============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 6 1.000 23.443 7.897 -1.251 -99.200 -91.000 TYR 12 0.840 15.471 20.694 15.439 -99.200 -91.000 TYR 19 0.840 13.642 14.182 35.764 -99.200 -91.000 PHE 22 1.000 9.666 12.649 26.594 -99.200 -91.000 PHE 36 1.000 17.905 11.434 18.300 -99.200 -91.000 TYR 38 0.840 21.713 15.307 21.107 -99.200 -91.000 TRP 50 1.040 26.047 12.414 24.229 -99.200 -91.000 TRP6 50 1.020 27.430 12.866 22.368 -99.200 -91.000 PHE 65 1.000 13.732 -0.869 20.540 -99.200 -91.000 HIS 83 0.900 21.503 -4.958 19.625 -99.200 -91.000 HIS 84 0.900 15.636 -3.947 24.088 -99.200 -91.000 PHE 94 1.000 2.095 3.261 10.476 -99.200 -91.000 HIS 95 0.900 5.315 -2.940 16.206 -99.200 -91.000 TYR 97 0.840 8.767 1.733 17.693 -99.200 -91.000 TRP 101 1.040 15.017 11.463 31.814 -99.200 -91.000 TRP6 101 1.020 15.204 13.611 30.838 -99.200 -91.000 TYR 105 0.840 10.989 4.695 35.754 -99.200 -91.000 TRP 108 1.040 14.675 2.348 25.583 -99.200 -91.000 TRP6 108 1.020 15.982 2.505 27.554 -99.200 -91.000 PHE 134 1.000 10.220 11.026 16.823 -99.200 -91.000 TRP 137 1.040 21.342 8.593 11.122 -99.200 -91.000 TRP6 137 1.020 23.582 7.949 11.539 -99.200 -91.000 TRP 144 1.040 25.447 0.599 15.314 -99.200 -91.000 TRP6 144 1.020 24.698 2.807 14.899 -99.200 -91.000 PHE 148 1.000 23.325 3.501 1.528 -99.200 -91.000 PHE 156 1.000 9.861 7.768 0.736 -99.200 -91.000 PHE 158 1.000 5.535 6.140 5.331 -99.200 -91.000 TRP 161 1.040 -0.904 8.251 17.195 -99.200 -91.000 TRP6 161 1.020 -0.000 7.585 19.289 -99.200 -91.000 TYR 165 0.840 1.469 10.480 27.726 -99.200 -91.000 TYR 167 0.840 8.446 11.838 37.281 -99.200 -91.000 PHE 178 1.000 5.572 8.851 33.113 -99.200 -91.000 TRP 182 1.040 3.760 18.586 23.572 -99.200 -91.000 TRP6 182 1.020 4.550 17.610 21.558 -99.200 -91.000 PHE 186 1.000 3.838 14.352 13.818 -99.200 -91.000 PHE 189 1.000 7.731 20.851 10.244 -99.200 -91.000 TRP 194 1.040 6.957 18.589 15.722 -99.200 -91.000 TRP6 194 1.020 7.923 16.826 16.984 -99.200 -91.000 TRP 199 1.040 22.626 18.407 12.044 -99.200 -91.000 TRP6 199 1.020 20.743 19.485 13.000 -99.200 -91.000 PHE 201 1.000 25.547 12.326 12.322 -99.200 -91.000 TYR 214 0.840 8.077 14.649 2.056 -99.200 -91.000 PHE 231 1.000 5.323 8.498 -0.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mveA1 VAL 2 HA 0.01 -0.10 0.19 -0.75 4.13 3.47 1mveA1 VAL 2 HB 0.01 -0.03 -0.00 -0.04 2.12 2.05 1mveA1 VAL 2 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 1mveA1 VAL 2 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1mveA1 SER 3 H -0.00 0.12 0.09 -0.55 8.46 8.13 1mveA1 SER 3 HA 0.01 0.23 0.84 -0.75 4.49 4.81 1mveA1 SER 3 HB2 0.01 -0.05 0.13 -0.04 3.95 3.99 1mveA1 SER 3 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 1mveA1 ALA 4 H -0.00 0.12 0.11 -0.55 8.40 8.08 1mveA1 ALA 4 HA -0.02 0.19 0.51 -0.75 4.34 4.27 1mveA1 ALA 4 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1mveA1 LYS 5 H -0.01 -0.06 -0.40 -0.55 8.42 7.40 1mveA1 LYS 5 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 1mveA1 LYS 5 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.75 1mveA1 LYS 5 HB3 0.04 0.23 -0.07 -0.04 1.79 1.95 1mveA1 LYS 5 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1mveA1 LYS 5 HG3 0.00 -0.14 -0.04 -0.04 1.46 1.24 1mveA1 LYS 5 HD2 -0.03 -0.03 -0.30 -0.04 1.69 1.29 1mveA1 LYS 5 HD3 -0.02 0.06 -0.39 -0.04 1.68 1.29 1mveA1 LYS 5 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 1mveA1 LYS 5 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.79 1mveA1 ASP 6 H -0.10 0.09 0.23 -0.55 8.40 8.07 1mveA1 ASP 6 HA -0.23 0.18 0.51 -0.75 4.63 4.34 1mveA1 ASP 6 HB2 -0.91 -0.01 0.11 -0.04 2.71 1.86 1mveA1 ASP 6 HB3 -0.68 -0.02 0.18 -0.04 2.70 2.15 1mveA1 PHE 7 H 0.02 0.14 -0.23 -0.55 8.34 7.72 1mveA1 PHE 7 HA 0.01 0.16 1.09 -0.75 4.62 5.13 1mveA1 PHE 7 HB2 -0.02 -0.04 -0.11 -0.04 3.15 2.94 1mveA1 PHE 7 HB3 0.02 0.15 -0.05 -0.04 3.06 3.14 1mveA1 PHE 7 HD2 0.05 0.11 -0.17 -0.04 7.28 7.23 1mveA1 PHE 7 HE2 0.13 0.00 -0.06 -0.04 7.38 7.41 1mveA1 PHE 7 HZ 0.16 -0.02 -0.05 -0.04 7.32 7.37 1mveA1 SER 8 H 0.15 0.77 0.27 -0.55 8.46 9.10 1mveA1 SER 8 HA 0.02 0.20 1.10 -0.75 4.49 5.05 1mveA1 SER 8 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 1mveA1 SER 8 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.75 1mveA1 GLY 9 H -0.04 0.62 0.33 -0.55 8.43 8.79 1mveA1 GLY 9 HA2 -0.03 0.35 1.04 -0.51 4.01 4.86 1mveA1 GLY 9 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 1mveA1 ALA 10 H -0.00 0.52 0.38 -0.55 8.40 8.76 1mveA1 ALA 10 HA -0.12 0.11 1.10 -0.75 4.34 4.68 1mveA1 ALA 10 HB3 -0.11 0.04 -0.04 -0.04 1.41 1.26 1mveA1 GLU 11 H -0.12 0.24 0.16 -0.55 8.60 8.33 1mveA1 GLU 11 HA 0.10 0.35 0.88 -0.75 4.29 4.87 1mveA1 GLU 11 HB2 -0.03 -0.00 -0.06 -0.04 2.09 1.95 1mveA1 GLU 11 HB3 -0.22 -0.16 0.08 -0.04 1.99 1.64 1mveA1 GLU 11 HG2 0.31 -0.04 -0.36 -0.04 2.34 2.21 1mveA1 GLU 11 HG3 0.25 0.18 -0.13 -0.04 2.34 2.60 1mveA1 LEU 12 H 0.15 0.77 0.33 -0.55 8.37 9.07 1mveA1 LEU 12 HA 0.10 0.24 0.91 -0.75 4.35 4.85 1mveA1 LEU 12 HB2 -0.12 0.01 0.03 -0.04 1.64 1.51 1mveA1 LEU 12 HB3 0.08 0.02 0.15 -0.04 1.64 1.85 1mveA1 LEU 12 HG -0.03 -0.00 -0.21 -0.04 1.64 1.35 1mveA1 LEU 12 HD13 -0.14 0.03 -0.01 -0.04 0.93 0.77 1mveA1 LEU 12 HD23 -1.12 0.00 -0.11 -0.04 0.89 -0.39 1mveA1 TYR 13 H 0.13 0.50 0.29 -0.55 8.29 8.66 1mveA1 TYR 13 HA 0.36 0.31 0.93 -0.75 4.56 5.41 1mveA1 TYR 13 HB2 0.19 0.07 -0.05 -0.04 3.06 3.23 1mveA1 TYR 13 HB3 0.21 -0.02 -0.27 -0.04 2.98 2.85 1mveA1 TYR 13 HD2 0.21 0.18 -0.45 -0.04 7.15 7.04 1mveA1 TYR 13 HE2 0.21 0.03 -0.43 -0.04 6.85 6.61 1mveA1 THR 14 H 0.37 0.49 0.29 -0.55 8.28 8.88 1mveA1 THR 14 HA -0.19 0.15 0.77 -0.75 4.39 4.37 1mveA1 THR 14 HB -0.08 -0.04 0.20 -0.04 4.32 4.36 1mveA1 THR 14 HG23 -0.22 0.04 0.11 -0.04 1.22 1.10 1mveA1 LEU 15 H -0.12 0.61 0.31 -0.55 8.37 8.62 1mveA1 LEU 15 HA 0.21 0.04 0.38 -0.75 4.35 4.22 1mveA1 LEU 15 HB2 -0.07 0.03 0.01 -0.04 1.64 1.56 1mveA1 LEU 15 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 1mveA1 LEU 15 HG -0.06 0.02 -0.55 -0.04 1.64 1.01 1mveA1 LEU 15 HD13 -0.03 0.08 -0.28 -0.04 0.93 0.66 1mveA1 LEU 15 HD23 0.11 -0.00 -0.21 -0.04 0.89 0.74 1mveA1 GLU 16 H -0.03 0.07 -0.07 -0.55 8.60 8.02 1mveA1 GLU 16 HA 0.03 0.17 0.87 -0.75 4.29 4.61 1mveA1 GLU 16 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.03 1mveA1 GLU 16 HB3 0.03 0.08 0.05 -0.04 1.99 2.10 1mveA1 GLU 16 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 1mveA1 GLU 16 HG3 -0.07 -0.04 -0.08 -0.04 2.34 2.11 1mveA1 GLU 17 H 0.05 0.14 0.14 -0.55 8.60 8.39 1mveA1 GLU 17 HA 0.11 0.25 0.74 -0.75 4.29 4.64 1mveA1 GLU 17 HB2 0.04 -0.03 -0.09 -0.04 2.09 1.96 1mveA1 GLU 17 HB3 0.07 -0.05 -0.30 -0.04 1.99 1.67 1mveA1 GLU 17 HG2 0.06 0.05 -0.32 -0.04 2.34 2.09 1mveA1 GLU 17 HG3 0.04 0.03 -0.22 -0.04 2.34 2.15 1mveA1 VAL 18 H 0.19 0.66 0.36 -0.55 8.24 8.89 1mveA1 VAL 18 HA 0.07 0.14 0.82 -0.75 4.13 4.41 1mveA1 VAL 18 HB 0.12 0.03 0.10 -0.04 2.12 2.33 1mveA1 VAL 18 HG13 0.18 -0.02 -0.31 -0.04 0.97 0.78 1mveA1 VAL 18 HG23 0.39 0.02 -0.14 -0.04 0.95 1.17 1mveA1 GLN 19 H -0.07 0.19 0.18 -0.55 8.47 8.22 1mveA1 GLN 19 HA -0.59 0.20 0.99 -0.75 4.36 4.22 1mveA1 GLN 19 HB2 -0.26 -0.07 -0.01 -0.04 2.15 1.77 1mveA1 GLN 19 HB3 -0.38 -0.04 0.18 -0.04 2.02 1.74 1mveA1 GLN 19 HG2 -2.18 -0.03 -0.08 -0.04 2.40 0.07 1mveA1 GLN 19 HG3 -0.68 0.40 0.08 -0.04 2.39 2.15 1mveA1 GLN 19 HE21 -0.10 -0.06 0.02 -0.04 6.97 6.79 1mveA1 GLN 19 HE22 -0.26 0.08 0.04 -0.04 7.69 7.52 1mveA1 TYR 20 H -2.32 0.14 0.03 -0.55 8.29 5.59 1mveA1 TYR 20 HA -0.99 0.08 0.36 -0.75 4.56 3.25 1mveA1 TYR 20 HB2 -0.24 0.13 0.19 -0.04 3.06 3.10 1mveA1 TYR 20 HB3 -0.61 0.03 0.28 -0.04 2.98 2.64 1mveA1 TYR 20 HD2 -1.16 0.04 -0.17 -0.04 7.15 5.83 1mveA1 TYR 20 HE2 -0.26 0.09 -0.12 -0.04 6.85 6.52 1mveA1 GLY 21 H 0.14 0.57 0.41 -0.55 8.43 9.01 1mveA1 GLY 21 HA2 0.26 -0.09 0.22 -0.51 4.01 3.89 1mveA1 GLY 21 HA3 -0.13 0.30 0.86 -0.51 4.01 4.53 1mveA1 LYS 22 H -0.38 0.39 0.26 -0.55 8.42 8.14 1mveA1 LYS 22 HA -0.43 0.27 1.02 -0.75 4.32 4.43 1mveA1 LYS 22 HB2 -1.83 -0.05 -0.05 -0.04 1.87 -0.10 1mveA1 LYS 22 HB3 -0.82 -0.09 0.00 -0.04 1.79 0.85 1mveA1 LYS 22 HG2 -0.38 0.07 -0.21 -0.04 1.46 0.90 1mveA1 LYS 22 HG3 -0.59 0.00 -0.09 -0.04 1.46 0.75 1mveA1 LYS 22 HD2 -1.45 -0.02 -0.20 -0.04 1.69 -0.01 1mveA1 LYS 22 HD3 -0.46 0.01 -0.17 -0.04 1.68 1.02 1mveA1 LYS 22 HE2 -0.80 -0.01 -0.12 -0.04 2.99 2.03 1mveA1 LYS 22 HE3 -0.99 -0.06 -0.13 -0.04 2.99 1.77 1mveA1 PHE 23 H 0.05 0.58 0.33 -0.55 8.34 8.74 1mveA1 PHE 23 HA 0.06 0.22 1.10 -0.75 4.62 5.24 1mveA1 PHE 23 HB2 0.01 -0.04 0.14 -0.04 3.15 3.22 1mveA1 PHE 23 HB3 0.06 0.05 0.03 -0.04 3.06 3.16 1mveA1 PHE 23 HD2 0.02 0.10 -0.12 -0.04 7.28 7.24 1mveA1 PHE 23 HE2 0.20 -0.00 -0.23 -0.04 7.38 7.31 1mveA1 PHE 23 HZ 0.26 0.07 -0.33 -0.04 7.32 7.28 1mveA1 GLU 24 H 0.26 0.69 0.41 -0.55 8.60 9.41 1mveA1 GLU 24 HA 0.22 0.41 1.29 -0.75 4.29 5.45 1mveA1 GLU 24 HB2 0.50 -0.07 0.08 -0.04 2.09 2.55 1mveA1 GLU 24 HB3 0.38 0.00 -0.08 -0.04 1.99 2.25 1mveA1 GLU 24 HG2 0.13 0.01 -0.17 -0.04 2.34 2.27 1mveA1 GLU 24 HG3 0.11 -0.08 -0.33 -0.04 2.34 1.99 1mveA1 ALA 25 H 0.17 0.57 0.34 -0.55 8.40 8.93 1mveA1 ALA 25 HA 0.07 0.22 1.07 -0.75 4.34 4.95 1mveA1 ALA 25 HB3 0.30 0.02 0.02 -0.04 1.41 1.71 1mveA1 ARG 26 H -0.72 0.66 0.30 -0.55 8.46 8.14 1mveA1 ARG 26 HA -0.35 0.26 0.72 -0.75 4.34 4.22 1mveA1 ARG 26 HB2 -2.68 -0.06 0.02 -0.04 1.90 -0.86 1mveA1 ARG 26 HB3 -1.58 -0.10 0.22 -0.04 1.80 0.30 1mveA1 ARG 26 HG2 -0.45 -0.02 -0.01 -0.04 1.67 1.15 1mveA1 ARG 26 HG3 -0.20 0.09 0.05 -0.04 1.67 1.57 1mveA1 ARG 26 HD2 -0.15 0.11 -0.31 -0.04 3.22 2.82 1mveA1 ARG 26 HD3 -0.07 -0.07 -0.11 -0.04 3.22 2.92 1mveA1 LYS 28 HA -0.25 0.20 0.19 -0.75 4.32 3.71 1mveA1 LYS 28 HB2 -2.08 -0.11 -0.12 -0.04 1.87 -0.49 1mveA1 LYS 28 HB3 -0.40 -0.07 0.06 -0.04 1.79 1.34 1mveA1 LYS 28 HG2 -0.14 0.05 -0.09 -0.04 1.46 1.24 1mveA1 LYS 28 HG3 -0.30 0.17 -0.30 -0.04 1.46 0.99 1mveA1 LYS 28 HD2 -0.17 0.02 -0.45 -0.04 1.69 1.05 1mveA1 LYS 28 HD3 -0.62 -0.09 -0.25 -0.04 1.68 0.68 1mveA1 LYS 28 HE2 -0.21 -0.07 -0.07 -0.04 2.99 2.61 1mveA1 LYS 28 HE3 -0.25 -0.03 -0.06 -0.04 2.99 2.61 1mveA1 ALA 30 HA -0.01 0.00 0.17 -0.75 4.34 3.74 1mveA1 ALA 30 HB3 -0.09 -0.02 -0.20 -0.04 1.41 1.06 1mveA1 ALA 31 H -0.03 0.21 0.05 -0.55 8.40 8.08 1mveA1 ALA 31 HA -0.09 0.03 0.54 -0.75 4.34 4.07 1mveA1 ALA 31 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.31 1mveA1 ALA 32 H -0.09 0.24 0.16 -0.55 8.40 8.16 1mveA1 ALA 32 HA -0.06 0.12 0.41 -0.75 4.34 4.06 1mveA1 ALA 32 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.32 1mveA1 SER 33 H -0.06 0.12 0.08 -0.55 8.46 8.05 1mveA1 SER 33 HA -0.08 0.03 0.33 -0.75 4.49 4.02 1mveA1 SER 33 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.00 1mveA1 SER 33 HB3 -0.05 -0.08 0.14 -0.04 3.93 3.90 1mveA1 GLY 34 H -0.10 0.58 0.15 -0.55 8.43 8.50 1mveA1 GLY 34 HA2 -0.09 0.11 0.07 -0.51 4.01 3.59 1mveA1 GLY 34 HA3 0.09 -0.02 0.40 -0.51 4.01 3.97 1mveA1 THR 35 H -0.17 0.44 0.02 -0.55 8.28 8.02 1mveA1 THR 35 HA -0.37 0.18 1.15 -0.75 4.39 4.59 1mveA1 THR 35 HB -0.22 0.14 0.04 -0.04 4.32 4.25 1mveA1 THR 35 HG23 -0.05 0.02 -0.24 -0.04 1.22 0.90 1mveA1 VAL 36 H -0.56 0.71 0.31 -0.55 8.24 8.15 1mveA1 VAL 36 HA -0.50 0.29 0.86 -0.75 4.13 4.02 1mveA1 VAL 36 HB -1.85 -0.11 -0.07 -0.04 2.12 0.04 1mveA1 VAL 36 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1mveA1 VAL 36 HG23 -1.18 -0.03 -0.25 -0.04 0.95 -0.55 1mveA1 SER 37 H -0.18 0.46 0.26 -0.55 8.46 8.46 1mveA1 SER 37 HA -0.02 0.18 0.94 -0.75 4.49 4.83 1mveA1 SER 37 HB2 -0.11 0.05 -0.01 -0.04 3.95 3.83 1mveA1 SER 37 HB3 -0.09 -0.07 0.22 -0.04 3.93 3.95 1mveA1 SER 38 H 0.13 0.56 0.26 -0.55 8.46 8.86 1mveA1 SER 38 HA 0.03 0.26 1.13 -0.75 4.49 5.16 1mveA1 SER 38 HB2 0.23 0.18 0.21 -0.04 3.95 4.52 1mveA1 SER 38 HB3 0.16 -0.15 -0.22 -0.04 3.93 3.68 1mveA1 PHE 40 HA -0.09 -0.02 0.42 -0.75 4.62 4.17 1mveA1 PHE 40 HB2 0.04 0.12 0.01 -0.04 3.15 3.28 1mveA1 PHE 40 HB3 0.05 -0.19 0.14 -0.04 3.06 3.02 1mveA1 PHE 40 HD2 0.05 0.06 -0.40 -0.04 7.28 6.95 1mveA1 PHE 40 HE2 -0.15 -0.05 -0.30 -0.04 7.38 6.84 1mveA1 PHE 40 HZ -0.03 -0.02 -0.24 -0.04 7.32 6.99 1mveA1 LEU 41 H -0.03 0.42 0.35 -0.55 8.37 8.57 1mveA1 LEU 41 HA -0.27 0.34 0.93 -0.75 4.35 4.59 1mveA1 LEU 41 HB2 -0.35 -0.14 0.12 -0.04 1.64 1.23 1mveA1 LEU 41 HB3 -0.43 -0.00 -0.04 -0.04 1.64 1.12 1mveA1 LEU 41 HG -0.41 0.00 -0.07 -0.04 1.64 1.12 1mveA1 LEU 41 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.34 1mveA1 LEU 41 HD23 -1.04 0.03 -0.14 -0.04 0.89 -0.30 1mveA1 TYR 42 H -0.05 0.53 0.25 -0.55 8.29 8.47 1mveA1 TYR 42 HA -0.01 0.20 0.94 -0.75 4.56 4.92 1mveA1 TYR 42 HB2 0.35 0.08 -0.42 -0.04 3.06 3.02 1mveA1 TYR 42 HB3 -0.01 -0.04 -0.10 -0.04 2.98 2.80 1mveA1 TYR 42 HD2 0.06 0.00 -0.19 -0.04 7.15 6.98 1mveA1 TYR 42 HE2 -0.19 -0.10 -0.12 -0.04 6.85 6.39 1mveA1 GLN 43 H -0.55 0.70 0.29 -0.55 8.47 8.36 1mveA1 GLN 43 HA -0.21 0.08 0.83 -0.75 4.36 4.31 1mveA1 GLN 43 HB2 -0.22 0.12 0.17 -0.04 2.15 2.18 1mveA1 GLN 43 HB3 -0.42 -0.11 0.30 -0.04 2.02 1.75 1mveA1 GLN 43 HG2 -0.26 -0.03 -0.12 -0.04 2.40 1.95 1mveA1 GLN 43 HG3 -0.15 -0.02 0.07 -0.04 2.39 2.25 1mveA1 GLN 43 HE21 -0.01 0.30 0.09 -0.04 6.97 7.31 1mveA1 GLN 43 HE22 -0.02 0.36 0.11 -0.04 7.69 8.09 1mveA1 ASN 44 H -0.14 0.16 0.13 -0.55 8.53 8.14 1mveA1 ASN 44 HA -0.06 -0.04 0.30 -0.75 4.76 4.20 1mveA1 ASN 44 HB2 -0.03 0.07 0.09 -0.04 2.88 2.96 1mveA1 ASN 44 HB3 -0.09 0.02 0.05 -0.04 2.79 2.73 1mveA1 ASN 44 HD21 -0.13 -0.01 -0.06 -0.04 7.03 6.79 1mveA1 ASN 44 HD22 -0.07 0.02 -0.06 -0.04 7.74 7.58 1mveA1 GLY 45 H -0.17 0.07 0.15 -0.55 8.43 7.94 1mveA1 GLY 45 HA2 -0.20 -0.03 0.35 -0.51 4.01 3.61 1mveA1 GLY 45 HA3 -0.20 0.25 0.70 -0.51 4.01 4.25 1mveA1 SER 46 H -0.64 0.50 -0.12 -0.55 8.46 7.65 1mveA1 SER 46 HA -0.52 0.27 0.34 -0.75 4.49 3.82 1mveA1 SER 46 HB2 -1.48 -0.06 0.04 -0.04 3.95 2.40 1mveA1 SER 46 HB3 -2.33 -0.08 -0.03 -0.04 3.93 1.46 1mveA1 GLU 47 H -0.48 -0.03 -0.44 -0.55 8.60 7.11 1mveA1 GLU 47 HA -0.48 0.09 0.40 -0.75 4.29 3.55 1mveA1 GLU 47 HB2 -0.12 -0.01 0.06 -0.04 2.09 1.98 1mveA1 GLU 47 HB3 -0.29 -0.01 -0.01 -0.04 1.99 1.64 1mveA1 GLU 47 HG2 -0.17 0.04 -0.30 -0.04 2.34 1.86 1mveA1 GLU 47 HG3 -0.21 0.02 -0.07 -0.04 2.34 2.03 1mveA1 ILE 48 H -0.24 0.71 -0.38 -0.55 8.25 7.79 1mveA1 ILE 48 HA -0.08 -0.01 0.45 -0.75 4.18 3.78 1mveA1 ILE 48 HB -0.11 0.08 0.18 -0.04 1.89 1.99 1mveA1 ILE 48 HG12 -0.17 0.15 0.19 -0.04 1.49 1.62 1mveA1 ILE 48 HG13 -0.11 -0.01 0.06 -0.04 1.21 1.10 1mveA1 ILE 48 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1mveA1 ILE 48 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1mveA1 ALA 49 H -0.02 0.17 0.16 -0.55 8.40 8.17 1mveA1 ALA 49 HA 0.02 0.11 0.57 -0.75 4.34 4.29 1mveA1 ALA 49 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1mveA1 ASP 50 H -0.02 0.47 -0.15 -0.55 8.40 8.15 1mveA1 ASP 50 HA -0.01 0.23 0.87 -0.75 4.63 4.97 1mveA1 ASP 50 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 1mveA1 ASP 50 HB3 -0.03 -0.02 -0.09 -0.04 2.70 2.51 1mveA1 GLY 51 H 0.01 0.14 -0.09 -0.55 8.43 7.93 1mveA1 GLY 51 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1mveA1 GLY 51 HA3 0.00 0.15 0.67 -0.51 4.01 4.32 1mveA1 ARG 52 H -0.01 -0.11 -0.20 -0.55 8.46 7.58 1mveA1 ARG 52 HA -0.02 0.08 0.39 -0.75 4.34 4.04 1mveA1 ARG 52 HB2 -0.05 -0.10 0.04 -0.04 1.90 1.75 1mveA1 ARG 52 HB3 -0.06 0.11 0.06 -0.04 1.80 1.87 1mveA1 ARG 52 HG2 -0.08 0.24 -0.01 -0.04 1.67 1.78 1mveA1 ARG 52 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.55 1mveA1 ARG 52 HD2 -0.16 0.09 -0.17 -0.04 3.22 2.94 1mveA1 ARG 52 HD3 -0.11 -0.04 -0.04 -0.04 3.22 2.99 1mveA1 PRO 53 HA 0.06 0.24 0.66 -0.51 4.44 4.89 1mveA1 PRO 53 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 1mveA1 PRO 53 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1mveA1 PRO 53 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1mveA1 PRO 53 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1mveA1 PRO 53 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1mveA1 PRO 53 HD3 -0.01 0.09 0.24 -0.04 3.65 3.92 1mveA1 TRP 54 H 0.20 0.60 0.12 -0.55 7.97 8.35 1mveA1 TRP 54 HA -0.11 0.06 0.71 -0.75 4.62 4.53 1mveA1 TRP 54 HB2 -0.05 -0.08 -0.31 -0.04 3.23 2.74 1mveA1 TRP 54 HB3 -0.05 -0.01 -0.47 -0.04 3.23 2.66 1mveA1 TRP 54 HD1 -0.07 0.16 -0.55 -0.04 7.22 6.73 1mveA1 TRP 54 HE1 0.09 -0.02 -0.22 -0.04 10.20 10.01 1mveA1 TRP 54 HE3 -0.05 -0.03 -0.29 -0.04 7.59 7.18 1mveA1 TRP 54 HZ2 0.02 -0.01 -0.17 -0.04 7.44 7.24 1mveA1 TRP 54 HZ3 -0.05 -0.05 -0.09 -0.04 7.13 6.90 1mveA1 TRP 54 HH2 -0.09 -0.02 -0.12 -0.04 7.19 6.91 1mveA1 VAL 55 H -0.30 0.15 0.09 -0.55 8.24 7.63 1mveA1 VAL 55 HA 0.06 0.23 0.90 -0.75 4.13 4.56 1mveA1 VAL 55 HB -0.19 -0.09 0.13 -0.04 2.12 1.94 1mveA1 VAL 55 HG13 -0.17 0.02 -0.20 -0.04 0.97 0.58 1mveA1 VAL 55 HG23 -0.02 0.09 -0.20 -0.04 0.95 0.79 1mveA1 GLU 56 H 0.07 0.45 0.20 -0.55 8.60 8.78 1mveA1 GLU 56 HA 0.03 0.21 0.64 -0.75 4.29 4.42 1mveA1 GLU 56 HB2 0.49 0.01 -0.18 -0.04 2.09 2.37 1mveA1 GLU 56 HB3 0.44 -0.08 -0.08 -0.04 1.99 2.23 1mveA1 GLU 56 HG2 0.24 -0.09 -0.36 -0.04 2.34 2.08 1mveA1 GLU 56 HG3 0.46 0.30 0.04 -0.04 2.34 3.09 1mveA1 VAL 57 H 0.02 0.59 0.26 -0.55 8.24 8.56 1mveA1 VAL 57 HA 0.09 0.18 0.95 -0.75 4.13 4.60 1mveA1 VAL 57 HB -0.26 -0.08 0.15 -0.04 2.12 1.89 1mveA1 VAL 57 HG13 -0.32 0.01 -0.06 -0.04 0.97 0.56 1mveA1 VAL 57 HG23 -0.38 -0.01 -0.15 -0.04 0.95 0.37 1mveA1 ASP 58 H 0.34 0.66 0.29 -0.55 8.40 9.13 1mveA1 ASP 58 HA 0.26 0.28 1.26 -0.75 4.63 5.67 1mveA1 ASP 58 HB2 0.23 -0.08 -0.12 -0.04 2.71 2.70 1mveA1 ASP 58 HB3 0.20 0.05 -0.21 -0.04 2.70 2.71 1mveA1 ILE 59 H 0.22 0.33 0.18 -0.55 8.25 8.44 1mveA1 ILE 59 HA 0.38 0.18 0.74 -0.75 4.18 4.73 1mveA1 ILE 59 HB 0.00 0.03 0.15 -0.04 1.89 2.04 1mveA1 ILE 59 HG12 0.31 0.01 0.01 -0.04 1.49 1.78 1mveA1 ILE 59 HG13 0.32 -0.05 -0.28 -0.04 1.21 1.16 1mveA1 ILE 59 HG23 -0.60 0.00 -0.14 -0.04 0.93 0.15 1mveA1 ILE 59 HD13 0.05 0.02 -0.09 -0.04 0.88 0.81 1mveA1 GLU 60 H 0.31 0.65 0.21 -0.55 8.60 9.23 1mveA1 GLU 60 HA 0.06 0.28 1.03 -0.75 4.29 4.90 1mveA1 GLU 60 HB2 0.19 -0.01 0.04 -0.04 2.09 2.27 1mveA1 GLU 60 HB3 0.01 -0.00 -0.13 -0.04 1.99 1.82 1mveA1 GLU 60 HG2 0.16 0.03 -0.16 -0.04 2.34 2.33 1mveA1 GLU 60 HG3 0.17 -0.05 -0.48 -0.04 2.34 1.93 1mveA1 VAL 61 H -0.04 0.87 0.35 -0.55 8.24 8.87 1mveA1 VAL 61 HA 0.05 0.13 0.93 -0.75 4.13 4.48 1mveA1 VAL 61 HB -0.07 0.07 0.29 -0.04 2.12 2.36 1mveA1 VAL 61 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1mveA1 VAL 61 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 1mveA1 LEU 62 H -0.12 0.23 0.20 -0.55 8.37 8.14 1mveA1 LEU 62 HA -0.47 0.19 0.78 -0.75 4.35 4.09 1mveA1 LEU 62 HB2 -0.24 -0.04 0.18 -0.04 1.64 1.50 1mveA1 LEU 62 HB3 -0.55 0.03 0.14 -0.04 1.64 1.23 1mveA1 LEU 62 HG -0.17 0.03 0.08 -0.04 1.64 1.55 1mveA1 LEU 62 HD13 -0.26 0.03 0.02 -0.04 0.93 0.67 1mveA1 LEU 62 HD23 -0.89 -0.02 -0.21 -0.04 0.89 -0.27 1mveA1 GLY 63 H -0.30 0.82 0.32 -0.55 8.43 8.73 1mveA1 GLY 63 HA2 -0.12 0.03 0.20 -0.51 4.01 3.61 1mveA1 GLY 63 HA3 -0.15 0.25 0.40 -0.51 4.01 3.99 1mveA1 LYS 64 H -0.16 0.16 -0.25 -0.55 8.42 7.62 1mveA1 LYS 64 HA -0.08 -0.01 0.39 -0.75 4.32 3.86 1mveA1 LYS 64 HB2 -0.07 -0.06 0.04 -0.04 1.87 1.75 1mveA1 LYS 64 HB3 -0.09 0.09 0.08 -0.04 1.79 1.82 1mveA1 LYS 64 HG2 -0.16 -0.00 -0.09 -0.04 1.46 1.16 1mveA1 LYS 64 HG3 -0.11 0.04 -0.22 -0.04 1.46 1.13 1mveA1 LYS 64 HD2 -0.07 -0.06 -0.15 -0.04 1.69 1.37 1mveA1 LYS 64 HD3 -0.08 -0.09 -0.50 -0.04 1.68 0.97 1mveA1 LYS 64 HE2 -0.13 0.25 -0.11 -0.04 2.99 2.96 1mveA1 LYS 64 HE3 -0.10 -0.05 -0.09 -0.04 2.99 2.70 1mveA1 ASN 65 H -0.10 0.59 -0.28 -0.55 8.53 8.19 1mveA1 ASN 65 HA -0.05 0.14 0.88 -0.75 4.76 4.97 1mveA1 ASN 65 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 1mveA1 ASN 65 HB3 -0.05 -0.08 0.04 -0.04 2.79 2.66 1mveA1 ASN 65 HD21 -0.07 -0.04 -0.11 -0.04 7.03 6.77 1mveA1 ASN 65 HD22 -0.06 0.06 0.01 -0.04 7.74 7.72 1mveA1 PRO 66 HA -0.01 0.20 0.49 -0.51 4.44 4.61 1mveA1 PRO 66 HB2 0.01 -0.15 0.02 -0.04 2.28 2.12 1mveA1 PRO 66 HB3 -0.02 0.12 0.04 -0.04 2.02 2.12 1mveA1 PRO 66 HG2 -0.00 -0.05 0.02 -0.04 2.03 1.96 1mveA1 PRO 66 HG3 -0.01 0.08 0.01 -0.04 2.03 2.06 1mveA1 PRO 66 HD2 -0.03 0.12 0.09 -0.04 3.68 3.82 1mveA1 PRO 66 HD3 -0.04 0.36 -0.18 -0.04 3.65 3.75 1mveA1 GLY 67 H -0.00 0.10 -0.34 -0.55 8.43 7.64 1mveA1 GLY 67 HA2 0.05 0.11 0.68 -0.51 4.01 4.33 1mveA1 GLY 67 HA3 0.02 -0.02 0.36 -0.51 4.01 3.86 1mveA1 SER 68 H 0.05 0.41 -0.41 -0.55 8.46 7.96 1mveA1 SER 68 HA 0.09 0.11 0.56 -0.75 4.49 4.50 1mveA1 SER 68 HB2 -0.04 0.01 -0.07 -0.04 3.95 3.81 1mveA1 SER 68 HB3 -0.01 0.01 -0.20 -0.04 3.93 3.69 1mveA1 PHE 69 H -0.07 0.54 0.36 -0.55 8.34 8.61 1mveA1 PHE 69 HA 0.02 0.18 0.96 -0.75 4.62 5.04 1mveA1 PHE 69 HB2 0.05 -0.00 -0.18 -0.04 3.15 2.98 1mveA1 PHE 69 HB3 0.08 0.02 -0.19 -0.04 3.06 2.93 1mveA1 PHE 69 HD2 0.15 0.09 -0.30 -0.04 7.28 7.17 1mveA1 PHE 69 HE2 0.09 0.01 -0.14 -0.04 7.38 7.30 1mveA1 PHE 69 HZ 0.02 -0.06 -0.14 -0.04 7.32 7.09 1mveA1 GLN 70 H 0.21 0.78 0.41 -0.55 8.47 9.33 1mveA1 GLN 70 HA -0.30 0.33 1.19 -0.75 4.36 4.83 1mveA1 GLN 70 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 1mveA1 GLN 70 HB3 0.13 -0.02 0.21 -0.04 2.02 2.30 1mveA1 GLN 70 HG2 -0.01 0.12 -0.24 -0.04 2.40 2.23 1mveA1 GLN 70 HG3 -0.39 0.01 0.10 -0.04 2.39 2.06 1mveA1 GLN 70 HE21 0.34 -0.05 -0.10 -0.04 6.97 7.12 1mveA1 GLN 70 HE22 0.19 0.00 -0.20 -0.04 7.69 7.64 1mveA1 SER 71 H -0.23 0.53 0.37 -0.55 8.46 8.58 1mveA1 SER 71 HA 0.27 0.37 0.87 -0.75 4.49 5.24 1mveA1 SER 71 HB2 -1.37 -0.02 0.07 -0.04 3.95 2.59 1mveA1 SER 71 HB3 -0.54 0.00 0.02 -0.04 3.93 3.37 1mveA1 ASN 72 H 0.43 0.44 0.27 -0.55 8.53 9.12 1mveA1 ASN 72 HA 0.04 0.14 0.29 -0.75 4.76 4.47 1mveA1 ASN 72 HB2 0.10 0.08 -0.54 -0.04 2.88 2.49 1mveA1 ASN 72 HB3 0.13 -0.05 -0.23 -0.04 2.79 2.60 1mveA1 ASN 72 HD21 -0.09 -0.05 -0.08 -0.04 7.03 6.77 1mveA1 ASN 72 HD22 -0.01 0.03 -0.16 -0.04 7.74 7.56 1mveA1 ILE 73 H 0.09 0.17 0.09 -0.55 8.25 8.06 1mveA1 ILE 73 HA 0.17 0.26 0.94 -0.75 4.18 4.80 1mveA1 ILE 73 HB 0.13 -0.07 0.04 -0.04 1.89 1.95 1mveA1 ILE 73 HG12 0.28 0.08 0.02 -0.04 1.49 1.84 1mveA1 ILE 73 HG13 0.55 -0.07 -0.28 -0.04 1.21 1.37 1mveA1 ILE 73 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 1mveA1 ILE 73 HD13 0.30 -0.01 -0.09 -0.04 0.88 1.04 1mveA1 ILE 74 H 0.07 0.66 0.13 -0.55 8.25 8.56 1mveA1 ILE 74 HA -0.11 0.34 1.12 -0.75 4.18 4.78 1mveA1 ILE 74 HB 0.04 -0.04 -0.00 -0.04 1.89 1.84 1mveA1 ILE 74 HG12 -0.18 0.01 -0.20 -0.04 1.49 1.08 1mveA1 ILE 74 HG13 -0.00 -0.09 -0.40 -0.04 1.21 0.67 1mveA1 ILE 74 HG23 -0.90 0.00 -0.19 -0.04 0.93 -0.19 1mveA1 ILE 74 HD13 -0.13 -0.00 -0.19 -0.04 0.88 0.52 1mveA1 THR 75 H -0.06 0.48 0.23 -0.55 8.28 8.39 1mveA1 THR 75 HA 0.11 0.59 0.85 -0.75 4.39 5.18 1mveA1 THR 75 HB 0.05 -0.06 0.26 -0.04 4.32 4.53 1mveA1 THR 75 HG23 0.05 0.03 -0.20 -0.04 1.22 1.06 1mveA1 GLY 76 H 0.05 0.18 0.25 -0.55 8.43 8.37 1mveA1 GLY 76 HA2 0.02 0.01 0.40 -0.51 4.01 3.94 1mveA1 GLY 76 HA3 -0.01 0.16 0.88 -0.51 4.01 4.54 1mveA1 LYS 77 H 0.02 0.52 0.04 -0.55 8.42 8.45 1mveA1 LYS 77 HA 0.22 0.14 0.52 -0.75 4.32 4.44 1mveA1 LYS 77 HB2 0.08 0.04 0.00 -0.04 1.87 1.95 1mveA1 LYS 77 HB3 0.06 0.08 -0.23 -0.04 1.79 1.66 1mveA1 LYS 77 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.32 1mveA1 LYS 77 HG3 0.04 0.02 -0.37 -0.04 1.46 1.11 1mveA1 LYS 77 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1mveA1 LYS 77 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 1mveA1 LYS 77 HE2 0.02 0.14 -0.10 -0.04 2.99 3.01 1mveA1 LYS 77 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 1mveA1 ALA 78 H 0.24 0.31 -0.00 -0.55 8.40 8.41 1mveA1 ALA 78 HA 0.30 -0.03 0.35 -0.75 4.34 4.21 1mveA1 ALA 78 HB3 0.22 0.04 -0.05 -0.04 1.41 1.57 1mveA1 GLY 79 H -0.02 0.10 0.15 -0.55 8.43 8.12 1mveA1 GLY 79 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.82 1mveA1 GLY 79 HA3 0.01 0.15 0.59 -0.51 4.01 4.25 1mveA1 ALA 80 H -0.03 0.57 -0.52 -0.55 8.40 7.87 1mveA1 ALA 80 HA -0.05 0.11 0.62 -0.75 4.34 4.27 1mveA1 ALA 80 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 1mveA1 GLN 81 H -0.15 0.01 0.00 -0.55 8.47 7.79 1mveA1 GLN 81 HA -0.17 0.21 0.68 -0.75 4.36 4.32 1mveA1 GLN 81 HB2 -0.30 -0.07 0.02 -0.04 2.15 1.76 1mveA1 GLN 81 HB3 -0.39 0.04 -0.11 -0.04 2.02 1.53 1mveA1 GLN 81 HG2 -0.81 0.11 -0.16 -0.04 2.40 1.50 1mveA1 GLN 81 HG3 -0.44 -0.14 -0.02 -0.04 2.39 1.74 1mveA1 GLN 81 HE21 -1.32 -0.01 -0.13 -0.04 6.97 5.48 1mveA1 GLN 81 HE22 -3.47 0.02 -0.17 -0.04 7.69 4.03 1mveA1 LYS 82 H -0.13 0.65 0.24 -0.55 8.42 8.62 1mveA1 LYS 82 HA -0.07 0.13 0.83 -0.75 4.32 4.44 1mveA1 LYS 82 HB2 -0.03 -0.11 -0.02 -0.04 1.87 1.67 1mveA1 LYS 82 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 1mveA1 LYS 82 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 1mveA1 LYS 82 HG3 -0.04 0.07 -0.24 -0.04 1.46 1.21 1mveA1 LYS 82 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.54 1mveA1 LYS 82 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1mveA1 LYS 82 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.98 1mveA1 LYS 82 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1mveA1 THR 83 H -0.08 0.17 0.14 -0.55 8.28 7.96 1mveA1 THR 83 HA -0.07 0.51 1.15 -0.75 4.39 5.22 1mveA1 THR 83 HB -0.10 -0.15 0.13 -0.04 4.32 4.16 1mveA1 THR 83 HG23 -0.20 0.01 -0.26 -0.04 1.22 0.73 1mveA1 SER 84 H -0.04 0.09 0.11 -0.55 8.46 8.08 1mveA1 SER 84 HA -0.04 0.14 0.58 -0.75 4.49 4.42 1mveA1 SER 84 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1mveA1 SER 84 HB3 0.00 0.11 -0.10 -0.04 3.93 3.91 1mveA1 GLU 85 H -0.07 0.05 0.08 -0.55 8.60 8.12 1mveA1 GLU 85 HA -0.11 0.31 0.55 -0.75 4.29 4.29 1mveA1 GLU 85 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.08 1mveA1 GLU 85 HB3 -0.12 0.06 -0.02 -0.04 1.99 1.88 1mveA1 GLU 85 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 1mveA1 GLU 85 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 1mveA1 LYS 86 H -0.31 0.47 0.44 -0.55 8.42 8.46 1mveA1 LYS 86 HA -0.28 0.12 0.75 -0.75 4.32 4.16 1mveA1 LYS 86 HB2 -0.28 -0.06 0.05 -0.04 1.87 1.54 1mveA1 LYS 86 HB3 -0.38 0.03 0.12 -0.04 1.79 1.52 1mveA1 LYS 86 HG2 -0.14 0.03 0.03 -0.04 1.46 1.34 1mveA1 LYS 86 HG3 -0.16 0.16 -0.46 -0.04 1.46 0.96 1mveA1 LYS 86 HD2 -0.17 -0.05 -0.04 -0.04 1.69 1.39 1mveA1 LYS 86 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 1mveA1 LYS 86 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1mveA1 LYS 86 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1mveA1 HIS 87 H -0.38 0.21 0.23 -0.55 8.41 7.92 1mveA1 HIS 87 HA -0.48 0.35 1.22 -0.75 4.63 4.97 1mveA1 HIS 87 HB2 -0.24 -0.03 0.07 -0.04 3.26 3.02 1mveA1 HIS 87 HB3 -0.22 0.03 -0.03 -0.04 3.20 2.94 1mveA1 HIS 87 HD2 -0.12 -0.00 -0.10 -0.04 6.97 6.70 1mveA1 HIS 87 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 1mveA1 HIS 88 H -0.44 0.60 0.37 -0.55 8.41 8.40 1mveA1 HIS 88 HA -0.18 0.11 1.01 -0.75 4.63 4.82 1mveA1 HIS 88 HB2 -1.01 -0.03 0.05 -0.04 3.26 2.23 1mveA1 HIS 88 HB3 -0.26 0.07 0.04 -0.04 3.20 3.01 1mveA1 HIS 88 HD2 -1.13 0.06 -0.17 -0.04 6.97 5.68 1mveA1 HIS 88 HE1 -0.27 -0.01 -0.02 -0.04 7.75 7.40 1mveA1 ALA 89 H -0.02 0.10 0.19 -0.55 8.40 8.13 1mveA1 ALA 89 HA 0.01 0.23 0.72 -0.75 4.34 4.53 1mveA1 ALA 89 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1mveA1 VAL 90 H 0.05 0.72 0.20 -0.55 8.24 8.65 1mveA1 VAL 90 HA -0.02 0.09 0.71 -0.75 4.13 4.16 1mveA1 VAL 90 HB 0.11 -0.07 -0.14 -0.04 2.12 1.98 1mveA1 VAL 90 HG13 -0.21 0.06 -0.24 -0.04 0.97 0.54 1mveA1 VAL 90 HG23 0.29 0.01 -0.24 -0.04 0.95 0.96 1mveA1 SER 91 H 0.02 0.23 0.03 -0.55 8.46 8.20 1mveA1 SER 91 HA 0.11 -0.01 0.65 -0.75 4.49 4.49 1mveA1 SER 91 HB2 0.05 -0.01 -0.17 -0.04 3.95 3.78 1mveA1 SER 91 HB3 0.07 0.00 0.04 -0.04 3.93 4.00 1mveA1 PRO 92 HA 0.09 0.01 0.34 -0.51 4.44 4.36 1mveA1 PRO 92 HB2 0.06 0.05 -0.03 -0.04 2.28 2.32 1mveA1 PRO 92 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 1mveA1 PRO 92 HG2 -0.00 0.09 -0.10 -0.04 2.03 1.98 1mveA1 PRO 92 HG3 0.00 0.03 0.01 -0.04 2.03 2.04 1mveA1 PRO 92 HD2 0.04 0.16 0.44 -0.04 3.68 4.28 1mveA1 PRO 92 HD3 0.06 0.03 0.05 -0.04 3.65 3.76 1mveA1 ALA 93 H 0.07 0.03 0.10 -0.55 8.40 8.05 1mveA1 ALA 93 HA 0.08 0.18 0.36 -0.75 4.34 4.21 1mveA1 ALA 93 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 1mveA1 ALA 94 H 0.10 0.65 0.32 -0.55 8.40 8.93 1mveA1 ALA 94 HA 0.26 0.11 0.35 -0.75 4.34 4.30 1mveA1 ALA 94 HB3 0.12 -0.00 0.11 -0.04 1.41 1.60 1mveA1 ASP 95 H 0.04 0.00 -0.25 -0.55 8.40 7.65 1mveA1 ASP 95 HA -0.00 0.26 0.78 -0.75 4.63 4.92 1mveA1 ASP 95 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 1mveA1 ASP 95 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.62 1mveA1 GLN 96 H 0.04 0.47 -0.37 -0.55 8.47 8.06 1mveA1 GLN 96 HA 0.00 0.19 0.82 -0.75 4.36 4.61 1mveA1 GLN 96 HB2 0.03 0.03 -0.05 -0.04 2.15 2.12 1mveA1 GLN 96 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1mveA1 GLN 96 HG2 0.03 -0.11 -0.13 -0.04 2.40 2.15 1mveA1 GLN 96 HG3 0.02 -0.09 -0.01 -0.04 2.39 2.27 1mveA1 GLN 96 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 1mveA1 GLN 96 HE22 0.01 -0.07 -0.07 -0.04 7.69 7.52 1mveA1 ALA 97 H -0.01 0.39 -0.06 -0.55 8.40 8.17 1mveA1 ALA 97 HA -0.02 0.11 0.64 -0.75 4.34 4.31 1mveA1 ALA 97 HB3 -0.09 0.00 -0.09 -0.04 1.41 1.19 1mveA1 PHE 98 H 0.18 0.08 0.14 -0.55 8.34 8.19 1mveA1 PHE 98 HA 0.01 0.27 0.72 -0.75 4.62 4.86 1mveA1 PHE 98 HB2 -0.07 -0.08 0.11 -0.04 3.15 3.07 1mveA1 PHE 98 HB3 -0.07 -0.05 -0.02 -0.04 3.06 2.88 1mveA1 PHE 98 HD2 -0.06 -0.07 -0.26 -0.04 7.28 6.85 1mveA1 PHE 98 HE2 -0.07 0.03 -0.29 -0.04 7.38 7.02 1mveA1 PHE 98 HZ -0.15 0.03 -0.22 -0.04 7.32 6.94 1mveA1 HIS 99 H 0.19 0.36 0.33 -0.55 8.41 8.75 1mveA1 HIS 99 HA -0.05 0.12 0.68 -0.75 4.63 4.63 1mveA1 HIS 99 HB2 -0.36 0.06 0.01 -0.04 3.26 2.93 1mveA1 HIS 99 HB3 -0.51 -0.12 0.00 -0.04 3.20 2.53 1mveA1 HIS 99 HD2 0.07 0.10 -0.25 -0.04 6.97 6.84 1mveA1 HIS 99 HE1 0.02 0.27 -0.18 -0.04 7.75 7.81 1mveA1 THR 100 H -0.04 0.10 0.17 -0.55 8.28 7.96 1mveA1 THR 100 HA -0.11 0.32 0.95 -0.75 4.39 4.80 1mveA1 THR 100 HB 0.05 -0.18 0.20 -0.04 4.32 4.36 1mveA1 THR 100 HG23 0.14 0.00 -0.24 -0.04 1.22 1.08 1mveA1 TYR 101 H 0.19 0.78 0.35 -0.55 8.29 9.06 1mveA1 TYR 101 HA 0.02 0.23 0.97 -0.75 4.56 5.03 1mveA1 TYR 101 HB2 0.04 0.05 0.22 -0.04 3.06 3.32 1mveA1 TYR 101 HB3 -0.04 0.01 0.05 -0.04 2.98 2.95 1mveA1 TYR 101 HD2 -0.17 0.10 0.05 -0.04 7.15 7.08 1mveA1 TYR 101 HE2 -0.08 0.03 -0.01 -0.04 6.85 6.76 1mveA1 GLY 102 H 0.13 0.58 0.38 -0.55 8.43 8.97 1mveA1 GLY 102 HA2 0.12 0.44 1.24 -0.51 4.01 5.30 1mveA1 GLY 102 HA3 0.07 -0.10 0.29 -0.51 4.01 3.75 1mveA1 LEU 103 H 0.09 0.67 0.40 -0.55 8.37 8.99 1mveA1 LEU 103 HA -0.18 0.30 1.03 -0.75 4.35 4.75 1mveA1 LEU 103 HB2 -0.05 0.04 -0.02 -0.04 1.64 1.56 1mveA1 LEU 103 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 1mveA1 LEU 103 HG -0.31 -0.02 -0.08 -0.04 1.64 1.19 1mveA1 LEU 103 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.38 1mveA1 LEU 103 HD23 -0.72 0.02 -0.03 -0.04 0.89 0.11 1mveA1 GLU 104 H -0.10 0.64 0.39 -0.55 8.60 8.99 1mveA1 GLU 104 HA -0.06 0.26 1.11 -0.75 4.29 4.84 1mveA1 GLU 104 HB2 0.17 -0.08 0.13 -0.04 2.09 2.26 1mveA1 GLU 104 HB3 0.18 0.01 -0.04 -0.04 1.99 2.09 1mveA1 GLU 104 HG2 -0.61 -0.00 -0.06 -0.04 2.34 1.63 1mveA1 GLU 104 HG3 -0.13 -0.04 -0.35 -0.04 2.34 1.78 1mveA1 TRP 105 H 0.23 0.69 0.33 -0.55 7.97 8.67 1mveA1 TRP 105 HA -0.17 0.22 1.11 -0.75 4.62 5.03 1mveA1 TRP 105 HB2 -0.03 0.01 -0.15 -0.04 3.23 3.02 1mveA1 TRP 105 HB3 0.20 -0.02 0.09 -0.04 3.23 3.45 1mveA1 TRP 105 HD1 -0.02 0.09 0.07 -0.04 7.22 7.32 1mveA1 TRP 105 HE1 0.15 0.19 -0.03 -0.04 10.20 10.47 1mveA1 TRP 105 HE3 0.13 0.03 -0.14 -0.04 7.59 7.57 1mveA1 TRP 105 HZ2 -0.08 0.32 -0.20 -0.04 7.44 7.44 1mveA1 TRP 105 HZ3 -0.03 0.18 0.03 -0.04 7.13 7.26 1mveA1 TRP 105 HH2 -0.13 0.13 -0.16 -0.04 7.19 6.98 1mveA1 THR 106 H -0.25 0.70 0.39 -0.55 8.28 8.57 1mveA1 THR 106 HA -1.33 0.18 0.86 -0.75 4.39 3.34 1mveA1 THR 106 HB -1.18 0.05 0.20 -0.04 4.32 3.35 1mveA1 THR 106 HG23 -0.76 0.03 -0.18 -0.04 1.22 0.27 1mveA1 PRO 107 HA -0.16 0.23 0.48 -0.51 4.44 4.49 1mveA1 PRO 107 HB2 -0.11 0.02 0.04 -0.04 2.28 2.19 1mveA1 PRO 107 HB3 -0.25 0.06 0.13 -0.04 2.02 1.92 1mveA1 PRO 107 HG2 -0.22 -0.03 0.09 -0.04 2.03 1.83 1mveA1 PRO 107 HG3 -0.23 0.07 0.09 -0.04 2.03 1.92 1mveA1 PRO 107 HD2 -0.92 0.05 0.27 -0.04 3.68 3.03 1mveA1 PRO 107 HD3 -1.74 0.18 0.17 -0.04 3.65 2.22 1mveA1 ASN 108 H -0.24 -0.03 -0.34 -0.55 8.53 7.37 1mveA1 ASN 108 HA 0.04 0.21 0.86 -0.75 4.76 5.11 1mveA1 ASN 108 HB2 0.13 0.00 -0.03 -0.04 2.88 2.95 1mveA1 ASN 108 HB3 0.10 -0.02 0.06 -0.04 2.79 2.89 1mveA1 ASN 108 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 1mveA1 ASN 108 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.72 1mveA1 TYR 109 H -0.23 0.14 0.02 -0.55 8.29 7.67 1mveA1 TYR 109 HA 0.11 0.23 0.77 -0.75 4.56 4.91 1mveA1 TYR 109 HB2 0.10 0.13 0.02 -0.04 3.06 3.27 1mveA1 TYR 109 HB3 0.06 -0.01 -0.30 -0.04 2.98 2.69 1mveA1 TYR 109 HD2 0.06 0.01 -0.41 -0.04 7.15 6.77 1mveA1 TYR 109 HE2 0.08 -0.01 -0.15 -0.04 6.85 6.74 1mveA1 VAL 110 H 0.32 0.60 0.39 -0.55 8.24 9.00 1mveA1 VAL 110 HA 0.02 0.42 1.04 -0.75 4.13 4.86 1mveA1 VAL 110 HB 0.09 -0.09 0.14 -0.04 2.12 2.23 1mveA1 VAL 110 HG13 -0.93 0.01 -0.06 -0.04 0.97 -0.05 1mveA1 VAL 110 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1mveA1 ARG 111 H -0.01 0.55 0.39 -0.55 8.46 8.83 1mveA1 ARG 111 HA 0.42 0.26 1.13 -0.75 4.34 5.40 1mveA1 ARG 111 HB2 0.35 -0.04 -0.13 -0.04 1.90 2.04 1mveA1 ARG 111 HB3 0.25 -0.08 0.05 -0.04 1.80 1.98 1mveA1 ARG 111 HG2 0.19 0.07 -0.19 -0.04 1.67 1.70 1mveA1 ARG 111 HG3 0.16 0.02 0.06 -0.04 1.67 1.87 1mveA1 ARG 111 HD2 0.14 -0.04 -0.10 -0.04 3.22 3.18 1mveA1 ARG 111 HD3 0.12 -0.03 -0.17 -0.04 3.22 3.10 1mveA1 TRP 112 H 0.63 0.70 0.41 -0.55 7.97 9.17 1mveA1 TRP 112 HA 0.10 0.37 1.07 -0.75 4.62 5.40 1mveA1 TRP 112 HB2 0.02 -0.12 0.16 -0.04 3.23 3.25 1mveA1 TRP 112 HB3 0.18 0.07 0.02 -0.04 3.23 3.46 1mveA1 TRP 112 HD1 0.20 0.04 -0.01 -0.04 7.22 7.41 1mveA1 TRP 112 HE1 0.16 0.44 0.10 -0.04 10.20 10.86 1mveA1 TRP 112 HE3 0.09 0.10 -0.22 -0.04 7.59 7.52 1mveA1 TRP 112 HZ2 0.07 0.11 -0.08 -0.04 7.44 7.50 1mveA1 TRP 112 HZ3 0.10 -0.03 -0.18 -0.04 7.13 6.98 1mveA1 TRP 112 HH2 0.07 -0.03 -0.14 -0.04 7.19 7.05 1mveA1 THR 113 H 0.20 0.65 0.35 -0.55 8.28 8.93 1mveA1 THR 113 HA 0.14 0.25 0.89 -0.75 4.39 4.92 1mveA1 THR 113 HB 0.07 -0.05 -0.38 -0.04 4.32 3.91 1mveA1 THR 113 HG23 0.09 -0.01 -0.44 -0.04 1.22 0.81 1mveA1 VAL 114 H 0.07 0.77 0.20 -0.55 8.24 8.72 1mveA1 VAL 114 HA -0.14 0.24 0.91 -0.75 4.13 4.39 1mveA1 VAL 114 HB 0.02 0.04 0.13 -0.04 2.12 2.27 1mveA1 VAL 114 HG13 -0.30 -0.00 -0.07 -0.04 0.97 0.56 1mveA1 VAL 114 HG23 0.17 0.00 -0.16 -0.04 0.95 0.92 1mveA1 ASP 115 H -0.06 0.68 0.28 -0.55 8.40 8.75 1mveA1 ASP 115 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 1mveA1 ASP 115 HB2 0.07 0.17 -0.06 -0.04 2.71 2.85 1mveA1 ASP 115 HB3 0.08 0.02 0.24 -0.04 2.70 2.99 1mveA1 GLY 116 H 0.05 0.10 -0.30 -0.55 8.43 7.74 1mveA1 GLY 116 HA2 0.05 -0.04 0.19 -0.51 4.01 3.70 1mveA1 GLY 116 HA3 0.06 0.12 0.36 -0.51 4.01 4.03 1mveA1 GLN 117 H 0.05 0.55 -0.57 -0.55 8.47 7.95 1mveA1 GLN 117 HA 0.05 0.09 0.84 -0.75 4.36 4.58 1mveA1 GLN 117 HB2 0.04 0.15 0.14 -0.04 2.15 2.44 1mveA1 GLN 117 HB3 0.04 0.04 -0.01 -0.04 2.02 2.05 1mveA1 GLN 117 HG2 0.04 0.08 -0.08 -0.04 2.40 2.40 1mveA1 GLN 117 HG3 0.04 -0.00 0.02 -0.04 2.39 2.41 1mveA1 GLN 117 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 1mveA1 GLN 117 HE22 0.03 0.01 0.01 -0.04 7.69 7.71 1mveA1 GLU 118 H 0.05 0.12 0.16 -0.55 8.60 8.38 1mveA1 GLU 118 HA 0.10 0.16 0.59 -0.75 4.29 4.39 1mveA1 GLU 118 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 1mveA1 GLU 118 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 1mveA1 GLU 118 HG2 0.07 -0.01 -0.35 -0.04 2.34 2.01 1mveA1 GLU 118 HG3 0.12 0.09 -0.00 -0.04 2.34 2.51 1mveA1 VAL 119 H 0.11 0.52 0.43 -0.55 8.24 8.74 1mveA1 VAL 119 HA 0.01 0.20 0.93 -0.75 4.13 4.52 1mveA1 VAL 119 HB -0.13 -0.03 0.10 -0.04 2.12 2.02 1mveA1 VAL 119 HG13 0.08 0.04 -0.11 -0.04 0.97 0.94 1mveA1 VAL 119 HG23 -0.14 0.00 -0.22 -0.04 0.95 0.55 1mveA1 ARG 120 H 0.11 0.25 0.31 -0.55 8.46 8.58 1mveA1 ARG 120 HA 0.01 0.11 0.44 -0.75 4.34 4.15 1mveA1 ARG 120 HB2 -0.41 0.18 -0.03 -0.04 1.90 1.61 1mveA1 ARG 120 HB3 -0.42 -0.08 -0.01 -0.04 1.80 1.25 1mveA1 ARG 120 HG2 -0.01 -0.04 -0.33 -0.04 1.67 1.24 1mveA1 ARG 120 HG3 -0.12 0.03 -0.01 -0.04 1.67 1.53 1mveA1 ARG 120 HD2 -0.55 0.03 -0.07 -0.04 3.22 2.59 1mveA1 ARG 120 HD3 -2.35 -0.04 -0.12 -0.04 3.22 0.68 1mveA1 LYS 121 H 0.12 0.30 0.12 -0.55 8.42 8.40 1mveA1 LYS 121 HA 0.38 0.28 0.90 -0.75 4.32 5.13 1mveA1 LYS 121 HB2 0.11 -0.01 -0.07 -0.04 1.87 1.86 1mveA1 LYS 121 HB3 0.08 -0.02 0.09 -0.04 1.79 1.90 1mveA1 LYS 121 HG2 0.07 -0.01 -0.25 -0.04 1.46 1.23 1mveA1 LYS 121 HG3 0.08 0.03 -0.05 -0.04 1.46 1.49 1mveA1 LYS 121 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 1mveA1 LYS 121 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1mveA1 LYS 121 HE2 -0.33 -0.00 -0.13 -0.04 2.99 2.49 1mveA1 LYS 121 HE3 -0.96 -0.01 -0.13 -0.04 2.99 1.84 1mveA1 THR 122 H 0.45 0.68 0.32 -0.55 8.28 9.18 1mveA1 THR 122 HA 0.17 0.17 1.01 -0.75 4.39 4.98 1mveA1 THR 122 HB 0.39 -0.03 0.15 -0.04 4.32 4.79 1mveA1 THR 122 HG23 0.16 0.01 -0.13 -0.04 1.22 1.22 1mveA1 GLU 123 H 0.12 0.20 0.15 -0.55 8.60 8.53 1mveA1 GLU 123 HA 0.20 0.30 1.13 -0.75 4.29 5.16 1mveA1 GLU 123 HB2 0.08 -0.03 0.12 -0.04 2.09 2.21 1mveA1 GLU 123 HB3 0.10 0.03 0.04 -0.04 1.99 2.13 1mveA1 GLU 123 HG2 0.13 0.03 -0.12 -0.04 2.34 2.34 1mveA1 GLU 123 HG3 0.09 -0.05 -0.26 -0.04 2.34 2.07 1mveA1 GLY 124 H 0.12 0.56 0.21 -0.55 8.43 8.78 1mveA1 GLY 124 HA2 0.08 0.07 0.31 -0.51 4.01 3.96 1mveA1 GLY 124 HA3 0.07 0.03 0.45 -0.51 4.01 4.06 1mveA1 GLY 125 H 0.06 0.13 0.17 -0.55 8.43 8.24 1mveA1 GLY 125 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1mveA1 GLY 125 HA3 0.06 0.06 0.37 -0.51 4.01 4.00 1mveA1 GLN 126 H 0.07 0.17 0.16 -0.55 8.47 8.32 1mveA1 GLN 126 HA 0.06 0.07 0.38 -0.75 4.36 4.11 1mveA1 GLN 126 HB2 0.09 0.01 0.01 -0.04 2.15 2.23 1mveA1 GLN 126 HB3 0.07 0.04 -0.11 -0.04 2.02 1.97 1mveA1 GLN 126 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 1mveA1 GLN 126 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.35 1mveA1 GLN 126 HE21 -0.00 0.42 -0.17 -0.04 6.97 7.18 1mveA1 GLN 126 HE22 0.00 -0.14 -0.17 -0.04 7.69 7.34 1mveA1 VAL 127 H 0.11 0.53 -0.35 -0.55 8.24 7.98 1mveA1 VAL 127 HA 0.13 0.05 0.24 -0.75 4.13 3.80 1mveA1 VAL 127 HB 0.13 -0.05 -0.16 -0.04 2.12 2.01 1mveA1 VAL 127 HG13 0.17 0.01 -0.40 -0.04 0.97 0.71 1mveA1 VAL 127 HG23 0.17 0.04 -0.12 -0.04 0.95 0.99 1mveA1 SER 128 H 0.09 0.22 -0.60 -0.55 8.46 7.63 1mveA1 SER 128 HA 0.11 0.17 0.44 -0.75 4.49 4.46 1mveA1 SER 128 HB2 0.07 0.14 -0.01 -0.04 3.95 4.12 1mveA1 SER 128 HB3 0.07 -0.02 0.03 -0.04 3.93 3.96 1mveA1 ASN 129 H 0.09 0.39 -0.48 -0.55 8.53 7.98 1mveA1 ASN 129 HA 0.08 0.14 0.75 -0.75 4.76 4.98 1mveA1 ASN 129 HB2 0.06 0.08 0.13 -0.04 2.88 3.11 1mveA1 ASN 129 HB3 0.06 -0.06 0.24 -0.04 2.79 2.99 1mveA1 ASN 129 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.95 1mveA1 ASN 129 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.70 1mveA1 LEU 130 H 0.16 0.37 -0.53 -0.55 8.37 7.82 1mveA1 LEU 130 HA 0.05 0.09 0.67 -0.75 4.35 4.42 1mveA1 LEU 130 HB2 0.35 0.16 0.16 -0.04 1.64 2.27 1mveA1 LEU 130 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1mveA1 LEU 130 HG 0.05 0.09 -0.14 -0.04 1.64 1.61 1mveA1 LEU 130 HD13 -0.18 -0.03 -0.08 -0.04 0.93 0.60 1mveA1 LEU 130 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.67 1mveA1 THR 131 H 0.10 0.30 -0.27 -0.55 8.28 7.86 1mveA1 THR 131 HA 0.15 0.13 0.59 -0.75 4.39 4.50 1mveA1 THR 131 HB 0.05 -0.10 0.06 -0.04 4.32 4.28 1mveA1 THR 131 HG23 0.07 -0.00 -0.06 -0.04 1.22 1.19 1mveA1 GLY 132 H 0.03 0.04 0.11 -0.55 8.43 8.07 1mveA1 GLY 132 HA2 0.00 -0.04 0.30 -0.51 4.01 3.77 1mveA1 GLY 132 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 1mveA1 THR 133 H 0.03 0.09 0.13 -0.55 8.28 7.98 1mveA1 THR 133 HA 0.20 0.29 0.73 -0.75 4.39 4.86 1mveA1 THR 133 HB 0.08 -0.05 -0.25 -0.04 4.32 4.07 1mveA1 THR 133 HG23 -0.01 -0.02 -0.28 -0.04 1.22 0.87 1mveA1 GLN 134 H 0.27 0.64 0.36 -0.55 8.47 9.19 1mveA1 GLN 134 HA -0.05 0.14 0.57 -0.75 4.36 4.27 1mveA1 GLN 134 HB2 -0.11 0.00 -0.08 -0.04 2.15 1.91 1mveA1 GLN 134 HB3 -0.21 -0.07 -0.13 -0.04 2.02 1.57 1mveA1 GLN 134 HG2 -0.26 0.04 -0.29 -0.04 2.40 1.85 1mveA1 GLN 134 HG3 -0.32 0.07 -0.61 -0.04 2.39 1.49 1mveA1 GLN 134 HE21 -1.49 -0.04 -0.21 -0.04 6.97 5.19 1mveA1 GLN 134 HE22 -3.31 0.04 -0.22 -0.04 7.69 4.16 1mveA1 GLY 135 H -0.01 0.68 0.31 -0.55 8.43 8.87 1mveA1 GLY 135 HA2 0.08 0.21 0.92 -0.51 4.01 4.71 1mveA1 GLY 135 HA3 0.08 0.11 0.34 -0.51 4.01 4.03 1mveA1 LEU 136 H 0.11 0.15 0.26 -0.55 8.37 8.34 1mveA1 LEU 136 HA -0.24 0.26 1.01 -0.75 4.35 4.63 1mveA1 LEU 136 HB2 0.01 -0.02 0.03 -0.04 1.64 1.61 1mveA1 LEU 136 HB3 0.27 -0.09 0.16 -0.04 1.64 1.94 1mveA1 LEU 136 HG 0.14 0.06 -0.28 -0.04 1.64 1.52 1mveA1 LEU 136 HD13 -0.26 0.04 -0.05 -0.04 0.93 0.63 1mveA1 LEU 136 HD23 0.55 -0.02 -0.08 -0.04 0.89 1.29 1mveA1 ARG 137 H -0.59 0.90 0.39 -0.55 8.46 8.61 1mveA1 ARG 137 HA 0.04 0.22 1.10 -0.75 4.34 4.94 1mveA1 ARG 137 HB2 -2.09 0.02 -0.12 -0.04 1.90 -0.33 1mveA1 ARG 137 HB3 -0.35 -0.02 0.02 -0.04 1.80 1.41 1mveA1 ARG 137 HG2 0.05 -0.01 -0.39 -0.04 1.67 1.28 1mveA1 ARG 137 HG3 -0.30 0.02 -0.38 -0.04 1.67 0.97 1mveA1 ARG 137 HD2 -0.11 -0.03 -0.21 -0.04 3.22 2.82 1mveA1 ARG 137 HD3 0.08 0.00 -0.19 -0.04 3.22 3.07 1mveA1 PHE 138 H 0.14 0.55 0.33 -0.55 8.34 8.81 1mveA1 PHE 138 HA 0.12 0.22 0.76 -0.75 4.62 4.97 1mveA1 PHE 138 HB2 -0.07 -0.16 0.08 -0.04 3.15 2.96 1mveA1 PHE 138 HB3 -0.03 0.16 0.04 -0.04 3.06 3.19 1mveA1 PHE 138 HD2 -0.01 0.08 -0.10 -0.04 7.28 7.21 1mveA1 PHE 138 HE2 0.25 -0.07 -0.16 -0.04 7.38 7.36 1mveA1 PHE 138 HZ 0.22 -0.07 -0.14 -0.04 7.32 7.29 1mveA1 ASN 139 H 0.38 0.18 0.17 -0.55 8.53 8.72 1mveA1 ASN 139 HA 0.19 0.27 0.90 -0.75 4.76 5.36 1mveA1 ASN 139 HB2 0.22 0.09 0.18 -0.04 2.88 3.32 1mveA1 ASN 139 HB3 0.32 -0.06 -0.12 -0.04 2.79 2.89 1mveA1 ASN 139 HD21 0.00 -0.04 -0.20 -0.04 7.03 6.75 1mveA1 ASN 139 HD22 0.17 -0.02 -0.18 -0.04 7.74 7.67 1mveA1 LEU 140 H 0.19 0.63 0.31 -0.55 8.37 8.95 1mveA1 LEU 140 HA 0.09 0.37 0.98 -0.75 4.35 5.04 1mveA1 LEU 140 HB2 -0.01 0.02 -0.19 -0.04 1.64 1.42 1mveA1 LEU 140 HB3 -0.02 -0.10 0.08 -0.04 1.64 1.57 1mveA1 LEU 140 HG -0.08 0.09 -0.02 -0.04 1.64 1.59 1mveA1 LEU 140 HD13 -0.14 0.00 -0.32 -0.04 0.93 0.43 1mveA1 LEU 140 HD23 -0.09 0.04 -0.08 -0.04 0.89 0.71 1mveA1 TRP 141 H -0.10 0.66 0.30 -0.55 7.97 8.28 1mveA1 TRP 141 HA -0.12 0.12 0.52 -0.75 4.62 4.40 1mveA1 TRP 141 HB2 -0.12 -0.17 0.08 -0.04 3.23 2.97 1mveA1 TRP 141 HB3 -0.07 0.10 -0.19 -0.04 3.23 3.03 1mveA1 TRP 141 HD1 0.06 -0.03 -0.44 -0.04 7.22 6.77 1mveA1 TRP 141 HE1 0.10 0.02 -0.25 -0.04 10.20 10.04 1mveA1 TRP 141 HE3 -0.06 0.03 -0.23 -0.04 7.59 7.28 1mveA1 TRP 141 HZ2 0.33 0.02 -0.18 -0.04 7.44 7.56 1mveA1 TRP 141 HZ3 0.24 0.08 -0.20 -0.04 7.13 7.22 1mveA1 TRP 141 HH2 0.46 -0.02 -0.15 -0.04 7.19 7.43 1mveA1 SER 142 H 0.19 0.14 0.10 -0.55 8.46 8.34 1mveA1 SER 142 HA -0.47 0.23 1.01 -0.75 4.49 4.51 1mveA1 SER 142 HB2 -0.55 0.06 -0.23 -0.04 3.95 3.19 1mveA1 SER 142 HB3 -0.54 -0.14 -0.04 -0.04 3.93 3.16 1mveA1 SER 143 H -0.45 0.38 0.14 -0.55 8.46 7.98 1mveA1 SER 143 HA 0.29 0.29 0.89 -0.75 4.49 5.21 1mveA1 SER 143 HB2 -0.20 0.04 -0.02 -0.04 3.95 3.73 1mveA1 SER 143 HB3 -0.11 0.06 0.03 -0.04 3.93 3.87 1mveA1 GLU 144 H 0.18 0.62 0.28 -0.55 8.60 9.14 1mveA1 GLU 144 HA 0.02 0.15 0.60 -0.75 4.29 4.31 1mveA1 GLU 144 HB2 0.10 -0.03 0.08 -0.04 2.09 2.21 1mveA1 GLU 144 HB3 0.06 -0.02 0.15 -0.04 1.99 2.15 1mveA1 GLU 144 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 1mveA1 GLU 144 HG3 0.07 0.10 -0.23 -0.04 2.34 2.24 1mveA1 SER 145 H 0.17 0.09 -0.47 -0.55 8.46 7.70 1mveA1 SER 145 HA 0.10 0.16 0.78 -0.75 4.49 4.78 1mveA1 SER 145 HB2 0.14 0.08 0.04 -0.04 3.95 4.17 1mveA1 SER 145 HB3 0.33 0.04 0.13 -0.04 3.93 4.38 1mveA1 ALA 146 H 0.06 0.34 -0.03 -0.55 8.40 8.23 1mveA1 ALA 146 HA 0.03 0.28 0.06 -0.75 4.34 3.96 1mveA1 ALA 146 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1mveA1 ALA 147 H 0.08 0.06 -0.34 -0.55 8.40 7.65 1mveA1 ALA 147 HA 0.04 0.12 0.38 -0.75 4.34 4.13 1mveA1 ALA 147 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1mveA1 TRP 148 H 0.24 0.17 -0.29 -0.55 7.97 7.55 1mveA1 TRP 148 HA -0.02 0.16 0.55 -0.75 4.62 4.55 1mveA1 TRP 148 HB2 -0.01 -0.07 0.02 -0.04 3.23 3.12 1mveA1 TRP 148 HB3 -0.03 0.03 0.08 -0.04 3.23 3.27 1mveA1 TRP 148 HD1 0.01 0.03 0.02 -0.04 7.22 7.24 1mveA1 TRP 148 HE1 0.01 0.01 -0.06 -0.04 10.20 10.12 1mveA1 TRP 148 HE3 -0.04 -0.07 -0.07 -0.04 7.59 7.37 1mveA1 TRP 148 HZ2 0.01 0.02 -0.12 -0.04 7.44 7.30 1mveA1 TRP 148 HZ3 0.01 -0.03 -0.12 -0.04 7.13 6.95 1mveA1 TRP 148 HH2 0.11 0.01 -0.15 -0.04 7.19 7.13 1mveA1 VAL 149 H 0.03 0.36 0.01 -0.55 8.24 8.09 1mveA1 VAL 149 HA -0.36 0.21 0.96 -0.75 4.13 4.19 1mveA1 VAL 149 HB -0.34 -0.13 -0.04 -0.04 2.12 1.57 1mveA1 VAL 149 HG13 -0.92 -0.03 -0.22 -0.04 0.97 -0.24 1mveA1 VAL 149 HG23 -0.11 0.09 -0.09 -0.04 0.95 0.80 1mveA1 GLY 150 H -0.02 0.28 -0.06 -0.55 8.43 8.08 1mveA1 GLY 150 HA2 -0.02 0.11 0.39 -0.51 4.01 3.98 1mveA1 GLY 150 HA3 -0.05 0.10 0.72 -0.51 4.01 4.26 1mveA1 GLN 151 H -0.01 0.11 0.11 -0.55 8.47 8.13 1mveA1 GLN 151 HA 0.04 -0.00 0.41 -0.75 4.36 4.06 1mveA1 GLN 151 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1mveA1 GLN 151 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 1mveA1 GLN 151 HG2 0.01 0.10 -0.18 -0.04 2.40 2.29 1mveA1 GLN 151 HG3 0.03 -0.04 0.05 -0.04 2.39 2.39 1mveA1 GLN 151 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1mveA1 GLN 151 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1mveA1 PHE 152 H 0.15 0.07 0.08 -0.55 8.34 8.08 1mveA1 PHE 152 HA -0.11 0.30 0.33 -0.75 4.62 4.39 1mveA1 PHE 152 HB2 -0.09 0.07 0.04 -0.04 3.15 3.12 1mveA1 PHE 152 HB3 -0.07 -0.07 0.13 -0.04 3.06 3.01 1mveA1 PHE 152 HD2 -0.16 0.08 -0.07 -0.04 7.28 7.09 1mveA1 PHE 152 HE2 -0.80 0.03 -0.20 -0.04 7.38 6.36 1mveA1 PHE 152 HZ -0.75 0.04 -0.20 -0.04 7.32 6.36 1mveA1 ASP 153 H -0.08 0.69 0.11 -0.55 8.40 8.56 1mveA1 ASP 153 HA -0.24 0.04 0.57 -0.75 4.63 4.25 1mveA1 ASP 153 HB2 -0.10 0.03 0.10 -0.04 2.71 2.70 1mveA1 ASP 153 HB3 -0.13 0.06 0.24 -0.04 2.70 2.83 1mveA1 GLU 154 H -0.61 0.36 0.02 -0.55 8.60 7.81 1mveA1 GLU 154 HA -1.01 0.09 0.26 -0.75 4.29 2.88 1mveA1 GLU 154 HB2 -0.20 0.01 -0.03 -0.04 2.09 1.84 1mveA1 GLU 154 HB3 -0.18 0.03 0.02 -0.04 1.99 1.81 1mveA1 GLU 154 HG2 -1.29 -0.02 -0.10 -0.04 2.34 0.89 1mveA1 GLU 154 HG3 -0.37 0.10 0.07 -0.04 2.34 2.10 1mveA1 SER 155 H -0.21 0.02 -0.28 -0.55 8.46 7.44 1mveA1 SER 155 HA -0.08 0.10 0.36 -0.75 4.49 4.12 1mveA1 SER 155 HB2 -0.06 0.04 0.07 -0.04 3.95 3.97 1mveA1 SER 155 HB3 -0.09 -0.07 0.07 -0.04 3.93 3.80 1mveA1 LYS 156 H -0.17 0.27 -0.43 -0.55 8.42 7.53 1mveA1 LYS 156 HA -0.05 0.11 0.53 -0.75 4.32 4.16 1mveA1 LYS 156 HB2 -0.09 -0.14 0.07 -0.04 1.87 1.67 1mveA1 LYS 156 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 1mveA1 LYS 156 HG2 -0.04 0.07 0.06 -0.04 1.46 1.51 1mveA1 LYS 156 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.46 1mveA1 LYS 156 HD2 -0.05 -0.11 0.09 -0.04 1.69 1.58 1mveA1 LYS 156 HD3 -0.05 -0.05 0.17 -0.04 1.68 1.71 1mveA1 LYS 156 HE2 -0.02 0.06 0.11 -0.04 2.99 3.11 1mveA1 LYS 156 HE3 -0.01 -0.06 0.07 -0.04 2.99 2.95 1mveA1 LEU 157 H -0.11 0.27 -0.30 -0.55 8.37 7.68 1mveA1 LEU 157 HA -0.07 0.01 0.25 -0.75 4.35 3.78 1mveA1 LEU 157 HB2 -0.01 0.10 0.07 -0.04 1.64 1.75 1mveA1 LEU 157 HB3 0.00 -0.05 0.08 -0.04 1.64 1.62 1mveA1 LEU 157 HG -0.14 -0.03 -0.05 -0.04 1.64 1.38 1mveA1 LEU 157 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 1mveA1 LEU 157 HD23 -0.03 0.06 -0.17 -0.04 0.89 0.70 1mveA1 PRO 158 HA -0.12 0.10 0.54 -0.51 4.44 4.45 1mveA1 PRO 158 HB2 -0.34 0.06 -0.02 -0.04 2.28 1.94 1mveA1 PRO 158 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1mveA1 PRO 158 HG2 0.22 0.00 0.06 -0.04 2.03 2.27 1mveA1 PRO 158 HG3 0.18 0.01 0.08 -0.04 2.03 2.26 1mveA1 PRO 158 HD2 0.05 0.11 0.35 -0.04 3.68 4.15 1mveA1 PRO 158 HD3 0.04 0.01 0.19 -0.04 3.65 3.86 1mveA1 LEU 159 H -0.39 0.56 0.35 -0.55 8.37 8.35 1mveA1 LEU 159 HA -0.15 0.21 0.92 -0.75 4.35 4.58 1mveA1 LEU 159 HB2 -0.18 -0.07 0.02 -0.04 1.64 1.37 1mveA1 LEU 159 HB3 -0.12 0.01 -0.02 -0.04 1.64 1.47 1mveA1 LEU 159 HG -0.10 -0.05 -0.47 -0.04 1.64 0.99 1mveA1 LEU 159 HD13 -0.07 -0.05 -0.28 -0.04 0.93 0.50 1mveA1 LEU 159 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 1mveA1 PHE 160 H 0.05 0.25 0.18 -0.55 8.34 8.27 1mveA1 PHE 160 HA -0.23 0.34 1.14 -0.75 4.62 5.11 1mveA1 PHE 160 HB2 -0.16 -0.02 -0.01 -0.04 3.15 2.92 1mveA1 PHE 160 HB3 -0.77 0.06 -0.06 -0.04 3.06 2.24 1mveA1 PHE 160 HD2 0.08 0.05 -0.19 -0.04 7.28 7.18 1mveA1 PHE 160 HE2 0.21 0.07 -0.20 -0.04 7.38 7.43 1mveA1 PHE 160 HZ 0.18 0.08 -0.12 -0.04 7.32 7.42 1mveA1 GLN 161 H -0.31 0.61 0.41 -0.55 8.47 8.64 1mveA1 GLN 161 HA -0.15 0.36 1.24 -0.75 4.36 5.06 1mveA1 GLN 161 HB2 -0.13 -0.01 0.07 -0.04 2.15 2.04 1mveA1 GLN 161 HB3 -0.19 -0.15 0.17 -0.04 2.02 1.81 1mveA1 GLN 161 HG2 -0.17 -0.02 -0.34 -0.04 2.40 1.84 1mveA1 GLN 161 HG3 -0.10 0.20 -0.21 -0.04 2.39 2.23 1mveA1 GLN 161 HE21 0.11 0.11 -0.05 -0.04 6.97 7.09 1mveA1 GLN 161 HE22 -0.06 0.02 -0.17 -0.04 7.69 7.43 1mveA1 PHE 162 H 0.03 0.73 0.27 -0.55 8.34 8.81 1mveA1 PHE 162 HA -0.14 0.24 1.08 -0.75 4.62 5.05 1mveA1 PHE 162 HB2 -0.10 0.02 0.12 -0.04 3.15 3.15 1mveA1 PHE 162 HB3 0.10 0.02 -0.11 -0.04 3.06 3.03 1mveA1 PHE 162 HD2 -0.12 0.11 -0.08 -0.04 7.28 7.14 1mveA1 PHE 162 HE2 -0.27 -0.02 -0.10 -0.04 7.38 6.94 1mveA1 PHE 162 HZ -0.01 -0.08 -0.11 -0.04 7.32 7.08 1mveA1 ILE 163 H -0.16 0.84 0.30 -0.55 8.25 8.67 1mveA1 ILE 163 HA -0.08 0.20 0.99 -0.75 4.18 4.53 1mveA1 ILE 163 HB -0.78 -0.00 0.13 -0.04 1.89 1.20 1mveA1 ILE 163 HG12 -0.38 0.07 -0.29 -0.04 1.49 0.84 1mveA1 ILE 163 HG13 -0.41 0.07 -0.25 -0.04 1.21 0.58 1mveA1 ILE 163 HG23 -0.35 -0.06 -0.16 -0.04 0.93 0.32 1mveA1 ILE 163 HD13 -0.96 -0.04 -0.14 -0.04 0.88 -0.31 1mveA1 ASN 164 H 0.04 0.57 0.26 -0.55 8.53 8.86 1mveA1 ASN 164 HA 0.12 0.26 0.60 -0.75 4.76 4.99 1mveA1 ASN 164 HB2 -0.18 0.01 0.05 -0.04 2.88 2.72 1mveA1 ASN 164 HB3 -0.32 -0.13 0.15 -0.04 2.79 2.45 1mveA1 ASN 164 HD21 0.05 -0.09 -0.00 -0.04 7.03 6.94 1mveA1 ASN 164 HD22 -0.19 -0.05 -0.02 -0.04 7.74 7.44 1mveA1 TRP 165 H -0.15 0.24 0.21 -0.55 7.97 7.73 1mveA1 TRP 165 HA 0.31 0.23 0.46 -0.75 4.62 4.87 1mveA1 TRP 165 HB2 0.07 -0.05 0.06 -0.04 3.23 3.28 1mveA1 TRP 165 HB3 0.09 0.15 0.13 -0.04 3.23 3.56 1mveA1 TRP 165 HD1 0.03 0.11 -0.17 -0.04 7.22 7.15 1mveA1 TRP 165 HE1 0.02 -0.00 -0.07 -0.04 10.20 10.10 1mveA1 TRP 165 HE3 0.11 0.05 -0.64 -0.04 7.59 7.07 1mveA1 TRP 165 HZ2 0.06 0.01 -0.10 -0.04 7.44 7.37 1mveA1 TRP 165 HZ3 0.12 -0.04 -0.24 -0.04 7.13 6.93 1mveA1 TRP 165 HH2 0.09 -0.03 -0.15 -0.04 7.19 7.06 1mveA1 VAL 166 H 0.42 0.52 0.37 -0.55 8.24 9.00 1mveA1 VAL 166 HA 0.47 0.30 1.06 -0.75 4.13 5.21 1mveA1 VAL 166 HB 0.66 -0.08 0.12 -0.04 2.12 2.78 1mveA1 VAL 166 HG13 0.40 -0.01 -0.17 -0.04 0.97 1.15 1mveA1 VAL 166 HG23 0.50 0.03 -0.09 -0.04 0.95 1.35 1mveA1 LYS 167 H 0.35 0.66 0.36 -0.55 8.42 9.24 1mveA1 LYS 167 HA -0.16 0.25 1.13 -0.75 4.32 4.78 1mveA1 LYS 167 HB2 0.28 -0.06 0.08 -0.04 1.87 2.13 1mveA1 LYS 167 HB3 -0.35 -0.01 -0.02 -0.04 1.79 1.37 1mveA1 LYS 167 HG2 -0.18 0.03 -0.02 -0.04 1.46 1.25 1mveA1 LYS 167 HG3 0.10 -0.03 -0.36 -0.04 1.46 1.13 1mveA1 LYS 167 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 1mveA1 LYS 167 HD3 -0.24 -0.02 -0.09 -0.04 1.68 1.29 1mveA1 LYS 167 HE2 -0.64 0.01 -0.11 -0.04 2.99 2.21 1mveA1 LYS 167 HE3 -1.93 0.01 -0.15 -0.04 2.99 0.89 1mveA1 VAL 168 H -0.80 0.72 0.40 -0.55 8.24 8.02 1mveA1 VAL 168 HA -0.34 0.30 1.22 -0.75 4.13 4.56 1mveA1 VAL 168 HB -2.04 -0.08 0.15 -0.04 2.12 0.11 1mveA1 VAL 168 HG13 -0.30 0.01 -0.07 -0.04 0.97 0.58 1mveA1 VAL 168 HG23 -0.56 -0.00 -0.11 -0.04 0.95 0.24 1mveA1 TYR 169 H -0.21 0.80 0.41 -0.55 8.29 8.74 1mveA1 TYR 169 HA -0.13 0.05 1.10 -0.75 4.56 4.82 1mveA1 TYR 169 HB2 -0.16 -0.13 0.01 -0.04 3.06 2.74 1mveA1 TYR 169 HB3 0.03 0.00 -0.31 -0.04 2.98 2.66 1mveA1 TYR 169 HD2 -0.12 0.08 -0.36 -0.04 7.15 6.71 1mveA1 TYR 169 HE2 -0.02 0.03 -0.17 -0.04 6.85 6.65 1mveA1 LYS 170 H 0.08 0.65 0.29 -0.55 8.42 8.89 1mveA1 LYS 170 HA 0.08 0.19 0.69 -0.75 4.32 4.53 1mveA1 LYS 170 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 1mveA1 LYS 170 HB3 0.05 0.08 -0.04 -0.04 1.79 1.84 1mveA1 LYS 170 HG2 0.06 0.05 0.04 -0.04 1.46 1.57 1mveA1 LYS 170 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 1mveA1 LYS 170 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1mveA1 LYS 170 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1mveA1 LYS 170 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 1mveA1 LYS 170 HE3 0.07 -0.02 0.00 -0.04 2.99 3.00 1mveA1 TYR 171 H 0.20 0.29 0.10 -0.55 8.29 8.34 1mveA1 TYR 171 HA -0.06 0.08 0.65 -0.75 4.56 4.47 1mveA1 TYR 171 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 1mveA1 TYR 171 HB3 -0.00 0.07 0.23 -0.04 2.98 3.23 1mveA1 TYR 171 HD2 -0.39 0.05 0.06 -0.04 7.15 6.82 1mveA1 TYR 171 HE2 -0.36 -0.03 0.04 -0.04 6.85 6.45 1mveA1 THR 172 H -0.25 0.45 0.12 -0.55 8.28 8.05 1mveA1 THR 172 HA -0.27 0.25 0.77 -0.75 4.39 4.38 1mveA1 THR 172 HB -0.12 -0.01 -0.34 -0.04 4.32 3.81 1mveA1 THR 172 HG23 -0.04 0.01 -0.30 -0.04 1.22 0.85 1mveA1 PRO 173 HA -0.39 -0.04 0.56 -0.51 4.44 4.07 1mveA1 PRO 173 HB2 -0.26 0.04 0.04 -0.04 2.28 2.05 1mveA1 PRO 173 HB3 -0.75 0.00 0.11 -0.04 2.02 1.34 1mveA1 PRO 173 HG2 -0.33 0.04 0.13 -0.04 2.03 1.82 1mveA1 PRO 173 HG3 -0.53 0.05 0.07 -0.04 2.03 1.58 1mveA1 PRO 173 HD2 -0.51 0.18 0.06 -0.04 3.68 3.38 1mveA1 PRO 173 HD3 -1.77 0.11 -0.22 -0.04 3.65 1.73 1mveA1 GLY 174 H -0.16 0.17 0.23 -0.55 8.43 8.12 1mveA1 GLY 174 HA2 -0.08 0.04 0.35 -0.51 4.01 3.82 1mveA1 GLY 174 HA3 -0.09 0.10 0.45 -0.51 4.01 3.95 1mveA1 GLN 175 H -0.16 0.20 -0.97 -0.55 8.47 6.99 1mveA1 GLN 175 HA -0.06 0.16 0.79 -0.75 4.36 4.50 1mveA1 GLN 175 HB2 -0.11 -0.06 -0.19 -0.04 2.15 1.75 1mveA1 GLN 175 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 1mveA1 GLN 175 HG2 -0.11 0.15 -0.31 -0.04 2.40 2.08 1mveA1 GLN 175 HG3 -0.08 -0.04 -0.10 -0.04 2.39 2.12 1mveA1 GLN 175 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.79 1mveA1 GLN 175 HE22 -0.06 -0.00 -0.09 -0.04 7.69 7.49 1mveA1 GLY 176 H -0.12 0.02 0.01 -0.55 8.43 7.80 1mveA1 GLY 176 HA2 -0.04 -0.09 -0.04 -0.51 4.01 3.33 1mveA1 GLY 176 HA3 -0.07 0.06 0.01 -0.51 4.01 3.50 1mveA1 GLU 177 H 0.05 0.36 0.03 -0.55 8.60 8.49 1mveA1 GLU 177 HA 0.01 0.21 0.91 -0.75 4.29 4.66 1mveA1 GLU 177 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1mveA1 GLU 177 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1mveA1 GLU 177 HG2 0.13 0.58 0.42 -0.04 2.34 3.42 1mveA1 GLU 177 HG3 0.11 -0.06 0.05 -0.04 2.34 2.40 1mveA1 GLY 178 H 0.01 0.21 0.14 -0.55 8.43 8.26 1mveA1 GLY 178 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1mveA1 GLY 178 HA3 0.03 0.07 0.41 -0.51 4.01 4.01 1mveA1 GLY 179 H 0.00 0.16 -0.55 -0.55 8.43 7.50 1mveA1 GLY 179 HA2 -0.01 0.03 0.20 -0.51 4.01 3.73 1mveA1 GLY 179 HA3 0.01 0.14 0.62 -0.51 4.01 4.26 1mveA1 SER 180 H 0.03 0.35 -0.62 -0.55 8.46 7.67 1mveA1 SER 180 HA 0.03 0.07 0.27 -0.75 4.49 4.11 1mveA1 SER 180 HB2 0.15 -0.11 0.14 -0.04 3.95 4.08 1mveA1 SER 180 HB3 0.08 0.10 0.08 -0.04 3.93 4.14 1mveA1 ASP 181 H -0.04 0.15 0.09 -0.55 8.40 8.05 1mveA1 ASP 181 HA -0.22 0.23 0.87 -0.75 4.63 4.75 1mveA1 ASP 181 HB2 -0.47 0.03 0.03 -0.04 2.71 2.26 1mveA1 ASP 181 HB3 -0.38 -0.04 0.08 -0.04 2.70 2.31 1mveA1 PHE 182 H 0.05 0.14 -0.17 -0.55 8.34 7.81 1mveA1 PHE 182 HA 0.04 0.27 1.01 -0.75 4.62 5.18 1mveA1 PHE 182 HB2 -0.11 -0.03 -0.04 -0.04 3.15 2.94 1mveA1 PHE 182 HB3 -0.02 0.04 -0.13 -0.04 3.06 2.90 1mveA1 PHE 182 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 1mveA1 PHE 182 HE2 0.04 0.04 -0.17 -0.04 7.38 7.25 1mveA1 PHE 182 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.13 1mveA1 THR 183 H 0.18 0.68 0.20 -0.55 8.28 8.79 1mveA1 THR 183 HA 0.13 0.10 0.94 -0.75 4.39 4.80 1mveA1 THR 183 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1mveA1 THR 183 HG23 0.02 0.06 -0.10 -0.04 1.22 1.15 1mveA1 LEU 184 H 0.09 0.13 0.10 -0.55 8.37 8.14 1mveA1 LEU 184 HA -0.57 0.00 0.38 -0.75 4.35 3.42 1mveA1 LEU 184 HB2 -0.25 -0.02 0.06 -0.04 1.64 1.39 1mveA1 LEU 184 HB3 -0.12 0.00 0.09 -0.04 1.64 1.58 1mveA1 LEU 184 HG -0.23 0.04 -0.36 -0.04 1.64 1.05 1mveA1 LEU 184 HD13 -0.80 0.02 -0.09 -0.04 0.93 0.02 1mveA1 LEU 184 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.57 1mveA1 ASP 185 H -0.30 0.63 0.60 -0.55 8.40 8.78 1mveA1 ASP 185 HA 0.00 0.14 0.90 -0.75 4.63 4.92 1mveA1 ASP 185 HB2 -0.00 -0.08 0.07 -0.04 2.71 2.66 1mveA1 ASP 185 HB3 -0.11 0.06 0.08 -0.04 2.70 2.68 1mveA1 TRP 186 H -0.34 0.44 0.40 -0.55 7.97 7.92 1mveA1 TRP 186 HA -0.09 0.17 0.68 -0.75 4.62 4.63 1mveA1 TRP 186 HB2 -0.07 -0.01 0.10 -0.04 3.23 3.21 1mveA1 TRP 186 HB3 -0.07 0.12 -0.08 -0.04 3.23 3.16 1mveA1 TRP 186 HD1 -0.05 0.01 -0.14 -0.04 7.22 7.00 1mveA1 TRP 186 HE1 -0.04 0.04 -0.05 -0.04 10.20 10.10 1mveA1 TRP 186 HE3 -0.03 0.01 -0.50 -0.04 7.59 7.03 1mveA1 TRP 186 HZ2 -0.18 0.03 -0.02 -0.04 7.44 7.22 1mveA1 TRP 186 HZ3 0.20 -0.01 -0.13 -0.04 7.13 7.15 1mveA1 TRP 186 HH2 -0.45 0.04 -0.08 -0.04 7.19 6.66 1mveA1 THR 187 H 0.27 0.28 0.23 -0.55 8.28 8.50 1mveA1 THR 187 HA 0.10 0.32 1.09 -0.75 4.39 5.16 1mveA1 THR 187 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1mveA1 THR 187 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.01 1mveA1 ASP 188 H 0.24 0.67 0.36 -0.55 8.40 9.13 1mveA1 ASP 188 HA 0.00 0.11 0.97 -0.75 4.63 4.96 1mveA1 ASP 188 HB2 0.39 0.02 0.01 -0.04 2.71 3.08 1mveA1 ASP 188 HB3 -0.34 0.05 0.17 -0.04 2.70 2.54 1mveA1 ASN 189 H -0.05 0.11 0.15 -0.55 8.53 8.19 1mveA1 ASN 189 HA 0.18 0.26 0.86 -0.75 4.76 5.31 1mveA1 ASN 189 HB2 0.02 -0.11 0.11 -0.04 2.88 2.87 1mveA1 ASN 189 HB3 0.08 0.11 0.17 -0.04 2.79 3.11 1mveA1 ASN 189 HD21 -0.07 0.00 -0.07 -0.04 7.03 6.85 1mveA1 ASN 189 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.64 1mveA1 PHE 190 H -0.31 -0.12 -0.17 -0.55 8.34 7.19 1mveA1 PHE 190 HA 0.07 0.03 0.30 -0.75 4.62 4.27 1mveA1 PHE 190 HB2 0.06 0.49 -0.52 -0.04 3.15 3.14 1mveA1 PHE 190 HB3 0.02 0.01 -0.18 -0.04 3.06 2.86 1mveA1 PHE 190 HD2 -0.00 0.10 -0.36 -0.04 7.28 6.98 1mveA1 PHE 190 HE2 -0.38 -0.08 -0.18 -0.04 7.38 6.69 1mveA1 PHE 190 HZ -0.27 -0.04 -0.10 -0.04 7.32 6.87 1mveA1 ASP 191 H 0.08 -0.01 -0.17 -0.55 8.40 7.75 1mveA1 ASP 191 HA 0.10 0.05 0.53 -0.75 4.63 4.55 1mveA1 ASP 191 HB2 0.05 -0.07 0.01 -0.04 2.71 2.67 1mveA1 ASP 191 HB3 0.06 -0.01 0.06 -0.04 2.70 2.76 1mveA1 THR 192 H 0.13 0.10 -0.23 -0.55 8.28 7.73 1mveA1 THR 192 HA 0.13 0.18 0.44 -0.75 4.39 4.39 1mveA1 THR 192 HB 0.10 0.03 0.05 -0.04 4.32 4.47 1mveA1 THR 192 HG23 0.06 -0.00 -0.26 -0.04 1.22 0.98 1mveA1 PHE 193 H 0.25 0.20 0.09 -0.55 8.34 8.33 1mveA1 PHE 193 HA 0.13 0.16 0.66 -0.75 4.62 4.81 1mveA1 PHE 193 HB2 0.04 0.04 0.01 -0.04 3.15 3.20 1mveA1 PHE 193 HB3 0.06 -0.02 0.15 -0.04 3.06 3.22 1mveA1 PHE 193 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.08 1mveA1 PHE 193 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.20 1mveA1 PHE 193 HZ 0.04 0.01 -0.47 -0.04 7.32 6.86 1mveA1 ASP 194 H -0.22 0.24 0.03 -0.55 8.40 7.91 1mveA1 ASP 194 HA -0.07 0.15 0.71 -0.75 4.63 4.67 1mveA1 ASP 194 HB2 -0.02 0.05 0.01 -0.04 2.71 2.72 1mveA1 ASP 194 HB3 0.05 0.02 0.22 -0.04 2.70 2.95 1mveA1 GLY 195 H -0.03 0.30 0.11 -0.55 8.43 8.27 1mveA1 GLY 195 HA2 -0.05 0.28 0.41 -0.51 4.01 4.15 1mveA1 GLY 195 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 1mveA1 SER 196 H -0.09 -0.00 -0.48 -0.55 8.46 7.33 1mveA1 SER 196 HA -0.06 0.18 0.65 -0.75 4.49 4.50 1mveA1 SER 196 HB2 -0.09 0.03 0.11 -0.04 3.95 3.96 1mveA1 SER 196 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.83 1mveA1 ARG 197 H -0.20 0.31 -0.11 -0.55 8.46 7.91 1mveA1 ARG 197 HA -0.45 0.18 0.98 -0.75 4.34 4.30 1mveA1 ARG 197 HB2 -0.60 -0.02 -0.03 -0.04 1.90 1.20 1mveA1 ARG 197 HB3 -0.42 0.04 0.16 -0.04 1.80 1.54 1mveA1 ARG 197 HG2 -2.12 0.01 -0.12 -0.04 1.67 -0.61 1mveA1 ARG 197 HG3 -1.42 -0.05 -0.03 -0.04 1.67 0.13 1mveA1 ARG 197 HD2 -1.00 -0.02 -0.04 -0.04 3.22 2.12 1mveA1 ARG 197 HD3 -2.44 -0.00 -0.07 -0.04 3.22 0.66 1mveA1 TRP 198 H -0.09 0.37 0.26 -0.55 7.97 7.96 1mveA1 TRP 198 HA -0.10 0.25 1.19 -0.75 4.62 5.21 1mveA1 TRP 198 HB2 -0.45 -0.07 -0.06 -0.04 3.23 2.61 1mveA1 TRP 198 HB3 0.01 0.09 0.04 -0.04 3.23 3.33 1mveA1 TRP 198 HD1 -0.30 -0.04 0.08 -0.04 7.22 6.92 1mveA1 TRP 198 HE1 0.00 -0.06 -0.02 -0.04 10.20 10.08 1mveA1 TRP 198 HE3 0.18 0.02 -0.52 -0.04 7.59 7.22 1mveA1 TRP 198 HZ2 0.64 -0.04 -0.07 -0.04 7.44 7.93 1mveA1 TRP 198 HZ3 0.45 0.16 -0.19 -0.04 7.13 7.51 1mveA1 TRP 198 HH2 0.67 0.02 -0.12 -0.04 7.19 7.72 1mveA1 GLY 199 H -0.20 0.76 0.37 -0.55 8.43 8.81 1mveA1 GLY 199 HA2 0.02 0.16 0.85 -0.51 4.01 4.53 1mveA1 GLY 199 HA3 -0.81 0.03 0.27 -0.51 4.01 2.99 1mveA1 LYS 200 H 0.04 0.19 0.13 -0.55 8.42 8.23 1mveA1 LYS 200 HA -0.01 0.32 1.12 -0.75 4.32 5.01 1mveA1 LYS 200 HB2 -0.06 -0.07 0.12 -0.04 1.87 1.82 1mveA1 LYS 200 HB3 -0.12 0.08 -0.00 -0.04 1.79 1.70 1mveA1 LYS 200 HG2 -0.25 0.06 -0.08 -0.04 1.46 1.15 1mveA1 LYS 200 HG3 -0.24 -0.08 -0.19 -0.04 1.46 0.91 1mveA1 LYS 200 HD2 -0.28 -0.08 0.09 -0.04 1.69 1.37 1mveA1 LYS 200 HD3 -0.29 0.08 0.13 -0.04 1.68 1.55 1mveA1 LYS 200 HE2 -1.18 -0.05 -0.09 -0.04 2.99 1.63 1mveA1 LYS 200 HE3 -1.43 -0.11 -0.04 -0.04 2.99 1.38 1mveA1 GLY 201 H -0.03 0.83 0.27 -0.55 8.43 8.96 1mveA1 GLY 201 HA2 -0.78 -0.01 0.32 -0.51 4.01 3.03 1mveA1 GLY 201 HA3 -0.91 -0.03 0.26 -0.51 4.01 2.81 1mveA1 ASP 202 H -0.56 0.09 -0.01 -0.55 8.40 7.37 1mveA1 ASP 202 HA -0.15 0.30 0.76 -0.75 4.63 4.80 1mveA1 ASP 202 HB2 0.03 0.06 -0.12 -0.04 2.71 2.64 1mveA1 ASP 202 HB3 0.18 -0.03 0.17 -0.04 2.70 2.98 1mveA1 TRP 203 H -0.53 0.30 0.15 -0.55 7.97 7.35 1mveA1 TRP 203 HA -0.00 0.14 0.49 -0.75 4.62 4.50 1mveA1 TRP 203 HB2 0.01 0.01 0.21 -0.04 3.23 3.42 1mveA1 TRP 203 HB3 0.01 0.12 -0.03 -0.04 3.23 3.29 1mveA1 TRP 203 HD1 0.09 0.12 -0.35 -0.04 7.22 7.04 1mveA1 TRP 203 HE1 0.04 -0.00 -0.19 -0.04 10.20 10.01 1mveA1 TRP 203 HE3 0.02 0.16 -0.22 -0.04 7.59 7.51 1mveA1 TRP 203 HZ2 -0.08 0.03 -0.14 -0.04 7.44 7.21 1mveA1 TRP 203 HZ3 0.01 0.11 -0.09 -0.04 7.13 7.11 1mveA1 TRP 203 HH2 -0.42 0.06 -0.17 -0.04 7.19 6.62 1mveA1 THR 204 H 0.30 0.27 0.22 -0.55 8.28 8.52 1mveA1 THR 204 HA -0.12 0.14 0.66 -0.75 4.39 4.31 1mveA1 THR 204 HB -0.05 -0.04 -0.01 -0.04 4.32 4.18 1mveA1 THR 204 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 1mveA1 PHE 205 H -0.42 0.37 0.22 -0.55 8.34 7.95 1mveA1 PHE 205 HA 0.02 0.09 0.44 -0.75 4.62 4.42 1mveA1 PHE 205 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.17 1mveA1 PHE 205 HB3 0.01 0.13 0.00 -0.04 3.06 3.16 1mveA1 PHE 205 HD2 -0.01 0.17 -0.36 -0.04 7.28 7.04 1mveA1 PHE 205 HE2 -0.54 0.01 -0.22 -0.04 7.38 6.59 1mveA1 PHE 205 HZ -2.51 0.00 -0.19 -0.04 7.32 4.59 1mveA1 ASP 206 H 0.20 0.14 0.13 -0.55 8.40 8.32 1mveA1 ASP 206 HA 0.08 0.06 0.46 -0.75 4.63 4.48 1mveA1 ASP 206 HB2 0.11 0.02 0.10 -0.04 2.71 2.90 1mveA1 ASP 206 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 1mveA1 GLY 207 H 0.09 0.17 0.17 -0.55 8.43 8.31 1mveA1 GLY 207 HA2 0.14 -0.03 0.34 -0.51 4.01 3.96 1mveA1 GLY 207 HA3 0.23 0.16 0.63 -0.51 4.01 4.52 1mveA1 ASN 208 H -0.04 0.45 -0.25 -0.55 8.53 8.15 1mveA1 ASN 208 HA 0.31 0.22 0.89 -0.75 4.76 5.42 1mveA1 ASN 208 HB2 -1.70 -0.01 -0.06 -0.04 2.88 1.08 1mveA1 ASN 208 HB3 -0.73 0.03 0.24 -0.04 2.79 2.29 1mveA1 ASN 208 HD21 -0.45 0.01 -0.12 -0.04 7.03 6.43 1mveA1 ASN 208 HD22 -1.65 -0.05 -0.07 -0.04 7.74 5.93 1mveA1 ARG 209 H 0.04 0.62 0.20 -0.55 8.46 8.77 1mveA1 ARG 209 HA 0.02 0.14 0.73 -0.75 4.34 4.48 1mveA1 ARG 209 HB2 0.07 -0.05 0.13 -0.04 1.90 2.01 1mveA1 ARG 209 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.66 1mveA1 ARG 209 HG2 -0.32 0.15 -0.09 -0.04 1.67 1.37 1mveA1 ARG 209 HG3 -0.26 -0.01 -0.26 -0.04 1.67 1.10 1mveA1 ARG 209 HD2 -1.58 0.03 -0.14 -0.04 3.22 1.48 1mveA1 ARG 209 HD3 -0.14 -0.04 -0.06 -0.04 3.22 2.94 1mveA1 VAL 210 H -0.03 0.06 -0.36 -0.55 8.24 7.36 1mveA1 VAL 210 HA 0.08 0.25 0.89 -0.75 4.13 4.61 1mveA1 VAL 210 HB 0.07 0.06 -0.53 -0.04 2.12 1.67 1mveA1 VAL 210 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 1mveA1 VAL 210 HG23 0.00 -0.00 -0.37 -0.04 0.95 0.54 1mveA1 ASP 211 H -0.00 0.68 0.29 -0.55 8.40 8.82 1mveA1 ASP 211 HA -0.08 0.07 0.69 -0.75 4.63 4.56 1mveA1 ASP 211 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 1mveA1 ASP 211 HB3 -0.05 0.08 -0.15 -0.04 2.70 2.55 1mveA1 LEU 212 H -0.22 0.70 0.26 -0.55 8.37 8.57 1mveA1 LEU 212 HA -0.16 0.11 0.43 -0.75 4.35 3.97 1mveA1 LEU 212 HB2 -0.68 -0.14 0.04 -0.04 1.64 0.81 1mveA1 LEU 212 HB3 -0.41 -0.03 -0.14 -0.04 1.64 1.01 1mveA1 LEU 212 HG -0.33 0.02 -0.08 -0.04 1.64 1.21 1mveA1 LEU 212 HD13 -0.47 -0.03 -0.19 -0.04 0.93 0.21 1mveA1 LEU 212 HD23 -0.12 -0.02 -0.34 -0.04 0.89 0.37 1mveA1 THR 213 H -0.12 0.61 0.37 -0.55 8.28 8.59 1mveA1 THR 213 HA -0.11 0.26 1.02 -0.75 4.39 4.80 1mveA1 THR 213 HB -0.04 -0.01 0.15 -0.04 4.32 4.38 1mveA1 THR 213 HG23 -0.05 0.07 -0.32 -0.04 1.22 0.88 1mveA1 ASP 214 H -0.06 0.17 0.19 -0.55 8.40 8.16 1mveA1 ASP 214 HA -0.12 0.12 0.46 -0.75 4.63 4.34 1mveA1 ASP 214 HB2 -0.09 0.02 0.15 -0.04 2.71 2.75 1mveA1 ASP 214 HB3 -0.04 0.06 0.12 -0.04 2.70 2.80 1mveA1 LYS 215 H -0.03 0.02 -0.33 -0.55 8.42 7.52 1mveA1 LYS 215 HA 0.03 0.17 0.54 -0.75 4.32 4.30 1mveA1 LYS 215 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1mveA1 LYS 215 HB3 0.05 -0.00 0.05 -0.04 1.79 1.85 1mveA1 LYS 215 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 1mveA1 LYS 215 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.34 1mveA1 LYS 215 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1mveA1 LYS 215 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1mveA1 LYS 215 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1mveA1 LYS 215 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1mveA1 ASN 216 H -0.06 0.36 -0.40 -0.55 8.53 7.88 1mveA1 ASN 216 HA 0.02 0.22 0.75 -0.75 4.76 5.01 1mveA1 ASN 216 HB2 -0.09 0.18 0.09 -0.04 2.88 3.01 1mveA1 ASN 216 HB3 -0.09 0.01 0.13 -0.04 2.79 2.79 1mveA1 ASN 216 HD21 0.02 -0.16 -0.26 -0.04 7.03 6.59 1mveA1 ASN 216 HD22 -0.02 0.34 -0.21 -0.04 7.74 7.81 1mveA1 ILE 217 H -0.15 0.31 -0.31 -0.55 8.25 7.55 1mveA1 ILE 217 HA -0.47 0.47 1.00 -0.75 4.18 4.43 1mveA1 ILE 217 HB -0.30 -0.04 0.09 -0.04 1.89 1.60 1mveA1 ILE 217 HG12 -0.23 0.12 -0.01 -0.04 1.49 1.33 1mveA1 ILE 217 HG13 -0.19 -0.07 -0.38 -0.04 1.21 0.53 1mveA1 ILE 217 HG23 -0.24 -0.01 -0.15 -0.04 0.93 0.49 1mveA1 ILE 217 HD13 -0.11 -0.07 -0.18 -0.04 0.88 0.47 1mveA1 TYR 218 H -0.57 0.61 0.30 -0.55 8.29 8.08 1mveA1 TYR 218 HA -0.09 0.00 0.45 -0.75 4.56 4.17 1mveA1 TYR 218 HB2 -0.03 -0.00 0.06 -0.04 3.06 3.05 1mveA1 TYR 218 HB3 -0.06 0.10 0.12 -0.04 2.98 3.10 1mveA1 TYR 218 HD2 -0.06 0.04 -0.35 -0.04 7.15 6.75 1mveA1 TYR 218 HE2 -0.04 0.10 -0.12 -0.04 6.85 6.76 1mveA1 SER 219 H 0.17 0.14 0.17 -0.55 8.46 8.39 1mveA1 SER 219 HA 0.06 0.28 1.05 -0.75 4.49 5.13 1mveA1 SER 219 HB2 0.13 0.20 -0.20 -0.04 3.95 4.03 1mveA1 SER 219 HB3 0.15 0.01 -0.28 -0.04 3.93 3.77 1mveA1 ARG 220 H 0.07 0.44 0.15 -0.55 8.46 8.57 1mveA1 ARG 220 HA 0.07 0.02 0.57 -0.75 4.34 4.25 1mveA1 ARG 220 HB2 0.07 0.09 -0.12 -0.04 1.90 1.90 1mveA1 ARG 220 HB3 0.04 0.04 -0.09 -0.04 1.80 1.76 1mveA1 ARG 220 HG2 0.09 0.03 -0.07 -0.04 1.67 1.68 1mveA1 ARG 220 HG3 0.06 0.03 -0.27 -0.04 1.67 1.45 1mveA1 ARG 220 HD2 0.05 -0.13 0.17 -0.04 3.22 3.27 1mveA1 ARG 220 HD3 0.05 0.03 0.06 -0.04 3.22 3.32 1mveA1 ASP 221 H 0.05 0.11 0.13 -0.55 8.40 8.15 1mveA1 ASP 221 HA 0.04 -0.03 0.36 -0.75 4.63 4.25 1mveA1 ASP 221 HB2 0.04 0.15 -0.21 -0.04 2.71 2.65 1mveA1 ASP 221 HB3 0.03 0.04 0.20 -0.04 2.70 2.92 1mveA1 GLY 222 H 0.08 -0.00 -0.23 -0.55 8.43 7.72 1mveA1 GLY 222 HA2 0.11 -0.04 0.06 -0.51 4.01 3.63 1mveA1 GLY 222 HA3 0.08 0.03 0.34 -0.51 4.01 3.95 1mveA1 LEU 224 HA -0.15 -0.14 0.25 -0.75 4.35 3.56 1mveA1 LEU 224 HB2 -1.09 -0.05 0.02 -0.04 1.64 0.48 1mveA1 LEU 224 HB3 -0.93 -0.02 0.10 -0.04 1.64 0.75 1mveA1 LEU 224 HG -0.87 -0.09 -0.10 -0.04 1.64 0.54 1mveA1 LEU 224 HD13 -0.47 0.02 -0.29 -0.04 0.93 0.15 1mveA1 LEU 224 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 1mveA1 ILE 225 H -0.26 0.78 0.39 -0.55 8.25 8.61 1mveA1 ILE 225 HA -0.44 0.35 1.09 -0.75 4.18 4.43 1mveA1 ILE 225 HB -0.44 -0.08 0.08 -0.04 1.89 1.41 1mveA1 ILE 225 HG12 -0.24 0.08 -0.13 -0.04 1.49 1.16 1mveA1 ILE 225 HG13 -0.10 -0.02 -0.13 -0.04 1.21 0.92 1mveA1 ILE 225 HG23 -0.48 -0.02 -0.23 -0.04 0.93 0.16 1mveA1 ILE 225 HD13 -0.38 -0.03 -0.15 -0.04 0.88 0.28 1mveA1 LEU 226 H -0.39 0.77 0.39 -0.55 8.37 8.59 1mveA1 LEU 226 HA -0.30 0.24 0.99 -0.75 4.35 4.52 1mveA1 LEU 226 HB2 -0.21 0.01 0.16 -0.04 1.64 1.56 1mveA1 LEU 226 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.37 1mveA1 LEU 226 HG -0.28 0.08 -0.18 -0.04 1.64 1.22 1mveA1 LEU 226 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1mveA1 LEU 226 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.52 1mveA1 ALA 227 H -0.19 0.58 0.26 -0.55 8.40 8.51 1mveA1 ALA 227 HA -0.23 0.29 1.05 -0.75 4.34 4.70 1mveA1 ALA 227 HB3 0.12 -0.03 -0.04 -0.04 1.41 1.42 1mveA1 LEU 228 H -0.38 0.76 0.32 -0.55 8.37 8.52 1mveA1 LEU 228 HA -0.06 0.26 0.98 -0.75 4.35 4.77 1mveA1 LEU 228 HB2 -0.14 0.04 -0.05 -0.04 1.64 1.45 1mveA1 LEU 228 HB3 -0.14 -0.11 0.14 -0.04 1.64 1.49 1mveA1 LEU 228 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 1mveA1 LEU 228 HD13 -0.10 -0.01 -0.24 -0.04 0.93 0.54 1mveA1 LEU 228 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.65 1mveA1 THR 229 H 0.02 0.59 0.22 -0.55 8.28 8.56 1mveA1 THR 229 HA 0.03 0.11 0.89 -0.75 4.39 4.66 1mveA1 THR 229 HB 0.06 -0.00 0.05 -0.04 4.32 4.39 1mveA1 THR 229 HG23 -0.03 0.03 -0.33 -0.04 1.22 0.85 1mveA1 ARG 230 H 0.12 0.16 0.11 -0.55 8.46 8.31 1mveA1 ARG 230 HA 0.18 0.11 0.66 -0.75 4.34 4.54 1mveA1 ARG 230 HB2 0.05 -0.01 0.07 -0.04 1.90 1.97 1mveA1 ARG 230 HB3 -0.03 0.09 0.12 -0.04 1.80 1.93 1mveA1 ARG 230 HG2 0.23 -0.01 0.03 -0.04 1.67 1.88 1mveA1 ARG 230 HG3 0.20 -0.02 0.03 -0.04 1.67 1.84 1mveA1 ARG 230 HD2 0.05 0.03 -0.00 -0.04 3.22 3.25 1mveA1 ARG 230 HD3 0.01 -0.00 0.01 -0.04 3.22 3.21 1mveA1 LYS 231 H -0.10 0.67 0.32 -0.55 8.42 8.75 1mveA1 LYS 231 HA 0.00 -0.04 0.31 -0.75 4.32 3.83 1mveA1 LYS 231 HB2 -0.08 0.03 0.11 -0.04 1.87 1.89 1mveA1 LYS 231 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.61 1mveA1 LYS 231 HG2 -0.05 -0.09 -0.47 -0.04 1.46 0.80 1mveA1 LYS 231 HG3 -0.07 0.16 -0.06 -0.04 1.46 1.45 1mveA1 LYS 231 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.55 1mveA1 LYS 231 HD3 -0.01 -0.11 -0.09 -0.04 1.68 1.43 1mveA1 LYS 231 HE2 -0.01 -0.10 -0.06 -0.04 2.99 2.77 1mveA1 LYS 231 HE3 -0.01 0.12 -0.20 -0.04 2.99 2.86 1mveA1 GLY 232 H 0.01 0.09 0.12 -0.55 8.43 8.11 1mveA1 GLY 232 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1mveA1 GLY 232 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 1mveA1 GLN 233 H 0.04 0.47 -0.35 -0.55 8.47 8.08 1mveA1 GLN 233 HA 0.04 0.16 0.85 -0.75 4.36 4.66 1mveA1 GLN 233 HB2 0.06 0.02 0.04 -0.04 2.15 2.23 1mveA1 GLN 233 HB3 0.06 0.02 0.14 -0.04 2.02 2.19 1mveA1 GLN 233 HG2 0.02 0.01 -0.13 -0.04 2.40 2.26 1mveA1 GLN 233 HG3 0.02 0.01 -0.51 -0.04 2.39 1.87 1mveA1 GLN 233 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1mveA1 GLN 233 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1mveA1 GLU 234 H 0.07 0.04 -0.23 -0.55 8.60 7.92 1mveA1 GLU 234 HA 0.15 0.13 0.28 -0.75 4.29 4.09 1mveA1 GLU 234 HB2 0.10 -0.05 -0.05 -0.04 2.09 2.05 1mveA1 GLU 234 HB3 0.18 0.23 -0.12 -0.04 1.99 2.24 1mveA1 GLU 234 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.08 1mveA1 GLU 234 HG3 0.06 0.07 -0.17 -0.04 2.34 2.25 1mveA1 SER 235 H 0.08 -0.02 -0.34 -0.55 8.46 7.64 1mveA1 SER 235 HA -0.04 0.08 0.39 -0.75 4.49 4.16 1mveA1 SER 235 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.84 1mveA1 SER 235 HB3 -0.05 0.07 -0.07 -0.04 3.93 3.83 1mveA1 PHE 236 H -0.03 0.12 0.10 -0.55 8.34 7.98 1mveA1 PHE 236 HA -0.09 0.13 0.58 -0.75 4.62 4.48 1mveA1 PHE 236 HB2 0.03 0.09 -0.03 -0.04 3.15 3.19 1mveA1 PHE 236 HB3 -0.12 -0.02 0.06 -0.04 3.06 2.94 1mveA1 PHE 236 HD2 -1.33 0.04 -0.18 -0.04 7.28 5.78 1mveA1 PHE 236 HE2 -0.22 0.06 -0.40 -0.04 7.38 6.77 1mveA1 PHE 236 HZ 0.01 0.16 -0.43 -0.04 7.32 7.02 1mveA1 ASN 237 H -0.50 0.17 0.08 -0.55 8.53 7.74 1mveA1 ASN 237 HA -0.21 0.24 0.92 -0.75 4.76 4.96 1mveA1 ASN 237 HB2 -0.15 0.02 0.01 -0.04 2.88 2.72 1mveA1 ASN 237 HB3 -0.12 -0.03 0.12 -0.04 2.79 2.73 1mveA1 ASN 237 HD21 -0.00 -0.01 -0.13 -0.04 7.03 6.85 1mveA1 ASN 237 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.62 1mveA1 GLY 238 H -1.93 0.02 -0.16 -0.55 8.43 5.81 1mveA1 GLY 238 HA2 -0.28 0.18 0.68 -0.51 4.01 4.08 1mveA1 GLY 238 HA3 -0.55 0.04 0.27 -0.51 4.01 3.26 1mveA1 GLN 239 H 0.00 0.17 0.09 -0.55 8.47 8.18 1mveA1 GLN 239 HA 0.12 0.12 0.80 -0.75 4.36 4.64 1mveA1 GLN 239 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 1mveA1 GLN 239 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1mveA1 GLN 239 HG2 0.01 0.06 -0.13 -0.04 2.40 2.30 1mveA1 GLN 239 HG3 -0.02 -0.06 -0.10 -0.04 2.39 2.18 1mveA1 GLN 239 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1mveA1 GLN 239 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1mveA1 VAL 240 H 0.15 0.08 0.03 -0.55 8.24 7.95 1mveA1 VAL 240 HA -0.04 0.09 0.35 -0.75 4.13 3.77 1mveA1 VAL 240 HB 0.02 -0.06 0.01 -0.04 2.12 2.05 1mveA1 VAL 240 HG13 -0.02 0.10 -0.09 -0.04 0.97 0.91 1mveA1 VAL 240 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.81 1mveA1 PRO 241 HA -0.06 -0.01 0.42 -0.51 4.44 4.28 1mveA1 PRO 241 HB2 0.07 0.08 -0.04 -0.04 2.28 2.35 1mveA1 PRO 241 HB3 -0.18 0.01 0.08 -0.04 2.02 1.88 1mveA1 PRO 241 HG2 -0.25 0.03 -0.08 -0.04 2.03 1.69 1mveA1 PRO 241 HG3 -1.12 0.08 -0.02 -0.04 2.03 0.93 1mveA1 PRO 241 HD2 -0.96 0.06 0.13 -0.04 3.68 2.86 1mveA1 PRO 241 HD3 -0.77 0.14 0.15 -0.04 3.65 3.13 1mveA1 ARG 242 H -0.01 0.10 0.16 -0.55 8.46 8.17 1mveA1 ARG 242 HA -0.08 0.19 0.82 -0.75 4.34 4.52 1mveA1 ARG 242 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1mveA1 ARG 242 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.72 1mveA1 ARG 242 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 1mveA1 ARG 242 HG3 -0.02 0.03 -0.05 -0.04 1.67 1.59 1mveA1 ARG 242 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1mveA1 ARG 242 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1mveA1 ASP 243 H -0.20 0.11 0.03 -0.55 8.40 7.80 1mveA1 ASP 243 HA -0.27 0.23 0.66 -0.75 4.63 4.50 1mveA1 ASP 243 HB2 -1.50 0.12 -0.16 -0.04 2.71 1.13 1mveA1 ASP 243 HB3 -0.41 0.03 0.03 -0.04 2.70 2.31