============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 18 1.000 38.360 8.493 23.287 -99.200 -91.000 TRP 21 1.040 35.126 11.270 17.266 -99.200 -91.000 TRP6 21 1.020 36.311 12.343 18.995 -99.200 -91.000 PHE 22 1.000 42.694 9.450 20.457 -99.200 -91.000 HIS 32 0.900 39.830 18.420 13.923 -99.200 -91.000 TRP 41 1.040 37.338 10.956 28.432 -99.200 -91.000 TRP6 41 1.020 36.450 8.812 27.901 -99.200 -91.000 TRP 50 1.040 23.794 14.232 20.772 -99.200 -91.000 TRP6 50 1.020 21.812 14.163 19.509 -99.200 -91.000 TYR 53 0.840 22.164 23.425 24.476 -99.200 -91.000 PHE 57 1.000 29.538 17.624 15.044 -99.200 -91.000 TYR 58 0.840 22.674 12.910 14.406 -99.200 -91.000 TYR 59 0.840 30.340 8.488 17.055 -99.200 -91.000 PHE 73 1.000 22.038 20.479 13.258 -99.200 -91.000 PHE 75 1.000 23.285 23.727 20.456 -99.200 -91.000 PHE 80 1.000 33.522 33.694 15.649 -99.200 -91.000 PHE 84 1.000 28.604 31.744 14.069 -99.200 -91.000 HIS 87 0.900 21.761 32.081 17.662 -99.200 -91.000 TRP 92 1.040 30.244 19.680 6.056 -99.200 -91.000 TRP6 92 1.020 28.945 21.664 6.117 -99.200 -91.000 HIS 98 0.900 36.127 6.231 2.859 -99.200 -91.000 HIS 113 0.900 15.583 13.868 13.573 -99.200 -91.000 HIS 114 0.900 17.595 22.048 14.009 -99.200 -91.000 PHE 143 1.000 23.934 26.218 6.738 -99.200 -91.000 TYR 146 0.840 25.421 36.289 9.829 -99.200 -91.000 PHE 151 1.000 38.059 30.165 15.206 -99.200 -91.000 HIS 156 0.900 37.925 30.704 9.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3juwA1 ARG 5 HA -0.11 -0.07 0.17 -0.75 4.34 3.58 3juwA1 ARG 5 HB2 -0.52 -0.01 -0.04 -0.04 1.90 1.29 3juwA1 ARG 5 HB3 -0.62 0.03 -0.08 -0.04 1.80 1.09 3juwA1 ARG 5 HG2 -0.28 0.02 -0.01 -0.04 1.67 1.36 3juwA1 ARG 5 HG3 -0.17 -0.04 0.01 -0.04 1.67 1.43 3juwA1 ARG 5 HD2 -0.47 -0.03 -0.07 -0.04 3.22 2.61 3juwA1 ARG 5 HD3 -1.28 0.03 -0.09 -0.04 3.22 1.85 3juwA1 GLN 6 H -0.02 0.09 0.07 -0.55 8.47 8.06 3juwA1 GLN 6 HA -0.01 0.01 0.28 -0.75 4.36 3.89 3juwA1 GLN 6 HB2 0.07 -0.03 0.09 -0.04 2.15 2.24 3juwA1 GLN 6 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 3juwA1 GLN 6 HG2 0.07 -0.05 -0.02 -0.04 2.40 2.35 3juwA1 GLN 6 HG3 -0.00 0.18 -0.21 -0.04 2.39 2.32 3juwA1 GLN 6 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 3juwA1 GLN 6 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 3juwA1 VAL 7 H -0.01 0.08 0.25 -0.55 8.24 8.01 3juwA1 VAL 7 HA 0.06 0.24 0.87 -0.75 4.13 4.55 3juwA1 VAL 7 HB 0.01 -0.08 0.17 -0.04 2.12 2.17 3juwA1 VAL 7 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 3juwA1 VAL 7 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 3juwA1 LEU 8 H 0.05 0.64 0.38 -0.55 8.37 8.89 3juwA1 LEU 8 HA -0.03 0.15 0.92 -0.75 4.35 4.63 3juwA1 LEU 8 HB2 -0.13 -0.04 0.05 -0.04 1.64 1.47 3juwA1 LEU 8 HB3 -0.09 -0.02 0.06 -0.04 1.64 1.55 3juwA1 LEU 8 HG -0.07 0.14 -0.21 -0.04 1.64 1.46 3juwA1 LEU 8 HD13 -0.38 -0.01 -0.05 -0.04 0.93 0.45 3juwA1 LEU 8 HD23 -0.29 0.02 -0.09 -0.04 0.89 0.48 3juwA1 LYS 9 H -0.02 0.22 0.19 -0.55 8.42 8.26 3juwA1 LYS 9 HA -0.01 0.22 1.11 -0.75 4.32 4.88 3juwA1 LYS 9 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 3juwA1 LYS 9 HB3 -0.00 0.09 0.04 -0.04 1.79 1.88 3juwA1 LYS 9 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 3juwA1 LYS 9 HG3 0.00 -0.02 -0.37 -0.04 1.46 1.03 3juwA1 LYS 9 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 3juwA1 LYS 9 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.58 3juwA1 LYS 9 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 3juwA1 LYS 9 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 3juwA1 THR 10 H -0.02 0.69 0.30 -0.55 8.28 8.70 3juwA1 THR 10 HA -0.02 0.27 0.88 -0.75 4.39 4.77 3juwA1 THR 10 HB -0.03 -0.06 0.17 -0.04 4.32 4.36 3juwA1 THR 10 HG23 -0.05 0.06 -0.20 -0.04 1.22 0.99 3juwA1 ASP 11 H -0.01 0.17 0.12 -0.55 8.40 8.12 3juwA1 ASP 11 HA -0.01 0.09 0.38 -0.75 4.63 4.34 3juwA1 ASP 11 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 3juwA1 ASP 11 HB3 -0.01 0.02 0.01 -0.04 2.70 2.69 3juwA1 ARG 12 H -0.01 -0.03 -0.36 -0.55 8.46 7.50 3juwA1 ARG 12 HA -0.01 0.26 0.91 -0.75 4.34 4.75 3juwA1 ARG 12 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 3juwA1 ARG 12 HB3 -0.01 -0.00 0.10 -0.04 1.80 1.85 3juwA1 ARG 12 HG2 -0.00 0.07 -0.13 -0.04 1.67 1.57 3juwA1 ARG 12 HG3 -0.01 -0.09 -0.27 -0.04 1.67 1.26 3juwA1 ARG 12 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3juwA1 ARG 12 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 3juwA1 LEU 13 H -0.01 0.19 -0.07 -0.55 8.37 7.94 3juwA1 LEU 13 HA -0.01 0.33 0.96 -0.75 4.35 4.88 3juwA1 LEU 13 HB2 -0.02 -0.13 -0.14 -0.04 1.64 1.31 3juwA1 LEU 13 HB3 -0.00 0.10 -0.20 -0.04 1.64 1.49 3juwA1 LEU 13 HG -0.02 -0.09 -0.52 -0.04 1.64 0.97 3juwA1 LEU 13 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3juwA1 LEU 13 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 3juwA1 VAL 14 H 0.01 0.78 0.31 -0.55 8.24 8.80 3juwA1 VAL 14 HA 0.01 0.19 0.90 -0.75 4.13 4.47 3juwA1 VAL 14 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 3juwA1 VAL 14 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 3juwA1 VAL 14 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 3juwA1 LEU 15 H 0.02 0.83 0.23 -0.55 8.37 8.91 3juwA1 LEU 15 HA 0.11 0.31 0.88 -0.75 4.35 4.89 3juwA1 LEU 15 HB2 -0.09 -0.06 0.16 -0.04 1.64 1.60 3juwA1 LEU 15 HB3 -0.14 0.03 -0.01 -0.04 1.64 1.47 3juwA1 LEU 15 HG -0.06 -0.02 -0.30 -0.04 1.64 1.22 3juwA1 LEU 15 HD13 -0.20 -0.00 -0.12 -0.04 0.93 0.57 3juwA1 LEU 15 HD23 -0.03 -0.00 -0.31 -0.04 0.89 0.52 3juwA1 GLU 16 H 0.22 0.54 0.23 -0.55 8.60 9.05 3juwA1 GLU 16 HA 0.11 0.23 0.97 -0.75 4.29 4.84 3juwA1 GLU 16 HB2 0.10 -0.04 -0.06 -0.04 2.09 2.05 3juwA1 GLU 16 HB3 0.24 -0.06 0.08 -0.04 1.99 2.20 3juwA1 GLU 16 HG2 0.08 0.22 -0.32 -0.04 2.34 2.28 3juwA1 GLU 16 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 3juwA1 PRO 17 HA -0.60 0.14 0.49 -0.51 4.44 3.96 3juwA1 PRO 17 HB2 -0.80 0.01 -0.08 -0.04 2.28 1.37 3juwA1 PRO 17 HB3 -2.06 0.05 -0.04 -0.04 2.02 -0.07 3juwA1 PRO 17 HG2 -0.55 -0.03 -0.26 -0.04 2.03 1.15 3juwA1 PRO 17 HG3 -0.68 0.02 -0.04 -0.04 2.03 1.29 3juwA1 PRO 17 HD2 -0.17 0.10 -0.01 -0.04 3.68 3.55 3juwA1 PRO 17 HD3 0.06 0.24 0.13 -0.04 3.65 4.04 3juwA1 GLN 18 H -0.13 0.59 0.30 -0.55 8.47 8.68 3juwA1 GLN 18 HA -0.99 -0.01 0.22 -0.75 4.36 2.82 3juwA1 GLN 18 HB2 -0.16 0.02 0.04 -0.04 2.15 2.00 3juwA1 GLN 18 HB3 -0.61 -0.05 -0.04 -0.04 2.02 1.28 3juwA1 GLN 18 HG2 -1.29 -0.04 -0.23 -0.04 2.40 0.80 3juwA1 GLN 18 HG3 -0.15 0.08 -0.69 -0.04 2.39 1.59 3juwA1 GLN 18 HE21 0.44 -0.04 -0.12 -0.04 6.97 7.21 3juwA1 GLN 18 HE22 0.22 0.10 -0.30 -0.04 7.69 7.67 3juwA1 SER 19 H 0.01 0.17 0.11 -0.55 8.46 8.21 3juwA1 SER 19 HA -0.14 0.22 0.48 -0.75 4.49 4.29 3juwA1 SER 19 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 3juwA1 SER 19 HB3 -0.17 0.16 -0.16 -0.04 3.93 3.71 3juwA1 ALA 21 HA 0.09 -0.04 0.35 -0.75 4.34 3.99 3juwA1 ALA 21 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 3juwA1 ARG 22 H 0.15 0.47 0.55 -0.55 8.46 9.08 3juwA1 ARG 22 HA 0.05 0.20 1.02 -0.75 4.34 4.85 3juwA1 ARG 22 HB2 -0.43 0.09 0.16 -0.04 1.90 1.67 3juwA1 ARG 22 HB3 -0.28 -0.09 0.22 -0.04 1.80 1.61 3juwA1 ARG 22 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 3juwA1 ARG 22 HG3 0.01 0.03 -0.09 -0.04 1.67 1.59 3juwA1 ARG 22 HD2 -0.62 0.02 -0.01 -0.04 3.22 2.58 3juwA1 ARG 22 HD3 -0.27 -0.02 0.01 -0.04 3.22 2.90 3juwA1 PHE 23 H 0.31 0.24 -0.33 -0.55 8.34 8.01 3juwA1 PHE 23 HA 0.33 0.10 0.19 -0.75 4.62 4.49 3juwA1 PHE 23 HB2 0.13 0.08 -0.03 -0.04 3.15 3.29 3juwA1 PHE 23 HB3 0.36 0.00 0.02 -0.04 3.06 3.40 3juwA1 PHE 23 HD2 0.34 0.02 -0.11 -0.04 7.28 7.49 3juwA1 PHE 23 HE2 0.26 -0.02 -0.25 -0.04 7.38 7.33 3juwA1 PHE 23 HZ -0.47 -0.00 -0.00 -0.04 7.32 6.80 3juwA1 ASP 24 H 0.24 0.17 -0.11 -0.55 8.40 8.16 3juwA1 ASP 24 HA -0.01 0.06 0.42 -0.75 4.63 4.34 3juwA1 ASP 24 HB2 0.10 0.03 0.06 -0.04 2.71 2.86 3juwA1 ASP 24 HB3 0.08 0.03 0.00 -0.04 2.70 2.77 3juwA1 GLN 25 H 0.06 0.18 -0.22 -0.55 8.47 7.94 3juwA1 GLN 25 HA -0.01 0.03 0.38 -0.75 4.36 4.01 3juwA1 GLN 25 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.16 3juwA1 GLN 25 HB3 -0.04 0.15 0.11 -0.04 2.02 2.19 3juwA1 GLN 25 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.33 3juwA1 GLN 25 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.35 3juwA1 GLN 25 HE21 -0.03 0.30 0.15 -0.04 6.97 7.35 3juwA1 GLN 25 HE22 -0.03 -0.16 0.11 -0.04 7.69 7.57 3juwA1 TRP 26 H 0.21 0.39 -0.11 -0.55 7.97 7.91 3juwA1 TRP 26 HA 0.01 0.08 0.44 -0.75 4.62 4.39 3juwA1 TRP 26 HB2 0.04 -0.01 0.05 -0.04 3.23 3.27 3juwA1 TRP 26 HB3 0.09 0.00 0.06 -0.04 3.23 3.34 3juwA1 TRP 26 HD1 0.37 0.01 -0.01 -0.04 7.22 7.56 3juwA1 TRP 26 HE1 0.23 -0.03 -0.07 -0.04 10.20 10.29 3juwA1 TRP 26 HE3 0.11 0.03 -0.09 -0.04 7.59 7.60 3juwA1 TRP 26 HZ2 0.13 -0.01 -0.08 -0.04 7.44 7.44 3juwA1 TRP 26 HZ3 0.41 -0.07 -0.12 -0.04 7.13 7.31 3juwA1 TRP 26 HH2 0.16 -0.03 0.02 -0.04 7.19 7.30 3juwA1 PHE 27 H 0.09 0.53 -0.07 -0.55 8.34 8.33 3juwA1 PHE 27 HA -0.63 0.02 0.50 -0.75 4.62 3.75 3juwA1 PHE 27 HB2 -0.89 -0.01 0.09 -0.04 3.15 2.30 3juwA1 PHE 27 HB3 -0.48 0.04 0.15 -0.04 3.06 2.73 3juwA1 PHE 27 HD2 -0.15 0.02 -0.00 -0.04 7.28 7.11 3juwA1 PHE 27 HE2 0.05 0.02 -0.11 -0.04 7.38 7.31 3juwA1 PHE 27 HZ 0.07 -0.05 -0.15 -0.04 7.32 7.15 3juwA1 ALA 28 H -0.15 0.44 -0.22 -0.55 8.40 7.92 3juwA1 ALA 28 HA -0.37 -0.01 0.33 -0.75 4.34 3.53 3juwA1 ALA 28 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 3juwA1 GLU 30 HA -0.19 -0.15 0.30 -0.75 4.29 3.50 3juwA1 GLU 30 HB2 -0.50 0.12 0.14 -0.04 2.09 1.81 3juwA1 GLU 30 HB3 -0.19 -0.03 0.01 -0.04 1.99 1.74 3juwA1 GLU 30 HG2 -0.89 0.03 0.08 -0.04 2.34 1.53 3juwA1 GLU 30 HG3 -1.78 -0.05 -0.00 -0.04 2.34 0.46 3juwA1 ARG 31 H -0.28 0.48 -1.13 -0.55 8.46 6.97 3juwA1 ARG 31 HA -0.11 0.13 0.54 -0.75 4.34 4.14 3juwA1 ARG 31 HB2 -0.32 0.05 0.08 -0.04 1.90 1.67 3juwA1 ARG 31 HB3 -0.18 -0.09 0.09 -0.04 1.80 1.57 3juwA1 ARG 31 HG2 -0.16 0.04 -0.04 -0.04 1.67 1.48 3juwA1 ARG 31 HG3 -0.60 0.18 -0.06 -0.04 1.67 1.16 3juwA1 ARG 31 HD2 -0.19 -0.03 0.01 -0.04 3.22 2.97 3juwA1 ARG 31 HD3 -0.31 -0.03 -0.05 -0.04 3.22 2.79 3juwA1 GLN 32 H -0.13 0.33 0.18 -0.55 8.47 8.31 3juwA1 GLN 32 HA -0.06 0.12 0.73 -0.75 4.36 4.40 3juwA1 GLN 32 HB2 -0.06 0.01 0.03 -0.04 2.15 2.08 3juwA1 GLN 32 HB3 -0.04 -0.11 0.13 -0.04 2.02 1.96 3juwA1 GLN 32 HG2 -0.07 -0.06 0.02 -0.04 2.40 2.25 3juwA1 GLN 32 HG3 -0.11 0.12 0.02 -0.04 2.39 2.38 3juwA1 GLN 32 HE21 -0.06 -0.06 0.04 -0.04 6.97 6.85 3juwA1 GLN 32 HE22 -0.09 -0.02 0.03 -0.04 7.69 7.57 3juwA1 ARG 33 H -0.07 0.24 -0.43 -0.55 8.46 7.65 3juwA1 ARG 33 HA -0.04 -0.05 0.64 -0.75 4.34 4.13 3juwA1 ARG 33 HB2 -0.08 -0.00 0.02 -0.04 1.90 1.79 3juwA1 ARG 33 HB3 -0.05 0.24 0.12 -0.04 1.80 2.07 3juwA1 ARG 33 HG2 -0.13 -0.05 -0.26 -0.04 1.67 1.20 3juwA1 ARG 33 HG3 -0.10 -0.05 -0.06 -0.04 1.67 1.41 3juwA1 ARG 33 HD2 -0.21 0.01 -0.07 -0.04 3.22 2.90 3juwA1 ARG 33 HD3 -0.60 0.06 -0.04 -0.04 3.22 2.59 3juwA1 ASP 34 H -0.02 0.13 0.12 -0.55 8.40 8.08 3juwA1 ASP 34 HA 0.00 0.10 0.42 -0.75 4.63 4.40 3juwA1 ASP 34 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 3juwA1 ASP 34 HB3 -0.01 -0.04 0.24 -0.04 2.70 2.86 3juwA1 GLU 35 H 0.04 0.29 0.22 -0.55 8.60 8.61 3juwA1 GLU 35 HA 0.04 0.06 0.72 -0.75 4.29 4.37 3juwA1 GLU 35 HB2 0.03 -0.03 -0.39 -0.04 2.09 1.65 3juwA1 GLU 35 HB3 0.21 0.13 -0.22 -0.04 1.99 2.06 3juwA1 GLU 35 HG2 0.03 0.00 0.04 -0.04 2.34 2.38 3juwA1 GLU 35 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.06 3juwA1 ALA 36 H 0.05 0.15 0.14 -0.55 8.40 8.19 3juwA1 ALA 36 HA 0.03 -0.03 0.50 -0.75 4.34 4.08 3juwA1 ALA 36 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3juwA1 GLY 37 H -0.02 0.07 0.14 -0.55 8.43 8.08 3juwA1 GLY 37 HA2 -0.10 -0.00 0.26 -0.51 4.01 3.65 3juwA1 GLY 37 HA3 -0.20 0.16 0.53 -0.51 4.01 3.99 3juwA1 HIS 38 H 0.04 0.16 -0.07 -0.55 8.41 8.00 3juwA1 HIS 38 HA -0.00 0.18 0.96 -0.75 4.63 5.02 3juwA1 HIS 38 HB2 -0.01 0.07 0.14 -0.04 3.26 3.42 3juwA1 HIS 38 HB3 -0.04 0.14 0.13 -0.04 3.20 3.39 3juwA1 HIS 38 HD2 0.02 0.08 -0.34 -0.04 6.97 6.70 3juwA1 HIS 38 HE1 0.07 -0.02 -0.08 -0.04 7.75 7.67 3juwA1 ARG 39 H 0.09 0.34 0.30 -0.55 8.46 8.64 3juwA1 ARG 39 HA -0.01 0.22 0.54 -0.75 4.34 4.34 3juwA1 ARG 39 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 3juwA1 ARG 39 HB3 0.01 0.17 0.13 -0.04 1.80 2.07 3juwA1 ARG 39 HG2 0.04 0.06 -0.11 -0.04 1.67 1.61 3juwA1 ARG 39 HG3 0.02 -0.03 -0.23 -0.04 1.67 1.39 3juwA1 ARG 39 HD2 0.00 0.05 -0.08 -0.04 3.22 3.16 3juwA1 ARG 39 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.03 3juwA1 ASP 40 H 0.02 -0.10 -0.53 -0.55 8.40 7.24 3juwA1 ASP 40 HA 0.03 0.30 0.84 -0.75 4.63 5.05 3juwA1 ASP 40 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 3juwA1 ASP 40 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 3juwA1 LEU 41 H 0.06 0.43 -0.30 -0.55 8.37 8.02 3juwA1 LEU 41 HA 0.07 -0.04 0.59 -0.75 4.35 4.22 3juwA1 LEU 41 HB2 0.14 0.22 0.05 -0.04 1.64 2.01 3juwA1 LEU 41 HB3 0.23 0.08 -0.17 -0.04 1.64 1.75 3juwA1 LEU 41 HG 0.15 -0.12 -0.22 -0.04 1.64 1.41 3juwA1 LEU 41 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 3juwA1 LEU 41 HD23 0.08 0.04 0.01 -0.04 0.89 0.98 3juwA1 THR 42 H 0.09 0.06 0.15 -0.55 8.28 8.03 3juwA1 THR 42 HA 0.13 0.22 0.62 -0.75 4.39 4.61 3juwA1 THR 42 HB 0.06 -0.05 0.18 -0.04 4.32 4.47 3juwA1 THR 42 HG23 0.05 0.06 0.07 -0.04 1.22 1.36 3juwA1 GLU 43 H 0.10 0.18 0.14 -0.55 8.60 8.48 3juwA1 GLU 43 HA -0.45 0.19 0.36 -0.75 4.29 3.63 3juwA1 GLU 43 HB2 0.12 0.09 0.09 -0.04 2.09 2.36 3juwA1 GLU 43 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 3juwA1 GLU 43 HG2 -0.09 -0.03 -0.21 -0.04 2.34 1.98 3juwA1 GLU 43 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 3juwA1 ASP 44 H 0.02 0.07 -0.09 -0.55 8.40 7.85 3juwA1 ASP 44 HA 0.02 0.13 0.51 -0.75 4.63 4.54 3juwA1 ASP 44 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 3juwA1 ASP 44 HB3 0.03 -0.01 0.05 -0.04 2.70 2.72 3juwA1 GLN 45 H 0.08 0.03 -0.32 -0.55 8.47 7.71 3juwA1 GLN 45 HA 0.10 0.07 0.41 -0.75 4.36 4.19 3juwA1 GLN 45 HB2 0.10 0.02 0.10 -0.04 2.15 2.33 3juwA1 GLN 45 HB3 0.09 0.08 0.02 -0.04 2.02 2.16 3juwA1 GLN 45 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 3juwA1 GLN 45 HG3 0.06 -0.10 0.04 -0.04 2.39 2.34 3juwA1 GLN 45 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 3juwA1 GLN 45 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3juwA1 ALA 46 H 0.15 0.40 -0.32 -0.55 8.40 8.08 3juwA1 ALA 46 HA 0.41 0.08 0.35 -0.75 4.34 4.43 3juwA1 ALA 46 HB3 0.25 0.04 0.07 -0.04 1.41 1.73 3juwA1 TRP 47 H 0.30 0.58 -0.11 -0.55 7.97 8.19 3juwA1 TRP 47 HA -0.27 0.01 0.41 -0.75 4.62 4.03 3juwA1 TRP 47 HB2 -0.53 0.03 0.11 -0.04 3.23 2.80 3juwA1 TRP 47 HB3 -0.17 0.07 0.19 -0.04 3.23 3.27 3juwA1 TRP 47 HD1 -0.12 0.02 -0.14 -0.04 7.22 6.93 3juwA1 TRP 47 HE1 -0.12 0.01 -0.05 -0.04 10.20 10.01 3juwA1 TRP 47 HE3 -2.19 -0.00 -0.03 -0.04 7.59 5.33 3juwA1 TRP 47 HZ2 -0.11 0.02 -0.02 -0.04 7.44 7.29 3juwA1 TRP 47 HZ3 -0.28 -0.04 -0.04 -0.04 7.13 6.73 3juwA1 TRP 47 HH2 -0.09 0.02 -0.02 -0.04 7.19 7.06 3juwA1 LEU 48 H 0.19 0.62 -0.12 -0.55 8.37 8.51 3juwA1 LEU 48 HA -0.06 0.03 0.51 -0.75 4.35 4.07 3juwA1 LEU 48 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 3juwA1 LEU 48 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 3juwA1 LEU 48 HG 0.15 0.20 0.07 -0.04 1.64 2.02 3juwA1 LEU 48 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 3juwA1 LEU 48 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 3juwA1 ARG 49 H 0.14 0.51 -0.25 -0.55 8.46 8.30 3juwA1 ARG 49 HA 0.02 0.01 0.49 -0.75 4.34 4.11 3juwA1 ARG 49 HB2 0.15 -0.05 0.11 -0.04 1.90 2.06 3juwA1 ARG 49 HB3 0.35 0.13 0.21 -0.04 1.80 2.44 3juwA1 ARG 49 HG2 0.21 0.03 -0.32 -0.04 1.67 1.55 3juwA1 ARG 49 HG3 0.09 -0.06 -0.01 -0.04 1.67 1.65 3juwA1 ARG 49 HD2 0.57 0.03 -0.01 -0.04 3.22 3.77 3juwA1 ARG 49 HD3 0.37 -0.01 -0.05 -0.04 3.22 3.48 3juwA1 LEU 50 H -0.05 0.57 -0.05 -0.55 8.37 8.29 3juwA1 LEU 50 HA -0.46 0.06 0.55 -0.75 4.35 3.75 3juwA1 LEU 50 HB2 -0.82 0.05 0.07 -0.04 1.64 0.89 3juwA1 LEU 50 HB3 -0.37 0.03 0.08 -0.04 1.64 1.33 3juwA1 LEU 50 HG -0.37 -0.04 -0.13 -0.04 1.64 1.05 3juwA1 LEU 50 HD13 -0.91 0.00 -0.04 -0.04 0.93 -0.05 3juwA1 LEU 50 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 3juwA1 CYS 51 H -0.43 0.66 -0.03 -0.55 8.50 8.15 3juwA1 CYS 51 HA -0.34 -0.00 0.50 -0.75 4.58 3.98 3juwA1 CYS 51 HB2 -0.23 0.09 0.16 -0.04 2.97 2.95 3juwA1 CYS 51 HB3 -0.19 -0.05 -0.00 -0.04 2.97 2.69 3juwA1 ALA 52 H -0.13 0.48 -0.31 -0.55 8.40 7.89 3juwA1 ALA 52 HA -0.05 -0.03 0.42 -0.75 4.34 3.92 3juwA1 ALA 52 HB3 -0.03 0.02 0.14 -0.04 1.41 1.49 3juwA1 ARG 53 H -0.14 0.33 -0.17 -0.55 8.46 7.93 3juwA1 ARG 53 HA -0.02 -0.03 0.35 -0.75 4.34 3.88 3juwA1 ARG 53 HB2 -0.18 0.12 0.16 -0.04 1.90 1.95 3juwA1 ARG 53 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 3juwA1 ARG 53 HG2 -0.18 0.25 0.12 -0.04 1.67 1.83 3juwA1 ARG 53 HG3 -0.31 -0.08 -0.01 -0.04 1.67 1.23 3juwA1 ARG 53 HD2 -0.21 -0.05 -0.01 -0.04 3.22 2.90 3juwA1 ARG 53 HD3 -0.20 0.00 0.02 -0.04 3.22 3.00 3juwA1 GLN 54 H -0.10 0.36 -0.15 -0.55 8.47 8.05 3juwA1 GLN 54 HA 0.14 0.13 0.54 -0.75 4.36 4.42 3juwA1 GLN 54 HB2 -0.13 -0.03 0.14 -0.04 2.15 2.09 3juwA1 GLN 54 HB3 -0.09 0.01 0.10 -0.04 2.02 1.99 3juwA1 GLN 54 HG2 -0.05 -0.05 -0.02 -0.04 2.40 2.24 3juwA1 GLN 54 HG3 -0.04 0.11 0.13 -0.04 2.39 2.55 3juwA1 GLN 54 HE21 -0.08 -0.05 0.04 -0.04 6.97 6.84 3juwA1 GLN 54 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 3juwA1 GLY 55 H -0.04 0.54 -0.08 -0.55 8.43 8.31 3juwA1 GLY 55 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.75 3juwA1 GLY 55 HA3 -0.03 0.02 0.28 -0.51 4.01 3.76 3juwA1 TRP 57 HA 0.05 -0.05 0.27 -0.75 4.62 4.13 3juwA1 TRP 57 HB2 -0.06 0.15 0.16 -0.04 3.23 3.44 3juwA1 TRP 57 HB3 -0.04 -0.06 -0.10 -0.04 3.23 2.99 3juwA1 TRP 57 HD1 -0.09 0.15 0.02 -0.04 7.22 7.26 3juwA1 TRP 57 HE1 -0.19 0.24 0.09 -0.04 10.20 10.31 3juwA1 TRP 57 HE3 0.02 -0.04 -0.15 -0.04 7.59 7.38 3juwA1 TRP 57 HZ2 -0.98 0.07 -0.28 -0.04 7.44 6.21 3juwA1 TRP 57 HZ3 0.09 0.10 -0.15 -0.04 7.13 7.14 3juwA1 TRP 57 HH2 0.03 0.04 -0.06 -0.04 7.19 7.15 3juwA1 ASP 58 H 0.11 0.55 -0.86 -0.55 8.40 7.65 3juwA1 ASP 58 HA 0.05 0.00 0.47 -0.75 4.63 4.40 3juwA1 ASP 58 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 3juwA1 ASP 58 HB3 -0.05 0.10 0.13 -0.04 2.70 2.84 3juwA1 ALA 59 H -0.18 0.51 0.34 -0.55 8.40 8.53 3juwA1 ALA 59 HA -0.30 0.06 0.56 -0.75 4.34 3.90 3juwA1 ALA 59 HB3 -0.72 -0.02 0.09 -0.04 1.41 0.71 3juwA1 TYR 60 H -0.18 0.12 -0.17 -0.55 8.29 7.51 3juwA1 TYR 60 HA -0.18 0.25 0.91 -0.75 4.56 4.78 3juwA1 TYR 60 HB2 -0.48 0.10 -0.03 -0.04 3.06 2.61 3juwA1 TYR 60 HB3 -0.43 -0.00 0.02 -0.04 2.98 2.52 3juwA1 TYR 60 HD2 -0.51 0.08 -0.11 -0.04 7.15 6.57 3juwA1 TYR 60 HE2 -0.27 -0.02 -0.08 -0.04 6.85 6.44 3juwA1 ALA 61 H 0.05 0.39 -0.04 -0.55 8.40 8.26 3juwA1 ALA 61 HA 0.29 0.15 0.36 -0.75 4.34 4.39 3juwA1 ALA 61 HB3 0.12 0.01 0.07 -0.04 1.41 1.56 3juwA1 CYS 62 H -0.13 0.15 -0.35 -0.55 8.50 7.63 3juwA1 CYS 62 HA -0.78 0.07 0.16 -0.75 4.58 3.28 3juwA1 CYS 62 HB2 0.10 -0.07 0.18 -0.04 2.97 3.14 3juwA1 CYS 62 HB3 0.07 0.16 0.01 -0.04 2.97 3.17 3juwA1 GLY 63 H -0.62 0.22 0.16 -0.55 8.43 7.65 3juwA1 GLY 63 HA2 -0.06 0.19 0.34 -0.51 4.01 3.97 3juwA1 GLY 63 HA3 -0.91 0.19 0.69 -0.51 4.01 3.47 3juwA1 PHE 64 H 0.22 0.21 0.23 -0.55 8.34 8.45 3juwA1 PHE 64 HA 0.14 0.05 0.54 -0.75 4.62 4.60 3juwA1 PHE 64 HB2 0.03 0.03 0.12 -0.04 3.15 3.28 3juwA1 PHE 64 HB3 0.02 0.00 -0.13 -0.04 3.06 2.90 3juwA1 PHE 64 HD2 0.07 0.13 -0.27 -0.04 7.28 7.16 3juwA1 PHE 64 HE2 0.07 0.01 -0.42 -0.04 7.38 7.00 3juwA1 PHE 64 HZ 0.03 -0.09 -0.37 -0.04 7.32 6.85 3juwA1 TYR 65 H 0.06 0.65 0.38 -0.55 8.29 8.83 3juwA1 TYR 65 HA 0.03 0.19 0.86 -0.75 4.56 4.89 3juwA1 TYR 65 HB2 -0.02 0.01 0.08 -0.04 3.06 3.08 3juwA1 TYR 65 HB3 0.04 0.01 -0.14 -0.04 2.98 2.85 3juwA1 TYR 65 HD2 0.03 -0.00 -0.26 -0.04 7.15 6.88 3juwA1 TYR 65 HE2 0.18 0.10 0.01 -0.04 6.85 7.10 3juwA1 TYR 66 H 0.00 0.71 0.25 -0.55 8.29 8.70 3juwA1 TYR 66 HA 0.21 0.14 0.90 -0.75 4.56 5.05 3juwA1 TYR 66 HB2 0.10 -0.05 0.11 -0.04 3.06 3.18 3juwA1 TYR 66 HB3 0.13 0.06 -0.03 -0.04 2.98 3.10 3juwA1 TYR 66 HD2 0.16 0.07 -0.00 -0.04 7.15 7.34 3juwA1 TYR 66 HE2 -0.10 -0.03 0.01 -0.04 6.85 6.68 3juwA1 LEU 67 H 0.23 0.62 0.09 -0.55 8.37 8.76 3juwA1 LEU 67 HA 0.10 0.20 0.91 -0.75 4.35 4.81 3juwA1 LEU 67 HB2 0.07 -0.04 -0.08 -0.04 1.64 1.55 3juwA1 LEU 67 HB3 0.04 -0.02 -0.12 -0.04 1.64 1.50 3juwA1 LEU 67 HG 0.11 -0.05 -0.52 -0.04 1.64 1.14 3juwA1 LEU 67 HD13 0.03 -0.01 -0.25 -0.04 0.93 0.66 3juwA1 LEU 67 HD23 0.03 0.00 -0.34 -0.04 0.89 0.55 3juwA1 LEU 68 H 0.07 0.91 0.29 -0.55 8.37 9.08 3juwA1 LEU 68 HA 0.02 0.34 0.75 -0.75 4.35 4.72 3juwA1 LEU 68 HB2 0.04 -0.08 0.00 -0.04 1.64 1.57 3juwA1 LEU 68 HB3 0.02 0.04 -0.07 -0.04 1.64 1.58 3juwA1 LEU 68 HG 0.12 -0.03 -0.38 -0.04 1.64 1.32 3juwA1 LEU 68 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 3juwA1 LEU 68 HD23 -0.01 0.05 -0.15 -0.04 0.89 0.74 3juwA1 ASP 69 H -0.02 0.70 0.21 -0.55 8.40 8.73 3juwA1 ASP 69 HA -0.02 0.24 0.73 -0.75 4.63 4.82 3juwA1 ASP 69 HB2 -0.08 0.12 0.12 -0.04 2.71 2.83 3juwA1 ASP 69 HB3 -0.04 -0.11 0.19 -0.04 2.70 2.70 3juwA1 PRO 70 HA 0.00 0.11 0.20 -0.51 4.44 4.25 3juwA1 PRO 70 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.16 3juwA1 PRO 70 HB3 0.00 0.05 -0.03 -0.04 2.02 2.01 3juwA1 PRO 70 HG2 -0.00 0.05 -0.23 -0.04 2.03 1.81 3juwA1 PRO 70 HG3 -0.00 0.00 -0.33 -0.04 2.03 1.66 3juwA1 PRO 70 HD2 -0.01 0.01 0.16 -0.04 3.68 3.80 3juwA1 PRO 70 HD3 -0.01 0.35 0.30 -0.04 3.65 4.24 3juwA1 VAL 71 H -0.00 0.01 -0.30 -0.55 8.24 7.39 3juwA1 VAL 71 HA 0.00 0.18 0.65 -0.75 4.13 4.21 3juwA1 VAL 71 HB 0.00 -0.08 0.10 -0.04 2.12 2.09 3juwA1 VAL 71 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 3juwA1 VAL 71 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 3juwA1 SER 72 H -0.01 -0.01 -0.02 -0.55 8.46 7.87 3juwA1 SER 72 HA 0.00 0.22 0.56 -0.75 4.49 4.52 3juwA1 SER 72 HB2 0.00 0.03 0.08 -0.04 3.95 4.03 3juwA1 SER 72 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 3juwA1 GLY 73 H -0.01 0.54 -0.09 -0.55 8.43 8.32 3juwA1 GLY 73 HA2 -0.00 0.08 0.28 -0.51 4.01 3.87 3juwA1 GLY 73 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 3juwA1 GLU 74 H -0.02 -0.07 -0.47 -0.55 8.60 7.49 3juwA1 GLU 74 HA -0.02 0.18 0.38 -0.75 4.29 4.08 3juwA1 GLU 74 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 3juwA1 GLU 74 HB3 -0.02 0.06 0.09 -0.04 1.99 2.07 3juwA1 GLU 74 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.33 3juwA1 GLU 74 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 3juwA1 ARG 76 HA -0.08 -0.12 0.18 -0.75 4.34 3.56 3juwA1 ARG 76 HB2 -0.05 0.11 0.05 -0.04 1.90 1.97 3juwA1 ARG 76 HB3 -0.02 -0.09 -0.09 -0.04 1.80 1.55 3juwA1 ARG 76 HG2 -0.17 -0.02 -0.03 -0.04 1.67 1.41 3juwA1 ARG 76 HG3 -0.50 -0.07 -0.01 -0.04 1.67 1.05 3juwA1 ARG 76 HD2 -0.13 0.08 -0.12 -0.04 3.22 3.02 3juwA1 ARG 76 HD3 -0.21 -0.01 -0.04 -0.04 3.22 2.92 3juwA1 GLY 77 H 0.10 0.51 0.33 -0.55 8.43 8.82 3juwA1 GLY 77 HA2 0.13 -0.04 0.35 -0.51 4.01 3.95 3juwA1 GLY 77 HA3 0.12 0.13 0.88 -0.51 4.01 4.62 3juwA1 GLU 78 H 0.19 0.57 0.39 -0.55 8.60 9.21 3juwA1 GLU 78 HA 0.23 0.17 0.74 -0.75 4.29 4.67 3juwA1 GLU 78 HB2 0.48 0.13 0.13 -0.04 2.09 2.79 3juwA1 GLU 78 HB3 0.49 0.04 -0.12 -0.04 1.99 2.36 3juwA1 GLU 78 HG2 0.36 -0.08 0.01 -0.04 2.34 2.59 3juwA1 GLU 78 HG3 0.67 -0.01 -0.25 -0.04 2.34 2.71 3juwA1 ALA 79 H -0.04 0.59 0.35 -0.55 8.40 8.75 3juwA1 ALA 79 HA -0.31 0.24 0.71 -0.75 4.34 4.22 3juwA1 ALA 79 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.31 3juwA1 GLY 80 H -0.56 0.47 0.34 -0.55 8.43 8.13 3juwA1 GLY 80 HA2 -0.68 0.03 0.39 -0.51 4.01 3.24 3juwA1 GLY 80 HA3 -0.46 0.17 0.74 -0.51 4.01 3.95 3juwA1 PHE 81 H 0.02 0.35 -0.17 -0.55 8.34 7.99 3juwA1 PHE 81 HA -0.03 0.35 0.62 -0.75 4.62 4.81 3juwA1 PHE 81 HB2 -0.09 -0.02 -0.07 -0.04 3.15 2.93 3juwA1 PHE 81 HB3 -0.30 -0.01 -0.11 -0.04 3.06 2.60 3juwA1 PHE 81 HD2 -0.05 0.01 -0.21 -0.04 7.28 6.99 3juwA1 PHE 81 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 3juwA1 PHE 81 HZ -0.06 -0.03 -0.26 -0.04 7.32 6.93 3juwA1 GLN 82 H -0.04 0.52 0.36 -0.55 8.47 8.75 3juwA1 GLN 82 HA 0.12 0.18 0.64 -0.75 4.36 4.54 3juwA1 GLN 82 HB2 -0.02 0.00 0.05 -0.04 2.15 2.14 3juwA1 GLN 82 HB3 0.05 0.02 -0.23 -0.04 2.02 1.82 3juwA1 GLN 82 HG2 0.04 0.16 -0.06 -0.04 2.40 2.50 3juwA1 GLN 82 HG3 -0.04 -0.07 -0.33 -0.04 2.39 1.91 3juwA1 GLN 82 HE21 0.01 -0.04 -0.12 -0.04 6.97 6.77 3juwA1 GLN 82 HE22 0.04 0.04 -0.17 -0.04 7.69 7.56 3juwA1 PHE 83 H 0.22 0.29 0.12 -0.55 8.34 8.42 3juwA1 PHE 83 HA -0.11 0.20 0.85 -0.75 4.62 4.80 3juwA1 PHE 83 HB2 -0.07 0.02 0.07 -0.04 3.15 3.13 3juwA1 PHE 83 HB3 -0.22 -0.02 -0.01 -0.04 3.06 2.77 3juwA1 PHE 83 HD2 -0.28 -0.02 -0.26 -0.04 7.28 6.68 3juwA1 PHE 83 HE2 -0.26 0.08 -0.28 -0.04 7.38 6.88 3juwA1 PHE 83 HZ -0.22 0.05 -0.16 -0.04 7.32 6.95 3juwA1 ARG 84 H -0.00 0.25 0.22 -0.55 8.46 8.37 3juwA1 ARG 84 HA 0.03 0.18 0.75 -0.75 4.34 4.55 3juwA1 ARG 84 HB2 -0.00 0.01 -0.04 -0.04 1.90 1.83 3juwA1 ARG 84 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.65 3juwA1 ARG 84 HG2 -0.01 -0.05 -0.67 -0.04 1.67 0.90 3juwA1 ARG 84 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 3juwA1 ARG 84 HD2 0.02 0.14 0.05 -0.04 3.22 3.38 3juwA1 ARG 84 HD3 -0.01 0.04 -0.11 -0.04 3.22 3.10 3juwA1 ARG 85 H -0.01 0.25 0.02 -0.55 8.46 8.17 3juwA1 ARG 85 HA -0.01 0.11 0.95 -0.75 4.34 4.64 3juwA1 ARG 85 HB2 -0.01 0.05 0.17 -0.04 1.90 2.08 3juwA1 ARG 85 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 3juwA1 ARG 85 HG2 0.02 0.07 -0.22 -0.04 1.67 1.50 3juwA1 ARG 85 HG3 0.02 0.03 -0.20 -0.04 1.67 1.48 3juwA1 ARG 85 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3juwA1 ARG 85 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 3juwA1 ARG 86 H -0.15 0.19 -0.15 -0.55 8.46 7.80 3juwA1 ARG 86 HA -0.18 0.17 0.43 -0.75 4.34 4.00 3juwA1 ARG 86 HB2 -0.91 -0.03 -0.05 -0.04 1.90 0.87 3juwA1 ARG 86 HB3 -0.85 0.05 0.04 -0.04 1.80 1.00 3juwA1 ARG 86 HG2 -0.13 0.03 -0.07 -0.04 1.67 1.45 3juwA1 ARG 86 HG3 -0.14 -0.02 -0.09 -0.04 1.67 1.38 3juwA1 ARG 86 HD2 -0.46 0.01 -0.09 -0.04 3.22 2.64 3juwA1 ARG 86 HD3 -0.64 -0.01 -0.05 -0.04 3.22 2.48 3juwA1 GLY 87 H -0.17 -0.03 -0.34 -0.55 8.43 7.34 3juwA1 GLY 87 HA2 -0.05 0.01 0.22 -0.51 4.01 3.67 3juwA1 GLY 87 HA3 -0.11 0.20 0.50 -0.51 4.01 4.10 3juwA1 PHE 88 H -0.15 -0.00 -0.07 -0.55 8.34 7.57 3juwA1 PHE 88 HA -0.03 0.26 0.72 -0.75 4.62 4.82 3juwA1 PHE 88 HB2 -0.02 -0.03 -0.07 -0.04 3.15 2.99 3juwA1 PHE 88 HB3 -0.20 0.04 0.06 -0.04 3.06 2.92 3juwA1 PHE 88 HD2 -0.33 0.06 -0.19 -0.04 7.28 6.78 3juwA1 PHE 88 HE2 -0.26 0.05 -0.14 -0.04 7.38 6.98 3juwA1 PHE 88 HZ -0.79 -0.02 -0.14 -0.04 7.32 6.32 3juwA1 GLY 89 H 0.12 -0.06 -0.24 -0.55 8.43 7.70 3juwA1 GLY 89 HA2 0.11 0.10 0.26 -0.51 4.01 3.96 3juwA1 GLY 89 HA3 0.15 0.26 0.70 -0.51 4.01 4.62 3juwA1 PRO 90 HA 0.14 0.18 0.30 -0.51 4.44 4.55 3juwA1 PRO 90 HB2 0.10 0.11 0.01 -0.04 2.28 2.45 3juwA1 PRO 90 HB3 0.07 0.01 0.07 -0.04 2.02 2.14 3juwA1 PRO 90 HG2 0.09 0.07 0.00 -0.04 2.03 2.15 3juwA1 PRO 90 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 3juwA1 PRO 90 HD2 0.11 0.13 0.17 -0.04 3.68 4.04 3juwA1 PRO 90 HD3 0.08 0.11 0.18 -0.04 3.65 3.99 3juwA1 GLY 91 H 0.17 0.05 -0.27 -0.55 8.43 7.83 3juwA1 GLY 91 HA2 0.05 0.13 0.49 -0.51 4.01 4.17 3juwA1 GLY 91 HA3 0.13 -0.02 0.20 -0.51 4.01 3.81 3juwA1 PHE 92 H 0.33 0.23 -0.49 -0.55 8.34 7.86 3juwA1 PHE 92 HA 0.11 0.25 0.82 -0.75 4.62 5.05 3juwA1 PHE 92 HB2 0.20 -0.00 -0.29 -0.04 3.15 3.01 3juwA1 PHE 92 HB3 0.23 -0.13 -0.16 -0.04 3.06 2.97 3juwA1 PHE 92 HD2 0.24 -0.04 -0.24 -0.04 7.28 7.20 3juwA1 PHE 92 HE2 0.11 0.01 -0.07 -0.04 7.38 7.40 3juwA1 PHE 92 HZ 0.02 -0.06 -0.42 -0.04 7.32 6.82 3juwA1 ASP 93 H 0.33 0.40 0.10 -0.55 8.40 8.67 3juwA1 ASP 93 HA 0.11 0.05 0.59 -0.75 4.63 4.62 3juwA1 ASP 93 HB2 0.10 0.06 -0.03 -0.04 2.71 2.81 3juwA1 ASP 93 HB3 0.05 0.07 0.09 -0.04 2.70 2.86 3juwA1 ASN 94 H 0.00 0.34 0.29 -0.55 8.53 8.62 3juwA1 ASN 94 HA 0.01 -0.06 0.34 -0.75 4.76 4.30 3juwA1 ASN 94 HB2 -0.04 -0.07 -0.34 -0.04 2.88 2.37 3juwA1 ASN 94 HB3 -0.15 0.07 0.24 -0.04 2.79 2.91 3juwA1 ASN 94 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 3juwA1 ASN 94 HD22 -0.05 0.06 0.04 -0.04 7.74 7.75 3juwA1 HIS 95 H -0.08 0.20 -0.18 -0.55 8.41 7.81 3juwA1 HIS 95 HA -0.06 0.20 0.69 -0.75 4.63 4.70 3juwA1 HIS 95 HB2 -0.25 -0.02 -0.12 -0.04 3.26 2.83 3juwA1 HIS 95 HB3 -0.14 0.11 0.00 -0.04 3.20 3.13 3juwA1 HIS 95 HD2 -0.05 -0.13 -0.85 -0.04 6.97 5.90 3juwA1 HIS 95 HE1 -0.01 -0.12 -0.03 -0.04 7.75 7.55 3juwA1 PRO 96 HA -1.18 0.08 0.45 -0.51 4.44 3.28 3juwA1 PRO 96 HB2 -0.45 -0.03 0.03 -0.04 2.28 1.79 3juwA1 PRO 96 HB3 -0.47 0.01 0.01 -0.04 2.02 1.53 3juwA1 PRO 96 HG2 -0.11 0.14 0.07 -0.04 2.03 2.08 3juwA1 PRO 96 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 3juwA1 PRO 96 HD2 0.01 0.27 0.24 -0.04 3.68 4.15 3juwA1 PRO 96 HD3 0.03 0.11 0.14 -0.04 3.65 3.89 3juwA1 GLU 97 H -0.43 0.57 0.44 -0.55 8.60 8.64 3juwA1 GLU 97 HA -0.07 0.21 1.08 -0.75 4.29 4.76 3juwA1 GLU 97 HB2 -0.27 0.05 -0.01 -0.04 2.09 1.82 3juwA1 GLU 97 HB3 -0.14 -0.01 0.17 -0.04 1.99 1.96 3juwA1 GLU 97 HG2 0.00 0.16 -0.30 -0.04 2.34 2.16 3juwA1 GLU 97 HG3 -0.06 -0.06 -0.23 -0.04 2.34 1.95 3juwA1 ALA 98 H 0.16 0.70 0.33 -0.55 8.40 9.04 3juwA1 ALA 98 HA 0.02 0.26 0.60 -0.75 4.34 4.48 3juwA1 ALA 98 HB3 0.29 -0.02 -0.02 -0.04 1.41 1.62 3juwA1 ALA 99 H -0.00 0.55 0.38 -0.55 8.40 8.79 3juwA1 ALA 99 HA -0.33 0.05 0.67 -0.75 4.34 3.97 3juwA1 ALA 99 HB3 0.19 0.01 -0.15 -0.04 1.41 1.41 3juwA1 TRP 100 H -0.46 0.31 0.22 -0.55 7.97 7.50 3juwA1 TRP 100 HA -0.02 0.30 0.97 -0.75 4.62 5.11 3juwA1 TRP 100 HB2 -0.05 -0.01 0.07 -0.04 3.23 3.20 3juwA1 TRP 100 HB3 -0.12 0.07 -0.22 -0.04 3.23 2.91 3juwA1 TRP 100 HD1 -0.01 -0.07 -0.30 -0.04 7.22 6.80 3juwA1 TRP 100 HE1 -0.02 -0.09 -0.08 -0.04 10.20 9.97 3juwA1 TRP 100 HE3 -0.14 0.00 -0.33 -0.04 7.59 7.09 3juwA1 TRP 100 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 3juwA1 TRP 100 HZ3 -0.34 0.06 -0.22 -0.04 7.13 6.59 3juwA1 TRP 100 HH2 -0.26 0.00 -0.14 -0.04 7.19 6.75 3juwA1 ALA 101 H 0.25 0.66 0.36 -0.55 8.40 9.12 3juwA1 ALA 101 HA 0.14 -0.00 0.48 -0.75 4.34 4.20 3juwA1 ALA 101 HB3 0.04 0.04 -0.01 -0.04 1.41 1.45 3juwA1 VAL 102 H 0.12 0.14 0.14 -0.55 8.24 8.10 3juwA1 VAL 102 HA 0.10 0.32 1.05 -0.75 4.13 4.85 3juwA1 VAL 102 HB 0.10 -0.12 0.06 -0.04 2.12 2.11 3juwA1 VAL 102 HG13 0.09 0.11 -0.19 -0.04 0.97 0.95 3juwA1 VAL 102 HG23 0.10 -0.05 -0.18 -0.04 0.95 0.79 3juwA1 ALA 103 H 0.08 0.69 0.16 -0.55 8.40 8.79 3juwA1 ALA 103 HA 0.04 0.03 0.39 -0.75 4.34 4.04 3juwA1 ALA 103 HB3 0.11 0.01 -0.00 -0.04 1.41 1.50 3juwA1 SER 104 H 0.02 0.17 0.16 -0.55 8.46 8.26 3juwA1 SER 104 HA 0.02 0.07 0.35 -0.75 4.49 4.18 3juwA1 SER 104 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 3juwA1 SER 104 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 3juwA1 ALA 105 H -0.01 0.09 -0.14 -0.55 8.40 7.79 3juwA1 ALA 105 HA -0.13 0.07 0.32 -0.75 4.34 3.85 3juwA1 ALA 105 HB3 -0.21 0.01 0.05 -0.04 1.41 1.22 3juwA1 HIS 106 H 0.06 0.46 -0.56 -0.55 8.41 7.82 3juwA1 HIS 106 HA 0.01 0.21 0.84 -0.75 4.63 4.93 3juwA1 HIS 106 HB2 0.02 0.07 0.00 -0.04 3.26 3.32 3juwA1 HIS 106 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 3juwA1 HIS 106 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 3juwA1 HIS 106 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.62 3juwA1 GLN 107 H 0.03 0.41 -0.05 -0.55 8.47 8.31 3juwA1 GLN 107 HA 0.06 -0.07 0.63 -0.75 4.36 4.23 3juwA1 GLN 107 HB2 0.02 0.23 0.16 -0.04 2.15 2.53 3juwA1 GLN 107 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 3juwA1 GLN 107 HG2 0.07 -0.16 0.05 -0.04 2.40 2.31 3juwA1 GLN 107 HG3 0.06 0.21 -0.21 -0.04 2.39 2.41 3juwA1 GLN 107 HE21 0.02 -0.06 0.03 -0.04 6.97 6.92 3juwA1 GLN 107 HE22 0.05 0.39 0.05 -0.04 7.69 8.14 3juwA1 GLY 108 H 0.04 0.04 0.18 -0.55 8.43 8.15 3juwA1 GLY 108 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3juwA1 GLY 108 HA3 0.01 0.20 0.45 -0.51 4.01 4.16 3juwA1 ARG 109 H 0.03 0.02 -0.09 -0.55 8.46 7.86 3juwA1 ARG 109 HA 0.01 0.00 0.98 -0.75 4.34 4.58 3juwA1 ARG 109 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 3juwA1 ARG 109 HB3 0.02 0.00 0.12 -0.04 1.80 1.90 3juwA1 ARG 109 HG2 0.03 0.07 -0.51 -0.04 1.67 1.21 3juwA1 ARG 109 HG3 0.06 0.27 -0.15 -0.04 1.67 1.81 3juwA1 ARG 109 HD2 0.08 0.02 -0.02 -0.04 3.22 3.25 3juwA1 ARG 109 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 3juwA1 GLY 110 H 0.00 0.04 -0.04 -0.55 8.43 7.89 3juwA1 GLY 110 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 3juwA1 GLY 110 HA3 -0.02 0.25 0.56 -0.51 4.01 4.29 3juwA1 LEU 111 H 0.00 0.02 -0.24 -0.55 8.37 7.61 3juwA1 LEU 111 HA -0.03 0.14 0.32 -0.75 4.35 4.03 3juwA1 LEU 111 HB2 0.03 -0.03 0.08 -0.04 1.64 1.67 3juwA1 LEU 111 HB3 0.01 0.07 -0.12 -0.04 1.64 1.55 3juwA1 LEU 111 HG -0.01 0.04 -0.08 -0.04 1.64 1.55 3juwA1 LEU 111 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 3juwA1 LEU 111 HD23 0.03 0.05 -0.00 -0.04 0.89 0.92 3juwA1 ALA 112 H -0.04 -0.01 -0.19 -0.55 8.40 7.61 3juwA1 ALA 112 HA -0.11 0.13 0.20 -0.75 4.34 3.81 3juwA1 ALA 112 HB3 -0.24 0.00 -0.05 -0.04 1.41 1.08 3juwA1 ALA 113 H -0.18 -0.08 -0.28 -0.55 8.40 7.32 3juwA1 ALA 113 HA -0.31 0.13 0.38 -0.75 4.34 3.78 3juwA1 ALA 113 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 3juwA1 GLU 114 H -0.10 0.36 -0.21 -0.55 8.60 8.11 3juwA1 GLU 114 HA -0.07 0.04 0.40 -0.75 4.29 3.90 3juwA1 GLU 114 HB2 -0.05 0.03 0.06 -0.04 2.09 2.10 3juwA1 GLU 114 HB3 -0.05 0.05 0.07 -0.04 1.99 2.01 3juwA1 GLU 114 HG2 -0.05 0.00 -0.20 -0.04 2.34 2.06 3juwA1 GLU 114 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 3juwA1 ALA 115 H -0.10 0.55 -0.18 -0.55 8.40 8.12 3juwA1 ALA 115 HA -0.10 -0.01 0.21 -0.75 4.34 3.69 3juwA1 ALA 115 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.28 3juwA1 GLN 117 HA -0.03 -0.04 0.32 -0.75 4.36 3.85 3juwA1 GLN 117 HB2 -0.07 0.30 0.16 -0.04 2.15 2.50 3juwA1 GLN 117 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 3juwA1 GLN 117 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 3juwA1 GLN 117 HG3 -0.04 0.02 0.05 -0.04 2.39 2.37 3juwA1 GLN 117 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.81 3juwA1 GLN 117 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 3juwA1 ALA 118 H -0.06 0.53 -0.75 -0.55 8.40 7.57 3juwA1 ALA 118 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 3juwA1 ALA 118 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3juwA1 LEU 119 H -0.09 0.63 0.26 -0.55 8.37 8.62 3juwA1 LEU 119 HA -0.00 0.06 0.45 -0.75 4.35 4.10 3juwA1 LEU 119 HB2 -0.16 -0.01 -0.08 -0.04 1.64 1.35 3juwA1 LEU 119 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.49 3juwA1 LEU 119 HG -0.26 0.30 0.07 -0.04 1.64 1.70 3juwA1 LEU 119 HD13 -0.32 -0.02 -0.16 -0.04 0.93 0.39 3juwA1 LEU 119 HD23 -0.85 -0.01 -0.05 -0.04 0.89 -0.06 3juwA1 LEU 120 H 0.08 0.21 -0.28 -0.55 8.37 7.83 3juwA1 LEU 120 HA 0.33 0.05 0.53 -0.75 4.35 4.51 3juwA1 LEU 120 HB2 0.07 0.17 0.08 -0.04 1.64 1.91 3juwA1 LEU 120 HB3 0.09 0.01 -0.03 -0.04 1.64 1.67 3juwA1 LEU 120 HG 0.15 -0.08 -0.08 -0.04 1.64 1.59 3juwA1 LEU 120 HD13 0.11 0.03 -0.01 -0.04 0.93 1.02 3juwA1 LEU 120 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.09 3juwA1 ALA 121 H 0.08 0.47 -0.14 -0.55 8.40 8.26 3juwA1 ALA 121 HA 0.05 0.03 0.43 -0.75 4.34 4.10 3juwA1 ALA 121 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3juwA1 HIS 122 H 0.20 0.47 -0.11 -0.55 8.41 8.43 3juwA1 HIS 122 HA 0.06 0.01 0.44 -0.75 4.63 4.39 3juwA1 HIS 122 HB2 0.06 0.01 0.14 -0.04 3.26 3.44 3juwA1 HIS 122 HB3 0.13 0.11 0.19 -0.04 3.20 3.59 3juwA1 HIS 122 HD2 0.31 0.03 -0.09 -0.04 6.97 7.18 3juwA1 HIS 122 HE1 0.11 -0.03 0.01 -0.04 7.75 7.79 3juwA1 HIS 123 H 0.29 0.44 -0.27 -0.55 8.41 8.32 3juwA1 HIS 123 HA -0.04 0.02 0.39 -0.75 4.63 4.24 3juwA1 HIS 123 HB2 0.07 0.08 0.14 -0.04 3.26 3.51 3juwA1 HIS 123 HB3 -0.01 0.12 0.15 -0.04 3.20 3.42 3juwA1 HIS 123 HD2 -0.36 0.01 0.01 -0.04 6.97 6.58 3juwA1 HIS 123 HE1 -0.20 0.07 -0.10 -0.04 7.75 7.47 3juwA1 ASP 124 H 0.07 0.56 -0.17 -0.55 8.40 8.31 3juwA1 ASP 124 HA -0.08 -0.13 0.45 -0.75 4.63 4.11 3juwA1 ASP 124 HB2 0.01 0.13 0.21 -0.04 2.71 3.01 3juwA1 ASP 124 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 3juwA1 ARG 125 H -0.07 0.46 -0.15 -0.55 8.46 8.15 3juwA1 ARG 125 HA -0.06 -0.00 0.45 -0.75 4.34 3.97 3juwA1 ARG 125 HB2 -0.13 0.18 0.16 -0.04 1.90 2.07 3juwA1 ARG 125 HB3 -0.07 -0.05 -0.03 -0.04 1.80 1.61 3juwA1 ARG 125 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.59 3juwA1 ARG 125 HG3 -0.02 0.07 0.08 -0.04 1.67 1.76 3juwA1 ARG 125 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 3juwA1 ARG 125 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3juwA1 SER 126 H -0.23 0.43 -0.13 -0.55 8.46 7.99 3juwA1 SER 126 HA -0.11 0.06 0.61 -0.75 4.49 4.29 3juwA1 SER 126 HB2 -0.21 0.05 0.22 -0.04 3.95 3.96 3juwA1 SER 126 HB3 -0.09 0.00 0.06 -0.04 3.93 3.86 3juwA1 SER 127 H -0.31 0.47 0.06 -0.55 8.46 8.13 3juwA1 SER 127 HA -0.12 0.18 0.65 -0.75 4.49 4.45 3juwA1 SER 127 HB2 -0.19 -0.05 0.12 -0.04 3.95 3.79 3juwA1 SER 127 HB3 -0.14 0.04 0.03 -0.04 3.93 3.81 3juwA1 GLY 128 H -0.14 0.21 -0.43 -0.55 8.43 7.52 3juwA1 GLY 128 HA2 -0.08 0.09 0.32 -0.51 4.01 3.83 3juwA1 GLY 128 HA3 -0.07 -0.02 0.24 -0.51 4.01 3.65 3juwA1 ARG 129 H -0.16 0.05 -0.12 -0.55 8.46 7.68 3juwA1 ARG 129 HA -0.03 -0.02 0.31 -0.75 4.34 3.84 3juwA1 ARG 129 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 3juwA1 ARG 129 HB3 -0.04 -0.03 -0.66 -0.04 1.80 1.02 3juwA1 ARG 129 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 3juwA1 ARG 129 HG3 -0.03 0.06 0.36 -0.04 1.67 2.02 3juwA1 ARG 129 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.16 3juwA1 ARG 129 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 3juwA1 GLN 130 H -0.04 0.00 -0.02 -0.55 8.47 7.86 3juwA1 GLN 130 HA -0.01 0.13 0.74 -0.75 4.36 4.47 3juwA1 GLN 130 HB2 0.03 0.02 0.11 -0.04 2.15 2.27 3juwA1 GLN 130 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3juwA1 GLN 130 HG2 -0.09 0.06 -0.03 -0.04 2.40 2.30 3juwA1 GLN 130 HG3 0.16 -0.06 -0.02 -0.04 2.39 2.43 3juwA1 GLN 130 HE21 0.14 -0.01 -0.01 -0.04 6.97 7.04 3juwA1 GLN 130 HE22 0.14 -0.05 -0.03 -0.04 7.69 7.71 3juwA1 ARG 131 H -0.01 0.03 0.17 -0.55 8.46 8.10 3juwA1 ARG 131 HA -0.06 0.22 0.66 -0.75 4.34 4.41 3juwA1 ARG 131 HB2 -0.07 -0.01 0.14 -0.04 1.90 1.91 3juwA1 ARG 131 HB3 -0.04 -0.05 0.17 -0.04 1.80 1.83 3juwA1 ARG 131 HG2 -0.17 0.01 -0.21 -0.04 1.67 1.26 3juwA1 ARG 131 HG3 -0.11 0.02 -0.01 -0.04 1.67 1.52 3juwA1 ARG 131 HD2 -0.13 -0.06 -0.03 -0.04 3.22 2.96 3juwA1 ARG 131 HD3 -0.17 -0.00 -0.01 -0.04 3.22 3.00 3juwA1 VAL 132 H -0.09 0.42 0.39 -0.55 8.24 8.42 3juwA1 VAL 132 HA -0.06 0.31 0.94 -0.75 4.13 4.56 3juwA1 VAL 132 HB -0.06 -0.06 0.09 -0.04 2.12 2.05 3juwA1 VAL 132 HG13 0.31 -0.01 -0.12 -0.04 0.97 1.11 3juwA1 VAL 132 HG23 -0.24 0.05 -0.18 -0.04 0.95 0.54 3juwA1 VAL 133 H -0.01 0.64 0.38 -0.55 8.24 8.70 3juwA1 VAL 133 HA 0.26 0.21 1.24 -0.75 4.13 5.08 3juwA1 VAL 133 HB -0.00 -0.01 0.20 -0.04 2.12 2.26 3juwA1 VAL 133 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.69 3juwA1 VAL 133 HG23 -0.73 0.02 -0.16 -0.04 0.95 0.04 3juwA1 ALA 134 H 0.33 0.51 0.30 -0.55 8.40 8.99 3juwA1 ALA 134 HA 0.06 0.16 0.53 -0.75 4.34 4.34 3juwA1 ALA 134 HB3 -0.25 0.00 -0.08 -0.04 1.41 1.04 3juwA1 LEU 135 H 0.04 0.29 0.12 -0.55 8.37 8.28 3juwA1 LEU 135 HA -0.02 0.31 1.01 -0.75 4.35 4.90 3juwA1 LEU 135 HB2 0.18 -0.01 -0.04 -0.04 1.64 1.73 3juwA1 LEU 135 HB3 0.05 -0.00 0.12 -0.04 1.64 1.77 3juwA1 LEU 135 HG 0.02 -0.02 -0.36 -0.04 1.64 1.24 3juwA1 LEU 135 HD13 -0.41 0.04 -0.15 -0.04 0.93 0.38 3juwA1 LEU 135 HD23 -0.38 -0.02 -0.12 -0.04 0.89 0.33 3juwA1 ILE 136 H -0.03 0.56 0.21 -0.55 8.25 8.43 3juwA1 ILE 136 HA -0.04 0.13 0.83 -0.75 4.18 4.36 3juwA1 ILE 136 HB -0.06 -0.02 -0.09 -0.04 1.89 1.69 3juwA1 ILE 136 HG12 -0.27 0.07 -0.14 -0.04 1.49 1.11 3juwA1 ILE 136 HG13 -0.14 -0.10 -0.73 -0.04 1.21 0.21 3juwA1 ILE 136 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 3juwA1 ILE 136 HD13 -0.04 -0.00 -0.24 -0.04 0.88 0.55 3juwA1 ALA 137 H -0.12 0.14 0.14 -0.55 8.40 8.01 3juwA1 ALA 137 HA -0.95 0.17 0.64 -0.75 4.34 3.45 3juwA1 ALA 137 HB3 -0.30 0.01 0.08 -0.04 1.41 1.16 3juwA1 ARG 138 H -0.27 0.62 0.27 -0.55 8.46 8.53 3juwA1 ARG 138 HA -0.09 0.10 0.24 -0.75 4.34 3.83 3juwA1 ARG 138 HB2 -0.08 0.02 -0.05 -0.04 1.90 1.74 3juwA1 ARG 138 HB3 -0.10 0.07 0.02 -0.04 1.80 1.74 3juwA1 ARG 138 HG2 -0.05 -0.02 -0.13 -0.04 1.67 1.42 3juwA1 ARG 138 HG3 -0.05 0.01 -0.25 -0.04 1.67 1.34 3juwA1 ARG 138 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3juwA1 ARG 138 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.09 3juwA1 SER 139 H -0.11 0.10 -0.21 -0.55 8.46 7.68 3juwA1 SER 139 HA -0.04 0.14 0.56 -0.75 4.49 4.39 3juwA1 SER 139 HB2 -0.03 0.03 0.14 -0.04 3.95 4.04 3juwA1 SER 139 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 3juwA1 ASN 140 H -0.07 0.61 -0.64 -0.55 8.53 7.88 3juwA1 ASN 140 HA -0.02 0.16 0.88 -0.75 4.76 5.03 3juwA1 ASN 140 HB2 -0.06 -0.04 0.01 -0.04 2.88 2.75 3juwA1 ASN 140 HB3 -0.06 0.12 0.20 -0.04 2.79 3.01 3juwA1 ASN 140 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 3juwA1 ASN 140 HD22 -0.05 -0.00 0.07 -0.04 7.74 7.71 3juwA1 LEU 141 H -0.01 0.31 -0.14 -0.55 8.37 7.99 3juwA1 LEU 141 HA 0.01 0.10 0.24 -0.75 4.35 3.94 3juwA1 LEU 141 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 3juwA1 LEU 141 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3juwA1 LEU 141 HG -0.01 0.04 -0.01 -0.04 1.64 1.63 3juwA1 LEU 141 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3juwA1 LEU 141 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3juwA1 PRO 142 HA 0.04 0.09 0.37 -0.51 4.44 4.43 3juwA1 PRO 142 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 3juwA1 PRO 142 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 3juwA1 PRO 142 HG2 0.03 0.08 0.07 -0.04 2.03 2.16 3juwA1 PRO 142 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 3juwA1 PRO 142 HD2 0.02 0.06 -0.06 -0.04 3.68 3.65 3juwA1 PRO 142 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 3juwA1 SER 143 H 0.06 0.17 -0.32 -0.55 8.46 7.82 3juwA1 SER 143 HA 0.27 0.01 0.32 -0.75 4.49 4.35 3juwA1 SER 143 HB2 0.07 -0.06 0.08 -0.04 3.95 3.99 3juwA1 SER 143 HB3 0.02 0.20 0.09 -0.04 3.93 4.20 3juwA1 LEU 144 H 0.05 0.51 -0.13 -0.55 8.37 8.26 3juwA1 LEU 144 HA 0.07 0.02 0.36 -0.75 4.35 4.04 3juwA1 LEU 144 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 3juwA1 LEU 144 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 3juwA1 LEU 144 HG -0.01 0.13 -0.07 -0.04 1.64 1.66 3juwA1 LEU 144 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3juwA1 LEU 144 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 3juwA1 ARG 145 H 0.06 0.39 -0.31 -0.55 8.46 8.06 3juwA1 ARG 145 HA 0.05 0.05 0.32 -0.75 4.34 4.01 3juwA1 ARG 145 HB2 0.04 0.10 0.19 -0.04 1.90 2.19 3juwA1 ARG 145 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.74 3juwA1 ARG 145 HG2 0.03 -0.00 0.01 -0.04 1.67 1.66 3juwA1 ARG 145 HG3 0.03 0.00 -0.03 -0.04 1.67 1.63 3juwA1 ARG 145 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.08 3juwA1 ARG 145 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3juwA1 LEU 146 H 0.08 0.54 0.02 -0.55 8.37 8.46 3juwA1 LEU 146 HA -0.02 0.00 0.38 -0.75 4.35 3.96 3juwA1 LEU 146 HB2 0.04 -0.05 0.09 -0.04 1.64 1.68 3juwA1 LEU 146 HB3 0.19 0.17 0.13 -0.04 1.64 2.08 3juwA1 LEU 146 HG -0.66 0.08 -0.21 -0.04 1.64 0.81 3juwA1 LEU 146 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.62 3juwA1 LEU 146 HD23 -0.18 -0.05 -0.11 -0.04 0.89 0.51 3juwA1 ALA 147 H 0.17 0.50 -0.34 -0.55 8.40 8.18 3juwA1 ALA 147 HA 0.14 0.01 0.15 -0.75 4.34 3.89 3juwA1 ALA 147 HB3 0.15 0.02 -0.03 -0.04 1.41 1.52 3juwA1 GLU 148 H 0.11 0.49 -0.16 -0.55 8.60 8.50 3juwA1 GLU 148 HA 0.14 0.32 0.64 -0.75 4.29 4.64 3juwA1 GLU 148 HB2 0.06 0.05 0.19 -0.04 2.09 2.35 3juwA1 GLU 148 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 3juwA1 GLU 148 HG2 0.10 0.08 0.10 -0.04 2.34 2.58 3juwA1 GLU 148 HG3 0.07 0.18 0.08 -0.04 2.34 2.63 3juwA1 ARG 149 H 0.05 0.57 -0.11 -0.55 8.46 8.43 3juwA1 ARG 149 HA 0.02 0.00 0.45 -0.75 4.34 4.06 3juwA1 ARG 149 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 3juwA1 ARG 149 HB3 -0.00 0.12 0.19 -0.04 1.80 2.06 3juwA1 ARG 149 HG2 -0.01 0.00 0.08 -0.04 1.67 1.70 3juwA1 ARG 149 HG3 -0.01 -0.09 0.01 -0.04 1.67 1.54 3juwA1 ARG 149 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 3juwA1 ARG 149 HD3 -0.04 0.07 -0.27 -0.04 3.22 2.94 3juwA1 LEU 150 H 0.10 0.40 -0.25 -0.55 8.37 8.07 3juwA1 LEU 150 HA 0.02 0.10 0.66 -0.75 4.35 4.37 3juwA1 LEU 150 HB2 0.40 0.01 -0.01 -0.04 1.64 2.00 3juwA1 LEU 150 HB3 0.15 -0.03 0.09 -0.04 1.64 1.80 3juwA1 LEU 150 HG -0.09 0.18 -0.05 -0.04 1.64 1.65 3juwA1 LEU 150 HD13 -0.41 -0.04 -0.15 -0.04 0.93 0.28 3juwA1 LEU 150 HD23 -0.11 -0.00 -0.01 -0.04 0.89 0.72 3juwA1 GLY 151 H 0.09 0.41 -0.40 -0.55 8.43 7.99 3juwA1 GLY 151 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 3juwA1 GLY 151 HA3 -0.10 0.12 0.80 -0.51 4.01 4.31 3juwA1 PHE 152 H 0.31 0.51 0.10 -0.55 8.34 8.71 3juwA1 PHE 152 HA 0.07 0.25 0.39 -0.75 4.62 4.58 3juwA1 PHE 152 HB2 0.11 0.02 -0.21 -0.04 3.15 3.03 3juwA1 PHE 152 HB3 0.12 -0.12 -0.26 -0.04 3.06 2.76 3juwA1 PHE 152 HD2 0.10 0.02 -0.31 -0.04 7.28 7.05 3juwA1 PHE 152 HE2 0.09 0.02 -0.38 -0.04 7.38 7.07 3juwA1 PHE 152 HZ 0.17 -0.01 -0.18 -0.04 7.32 7.25 3juwA1 ARG 153 H 0.19 0.59 0.38 -0.55 8.46 9.06 3juwA1 ARG 153 HA 0.13 0.13 0.87 -0.75 4.34 4.71 3juwA1 ARG 153 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 3juwA1 ARG 153 HB3 0.08 0.02 0.04 -0.04 1.80 1.90 3juwA1 ARG 153 HG2 0.04 0.10 -0.17 -0.04 1.67 1.60 3juwA1 ARG 153 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 3juwA1 ARG 153 HD2 0.05 -0.09 0.03 -0.04 3.22 3.18 3juwA1 ARG 153 HD3 0.08 0.34 -0.08 -0.04 3.22 3.52 3juwA1 GLY 154 H 0.09 0.12 0.14 -0.55 8.43 8.24 3juwA1 GLY 154 HA2 0.09 0.20 0.70 -0.51 4.01 4.49 3juwA1 GLY 154 HA3 0.04 -0.02 0.34 -0.51 4.01 3.86 3juwA1 TYR 155 H -0.12 0.46 0.43 -0.55 8.29 8.51 3juwA1 TYR 155 HA 0.01 0.16 0.84 -0.75 4.56 4.82 3juwA1 TYR 155 HB2 0.01 -0.03 0.13 -0.04 3.06 3.12 3juwA1 TYR 155 HB3 0.03 0.05 -0.13 -0.04 2.98 2.89 3juwA1 TYR 155 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 3juwA1 TYR 155 HE2 0.12 0.03 -0.29 -0.04 6.85 6.66 3juwA1 SER 156 H -0.38 0.29 0.36 -0.55 8.46 8.18 3juwA1 SER 156 HA -0.16 0.09 0.55 -0.75 4.49 4.22 3juwA1 SER 156 HB2 -0.38 0.14 -0.27 -0.04 3.95 3.40 3juwA1 SER 156 HB3 -0.67 -0.07 -0.05 -0.04 3.93 3.11 3juwA1 ASP 157 H -0.15 0.22 0.22 -0.55 8.40 8.14 3juwA1 ASP 157 HA -0.21 0.22 1.12 -0.75 4.63 5.01 3juwA1 ASP 157 HB2 -0.09 -0.03 0.03 -0.04 2.71 2.58 3juwA1 ASP 157 HB3 -0.10 0.05 0.15 -0.04 2.70 2.76 3juwA1 VAL 158 H -0.18 0.75 0.36 -0.55 8.24 8.62 3juwA1 VAL 158 HA -0.12 0.14 0.71 -0.75 4.13 4.12 3juwA1 VAL 158 HB -0.21 0.06 0.01 -0.04 2.12 1.94 3juwA1 VAL 158 HG13 -0.43 -0.01 -0.27 -0.04 0.97 0.22 3juwA1 VAL 158 HG23 -0.93 -0.02 -0.32 -0.04 0.95 -0.35 3juwA1 ALA 159 H 0.00 0.18 0.12 -0.55 8.40 8.15 3juwA1 ALA 159 HA 0.08 0.19 0.83 -0.75 4.34 4.68 3juwA1 ALA 159 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.37 3juwA1 PHE 160 H 0.19 0.76 0.19 -0.55 8.34 8.93 3juwA1 PHE 160 HA -0.00 0.09 0.66 -0.75 4.62 4.61 3juwA1 PHE 160 HB2 -0.06 0.06 -0.30 -0.04 3.15 2.81 3juwA1 PHE 160 HB3 -0.66 0.02 -0.08 -0.04 3.06 2.31 3juwA1 PHE 160 HD2 -0.23 0.04 -0.09 -0.04 7.28 6.95 3juwA1 PHE 160 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.27 3juwA1 PHE 160 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 3juwA1 ASP 161 H -0.61 0.18 0.10 -0.55 8.40 7.52 3juwA1 ASP 161 HA -0.39 0.04 0.32 -0.75 4.63 3.85 3juwA1 ASP 161 HB2 -0.79 -0.03 -0.34 -0.04 2.71 1.50 3juwA1 ASP 161 HB3 -0.09 0.11 0.14 -0.04 2.70 2.82 3juwA1 GLY 162 H -0.10 0.04 -0.17 -0.55 8.43 7.66 3juwA1 GLY 162 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 3juwA1 GLY 162 HA3 -0.03 0.11 0.46 -0.51 4.01 4.04 3juwA1 ALA 163 H 0.08 0.36 -0.46 -0.55 8.40 7.84 3juwA1 ALA 163 HA 0.04 0.14 0.96 -0.75 4.34 4.72 3juwA1 ALA 163 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 3juwA1 ALA 164 H 0.00 0.11 0.18 -0.55 8.40 8.15 3juwA1 ALA 164 HA 0.04 0.12 0.38 -0.75 4.34 4.13 3juwA1 ALA 164 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 3juwA1 HIS 165 H 0.03 0.62 0.48 -0.55 8.41 8.99 3juwA1 HIS 165 HA -0.07 -0.01 1.02 -0.75 4.63 4.82 3juwA1 HIS 165 HB2 -0.08 0.08 0.02 -0.04 3.26 3.24 3juwA1 HIS 165 HB3 -0.19 0.04 -0.12 -0.04 3.20 2.89 3juwA1 HIS 165 HD2 -0.02 -0.02 -0.45 -0.04 6.97 6.43 3juwA1 HIS 165 HE1 0.08 0.04 -0.07 -0.04 7.75 7.75 3juwA1 LEU 166 H -0.09 0.71 0.34 -0.55 8.37 8.78 3juwA1 LEU 166 HA -0.17 0.19 1.21 -0.75 4.35 4.83 3juwA1 LEU 166 HB2 -0.07 0.02 0.09 -0.04 1.64 1.64 3juwA1 LEU 166 HB3 -0.08 0.07 -0.13 -0.04 1.64 1.45 3juwA1 LEU 166 HG -0.08 0.02 0.01 -0.04 1.64 1.56 3juwA1 LEU 166 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 3juwA1 LEU 166 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3juwA1 LEU 167 H -0.35 0.70 0.31 -0.55 8.37 8.49 3juwA1 LEU 167 HA -0.24 0.23 0.93 -0.75 4.35 4.52 3juwA1 LEU 167 HB2 -0.86 -0.10 0.10 -0.04 1.64 0.74 3juwA1 LEU 167 HB3 -0.37 0.10 0.02 -0.04 1.64 1.35 3juwA1 LEU 167 HG -0.60 -0.06 -0.27 -0.04 1.64 0.68 3juwA1 LEU 167 HD13 -0.49 0.00 -0.13 -0.04 0.93 0.28 3juwA1 LEU 167 HD23 -1.44 0.01 -0.20 -0.04 0.89 -0.78 3juwA1 LEU 168 H 0.24 0.64 0.32 -0.55 8.37 9.03 3juwA1 LEU 168 HA 0.27 0.20 0.92 -0.75 4.35 4.98 3juwA1 LEU 168 HB2 0.21 -0.03 -0.10 -0.04 1.64 1.68 3juwA1 LEU 168 HB3 0.33 0.00 -0.22 -0.04 1.64 1.71 3juwA1 LEU 168 HG 0.07 -0.04 -0.44 -0.04 1.64 1.19 3juwA1 LEU 168 HD13 0.00 0.03 -0.29 -0.04 0.93 0.63 3juwA1 LEU 168 HD23 0.12 -0.02 -0.31 -0.04 0.89 0.64 3juwA1 GLU 169 H 0.32 0.60 0.36 -0.55 8.60 9.33 3juwA1 GLU 169 HA 0.23 0.29 0.99 -0.75 4.29 5.05 3juwA1 GLU 169 HB2 -0.09 0.05 0.01 -0.04 2.09 2.02 3juwA1 GLU 169 HB3 -0.03 0.01 -0.15 -0.04 1.99 1.78 3juwA1 GLU 169 HG2 0.12 0.08 0.07 -0.04 2.34 2.57 3juwA1 GLU 169 HG3 -0.05 -0.04 -0.17 -0.04 2.34 2.04 3juwA1 ARG 170 H -0.10 0.71 0.35 -0.55 8.46 8.87 3juwA1 ARG 170 HA -0.21 0.27 0.99 -0.75 4.34 4.64 3juwA1 ARG 170 HB2 -1.32 -0.04 -0.32 -0.04 1.90 0.18 3juwA1 ARG 170 HB3 -0.67 -0.01 0.08 -0.04 1.80 1.16 3juwA1 ARG 170 HG2 -0.24 -0.01 -0.31 -0.04 1.67 1.07 3juwA1 ARG 170 HG3 -0.34 0.09 -0.04 -0.04 1.67 1.34 3juwA1 ARG 170 HD2 -0.75 -0.05 -0.13 -0.04 3.22 2.26 3juwA1 ARG 170 HD3 -0.25 -0.03 -0.07 -0.04 3.22 2.82 3juwA1 ALA 171 H -0.10 0.18 0.04 -0.55 8.40 7.96 3juwA1 ALA 171 HA -0.07 0.02 0.18 -0.75 4.34 3.72 3juwA1 ALA 171 HB3 -0.08 0.07 -0.17 -0.04 1.41 1.19