.46 -0.04 7.32 6.67 1uwwA1 TRP 77 H -0.12 0.29 0.14 -0.55 7.97 7.74 1uwwA1 TRP 77 HA -0.23 0.22 1.01 -0.75 4.62 4.87 1uwwA1 TRP 77 HB2 -0.24 0.00 0.14 -0.04 3.23 3.09 1uwwA1 TRP 77 HB3 -0.17 -0.01 -0.01 -0.04 3.23 3.00 1uwwA1 TRP 77 HD1 -0.15 -0.03 -0.25 -0.04 7.22 6.74 1uwwA1 TRP 77 HE1 -0.03 -0.00 -0.10 -0.04 10.20 10.02 1uwwA1 TRP 77 HE3 -0.05 -0.01 -0.06 -0.04 7.59 7.42 1uwwA1 TRP 77 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 1uwwA1 TRP 77 HZ3 0.01 -0.03 -0.04 -0.04 7.13 7.02 1uwwA1 TRP 77 HH2 0.02 -0.00 -0.03 -0.04 7.19 7.14 1uwwA1 LYS 78 H -0.14 0.55 0.20 -0.55 8.42 8.48 1uwwA1 LYS 78 HA -0.13 0.03 0.61 -0.75 4.32 4.08 1uwwA1 LYS 78 HB2 -0.52 0.04 -0.38 -0.04 1.87 0.96 1uwwA1 LYS 78 HB3 -0.02 -0.06 -0.13 -0.04 1.79 1.53 1uwwA1 LYS 78 HG2 -0.02 0.28 -0.08 -0.04 1.46 1.61 1uwwA1 LYS 78 HG3 -0.09 -0.02 0.05 -0.04 1.46 1.35 1uwwA1 LYS 78 HD2 0.15 -0.02 -0.25 -0.04 1.69 1.52 1uwwA1 LYS 78 HD3 0.23 -0.06 -0.18 -0.04 1.68 1.62 1uwwA1 LYS 78 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1uwwA1 LYS 78 HE3 0.10 -0.06 -0.03 -0.04 2.99 2.96 1uwwA1 SER 79 H -0.02 0.12 0.11 -0.55 8.46 8.13 1uwwA1 SER 79 HA -0.01 0.03 0.71 -0.75 4.49 4.47 1uwwA1 SER 79 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 1uwwA1 SER 79 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1uwwA1 ASP 80 H -0.02 0.10 0.15 -0.55 8.40 8.08 1uwwA1 ASP 80 HA -0.04 0.01 0.26 -0.75 4.63 4.11 1uwwA1 ASP 80 HB2 -0.01 0.16 -0.19 -0.04 2.71 2.62 1uwwA1 ASP 80 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1uwwA1 LEU 81 H -0.03 0.06 -0.35 -0.55 8.37 7.50 1uwwA1 LEU 81 HA 0.03 0.16 0.66 -0.75 4.35 4.45 1uwwA1 LEU 81 HB2 0.04 0.19 -0.07 -0.04 1.64 1.75 1uwwA1 LEU 81 HB3 -0.03 -0.28 0.09 -0.04 1.64 1.38 1uwwA1 LEU 81 HG 0.08 -0.01 -0.28 -0.04 1.64 1.39 1uwwA1 LEU 81 HD13 0.34 0.02 -0.11 -0.04 0.93 1.15 1uwwA1 LEU 81 HD23 0.15 -0.00 -0.23 -0.04 0.89 0.76 1uwwA1 VAL 82 H -0.16 0.34 0.14 -0.55 8.24 8.01 1uwwA1 VAL 82 HA -0.24 0.25 0.76 -0.75 4.13 4.15 1uwwA1 VAL 82 HB -0.19 0.10 0.03 -0.04 2.12 2.03 1uwwA1 VAL 82 HG13 -0.11 0.02 -0.54 -0.04 0.97 0.29 1uwwA1 VAL 82 HG23 -0.16 0.01 -0.14 -0.04 0.95 0.61 1uwwA1 ARG 83 H -0.32 0.23 0.09 -0.55 8.46 7.91 1uwwA1 ARG 83 HA -0.95 0.05 0.47 -0.75 4.34 3.16 1uwwA1 ARG 83 HB2 -0.22 -0.03 -0.02 -0.04 1.90 1.59 1uwwA1 ARG 83 HB3 -0.20 0.01 0.03 -0.04 1.80 1.61 1uwwA1 ARG 83 HG2 -0.13 0.17 -0.34 -0.04 1.67 1.33 1uwwA1 ARG 83 HG3 -0.06 -0.13 -0.19 -0.04 1.67 1.25 1uwwA1 ARG 83 HD2 -0.04 -0.03 -0.29 -0.04 3.22 2.83 1uwwA1 ARG 83 HD3 -0.03 0.00 -0.23 -0.04 3.22 2.92 1uwwA1 GLY 84 H -0.22 0.41 0.09 -0.55 8.43 8.17 1uwwA1 GLY 84 HA2 -0.13 0.04 0.32 -0.51 4.01 3.73 1uwwA1 GLY 84 HA3 -0.16 -0.00 0.42 -0.51 4.01 3.76 1uwwA1 GLU 85 H -0.07 0.10 0.15 -0.55 8.60 8.23 1uwwA1 GLU 85 HA -0.05 0.17 0.64 -0.75 4.29 4.30 1uwwA1 GLU 85 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1uwwA1 GLU 85 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 1uwwA1 GLU 85 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1uwwA1 GLU 85 HG3 -0.04 -0.07 -0.04 -0.04 2.34 2.15 1uwwA1 ASN 86 H -0.09 0.35 -0.30 -0.55 8.53 7.95 1uwwA1 ASN 86 HA 0.04 -0.07 0.32 -0.75 4.76 4.29 1uwwA1 ASN 86 HB2 -0.04 0.29 0.04 -0.04 2.88 3.13 1uwwA1 ASN 86 HB3 0.19 -0.01 -0.03 -0.04 2.79 2.90 1uwwA1 ASN 86 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 1uwwA1 ASN 86 HD22 -0.21 0.31 -0.00 -0.04 7.74 7.79 1uwwA1 ASP 87 H 0.06 0.45 0.32 -0.55 8.40 8.68 1uwwA1 ASP 87 HA -0.14 0.19 0.93 -0.75 4.63 4.87 1uwwA1 ASP 87 HB2 -0.23 0.07 -0.02 -0.04 2.71 2.49 1uwwA1 ASP 87 HB3 -0.49 -0.07 0.11 -0.04 2.70 2.22 1uwwA1 TYR 88 H 0.17 0.45 0.28 -0.55 8.29 8.63 1uwwA1 TYR 88 HA 0.08 0.16 1.04 -0.75 4.56 5.09 1uwwA1 TYR 88 HB2 0.05 -0.01 -0.11 -0.04 3.06 2.95 1uwwA1 TYR 88 HB3 0.02 0.09 -0.15 -0.04 2.98 2.90 1uwwA1 TYR 88 HD2 0.03 0.08 -0.41 -0.04 7.15 6.81 1uwwA1 TYR 88 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.74 1uwwA1 VAL 89 H 0.14 0.56 0.30 -0.55 8.24 8.69 1uwwA1 VAL 89 HA -0.06 0.30 0.83 -0.75 4.13 4.45 1uwwA1 VAL 89 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1uwwA1 VAL 89 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 1uwwA1 VAL 89 HG23 -0.37 -0.01 -0.11 -0.04 0.95 0.42 1uwwA1 THR 90 H 0.04 0.65 0.27 -0.55 8.28 8.69 1uwwA1 THR 90 HA -0.08 0.30 0.93 -0.75 4.39 4.79 1uwwA1 THR 90 HB -0.06 0.09 0.09 -0.04 4.32 4.40 1uwwA1 THR 90 HG23 -0.02 -0.05 -0.19 -0.04 1.22 0.93 1uwwA1 PHE 91 H -0.30 0.55 0.28 -0.55 8.34 8.32 1uwwA1 PHE 91 HA -0.01 0.28 0.24 -0.75 4.62 4.38 1uwwA1 PHE 91 HB2 0.00 0.11 0.03 -0.04 3.15 3.24 1uwwA1 PHE 91 HB3 -0.06 -0.01 0.06 -0.04 3.06 3.01 1uwwA1 PHE 91 HD2 -0.01 0.08 -0.41 -0.04 7.28 6.89 1uwwA1 PHE 91 HE2 -0.19 -0.00 -0.17 -0.04 7.38 6.98 1uwwA1 PHE 91 HZ -0.37 0.01 -0.15 -0.04 7.32 6.78 1uwwA1 ASP 92 H 0.20 0.58 0.24 -0.55 8.40 8.86 1uwwA1 ASP 92 HA 0.02 0.17 0.96 -0.75 4.63 5.03 1uwwA1 ASP 92 HB2 0.16 -0.06 0.10 -0.04 2.71 2.88 1uwwA1 ASP 92 HB3 -0.30 0.01 -0.05 -0.04 2.70 2.33 1uwwA1 PHE 93 H 0.03 0.66 0.38 -0.55 8.34 8.86 1uwwA1 PHE 93 HA 0.17 0.35 1.08 -0.75 4.62 5.46 1uwwA1 PHE 93 HB2 0.09 -0.02 -0.08 -0.04 3.15 3.10 1uwwA1 PHE 93 HB3 0.04 -0.09 0.11 -0.04 3.06 3.09 1uwwA1 PHE 93 HD2 0.14 0.01 -0.06 -0.04 7.28 7.33 1uwwA1 PHE 93 HE2 -0.17 -0.04 -0.15 -0.04 7.38 6.99 1uwwA1 PHE 93 HZ -0.10 -0.01 -0.13 -0.04 7.32 7.04 1uwwA1 TYR 94 H -0.06 0.67 0.37 -0.55 8.29 8.72 1uwwA1 TYR 94 HA 0.02 0.42 1.22 -0.75 4.56 5.47 1uwwA1 TYR 94 HB2 -0.02 -0.07 -0.04 -0.04 3.06 2.90 1uwwA1 TYR 94 HB3 -0.11 0.02 -0.06 -0.04 2.98 2.79 1uwwA1 TYR 94 HD2 -0.09 0.07 -0.33 -0.04 7.15 6.76 1uwwA1 TYR 94 HE2 -0.47 -0.01 -0.24 -0.04 6.85 6.10 1uwwA1 LEU 95 H 0.21 0.50 0.33 -0.55 8.37 8.88 1uwwA1 LEU 95 HA 0.03 0.24 1.00 -0.75 4.35 4.87 1uwwA1 LEU 95 HB2 0.26 -0.05 0.07 -0.04 1.64 1.88 1uwwA1 LEU 95 HB3 0.21 0.01 -0.04 -0.04 1.64 1.78 1uwwA1 LEU 95 HG -0.53 0.10 -0.33 -0.04 1.64 0.83 1uwwA1 LEU 95 HD13 0.15 -0.00 -0.19 -0.04 0.93 0.84 1uwwA1 LEU 95 HD23 -0.14 -0.00 -0.14 -0.04 0.89 0.57 1uwwA1 ASP 96 H 0.20 0.79 0.21 -0.55 8.40 9.06 1uwwA1 ASP 96 HA 0.21 0.40 0.98 -0.75 4.63 5.46 1uwwA1 ASP 96 HB2 0.20 -0.06 0.02 -0.04 2.71 2.84 1uwwA1 ASP 96 HB3 0.19 -0.11 0.24 -0.04 2.70 2.98 1uwwA1 PRO 97 HA -0.23 0.06 0.65 -0.51 4.44 4.40 1uwwA1 PRO 97 HB2 -0.09 -0.06 -0.33 -0.04 2.28 1.75 1uwwA1 PRO 97 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 1uwwA1 PRO 97 HG2 0.16 0.03 -0.02 -0.04 2.03 2.16 1uwwA1 PRO 97 HG3 0.09 0.00 -0.04 -0.04 2.03 2.04 1uwwA1 PRO 97 HD2 0.37 0.30 0.18 -0.04 3.68 4.49 1uwwA1 PRO 97 HD3 0.34 0.06 -0.23 -0.04 3.65 3.79 1uwwA1 VAL 98 H -0.31 0.50 0.56 -0.55 8.24 8.44 1uwwA1 VAL 98 HA -0.08 0.18 0.78 -0.75 4.13 4.25 1uwwA1 VAL 98 HB -0.19 0.00 0.04 -0.04 2.12 1.93 1uwwA1 VAL 98 HG13 -0.09 0.00 -0.06 -0.04 0.97 0.78 1uwwA1 VAL 98 HG23 -0.10 -0.00 0.02 -0.04 0.95 0.84 1uwwA1 ARG 99 H -0.35 0.50 0.38 -0.55 8.46 8.44 1uwwA1 ARG 99 HA -0.12 0.12 0.54 -0.75 4.34 4.13 1uwwA1 ARG 99 HB2 -0.13 0.03 0.05 -0.04 1.90 1.80 1uwwA1 ARG 99 HB3 -0.23 0.04 0.19 -0.04 1.80 1.75 1uwwA1 ARG 99 HG2 -0.13 -0.03 -0.23 -0.04 1.67 1.25 1uwwA1 ARG 99 HG3 -0.08 -0.06 0.01 -0.04 1.67 1.50 1uwwA1 ARG 99 HD2 -0.05 -0.08 -0.00 -0.04 3.22 3.05 1uwwA1 ARG 99 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1uwwA1 ALA 100 H -0.09 0.25 -0.17 -0.55 8.40 7.84 1uwwA1 ALA 100 HA -0.23 -0.04 0.22 -0.75 4.34 3.53 1uwwA1 ALA 100 HB3 -0.18 0.05 0.09 -0.04 1.41 1.33 1uwwA1 THR 101 H -0.04 0.06 0.09 -0.55 8.28 7.83 1uwwA1 THR 101 HA 0.03 0.30 0.99 -0.75 4.39 4.95 1uwwA1 THR 101 HB 0.01 0.03 0.13 -0.04 4.32 4.46 1uwwA1 THR 101 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1uwwA1 GLU 102 H 0.06 0.06 0.14 -0.55 8.60 8.31 1uwwA1 GLU 102 HA 0.10 0.13 0.61 -0.75 4.29 4.38 1uwwA1 GLU 102 HB2 0.06 0.00 0.12 -0.04 2.09 2.24 1uwwA1 GLU 102 HB3 0.05 0.13 -0.24 -0.04 1.99 1.89 1uwwA1 GLU 102 HG2 0.04 -0.22 -0.08 -0.04 2.34 2.04 1uwwA1 GLU 102 HG3 0.07 0.19 -0.17 -0.04 2.34 2.39 1uwwA1 GLY 103 H 0.10 0.11 0.16 -0.55 8.43 8.25 1uwwA1 GLY 103 HA2 0.09 0.08 0.33 -0.51 4.01 4.01 1uwwA1 GLY 103 HA3 0.17 0.17 0.28 -0.51 4.01 4.11 1uwwA1 ALA 104 H 0.16 0.55 0.17 -0.55 8.40 8.73 1uwwA1 ALA 104 HA -0.36 0.07 0.78 -0.75 4.34 4.08 1uwwA1 ALA 104 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.27 1uwwA1 ASN 106 HA 0.01 -0.08 0.29 -0.75 4.76 4.23 1uwwA1 ASN 106 HB2 0.12 0.02 0.02 -0.04 2.88 3.01 1uwwA1 ASN 106 HB3 0.10 -0.01 -0.18 -0.04 2.79 2.66 1uwwA1 ASN 106 HD21 0.04 -0.04 -0.09 -0.04 7.03 6.90 1uwwA1 ASN 106 HD22 0.10 0.03 -0.10 -0.04 7.74 7.72 1uwwA1 ILE 107 H 0.02 0.70 0.33 -0.55 8.25 8.76 1uwwA1 ILE 107 HA -0.25 0.43 1.04 -0.75 4.18 4.64 1uwwA1 ILE 107 HB -0.03 -0.07 0.19 -0.04 1.89 1.94 1uwwA1 ILE 107 HG12 -0.21 0.06 -0.08 -0.04 1.49 1.21 1uwwA1 ILE 107 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.09 1uwwA1 ILE 107 HG23 -0.37 -0.01 -0.16 -0.04 0.93 0.35 1uwwA1 ILE 107 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.46 1uwwA1 ASN 108 H -0.27 0.60 0.39 -0.55 8.53 8.71 1uwwA1 ASN 108 HA -0.04 0.15 0.93 -0.75 4.76 5.05 1uwwA1 ASN 108 HB2 -0.14 0.01 0.06 -0.04 2.88 2.77 1uwwA1 ASN 108 HB3 0.06 0.02 -0.02 -0.04 2.79 2.80 1uwwA1 ASN 108 HD21 0.15 -0.07 -0.10 -0.04 7.03 6.97 1uwwA1 ASN 108 HD22 0.11 0.08 -0.04 -0.04 7.74 7.84 1uwwA1 LEU 109 H -0.09 0.25 0.17 -0.55 8.37 8.16 1uwwA1 LEU 109 HA -0.29 0.21 0.93 -0.75 4.35 4.44 1uwwA1 LEU 109 HB2 -0.13 0.03 -0.12 -0.04 1.64 1.37 1uwwA1 LEU 109 HB3 -0.13 -0.06 0.10 -0.04 1.64 1.52 1uwwA1 LEU 109 HG -0.60 0.00 -0.36 -0.04 1.64 0.65 1uwwA1 LEU 109 HD13 -0.33 0.02 -0.10 -0.04 0.93 0.48 1uwwA1 LEU 109 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 1uwwA1 VAL 110 H -0.47 0.35 0.27 -0.55 8.24 7.84 1uwwA1 VAL 110 HA -0.50 0.22 1.09 -0.75 4.13 4.18 1uwwA1 VAL 110 HB -0.55 0.01 0.08 -0.04 2.12 1.61 1uwwA1 VAL 110 HG13 -1.54 0.01 -0.06 -0.04 0.97 -0.66 1uwwA1 VAL 110 HG23 -0.37 -0.03 -0.24 -0.04 0.95 0.27 1uwwA1 PHE 111 H -0.28 0.51 0.34 -0.55 8.34 8.35 1uwwA1 PHE 111 HA -0.22 0.39 0.75 -0.75 4.62 4.79 1uwwA1 PHE 111 HB2 -0.12 -0.08 0.01 -0.04 3.15 2.91 1uwwA1 PHE 111 HB3 -0.12 0.02 0.11 -0.04 3.06 3.03 1uwwA1 PHE 111 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.11 1uwwA1 PHE 111 HE2 0.03 -0.02 -0.18 -0.04 7.38 7.16 1uwwA1 PHE 111 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 1uwwA1 GLN 112 H -0.04 0.43 0.14 -0.55 8.47 8.44 1uwwA1 GLN 112 HA 0.02 0.13 0.45 -0.75 4.36 4.20 1uwwA1 GLN 112 HB2 -0.14 -0.09 0.15 -0.04 2.15 2.03 1uwwA1 GLN 112 HB3 0.15 -0.01 0.09 -0.04 2.02 2.20 1uwwA1 GLN 112 HG2 -0.06 0.19 -0.31 -0.04 2.40 2.18 1uwwA1 GLN 112 HG3 -0.16 -0.04 -0.28 -0.04 2.39 1.87 1uwwA1 GLN 112 HE21 0.26 -0.13 0.01 -0.04 6.97 7.07 1uwwA1 GLN 112 HE22 0.36 0.61 0.16 -0.04 7.69 8.78 1uwwA1 PRO 113 HA -0.12 0.22 0.45 -0.51 4.44 4.48 1uwwA1 PRO 113 HB2 -0.10 -0.21 -0.02 -0.04 2.28 1.91 1uwwA1 PRO 113 HB3 -0.10 0.16 0.01 -0.04 2.02 2.05 1uwwA1 PRO 113 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.93 1uwwA1 PRO 113 HG3 -0.04 0.07 -0.07 -0.04 2.03 1.96 1uwwA1 PRO 113 HD2 0.00 0.17 -0.28 -0.04 3.68 3.53 1uwwA1 PRO 113 HD3 0.02 0.08 -0.25 -0.04 3.65 3.45 1uwwA1 PRO 114 HA -1.46 0.08 0.45 -0.51 4.44 3.00 1uwwA1 PRO 114 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.09 1uwwA1 PRO 114 HB3 -0.22 0.04 0.10 -0.04 2.02 1.90 1uwwA1 PRO 114 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1uwwA1 PRO 114 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1uwwA1 PRO 114 HD2 -0.12 0.09 0.20 -0.04 3.68 3.80 1uwwA1 PRO 114 HD3 -0.12 0.31 0.20 -0.04 3.65 4.00 1uwwA1 THR 115 H -0.16 0.12 -0.31 -0.55 8.28 7.37 1uwwA1 THR 115 HA -0.10 0.14 0.62 -0.75 4.39 4.30 1uwwA1 THR 115 HB -0.06 0.03 0.10 -0.04 4.32 4.35 1uwwA1 THR 115 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.12 1uwwA1 ASN 116 H -0.13 0.35 -0.36 -0.55 8.53 7.84 1uwwA1 ASN 116 HA -0.02 0.21 0.70 -0.75 4.76 4.90 1uwwA1 ASN 116 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 1uwwA1 ASN 116 HB3 0.01 -0.03 0.12 -0.04 2.79 2.84 1uwwA1 ASN 116 HD21 0.07 -0.07 0.07 -0.04 7.03 7.06 1uwwA1 ASN 116 HD22 0.09 0.15 0.12 -0.04 7.74 8.06 1uwwA1 GLY 117 H -0.06 0.23 -0.19 -0.55 8.43 7.85 1uwwA1 GLY 117 HA2 0.14 0.00 0.27 -0.51 4.01 3.91 1uwwA1 GLY 117 HA3 0.12 0.07 0.20 -0.51 4.01 3.89 1uwwA1 TYR 118 H -0.19 0.26 -0.50 -0.55 8.29 7.31 1uwwA1 TYR 118 HA 0.06 -0.01 -0.29 -0.75 4.56 3.56 1uwwA1 TYR 118 HB2 0.14 0.17 -0.04 -0.04 3.06 3.28 1uwwA1 TYR 118 HB3 0.11 -0.03 0.11 -0.04 2.98 3.14 1uwwA1 TYR 118 HD2 0.05 0.06 -0.23 -0.04 7.15 6.98 1uwwA1 TYR 118 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 1uwwA1 TRP 119 H 0.21 0.38 -0.37 -0.55 7.97 7.65 1uwwA1 TRP 119 HA 0.08 0.21 0.67 -0.75 4.62 4.83 1uwwA1 TRP 119 HB2 0.10 0.11 -0.23 -0.04 3.23 3.16 1uwwA1 TRP 119 HB3 0.07 -0.05 0.01 -0.04 3.23 3.22 1uwwA1 TRP 119 HD1 0.07 -0.06 -0.28 -0.04 7.22 6.91 1uwwA1 TRP 119 HE1 0.11 -0.05 -0.15 -0.04 10.20 10.07 1uwwA1 TRP 119 HE3 0.10 0.14 0.05 -0.04 7.59 7.84 1uwwA1 TRP 119 HZ2 0.48 -0.04 -0.09 -0.04 7.44 7.75 1uwwA1 TRP 119 HZ3 0.13 -0.03 -0.05 -0.04 7.13 7.13 1uwwA1 TRP 119 HH2 0.38 -0.02 -0.08 -0.04 7.19 7.43 1uwwA1 VAL 120 H -0.21 0.69 0.32 -0.55 8.24 8.50 1uwwA1 VAL 120 HA 0.10 0.13 0.50 -0.75 4.13 4.12 1uwwA1 VAL 120 HB 0.06 -0.06 0.02 -0.04 2.12 2.10 1uwwA1 VAL 120 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 1uwwA1 VAL 120 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 1uwwA1 GLN 121 H 0.06 0.22 0.13 -0.55 8.47 8.33 1uwwA1 GLN 121 HA -0.16 0.25 1.11 -0.75 4.36 4.81 1uwwA1 GLN 121 HB2 0.14 -0.03 -0.23 -0.04 2.15 1.99 1uwwA1 GLN 121 HB3 0.17 -0.05 -0.03 -0.04 2.02 2.07 1uwwA1 GLN 121 HG2 0.12 0.26 -0.18 -0.04 2.40 2.56 1uwwA1 GLN 121 HG3 0.05 0.06 -0.02 -0.04 2.39 2.43 1uwwA1 GLN 121 HE21 0.43 -0.05 -0.08 -0.04 6.97 7.23 1uwwA1 GLN 121 HE22 0.27 0.05 -0.09 -0.04 7.69 7.89 1uwwA1 ALA 122 H -0.05 0.54 0.25 -0.55 8.40 8.59 1uwwA1 ALA 122 HA 0.06 0.05 0.54 -0.75 4.34 4.24 1uwwA1 ALA 122 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1uwwA1 PRO 123 HA 0.07 0.10 0.37 -0.51 4.44 4.46 1uwwA1 PRO 123 HB2 0.04 -0.01 0.02 -0.04 2.28 2.28 1uwwA1 PRO 123 HB3 0.05 0.02 0.13 -0.04 2.02 2.17 1uwwA1 PRO 123 HG2 0.04 -0.04 0.09 -0.04 2.03 2.07 1uwwA1 PRO 123 HG3 0.03 0.13 0.05 -0.04 2.03 2.21 1uwwA1 PRO 123 HD2 0.05 0.12 0.19 -0.04 3.68 3.99 1uwwA1 PRO 123 HD3 0.05 0.18 0.16 -0.04 3.65 4.00 1uwwA1 LYS 124 H 0.05 0.09 -0.18 -0.55 8.42 7.82 1uwwA1 LYS 124 HA 0.04 0.11 0.72 -0.75 4.32 4.44 1uwwA1 LYS 124 HB2 0.06 -0.08 0.14 -0.04 1.87 1.95 1uwwA1 LYS 124 HB3 0.04 0.10 0.01 -0.04 1.79 1.90 1uwwA1 LYS 124 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 1uwwA1 LYS 124 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.26 1uwwA1 LYS 124 HD2 0.06 -0.04 0.07 -0.04 1.69 1.74 1uwwA1 LYS 124 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 1uwwA1 LYS 124 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1uwwA1 LYS 124 HE3 0.03 0.02 0.00 -0.04 2.99 3.01 1uwwA1 THR 125 H 0.04 0.11 0.18 -0.55 8.28 8.07 1uwwA1 THR 125 HA 0.06 0.19 0.67 -0.75 4.39 4.55 1uwwA1 THR 125 HB 0.03 -0.07 0.09 -0.04 4.32 4.32 1uwwA1 THR 125 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 1uwwA1 TYR 126 H 0.10 0.61 0.31 -0.55 8.29 8.76 1uwwA1 TYR 126 HA -0.05 0.11 0.84 -0.75 4.56 4.71 1uwwA1 TYR 126 HB2 -0.08 0.04 0.06 -0.04 3.06 3.03 1uwwA1 TYR 126 HB3 -0.12 -0.00 0.16 -0.04 2.98 2.98 1uwwA1 TYR 126 HD2 -0.11 0.03 -0.17 -0.04 7.15 6.86 1uwwA1 TYR 126 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.64 1uwwA1 THR 127 H -0.50 0.23 0.13 -0.55 8.28 7.59 1uwwA1 THR 127 HA -0.11 0.17 0.81 -0.75 4.39 4.50 1uwwA1 THR 127 HB -0.18 -0.01 0.05 -0.04 4.32 4.14 1uwwA1 THR 127 HG23 -0.11 -0.00 -0.18 -0.04 1.22 0.89 1uwwA1 ILE 128 H -0.18 0.28 0.20 -0.55 8.25 8.00 1uwwA1 ILE 128 HA -0.30 0.14 0.82 -0.75 4.18 4.09 1uwwA1 ILE 128 HB -0.36 0.03 0.08 -0.04 1.89 1.59 1uwwA1 ILE 128 HG12 -0.58 0.03 -0.11 -0.04 1.49 0.78 1uwwA1 ILE 128 HG13 -0.05 -0.03 -0.29 -0.04 1.21 0.80 1uwwA1 ILE 128 HG23 -0.64 -0.01 -0.28 -0.04 0.93 -0.03 1uwwA1 ILE 128 HD13 -0.17 0.01 -0.14 -0.04 0.88 0.54 1uwwA1 ASN 129 H -0.18 0.23 0.05 -0.55 8.53 8.08 1uwwA1 ASN 129 HA -0.21 0.17 0.76 -0.75 4.76 4.73 1uwwA1 ASN 129 HB2 -0.10 0.07 -0.04 -0.04 2.88 2.77 1uwwA1 ASN 129 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.81 1uwwA1 ASN 129 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 1uwwA1 ASN 129 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1uwwA1 PHE 130 H -0.16 0.61 0.26 -0.55 8.34 8.50 1uwwA1 PHE 130 HA -0.00 0.07 0.28 -0.75 4.62 4.22 1uwwA1 PHE 130 HB2 0.05 0.14 -0.32 -0.04 3.15 2.97 1uwwA1 PHE 130 HB3 0.04 -0.06 -0.15 -0.04 3.06 2.85 1uwwA1 PHE 130 HD2 0.05 0.04 -0.26 -0.04 7.28 7.07 1uwwA1 PHE 130 HE2 0.05 0.06 -0.08 -0.04 7.38 7.36 1uwwA1 PHE 130 HZ -0.15 0.07 -0.11 -0.04 7.32 7.09 1uwwA1 ASP 131 H 0.07 0.14 -0.37 -0.55 8.40 7.69 1uwwA1 ASP 131 HA 0.08 0.20 0.55 -0.75 4.63 4.71 1uwwA1 ASP 131 HB2 0.04 -0.01 -0.03 -0.04 2.71 2.66 1uwwA1 ASP 131 HB3 0.04 0.02 0.09 -0.04 2.70 2.82 1uwwA1 GLU 132 H 0.04 0.47 -0.47 -0.55 8.60 8.10 1uwwA1 GLU 132 HA 0.04 0.18 0.82 -0.75 4.29 4.58 1uwwA1 GLU 132 HB2 0.03 0.11 0.07 -0.04 2.09 2.25 1uwwA1 GLU 132 HB3 0.03 -0.02 0.13 -0.04 1.99 2.10 1uwwA1 GLU 132 HG2 0.01 -0.13 -0.25 -0.04 2.34 1.93 1uwwA1 GLU 132 HG3 -0.00 0.00 -0.03 -0.04 2.34 2.27 1uwwA1 LEU 133 H 0.06 0.33 -0.32 -0.55 8.37 7.90 1uwwA1 LEU 133 HA 0.04 0.06 0.38 -0.75 4.35 4.08 1uwwA1 LEU 133 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1uwwA1 LEU 133 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.36 1uwwA1 LEU 133 HG 0.08 0.03 0.04 -0.04 1.64 1.75 1uwwA1 LEU 133 HD13 -0.07 0.02 0.01 -0.04 0.93 0.84 1uwwA1 LEU 133 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.43 1uwwA1 GLU 134 H 0.08 0.12 -0.31 -0.55 8.60 7.94 1uwwA1 GLU 134 HA 0.13 0.10 0.36 -0.75 4.29 4.11 1uwwA1 GLU 134 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 1uwwA1 GLU 134 HB3 0.07 -0.00 0.05 -0.04 1.99 2.07 1uwwA1 GLU 134 HG2 0.05 0.01 -0.11 -0.04 2.34 2.25 1uwwA1 GLU 134 HG3 0.04 -0.00 -0.04 -0.04 2.34 2.30 1uwwA1 GLU 135 H 0.07 0.23 -0.44 -0.55 8.60 7.91 1uwwA1 GLU 135 HA 0.04 0.13 0.69 -0.75 4.29 4.39 1uwwA1 GLU 135 HB2 0.04 0.10 0.07 -0.04 2.09 2.25 1uwwA1 GLU 135 HB3 0.03 -0.03 0.06 -0.04 1.99 2.00 1uwwA1 GLU 135 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1uwwA1 GLU 135 HG3 0.02 0.02 -0.01 -0.04 2.34 2.34 1uwwA1 ALA 136 H 0.11 0.26 -0.27 -0.55 8.40 7.95 1uwwA1 ALA 136 HA -0.01 0.02 0.55 -0.75 4.34 4.15 1uwwA1 ALA 136 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 1uwwA1 ASN 137 H -0.12 0.11 0.21 -0.55 8.53 8.18 1uwwA1 ASN 137 HA -0.03 0.07 0.66 -0.75 4.76 4.71 1uwwA1 ASN 137 HB2 -0.15 0.15 0.28 -0.04 2.88 3.12 1uwwA1 ASN 137 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.74 1uwwA1 ASN 137 HD21 -0.09 -0.02 0.06 -0.04 7.03 6.94 1uwwA1 ASN 137 HD22 -0.18 0.03 0.09 -0.04 7.74 7.64 1uwwA1 GLN 138 H -0.05 0.26 0.27 -0.55 8.47 8.40 1uwwA1 GLN 138 HA -0.13 0.29 0.80 -0.75 4.36 4.57 1uwwA1 GLN 138 HB2 -0.65 -0.06 -0.24 -0.04 2.15 1.16 1uwwA1 GLN 138 HB3 -0.32 0.09 -0.41 -0.04 2.02 1.33 1uwwA1 GLN 138 HG2 -0.08 0.17 -0.06 -0.04 2.40 2.38 1uwwA1 GLN 138 HG3 -0.15 -0.09 -0.31 -0.04 2.39 1.80 1uwwA1 GLN 138 HE21 0.06 -0.05 -0.10 -0.04 6.97 6.84 1uwwA1 GLN 138 HE22 0.09 0.18 -0.09 -0.04 7.69 7.82 1uwwA1 VAL 139 H -0.15 0.61 0.21 -0.55 8.24 8.35 1uwwA1 VAL 139 HA -0.09 0.11 0.69 -0.75 4.13 4.09 1uwwA1 VAL 139 HB -0.09 -0.01 0.12 -0.04 2.12 2.10 1uwwA1 VAL 139 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.81 1uwwA1 VAL 139 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.72 1uwwA1 ASN 140 H -0.09 0.18 0.07 -0.55 8.53 8.15 1uwwA1 ASN 140 HA -0.07 0.04 0.33 -0.75 4.76 4.31 1uwwA1 ASN 140 HB2 -0.08 0.07 -0.20 -0.04 2.88 2.63 1uwwA1 ASN 140 HB3 -0.06 0.04 0.19 -0.04 2.79 2.92 1uwwA1 ASN 140 HD21 -0.04 0.00 -0.00 -0.04 7.03 6.95 1uwwA1 ASN 140 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.64 1uwwA1 GLY 141 H -0.20 0.05 -0.26 -0.55 8.43 7.47 1uwwA1 GLY 141 HA2 -0.18 0.01 0.24 -0.51 4.01 3.57 1uwwA1 GLY 141 HA3 -0.06 0.13 0.45 -0.51 4.01 4.02 1uwwA1 LEU 142 H -0.19 0.41 -0.35 -0.55 8.37 7.69 1uwwA1 LEU 142 HA 0.00 0.29 0.94 -0.75 4.35 4.83 1uwwA1 LEU 142 HB2 -0.15 0.03 0.01 -0.04 1.64 1.49 1uwwA1 LEU 142 HB3 -0.15 -0.05 0.16 -0.04 1.64 1.56 1uwwA1 LEU 142 HG -0.02 0.06 -0.30 -0.04 1.64 1.34 1uwwA1 LEU 142 HD13 -0.26 0.03 -0.19 -0.04 0.93 0.46 1uwwA1 LEU 142 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.24 1uwwA1 TYR 143 H 0.28 0.72 0.31 -0.55 8.29 9.05 1uwwA1 TYR 143 HA 0.00 0.25 0.87 -0.75 4.56 4.93 1uwwA1 TYR 143 HB2 0.20 -0.06 0.18 -0.04 3.06 3.34 1uwwA1 TYR 143 HB3 0.01 0.01 -0.04 -0.04 2.98 2.92 1uwwA1 TYR 143 HD2 0.07 0.17 -0.06 -0.04 7.15 7.30 1uwwA1 TYR 143 HE2 0.07 0.14 -0.08 -0.04 6.85 6.94 1uwwA1 HIS 144 H -0.02 0.70 0.28 -0.55 8.41 8.83 1uwwA1 HIS 144 HA -0.21 0.21 0.89 -0.75 4.63 4.76 1uwwA1 HIS 144 HB2 0.13 -0.03 -0.15 -0.04 3.26 3.17 1uwwA1 HIS 144 HB3 -0.08 -0.03 0.06 -0.04 3.20 3.11 1uwwA1 HIS 144 HD2 -0.55 0.14 -0.06 -0.04 6.97 6.45 1uwwA1 HIS 144 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.61 1uwwA1 TYR 145 H 0.13 0.84 0.40 -0.55 8.29 9.11 1uwwA1 TYR 145 HA -0.06 0.10 0.91 -0.75 4.56 4.76 1uwwA1 TYR 145 HB2 0.14 0.03 0.09 -0.04 3.06 3.29 1uwwA1 TYR 145 HB3 0.11 -0.01 -0.08 -0.04 2.98 2.96 1uwwA1 TYR 145 HD2 0.11 0.08 -0.10 -0.04 7.15 7.21 1uwwA1 TYR 145 HE2 0.07 -0.01 -0.12 -0.04 6.85 6.75 1uwwA1 GLU 146 H -0.08 0.17 0.08 -0.55 8.60 8.22 1uwwA1 GLU 146 HA -0.15 0.17 0.81 -0.75 4.29 4.36 1uwwA1 GLU 146 HB2 -0.11 -0.03 0.21 -0.04 2.09 2.12 1uwwA1 GLU 146 HB3 -0.13 0.03 0.04 -0.04 1.99 1.90 1uwwA1 GLU 146 HG2 -0.42 -0.04 -0.12 -0.04 2.34 1.71 1uwwA1 GLU 146 HG3 -0.19 -0.01 -0.00 -0.04 2.34 2.11 1uwwA1 VAL 147 H -0.43 0.52 0.18 -0.55 8.24 7.96 1uwwA1 VAL 147 HA -1.21 0.02 0.51 -0.75 4.13 2.70 1uwwA1 VAL 147 HB -1.68 0.03 0.11 -0.04 2.12 0.53 1uwwA1 VAL 147 HG13 -0.96 -0.00 -0.16 -0.04 0.97 -0.20 1uwwA1 VAL 147 HG23 -0.77 0.01 -0.11 -0.04 0.95 0.04 1uwwA1 LYS 148 H -0.34 0.22 0.14 -0.55 8.42 7.89 1uwwA1 LYS 148 HA -0.12 0.21 0.83 -0.75 4.32 4.48 1uwwA1 LYS 148 HB2 -0.17 0.05 -0.16 -0.04 1.87 1.54 1uwwA1 LYS 148 HB3 -0.09 -0.02 0.13 -0.04 1.79 1.77 1uwwA1 LYS 148 HG2 -0.35 -0.06 -0.19 -0.04 1.46 0.83 1uwwA1 LYS 148 HG3 -0.34 0.01 -0.08 -0.04 1.46 1.01 1uwwA1 LYS 148 HD2 -0.29 0.02 -0.06 -0.04 1.69 1.32 1uwwA1 LYS 148 HD3 -0.32 -0.02 -0.03 -0.04 1.68 1.27 1uwwA1 LYS 148 HE2 -1.17 -0.05 -0.06 -0.04 2.99 1.67 1uwwA1 LYS 148 HE3 -1.39 0.01 -0.10 -0.04 2.99 1.48 1uwwA1 ILE 149 H 0.06 0.78 0.27 -0.55 8.25 8.81 1uwwA1 ILE 149 HA 0.12 0.16 0.94 -0.75 4.18 4.64 1uwwA1 ILE 149 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 1uwwA1 ILE 149 HG12 0.04 0.10 -0.07 -0.04 1.49 1.52 1uwwA1 ILE 149 HG13 -0.10 -0.13 -0.40 -0.04 1.21 0.54 1uwwA1 ILE 149 HG23 0.04 0.03 -0.10 -0.04 0.93 0.85 1uwwA1 ILE 149 HD13 -0.04 -0.00 -0.17 -0.04 0.88 0.62 1uwwA1 ASN 150 H 0.14 0.19 0.16 -0.55 8.53 8.48 1uwwA1 ASN 150 HA -0.12 0.18 0.66 -0.75 4.76 4.73 1uwwA1 ASN 150 HB2 0.14 0.05 0.13 -0.04 2.88 3.15 1uwwA1 ASN 150 HB3 0.04 -0.02 0.21 -0.04 2.79 2.99 1uwwA1 ASN 150 HD21 -0.12 -0.00 0.02 -0.04 7.03 6.88 1uwwA1 ASN 150 HD22 0.03 0.03 0.03 -0.04 7.74 7.78 1uwwA1 VAL 151 H -0.06 0.54 0.35 -0.55 8.24 8.52 1uwwA1 VAL 151 HA 0.08 0.17 0.90 -0.75 4.13 4.53 1uwwA1 VAL 151 HB 0.17 0.01 -0.04 -0.04 2.12 2.21 1uwwA1 VAL 151 HG13 0.26 0.02 -0.21 -0.04 0.97 1.01 1uwwA1 VAL 151 HG23 0.20 0.03 -0.43 -0.04 0.95 0.71 1uwwA1 ARG 152 H -0.13 0.36 0.22 -0.55 8.46 8.35 1uwwA1 ARG 152 HA -0.05 0.17 0.54 -0.75 4.34 4.24 1uwwA1 ARG 152 HB2 -0.15 0.00 0.24 -0.04 1.90 1.95 1uwwA1 ARG 152 HB3 -0.14 -0.06 0.14 -0.04 1.80 1.69 1uwwA1 ARG 152 HG2 -0.07 -0.05 0.01 -0.04 1.67 1.52 1uwwA1 ARG 152 HG3 -0.05 -0.01 -0.12 -0.04 1.67 1.45 1uwwA1 ARG 152 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.10 1uwwA1 ARG 152 HD3 -0.04 0.04 0.11 -0.04 3.22 3.28 1uwwA1 ASP 153 H -0.03 0.03 -0.44 -0.55 8.40 7.42 1uwwA1 ASP 153 HA -0.01 0.12 0.29 -0.75 4.63 4.29 1uwwA1 ASP 153 HB2 0.01 0.04 0.01 -0.04 2.71 2.72 1uwwA1 ASP 153 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 1uwwA1 ILE 154 H 0.01 0.40 -0.62 -0.55 8.25 7.49 1uwwA1 ILE 154 HA 0.03 0.05 0.71 -0.75 4.18 4.23 1uwwA1 ILE 154 HB 0.03 0.16 0.10 -0.04 1.89 2.13 1uwwA1 ILE 154 HG12 0.07 0.14 -0.13 -0.04 1.49 1.54 1uwwA1 ILE 154 HG13 0.07 -0.07 -0.02 -0.04 1.21 1.15 1uwwA1 ILE 154 HG23 0.05 -0.05 -0.18 -0.04 0.93 0.71 1uwwA1 ILE 154 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 1uwwA1 THR 155 H 0.02 0.19 0.19 -0.55 8.28 8.13 1uwwA1 THR 155 HA -0.00 0.22 0.49 -0.75 4.39 4.35 1uwwA1 THR 155 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1uwwA1 THR 155 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 1uwwA1 ASN 156 H 0.02 0.04 -0.14 -0.55 8.53 7.91 1uwwA1 ASN 156 HA 0.00 0.17 0.65 -0.75 4.76 4.83 1uwwA1 ASN 156 HB2 0.04 -0.04 0.10 -0.04 2.88 2.95 1uwwA1 ASN 156 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 1uwwA1 ASN 156 HD21 0.03 -0.01 0.01 -0.04 7.03 7.03 1uwwA1 ASN 156 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 1uwwA1 ILE 157 H -0.01 0.31 -0.49 -0.55 8.25 7.51 1uwwA1 ILE 157 HA -0.04 0.11 0.46 -0.75 4.18 3.95 1uwwA1 ILE 157 HB -0.10 -0.03 0.10 -0.04 1.89 1.81 1uwwA1 ILE 157 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 1uwwA1 ILE 157 HG13 -0.07 0.04 -0.34 -0.04 1.21 0.80 1uwwA1 ILE 157 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1uwwA1 ILE 157 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.62 1uwwA1 GLN 158 H -0.07 0.05 0.12 -0.55 8.47 8.03 1uwwA1 GLN 158 HA -0.05 0.30 0.76 -0.75 4.36 4.62 1uwwA1 GLN 158 HB2 -0.05 -0.09 0.04 -0.04 2.15 2.00 1uwwA1 GLN 158 HB3 -0.05 -0.08 0.14 -0.04 2.02 1.99 1uwwA1 GLN 158 HG2 -0.03 0.11 -0.02 -0.04 2.40 2.42 1uwwA1 GLN 158 HG3 -0.04 0.01 -0.38 -0.04 2.39 1.94 1uwwA1 GLN 158 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1uwwA1 GLN 158 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.66 1uwwA1 ASP 159 H -0.06 0.19 0.13 -0.55 8.40 8.11 1uwwA1 ASP 159 HA -0.11 0.18 0.35 -0.75 4.63 4.29 1uwwA1 ASP 159 HB2 -0.06 -0.06 0.08 -0.04 2.71 2.63 1uwwA1 ASP 159 HB3 -0.09 -0.10 -0.01 -0.04 2.70 2.47 1uwwA1 ASP 160 H -0.07 0.02 -0.27 -0.55 8.40 7.53 1uwwA1 ASP 160 HA -0.10 0.22 0.84 -0.75 4.63 4.84 1uwwA1 ASP 160 HB2 -0.06 0.03 0.10 -0.04 2.71 2.74 1uwwA1 ASP 160 HB3 -0.06 -0.01 -0.03 -0.04 2.70 2.56 1uwwA1 THR 161 H -0.10 0.28 -0.30 -0.55 8.28 7.62 1uwwA1 THR 161 HA -0.08 0.01 0.42 -0.75 4.39 3.99 1uwwA1 THR 161 HB -0.12 0.11 0.11 -0.04 4.32 4.38 1uwwA1 THR 161 HG23 -0.09 0.05 -0.15 -0.04 1.22 0.99 1uwwA1 LEU 162 H -0.08 0.08 0.21 -0.55 8.37 8.03 1uwwA1 LEU 162 HA -0.10 0.18 0.57 -0.75 4.35 4.25 1uwwA1 LEU 162 HB2 -0.07 -0.04 0.22 -0.04 1.64 1.71 1uwwA1 LEU 162 HB3 -0.06 -0.05 0.09 -0.04 1.64 1.58 1uwwA1 LEU 162 HG -0.06 0.09 0.10 -0.04 1.64 1.74 1uwwA1 LEU 162 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.92 1uwwA1 LEU 162 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1uwwA1 LEU 163 H -0.12 0.67 0.34 -0.55 8.37 8.70 1uwwA1 LEU 163 HA -0.13 0.07 0.48 -0.75 4.35 4.03 1uwwA1 LEU 163 HB2 -0.17 0.02 -0.07 -0.04 1.64 1.38 1uwwA1 LEU 163 HB3 -0.22 -0.02 -0.00 -0.04 1.64 1.36 1uwwA1 LEU 163 HG -0.27 0.27 -0.00 -0.04 1.64 1.60 1uwwA1 LEU 163 HD13 -0.88 -0.03 -0.25 -0.04 0.93 -0.27 1uwwA1 LEU 163 HD23 -0.29 -0.02 -0.16 -0.04 0.89 0.38 1uwwA1 ARG 164 H -0.10 0.03 -0.01 -0.55 8.46 7.82 1uwwA1 ARG 164 HA -0.12 -0.03 0.37 -0.75 4.34 3.81 1uwwA1 ARG 164 HB2 -0.12 -0.05 -0.22 -0.04 1.90 1.46 1uwwA1 ARG 164 HB3 -0.26 0.23 0.07 -0.04 1.80 1.79 1uwwA1 ARG 164 HG2 -0.56 -0.02 -0.19 -0.04 1.67 0.86 1uwwA1 ARG 164 HG3 -0.04 -0.09 -0.01 -0.04 1.67 1.50 1uwwA1 ARG 164 HD2 0.16 -0.06 -0.03 -0.04 3.22 3.26 1uwwA1 ARG 164 HD3 0.05 0.00 0.00 -0.04 3.22 3.24 1uwwA1 ASN 165 H -0.28 0.62 0.15 -0.55 8.53 8.47 1uwwA1 ASN 165 HA -0.36 0.31 0.53 -0.75 4.76 4.49 1uwwA1 ASN 165 HB2 -1.00 -0.01 -0.09 -0.04 2.88 1.74 1uwwA1 ASN 165 HB3 -2.17 0.01 -0.14 -0.04 2.79 0.45 1uwwA1 ASN 165 HD21 -0.22 0.03 -0.07 -0.04 7.03 6.73 1uwwA1 ASN 165 HD22 -0.33 -0.01 -0.06 -0.04 7.74 7.31 1uwwA1 ILE 168 HA -0.28 0.09 0.42 -0.75 4.18 3.65 1uwwA1 ILE 168 HB -0.08 -0.10 0.04 -0.04 1.89 1.71 1uwwA1 ILE 168 HG12 -0.16 -0.02 -0.02 -0.04 1.49 1.25 1uwwA1 ILE 168 HG13 0.04 0.00 -0.00 -0.04 1.21 1.21 1uwwA1 ILE 168 HG23 -0.67 0.00 -0.18 -0.04 0.93 0.04 1uwwA1 ILE 168 HD13 -0.44 -0.01 -0.10 -0.04 0.88 0.28 1uwwA1 ILE 169 H -0.41 0.52 0.33 -0.55 8.25 8.14 1uwwA1 ILE 169 HA -0.21 0.27 0.91 -0.75 4.18 4.40 1uwwA1 ILE 169 HB -0.69 -0.12 0.15 -0.04 1.89 1.19 1uwwA1 ILE 169 HG12 -0.42 0.05 -0.10 -0.04 1.49 0.98 1uwwA1 ILE 169 HG13 -0.40 0.02 -0.16 -0.04 1.21 0.64 1uwwA1 ILE 169 HG23 -1.13 0.01 -0.15 -0.04 0.93 -0.38 1uwwA1 ILE 169 HD13 -1.06 -0.02 -0.10 -0.04 0.88 -0.34 1uwwA1 PHE 170 H 0.15 0.68 0.18 -0.55 8.34 8.80 1uwwA1 PHE 170 HA 0.02 0.14 0.79 -0.75 4.62 4.81 1uwwA1 PHE 170 HB2 0.17 0.00 0.19 -0.04 3.15 3.47 1uwwA1 PHE 170 HB3 0.23 -0.03 -0.02 -0.04 3.06 3.20 1uwwA1 PHE 170 HD2 -0.05 0.10 -0.16 -0.04 7.28 7.13 1uwwA1 PHE 170 HE2 -0.51 -0.02 -0.15 -0.04 7.38 6.66 1uwwA1 PHE 170 HZ -0.16 -0.03 -0.15 -0.04 7.32 6.93 1uwwA1 ALA 171 H 0.08 0.88 0.25 -0.55 8.40 9.06 1uwwA1 ALA 171 HA 0.18 0.01 0.64 -0.75 4.34 4.42 1uwwA1 ALA 171 HB3 0.19 0.03 0.06 -0.04 1.41 1.64 1uwwA1 ASP 172 H -0.07 0.11 0.20 -0.55 8.40 8.09 1uwwA1 ASP 172 HA -0.32 0.07 0.62 -0.75 4.63 4.25 1uwwA1 ASP 172 HB2 -1.41 0.06 0.12 -0.04 2.71 1.44 1uwwA1 ASP 172 HB3 -0.25 0.01 0.15 -0.04 2.70 2.57 1uwwA1 VAL 173 H 0.02 0.59 0.26 -0.55 8.24 8.56 1uwwA1 VAL 173 HA 0.02 0.18 0.81 -0.75 4.13 4.38 1uwwA1 VAL 173 HB 0.03 -0.18 0.19 -0.04 2.12 2.13 1uwwA1 VAL 173 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 1uwwA1 VAL 173 HG23 0.04 0.08 -0.47 -0.04 0.95 0.55 1uwwA1 GLU 174 H 0.00 0.24 -0.07 -0.55 8.60 8.23 1uwwA1 GLU 174 HA 0.03 0.11 0.31 -0.75 4.29 3.98 1uwwA1 GLU 174 HB2 0.04 0.06 -0.15 -0.04 2.09 2.00 1uwwA1 GLU 174 HB3 0.04 -0.01 0.19 -0.04 1.99 2.16 1uwwA1 GLU 174 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1uwwA1 GLU 174 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1uwwA1 SER 175 H 0.05 0.05 -0.16 -0.55 8.46 7.85 1uwwA1 SER 175 HA 0.15 0.25 0.63 -0.75 4.49 4.77 1uwwA1 SER 175 HB2 0.31 0.03 0.19 -0.04 3.95 4.44 1uwwA1 SER 175 HB3 0.35 0.08 0.08 -0.04 3.93 4.39 1uwwA1 ASP 176 H 0.04 0.14 0.14 -0.55 8.40 8.18 1uwwA1 ASP 176 HA 0.07 0.32 0.69 -0.75 4.63 4.96 1uwwA1 ASP 176 HB2 -0.02 0.04 0.11 -0.04 2.71 2.81 1uwwA1 ASP 176 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 1uwwA1 PHE 177 H 0.16 0.03 -0.11 -0.55 8.34 7.86 1uwwA1 PHE 177 HA -0.35 0.24 0.44 -0.75 4.62 4.19 1uwwA1 PHE 177 HB2 -0.72 -0.05 0.09 -0.04 3.15 2.42 1uwwA1 PHE 177 HB3 0.05 -0.02 0.05 -0.04 3.06 3.10 1uwwA1 PHE 177 HD2 -0.71 -0.05 -0.14 -0.04 7.28 6.34 1uwwA1 PHE 177 HE2 -0.47 0.02 -0.20 -0.04 7.38 6.70 1uwwA1 PHE 177 HZ -0.22 0.04 -0.44 -0.04 7.32 6.66 1uwwA1 ALA 178 H -0.95 0.58 0.51 -0.55 8.40 7.99 1uwwA1 ALA 178 HA -0.82 0.28 0.80 -0.75 4.34 3.85 1uwwA1 ALA 178 HB3 -0.32 -0.01 0.12 -0.04 1.41 1.16 1uwwA1 GLY 179 H -0.62 0.68 0.40 -0.55 8.43 8.34 1uwwA1 GLY 179 HA2 -0.27 0.00 0.39 -0.51 4.01 3.62 1uwwA1 GLY 179 HA3 -0.40 0.11 0.82 -0.51 4.01 4.02 1uwwA1 ARG 180 H -0.07 0.53 0.30 -0.55 8.46 8.67 1uwwA1 ARG 180 HA -0.23 0.22 1.06 -0.75 4.34 4.64 1uwwA1 ARG 180 HB2 -0.14 -0.07 0.03 -0.04 1.90 1.68 1uwwA1 ARG 180 HB3 -0.10 0.00 0.14 -0.04 1.80 1.80 1uwwA1 ARG 180 HG2 -1.28 0.03 -0.19 -0.04 1.67 0.19 1uwwA1 ARG 180 HG3 -0.50 0.11 -0.03 -0.04 1.67 1.21 1uwwA1 ARG 180 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.02 1uwwA1 ARG 180 HD3 -0.42 0.00 -0.12 -0.04 3.22 2.64 1uwwA1 VAL 181 H -0.66 0.66 0.44 -0.55 8.24 8.12 1uwwA1 VAL 181 HA -0.29 0.25 0.98 -0.75 4.13 4.32 1uwwA1 VAL 181 HB -0.63 0.05 0.15 -0.04 2.12 1.65 1uwwA1 VAL 181 HG13 -0.19 -0.02 -0.20 -0.04 0.97 0.53 1uwwA1 VAL 181 HG23 -1.53 0.01 -0.10 -0.04 0.95 -0.71 1uwwA1 PHE 182 H -0.18 0.51 0.35 -0.55 8.34 8.46 1uwwA1 PHE 182 HA -0.18 0.36 0.97 -0.75 4.62 5.03 1uwwA1 PHE 182 HB2 0.09 -0.12 -0.07 -0.04 3.15 3.02 1uwwA1 PHE 182 HB3 -0.06 0.03 -0.17 -0.04 3.06 2.82 1uwwA1 PHE 182 HD2 -0.12 0.05 -0.35 -0.04 7.28 6.83 1uwwA1 PHE 182 HE2 -0.09 -0.03 -0.25 -0.04 7.38 6.97 1uwwA1 PHE 182 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.04 1uwwA1 VAL 183 H 0.01 0.73 0.32 -0.55 8.24 8.76 1uwwA1 VAL 183 HA 0.34 0.34 1.02 -0.75 4.13 5.08 1uwwA1 VAL 183 HB -0.14 -0.02 0.13 -0.04 2.12 2.04 1uwwA1 VAL 183 HG13 -0.36 -0.02 -0.16 -0.04 0.97 0.40 1uwwA1 VAL 183 HG23 0.26 -0.01 -0.18 -0.04 0.95 0.98 1uwwA1 ASP 184 H 0.28 0.66 0.34 -0.55 8.40 9.13 1uwwA1 ASP 184 HA 0.38 0.11 0.88 -0.75 4.63 5.25 1uwwA1 ASP 184 HB2 0.24 -0.01 -0.28 -0.04 2.71 2.62 1uwwA1 ASP 184 HB3 0.25 -0.06 -0.05 -0.04 2.70 2.80 1uwwA1 ASN 185 H 0.18 0.26 0.33 -0.55 8.53 8.75 1uwwA1 ASN 185 HA 0.05 0.07 0.32 -0.75 4.76 4.44 1uwwA1 ASN 185 HB2 0.11 0.01 -0.10 -0.04 2.88 2.87 1uwwA1 ASN 185 HB3 0.07 -0.01 0.09 -0.04 2.79 2.90 1uwwA1 ASN 185 HD21 0.10 0.05 -0.08 -0.04 7.03 7.05 1uwwA1 ASN 185 HD22 0.12 -0.01 -0.16 -0.04 7.74 7.65 1uwwA1 VAL 186 H 0.02 0.21 0.09 -0.55 8.24 8.01 1uwwA1 VAL 186 HA 0.09 0.34 0.74 -0.75 4.13 4.55 1uwwA1 VAL 186 HB -0.00 -0.11 0.16 -0.04 2.12 2.13 1uwwA1 VAL 186 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1uwwA1 VAL 186 HG23 -0.42 0.01 -0.07 -0.04 0.95 0.43 1uwwA1 ARG 187 H 0.04 0.64 0.44 -0.55 8.46 9.02 1uwwA1 ARG 187 HA 0.02 -0.01 0.59 -0.75 4.34 4.18 1uwwA1 ARG 187 HB2 0.09 0.09 0.11 -0.04 1.90 2.15 1uwwA1 ARG 187 HB3 0.05 -0.03 -0.18 -0.04 1.80 1.60 1uwwA1 ARG 187 HG2 0.06 0.23 -0.11 -0.04 1.67 1.80 1uwwA1 ARG 187 HG3 0.07 -0.10 -0.30 -0.04 1.67 1.30 1uwwA1 ARG 187 HD2 0.05 -0.05 -0.10 -0.04 3.22 3.08 1uwwA1 ARG 187 HD3 0.05 -0.04 -0.10 -0.04 3.22 3.09 1uwwA1 PHE 188 H 0.24 0.11 0.16 -0.55 8.34 8.30 1uwwA1 PHE 188 HA 0.09 0.30 1.09 -0.75 4.62 5.35 1uwwA1 PHE 188 HB2 0.04 -0.04 0.13 -0.04 3.15 3.23 1uwwA1 PHE 188 HB3 0.04 -0.01 0.03 -0.04 3.06 3.08 1uwwA1 PHE 188 HD2 0.04 -0.01 -0.05 -0.04 7.28 7.22 1uwwA1 PHE 188 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.15 1uwwA1 PHE 188 HZ -0.17 -0.04 -0.26 -0.04 7.32 6.81 1uwwA1 GLU 189 H 0.25 0.60 0.32 -0.55 8.60 9.21 1uwwA1 GLU 189 HA 0.13 0.11 0.50 -0.75 4.29 4.28 1uwwA1 GLU 189 HB2 0.09 -0.07 0.15 -0.04 2.09 2.22 1uwwA1 GLU 189 HB3 0.10 0.12 -0.13 -0.04 1.99 2.04 1uwwA1 GLU 189 HG2 0.12 -0.03 -0.18 -0.04 2.34 2.20 1uwwA1 GLU 189 HG3 0.15 0.08 -0.17 -0.04 2.34 2.36 1uwwA1 GLY 190 H 0.10 0.17 0.14 -0.55 8.43 8.30 1uwwA1 GLY 190 HA2 0.09 -0.02 0.47 -0.51 4.01 4.05 1uwwA1 GLY 190 HA3 0.08 0.11 0.34 -0.51 4.01 4.02 1uwwA1 ALA 191 H 0.09 0.13 0.11 -0.55 8.40 8.18 1uwwA1 ALA 191 HA 0.39 0.24 0.77 -0.75 4.34 5.00 1uwwA1 ALA 191 HB3 0.13 0.02 0.09 -0.04 1.41 1.61