============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 24 0.840 90.674 18.344 38.438 -99.200 -91.000 TYR 26 0.840 89.453 19.603 31.272 -99.200 -91.000 TYR 31 0.840 93.693 28.459 32.803 -99.200 -91.000 PHE 33 1.000 89.789 30.080 37.722 -99.200 -91.000 TRP 34 1.040 89.056 26.439 46.416 -99.200 -91.000 TRP6 34 1.020 86.991 25.685 47.283 -99.200 -91.000 TYR 35 0.840 85.948 33.472 42.018 -99.200 -91.000 TYR 38 0.840 82.770 37.075 53.779 -99.200 -91.000 TYR 49 0.840 97.758 24.547 39.593 -99.200 -91.000 TYR 50 0.840 95.822 31.579 35.688 -99.200 -91.000 PHE 62 1.000 90.082 31.167 53.469 -99.200 -91.000 PHE 66 1.000 96.341 19.989 39.533 -99.200 -91.000 PHE 73 1.000 92.698 24.540 43.512 -99.200 -91.000 HIS 74 0.900 90.095 18.147 48.312 -99.200 -91.000 HIS 81 0.900 90.487 33.451 64.274 -99.200 -91.000 TRP 82 1.040 80.844 35.151 63.703 -99.200 -91.000 TRP6 82 1.020 80.402 37.461 63.871 -99.200 -91.000 TYR 88 0.840 84.709 29.971 52.489 -99.200 -91.000 PHE 89 1.000 79.278 29.511 45.577 -99.200 -91.000 PHE 95 1.000 85.790 20.766 26.698 -99.200 -91.000 PHE 101 1.000 81.766 30.245 39.564 -99.200 -91.000 TYR 112 0.840 87.018 30.434 72.351 -99.200 -91.000 TYR 121 0.840 67.515 38.800 79.372 -99.200 -91.000 PHE 136 1.000 68.337 30.207 74.182 -99.200 -91.000 PHE 139 1.000 71.863 30.661 72.013 -99.200 -91.000 PHE 154 1.000 58.941 31.874 61.108 -99.200 -91.000 TRP 176 1.040 56.667 36.243 65.699 -99.200 -91.000 TRP6 176 1.020 58.819 36.264 64.733 -99.200 -91.000 PHE 182 1.000 49.743 28.087 74.788 -99.200 -91.000 PHE 188 1.000 63.251 30.417 72.530 -99.200 -91.000 TYR 195 0.840 67.743 36.970 85.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mwaA1 GLN 1 HA -0.66 0.06 0.27 -0.75 4.36 3.28 1mwaA1 GLN 1 HB2 -0.49 0.05 -0.12 -0.04 2.15 1.55 1mwaA1 GLN 1 HB3 -1.13 -0.06 0.00 -0.04 2.02 0.79 1mwaA1 GLN 1 HG2 -0.96 -0.15 0.14 -0.04 2.40 1.39 1mwaA1 GLN 1 HG3 -0.55 0.09 0.15 -0.04 2.39 2.03 1mwaA1 GLN 1 HE21 -0.14 0.09 -0.01 -0.04 6.97 6.87 1mwaA1 GLN 1 HE22 -0.21 0.05 0.04 -0.04 7.69 7.53 1mwaA1 SER 2 H -0.05 0.60 0.31 -0.55 8.46 8.78 1mwaA1 SER 2 HA -0.08 0.16 0.74 -0.75 4.49 4.56 1mwaA1 SER 2 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.89 1mwaA1 SER 2 HB3 0.02 -0.06 0.08 -0.04 3.93 3.92 1mwaA1 VAL 3 H -0.00 0.30 0.15 -0.55 8.24 8.14 1mwaA1 VAL 3 HA 0.08 0.32 0.99 -0.75 4.13 4.76 1mwaA1 VAL 3 HB -0.02 -0.03 -0.44 -0.04 2.12 1.59 1mwaA1 VAL 3 HG13 -0.02 -0.02 -0.40 -0.04 0.97 0.48 1mwaA1 VAL 3 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 1mwaA1 THR 4 H 0.07 0.74 0.39 -0.55 8.28 8.92 1mwaA1 THR 4 HA 0.05 0.03 0.69 -0.75 4.39 4.40 1mwaA1 THR 4 HB 0.04 -0.03 0.06 -0.04 4.32 4.36 1mwaA1 THR 4 HG23 0.03 0.01 -0.29 -0.04 1.22 0.94 1mwaA1 GLN 5 H 0.07 0.15 0.14 -0.55 8.47 8.28 1mwaA1 GLN 5 HA 0.09 0.29 0.96 -0.75 4.36 4.94 1mwaA1 GLN 5 HB2 0.09 -0.08 0.14 -0.04 2.15 2.26 1mwaA1 GLN 5 HB3 0.12 0.15 0.03 -0.04 2.02 2.28 1mwaA1 GLN 5 HG2 0.11 0.18 -0.01 -0.04 2.40 2.65 1mwaA1 GLN 5 HG3 0.07 -0.17 -0.19 -0.04 2.39 2.06 1mwaA1 GLN 5 HE21 0.30 0.31 0.08 -0.04 6.97 7.62 1mwaA1 GLN 5 HE22 0.32 0.11 -0.05 -0.04 7.69 8.04 1mwaA1 PRO 6 HA 0.03 0.06 0.31 -0.51 4.44 4.33 1mwaA1 PRO 6 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1mwaA1 PRO 6 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1mwaA1 PRO 6 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1mwaA1 PRO 6 HG3 0.01 0.04 -0.02 -0.04 2.03 2.01 1mwaA1 PRO 6 HD2 0.06 0.29 0.13 -0.04 3.68 4.11 1mwaA1 PRO 6 HD3 0.05 0.15 -0.04 -0.04 3.65 3.78 1mwaA1 ASP 7 H 0.03 0.14 -0.29 -0.55 8.40 7.73 1mwaA1 ASP 7 HA 0.01 0.15 0.99 -0.75 4.63 5.02 1mwaA1 ASP 7 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 1mwaA1 ASP 7 HB3 -0.01 0.11 -0.01 -0.04 2.70 2.75 1mwaA1 ALA 8 H 0.02 0.15 0.15 -0.55 8.40 8.17 1mwaA1 ALA 8 HA 0.02 0.28 0.54 -0.75 4.34 4.43 1mwaA1 ALA 8 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1mwaA1 ARG 9 H 0.01 0.11 0.00 -0.55 8.46 8.03 1mwaA1 ARG 9 HA 0.01 0.26 1.05 -0.75 4.34 4.90 1mwaA1 ARG 9 HB2 0.01 -0.05 0.01 -0.04 1.90 1.83 1mwaA1 ARG 9 HB3 0.02 0.06 0.04 -0.04 1.80 1.87 1mwaA1 ARG 9 HG2 0.02 0.10 -0.16 -0.04 1.67 1.59 1mwaA1 ARG 9 HG3 0.01 -0.15 -0.23 -0.04 1.67 1.27 1mwaA1 ARG 9 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 1mwaA1 ARG 9 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1mwaA1 VAL 10 H 0.00 0.83 0.30 -0.55 8.24 8.82 1mwaA1 VAL 10 HA -0.01 0.12 0.93 -0.75 4.13 4.42 1mwaA1 VAL 10 HB -0.05 -0.01 0.02 -0.04 2.12 2.05 1mwaA1 VAL 10 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1mwaA1 VAL 10 HG23 -0.03 0.00 -0.26 -0.04 0.95 0.62 1mwaA1 THR 11 H -0.00 0.22 0.14 -0.55 8.28 8.09 1mwaA1 THR 11 HA 0.02 0.34 1.15 -0.75 4.39 5.16 1mwaA1 THR 11 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 1mwaA1 THR 11 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 1mwaA1 VAL 12 H 0.02 0.56 0.31 -0.55 8.24 8.58 1mwaA1 VAL 12 HA -0.01 0.17 0.91 -0.75 4.13 4.45 1mwaA1 VAL 12 HB -0.03 0.03 0.04 -0.04 2.12 2.13 1mwaA1 VAL 12 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 1mwaA1 VAL 12 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.60 1mwaA1 SER 13 H -0.01 0.17 0.16 -0.55 8.46 8.22 1mwaA1 SER 13 HA 0.03 0.07 0.82 -0.75 4.49 4.66 1mwaA1 SER 13 HB2 -0.03 -0.00 0.08 -0.04 3.95 3.95 1mwaA1 SER 13 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1mwaA1 GLU 14 H 0.08 0.68 0.17 -0.55 8.60 8.98 1mwaA1 GLU 14 HA 0.03 0.06 0.27 -0.75 4.29 3.90 1mwaA1 GLU 14 HB2 0.18 0.01 -0.03 -0.04 2.09 2.21 1mwaA1 GLU 14 HB3 0.30 -0.03 0.15 -0.04 1.99 2.36 1mwaA1 GLU 14 HG2 0.32 0.05 -0.06 -0.04 2.34 2.62 1mwaA1 GLU 14 HG3 0.14 0.05 0.22 -0.04 2.34 2.71 1mwaA1 GLY 15 H -0.20 0.64 0.33 -0.55 8.43 8.65 1mwaA1 GLY 15 HA2 -0.17 -0.04 0.35 -0.51 4.01 3.64 1mwaA1 GLY 15 HA3 -0.07 0.03 0.51 -0.51 4.01 3.98 1mwaA1 ALA 16 H -0.08 0.41 -0.29 -0.55 8.40 7.89 1mwaA1 ALA 16 HA -0.07 0.07 0.70 -0.75 4.34 4.29 1mwaA1 ALA 16 HB3 -0.06 -0.03 0.14 -0.04 1.41 1.42 1mwaA1 SER 17 H -0.06 0.01 0.22 -0.55 8.46 8.07 1mwaA1 SER 17 HA -0.09 0.47 0.73 -0.75 4.49 4.85 1mwaA1 SER 17 HB2 -0.07 -0.04 0.19 -0.04 3.95 3.99 1mwaA1 SER 17 HB3 -0.06 -0.01 0.17 -0.04 3.93 3.99 1mwaA1 LEU 18 H -0.10 0.46 0.24 -0.55 8.37 8.42 1mwaA1 LEU 18 HA -0.09 0.11 0.74 -0.75 4.35 4.36 1mwaA1 LEU 18 HB2 -0.10 0.04 -0.39 -0.04 1.64 1.15 1mwaA1 LEU 18 HB3 -0.12 -0.03 -0.09 -0.04 1.64 1.35 1mwaA1 LEU 18 HG -0.18 -0.01 -0.35 -0.04 1.64 1.05 1mwaA1 LEU 18 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.67 1mwaA1 LEU 18 HD23 -0.15 -0.00 -0.22 -0.04 0.89 0.47 1mwaA1 GLN 19 H -0.11 0.24 0.09 -0.55 8.47 8.14 1mwaA1 GLN 19 HA -0.14 0.44 1.02 -0.75 4.36 4.94 1mwaA1 GLN 19 HB2 -0.06 0.02 -0.11 -0.04 2.15 1.96 1mwaA1 GLN 19 HB3 -0.07 -0.05 0.03 -0.04 2.02 1.88 1mwaA1 GLN 19 HG2 -0.12 -0.09 -0.51 -0.04 2.40 1.64 1mwaA1 GLN 19 HG3 -0.05 0.10 -0.14 -0.04 2.39 2.26 1mwaA1 GLN 19 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 1mwaA1 GLN 19 HE22 -0.08 -0.02 -0.11 -0.04 7.69 7.44 1mwaA1 LEU 20 H -0.26 0.74 0.27 -0.55 8.37 8.57 1mwaA1 LEU 20 HA -0.14 0.15 0.96 -0.75 4.35 4.56 1mwaA1 LEU 20 HB2 -0.66 -0.03 0.08 -0.04 1.64 0.99 1mwaA1 LEU 20 HB3 -0.25 0.05 -0.05 -0.04 1.64 1.34 1mwaA1 LEU 20 HG -0.16 0.05 -0.05 -0.04 1.64 1.44 1mwaA1 LEU 20 HD13 -0.25 0.06 -0.39 -0.04 0.93 0.31 1mwaA1 LEU 20 HD23 -0.66 0.01 -0.11 -0.04 0.89 0.09 1mwaA1 ARG 21 H -0.09 0.17 0.13 -0.55 8.46 8.13 1mwaA1 ARG 21 HA -0.69 0.04 0.63 -0.75 4.34 3.56 1mwaA1 ARG 21 HB2 -0.10 -0.04 0.12 -0.04 1.90 1.84 1mwaA1 ARG 21 HB3 -0.26 0.04 -0.03 -0.04 1.80 1.51 1mwaA1 ARG 21 HG2 -0.47 0.00 -0.08 -0.04 1.67 1.08 1mwaA1 ARG 21 HG3 -0.17 0.05 -0.01 -0.04 1.67 1.49 1mwaA1 ARG 21 HD2 -0.12 0.01 -0.03 -0.04 3.22 3.04 1mwaA1 ARG 21 HD3 -0.09 0.01 -0.03 -0.04 3.22 3.06 1mwaA1 CYS 22 H 0.37 0.15 0.13 -0.55 8.50 8.60 1mwaA1 CYS 22 HA 0.20 0.24 0.91 -0.75 4.58 5.17 1mwaA1 CYS 22 HB2 0.47 0.02 -0.16 -0.04 2.97 3.27 1mwaA1 CYS 22 HB3 0.54 0.02 -0.08 -0.04 2.97 3.41 1mwaA1 LYS 23 H 0.13 0.62 0.37 -0.55 8.42 8.99 1mwaA1 LYS 23 HA 0.09 0.31 1.13 -0.75 4.32 5.10 1mwaA1 LYS 23 HB2 0.05 -0.10 0.07 -0.04 1.87 1.85 1mwaA1 LYS 23 HB3 -0.00 0.14 0.07 -0.04 1.79 1.96 1mwaA1 LYS 23 HG2 0.13 -0.16 -0.26 -0.04 1.46 1.12 1mwaA1 LYS 23 HG3 0.05 -0.05 -0.05 -0.04 1.46 1.38 1mwaA1 LYS 23 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.59 1mwaA1 LYS 23 HD3 0.01 0.10 0.01 -0.04 1.68 1.76 1mwaA1 LYS 23 HE2 0.15 0.11 -0.02 -0.04 2.99 3.18 1mwaA1 LYS 23 HE3 0.22 -0.14 -0.08 -0.04 2.99 2.95 1mwaA1 TYR 24 H -0.24 0.67 0.33 -0.55 8.29 8.50 1mwaA1 TYR 24 HA 0.01 0.16 1.11 -0.75 4.56 5.09 1mwaA1 TYR 24 HB2 -0.01 0.14 0.08 -0.04 3.06 3.23 1mwaA1 TYR 24 HB3 0.03 -0.10 -0.15 -0.04 2.98 2.71 1mwaA1 TYR 24 HD2 0.10 -0.04 -0.47 -0.04 7.15 6.70 1mwaA1 TYR 24 HE2 0.07 0.06 -0.14 -0.04 6.85 6.80 1mwaA1 SER 25 H 0.13 0.40 0.18 -0.55 8.46 8.63 1mwaA1 SER 25 HA 0.03 0.20 0.93 -0.75 4.49 4.90 1mwaA1 SER 25 HB2 0.03 -0.01 -0.04 -0.04 3.95 3.88 1mwaA1 SER 25 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 1mwaA1 TYR 26 H 0.20 0.24 0.11 -0.55 8.29 8.29 1mwaA1 TYR 26 HA 0.06 -0.01 0.42 -0.75 4.56 4.27 1mwaA1 TYR 26 HB2 0.13 0.22 -0.16 -0.04 3.06 3.21 1mwaA1 TYR 26 HB3 0.21 0.13 -0.15 -0.04 2.98 3.13 1mwaA1 TYR 26 HD2 -0.05 0.12 -0.12 -0.04 7.15 7.07 1mwaA1 TYR 26 HE2 -0.06 0.07 -0.13 -0.04 6.85 6.69 1mwaA1 SER 27 H -0.23 0.13 0.14 -0.55 8.46 7.95 1mwaA1 SER 27 HA -0.05 0.10 0.22 -0.75 4.49 4.01 1mwaA1 SER 27 HB2 -0.07 0.01 0.11 -0.04 3.95 3.96 1mwaA1 SER 27 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 1mwaA1 ALA 28 H -1.03 0.00 -0.26 -0.55 8.40 6.56 1mwaA1 ALA 28 HA -0.09 0.19 0.85 -0.75 4.34 4.54 1mwaA1 ALA 28 HB3 -0.20 -0.02 0.03 -0.04 1.41 1.17 1mwaA1 THR 29 H 0.03 0.11 0.12 -0.55 8.28 7.98 1mwaA1 THR 29 HA 0.20 0.19 0.75 -0.75 4.39 4.77 1mwaA1 THR 29 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 1mwaA1 THR 29 HG23 -0.09 0.03 -0.06 -0.04 1.22 1.06 1mwaA1 PRO 30 HA -0.04 0.11 0.75 -0.51 4.44 4.76 1mwaA1 PRO 30 HB2 -0.29 0.10 0.03 -0.04 2.28 2.08 1mwaA1 PRO 30 HB3 -0.32 -0.09 -0.06 -0.04 2.02 1.52 1mwaA1 PRO 30 HG2 -0.43 0.02 -0.28 -0.04 2.03 1.29 1mwaA1 PRO 30 HG3 -0.86 0.02 -0.11 -0.04 2.03 1.03 1mwaA1 PRO 30 HD2 -0.05 0.02 0.14 -0.04 3.68 3.74 1mwaA1 PRO 30 HD3 0.03 0.30 0.12 -0.04 3.65 4.06 1mwaA1 TYR 31 H -0.15 0.76 0.42 -0.55 8.29 8.77 1mwaA1 TYR 31 HA -0.25 0.22 0.84 -0.75 4.56 4.63 1mwaA1 TYR 31 HB2 0.02 -0.08 0.15 -0.04 3.06 3.11 1mwaA1 TYR 31 HB3 -0.41 -0.02 0.03 -0.04 2.98 2.54 1mwaA1 TYR 31 HD2 0.05 0.08 -0.00 -0.04 7.15 7.24 1mwaA1 TYR 31 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65 1mwaA1 LEU 32 H -0.50 0.56 0.33 -0.55 8.37 8.22 1mwaA1 LEU 32 HA -0.36 0.26 1.01 -0.75 4.35 4.51 1mwaA1 LEU 32 HB2 -1.06 -0.07 0.02 -0.04 1.64 0.48 1mwaA1 LEU 32 HB3 -1.17 0.01 -0.03 -0.04 1.64 0.42 1mwaA1 LEU 32 HG -0.40 0.05 -0.66 -0.04 1.64 0.59 1mwaA1 LEU 32 HD13 -0.33 -0.01 -0.15 -0.04 0.93 0.40 1mwaA1 LEU 32 HD23 -0.24 0.02 -0.11 -0.04 0.89 0.51 1mwaA1 PHE 33 H 0.01 0.53 0.27 -0.55 8.34 8.59 1mwaA1 PHE 33 HA 0.13 0.21 0.97 -0.75 4.62 5.18 1mwaA1 PHE 33 HB2 0.11 -0.06 -0.16 -0.04 3.15 2.99 1mwaA1 PHE 33 HB3 0.07 0.01 -0.02 -0.04 3.06 3.08 1mwaA1 PHE 33 HD2 -0.05 0.01 -0.33 -0.04 7.28 6.87 1mwaA1 PHE 33 HE2 0.06 0.00 -0.26 -0.04 7.38 7.14 1mwaA1 PHE 33 HZ 0.22 0.03 -0.16 -0.04 7.32 7.36 1mwaA1 TRP 34 H 0.32 0.54 0.33 -0.55 7.97 8.61 1mwaA1 TRP 34 HA 0.29 0.39 1.04 -0.75 4.62 5.59 1mwaA1 TRP 34 HB2 0.07 -0.07 0.05 -0.04 3.23 3.23 1mwaA1 TRP 34 HB3 0.04 -0.00 -0.06 -0.04 3.23 3.17 1mwaA1 TRP 34 HD1 -0.22 -0.07 -0.28 -0.04 7.22 6.61 1mwaA1 TRP 34 HE1 -0.28 0.52 -0.08 -0.04 10.20 10.32 1mwaA1 TRP 34 HE3 0.17 0.10 -0.10 -0.04 7.59 7.72 1mwaA1 TRP 34 HZ2 0.07 0.04 -0.18 -0.04 7.44 7.33 1mwaA1 TRP 34 HZ3 0.10 0.01 -0.48 -0.04 7.13 6.71 1mwaA1 TRP 34 HH2 0.04 0.03 -0.26 -0.04 7.19 6.96 1mwaA1 TYR 35 H 0.63 0.69 0.34 -0.55 8.29 9.40 1mwaA1 TYR 35 HA 0.20 0.18 1.09 -0.75 4.56 5.28 1mwaA1 TYR 35 HB2 0.33 -0.03 -0.06 -0.04 3.06 3.26 1mwaA1 TYR 35 HB3 0.17 0.00 -0.06 -0.04 2.98 3.05 1mwaA1 TYR 35 HD2 0.17 -0.03 -0.54 -0.04 7.15 6.72 1mwaA1 TYR 35 HE2 -0.03 0.00 -0.22 -0.04 6.85 6.56 1mwaA1 VAL 36 H 0.17 0.55 0.37 -0.55 8.24 8.78 1mwaA1 VAL 36 HA -0.29 0.23 1.10 -0.75 4.13 4.42 1mwaA1 VAL 36 HB -0.04 -0.06 -0.01 -0.04 2.12 1.97 1mwaA1 VAL 36 HG13 -0.93 0.01 -0.16 -0.04 0.97 -0.14 1mwaA1 VAL 36 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.64 1mwaA1 GLN 37 H -0.29 0.97 0.37 -0.55 8.47 8.97 1mwaA1 GLN 37 HA 0.02 0.24 1.07 -0.75 4.36 4.94 1mwaA1 GLN 37 HB2 0.18 -0.09 -0.13 -0.04 2.15 2.07 1mwaA1 GLN 37 HB3 0.13 -0.04 0.12 -0.04 2.02 2.18 1mwaA1 GLN 37 HG2 0.02 0.00 -0.36 -0.04 2.40 2.02 1mwaA1 GLN 37 HG3 0.04 0.20 -0.07 -0.04 2.39 2.52 1mwaA1 GLN 37 HE21 -0.02 -0.15 -0.03 -0.04 6.97 6.72 1mwaA1 GLN 37 HE22 -0.01 0.79 0.22 -0.04 7.69 8.66 1mwaA1 TYR 38 H 0.12 0.16 0.07 -0.55 8.29 8.08 1mwaA1 TYR 38 HA -0.07 0.17 0.73 -0.75 4.56 4.64 1mwaA1 TYR 38 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.02 1mwaA1 TYR 38 HB3 -0.05 -0.01 0.06 -0.04 2.98 2.93 1mwaA1 TYR 38 HD2 -0.08 -0.02 0.02 -0.04 7.15 7.02 1mwaA1 TYR 38 HE2 -0.09 0.09 -0.01 -0.04 6.85 6.81 1mwaA1 PRO 39 HA 0.02 0.06 0.41 -0.51 4.44 4.42 1mwaA1 PRO 39 HB2 0.06 -0.08 0.09 -0.04 2.28 2.31 1mwaA1 PRO 39 HB3 0.04 0.04 0.05 -0.04 2.02 2.12 1mwaA1 PRO 39 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1mwaA1 PRO 39 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 1mwaA1 PRO 39 HD2 0.32 0.09 0.22 -0.04 3.68 4.27 1mwaA1 PRO 39 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1mwaA1 ARG 40 H 0.04 0.05 -0.06 -0.55 8.46 7.94 1mwaA1 ARG 40 HA 0.02 0.28 1.00 -0.75 4.34 4.88 1mwaA1 ARG 40 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.77 1mwaA1 ARG 40 HB3 0.02 -0.04 0.16 -0.04 1.80 1.90 1mwaA1 ARG 40 HG2 0.02 0.07 0.09 -0.04 1.67 1.80 1mwaA1 ARG 40 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1mwaA1 ARG 40 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 1mwaA1 ARG 40 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1mwaA1 GLN 41 H 0.03 0.51 -0.01 -0.55 8.47 8.45 1mwaA1 GLN 41 HA 0.01 0.14 0.86 -0.75 4.36 4.61 1mwaA1 GLN 41 HB2 0.02 -0.13 0.15 -0.04 2.15 2.15 1mwaA1 GLN 41 HB3 0.02 -0.01 -0.14 -0.04 2.02 1.85 1mwaA1 GLN 41 HG2 0.07 0.22 -0.02 -0.04 2.40 2.63 1mwaA1 GLN 41 HG3 0.08 0.13 -0.05 -0.04 2.39 2.51 1mwaA1 GLN 41 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1mwaA1 GLN 41 HE22 0.09 0.05 -0.03 -0.04 7.69 7.75 1mwaA1 GLY 42 H 0.00 0.04 0.12 -0.55 8.43 8.05 1mwaA1 GLY 42 HA2 -0.05 0.12 0.52 -0.51 4.01 4.09 1mwaA1 GLY 42 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.84 1mwaA1 LEU 43 H -0.07 0.06 0.14 -0.55 8.37 7.95 1mwaA1 LEU 43 HA 0.09 0.38 0.82 -0.75 4.35 4.88 1mwaA1 LEU 43 HB2 -0.19 -0.06 0.01 -0.04 1.64 1.36 1mwaA1 LEU 43 HB3 0.14 -0.03 -0.10 -0.04 1.64 1.61 1mwaA1 LEU 43 HG 0.02 0.07 -0.22 -0.04 1.64 1.47 1mwaA1 LEU 43 HD13 -0.29 -0.01 -0.12 -0.04 0.93 0.47 1mwaA1 LEU 43 HD23 -0.68 -0.01 -0.13 -0.04 0.89 0.02 1mwaA1 GLN 44 H 0.24 0.45 0.35 -0.55 8.47 8.97 1mwaA1 GLN 44 HA 0.18 0.11 0.87 -0.75 4.36 4.77 1mwaA1 GLN 44 HB2 0.12 -0.01 0.07 -0.04 2.15 2.29 1mwaA1 GLN 44 HB3 0.09 0.01 0.08 -0.04 2.02 2.15 1mwaA1 GLN 44 HG2 0.12 -0.06 -0.54 -0.04 2.40 1.88 1mwaA1 GLN 44 HG3 0.12 -0.01 -0.06 -0.04 2.39 2.40 1mwaA1 GLN 44 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.83 1mwaA1 GLN 44 HE22 0.06 0.04 -0.30 -0.04 7.69 7.45 1mwaA1 LEU 45 H 0.04 0.12 0.13 -0.55 8.37 8.11 1mwaA1 LEU 45 HA -0.63 0.13 0.65 -0.75 4.35 3.75 1mwaA1 LEU 45 HB2 -0.34 -0.00 0.04 -0.04 1.64 1.30 1mwaA1 LEU 45 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.57 1mwaA1 LEU 45 HG -0.08 -0.01 -0.37 -0.04 1.64 1.13 1mwaA1 LEU 45 HD13 -0.32 0.12 -0.03 -0.04 0.93 0.65 1mwaA1 LEU 45 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1mwaA1 LEU 46 H -0.06 0.70 0.50 -0.55 8.37 8.96 1mwaA1 LEU 46 HA 0.03 0.10 0.85 -0.75 4.35 4.58 1mwaA1 LEU 46 HB2 0.08 0.07 0.04 -0.04 1.64 1.80 1mwaA1 LEU 46 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.49 1mwaA1 LEU 46 HG -0.03 -0.03 -0.21 -0.04 1.64 1.33 1mwaA1 LEU 46 HD13 -0.49 0.00 -0.20 -0.04 0.93 0.20 1mwaA1 LEU 46 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1mwaA1 LEU 47 H 0.08 0.32 0.35 -0.55 8.37 8.58 1mwaA1 LEU 47 HA 0.05 0.08 0.38 -0.75 4.35 4.11 1mwaA1 LEU 47 HB2 0.13 0.08 -0.07 -0.04 1.64 1.74 1mwaA1 LEU 47 HB3 0.09 0.15 -0.04 -0.04 1.64 1.79 1mwaA1 LEU 47 HG 0.14 -0.14 -0.41 -0.04 1.64 1.19 1mwaA1 LEU 47 HD13 0.37 -0.01 -0.33 -0.04 0.93 0.93 1mwaA1 LEU 47 HD23 0.05 0.03 -0.32 -0.04 0.89 0.61 1mwaA1 LYS 48 H 0.01 0.29 0.18 -0.55 8.42 8.35 1mwaA1 LYS 48 HA -0.02 0.26 0.90 -0.75 4.32 4.71 1mwaA1 LYS 48 HB2 -0.57 0.07 0.02 -0.04 1.87 1.35 1mwaA1 LYS 48 HB3 0.10 -0.03 -0.04 -0.04 1.79 1.79 1mwaA1 LYS 48 HG2 -0.10 -0.07 -0.09 -0.04 1.46 1.15 1mwaA1 LYS 48 HG3 -0.31 0.00 -0.08 -0.04 1.46 1.04 1mwaA1 LYS 48 HD2 -1.45 0.01 -0.16 -0.04 1.69 0.05 1mwaA1 LYS 48 HD3 -0.19 0.01 -0.10 -0.04 1.68 1.36 1mwaA1 LYS 48 HE2 -0.24 -0.00 -0.06 -0.04 2.99 2.65 1mwaA1 LYS 48 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.80 1mwaA1 TYR 49 H -0.44 0.74 0.32 -0.55 8.29 8.36 1mwaA1 TYR 49 HA -0.23 0.11 0.72 -0.75 4.56 4.40 1mwaA1 TYR 49 HB2 -0.02 0.02 -0.15 -0.04 3.06 2.87 1mwaA1 TYR 49 HB3 -0.58 -0.04 0.06 -0.04 2.98 2.38 1mwaA1 TYR 49 HD2 -0.32 0.05 -0.14 -0.04 7.15 6.70 1mwaA1 TYR 49 HE2 -0.62 0.17 -0.45 -0.04 6.85 5.91 1mwaA1 TYR 50 H -0.62 0.11 0.13 -0.55 8.29 7.36 1mwaA1 TYR 50 HA -0.51 0.17 0.93 -0.75 4.56 4.41 1mwaA1 TYR 50 HB2 -0.36 -0.04 0.14 -0.04 3.06 2.76 1mwaA1 TYR 50 HB3 -0.34 0.02 -0.01 -0.04 2.98 2.60 1mwaA1 TYR 50 HD2 -0.71 0.05 -0.01 -0.04 7.15 6.44 1mwaA1 TYR 50 HE2 -0.24 0.00 -0.07 -0.04 6.85 6.51 1mwaA1 SER 51 H -0.53 0.22 0.23 -0.55 8.46 7.84 1mwaA1 SER 51 HA -0.57 0.15 0.36 -0.75 4.49 3.67 1mwaA1 SER 51 HB2 -0.11 -0.01 0.15 -0.04 3.95 3.94 1mwaA1 SER 51 HB3 -0.12 0.10 -0.32 -0.04 3.93 3.55 1mwaA1 GLY 52 H -0.02 0.12 0.11 -0.55 8.43 8.09 1mwaA1 GLY 52 HA2 0.04 0.00 0.31 -0.51 4.01 3.86 1mwaA1 GLY 52 HA3 0.01 0.09 0.63 -0.51 4.01 4.23 1mwaA1 ASP 53 H 0.08 0.08 0.17 -0.55 8.40 8.18 1mwaA1 ASP 53 HA 0.11 0.03 0.43 -0.75 4.63 4.45 1mwaA1 ASP 53 HB2 0.07 -0.04 0.20 -0.04 2.71 2.90 1mwaA1 ASP 53 HB3 0.10 0.07 0.14 -0.04 2.70 2.97 1mwaA1 PRO 54 HA -0.10 0.09 0.50 -0.51 4.44 4.42 1mwaA1 PRO 54 HB2 0.10 0.12 0.13 -0.04 2.28 2.59 1mwaA1 PRO 54 HB3 0.21 0.02 0.19 -0.04 2.02 2.40 1mwaA1 PRO 54 HG2 0.07 -0.00 0.08 -0.04 2.03 2.14 1mwaA1 PRO 54 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1mwaA1 PRO 54 HD2 0.10 0.02 0.26 -0.04 3.68 4.02 1mwaA1 PRO 54 HD3 0.14 0.17 0.19 -0.04 3.65 4.11 1mwaA1 VAL 55 H 0.09 0.05 -0.24 -0.55 8.24 7.59 1mwaA1 VAL 55 HA 0.06 0.33 1.06 -0.75 4.13 4.83 1mwaA1 VAL 55 HB 0.04 0.05 -0.04 -0.04 2.12 2.12 1mwaA1 VAL 55 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1mwaA1 VAL 55 HG23 0.05 -0.03 0.09 -0.04 0.95 1.02 1mwaA1 VAL 56 H 0.10 0.57 0.23 -0.55 8.24 8.60 1mwaA1 VAL 56 HA 0.09 0.18 1.11 -0.75 4.13 4.75 1mwaA1 VAL 56 HB 0.12 0.02 0.10 -0.04 2.12 2.30 1mwaA1 VAL 56 HG13 0.30 0.05 -0.18 -0.04 0.97 1.11 1mwaA1 VAL 56 HG23 0.15 0.01 -0.25 -0.04 0.95 0.82 1mwaA1 GLN 57 H 0.05 0.16 0.19 -0.55 8.47 8.32 1mwaA1 GLN 57 HA 0.04 0.15 0.94 -0.75 4.36 4.73 1mwaA1 GLN 57 HB2 0.03 -0.05 0.16 -0.04 2.15 2.25 1mwaA1 GLN 57 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 1mwaA1 GLN 57 HG2 0.02 0.05 -0.07 -0.04 2.40 2.36 1mwaA1 GLN 57 HG3 0.03 -0.03 -0.13 -0.04 2.39 2.21 1mwaA1 GLN 57 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.85 1mwaA1 GLN 57 HE22 0.00 0.05 -0.07 -0.04 7.69 7.63 1mwaA1 GLY 58 H 0.07 0.88 0.30 -0.55 8.43 9.14 1mwaA1 GLY 58 HA2 0.06 0.14 0.96 -0.51 4.01 4.67 1mwaA1 GLY 58 HA3 0.10 0.06 0.30 -0.51 4.01 3.95 1mwaA1 VAL 59 H 0.11 0.40 0.27 -0.55 8.24 8.47 1mwaA1 VAL 59 HA 0.08 0.03 0.53 -0.75 4.13 4.02 1mwaA1 VAL 59 HB 0.10 -0.04 0.09 -0.04 2.12 2.23 1mwaA1 VAL 59 HG13 0.06 0.02 0.08 -0.04 0.97 1.09 1mwaA1 VAL 59 HG23 0.14 0.03 0.10 -0.04 0.95 1.18 1mwaA1 ASN 60 H 0.07 0.11 0.19 -0.55 8.53 8.36 1mwaA1 ASN 60 HA 0.03 0.01 0.39 -0.75 4.76 4.42 1mwaA1 ASN 60 HB2 0.16 -0.04 -0.16 -0.04 2.88 2.80 1mwaA1 ASN 60 HB3 0.21 0.11 0.11 -0.04 2.79 3.18 1mwaA1 ASN 60 HD21 0.06 -0.02 -0.03 -0.04 7.03 7.00 1mwaA1 ASN 60 HD22 0.13 0.02 -0.04 -0.04 7.74 7.81 1mwaA1 GLY 61 H -0.01 0.14 -0.05 -0.55 8.43 7.96 1mwaA1 GLY 61 HA2 -0.07 -0.02 0.29 -0.51 4.01 3.70 1mwaA1 GLY 61 HA3 -0.18 0.02 0.36 -0.51 4.01 3.70 1mwaA1 PHE 62 H 0.07 0.29 -0.73 -0.55 8.34 7.42 1mwaA1 PHE 62 HA -0.08 0.35 0.80 -0.75 4.62 4.93 1mwaA1 PHE 62 HB2 0.00 0.17 -0.01 -0.04 3.15 3.27 1mwaA1 PHE 62 HB3 -0.07 -0.10 -0.09 -0.04 3.06 2.76 1mwaA1 PHE 62 HD2 -0.07 0.12 -0.08 -0.04 7.28 7.20 1mwaA1 PHE 62 HE2 -0.06 -0.05 -0.15 -0.04 7.38 7.08 1mwaA1 PHE 62 HZ 0.14 0.01 -0.10 -0.04 7.32 7.33 1mwaA1 GLU 63 H 0.04 0.44 0.38 -0.55 8.60 8.92 1mwaA1 GLU 63 HA 0.03 0.08 0.61 -0.75 4.29 4.25 1mwaA1 GLU 63 HB2 0.01 0.14 0.07 -0.04 2.09 2.27 1mwaA1 GLU 63 HB3 0.01 0.01 -0.20 -0.04 1.99 1.78 1mwaA1 GLU 63 HG2 -0.04 0.06 -0.12 -0.04 2.34 2.20 1mwaA1 GLU 63 HG3 -0.04 -0.01 -0.29 -0.04 2.34 1.96 1mwaA1 ALA 64 H -0.02 0.57 0.32 -0.55 8.40 8.72 1mwaA1 ALA 64 HA -0.19 0.36 1.09 -0.75 4.34 4.85 1mwaA1 ALA 64 HB3 -0.57 -0.03 -0.18 -0.04 1.41 0.59 1mwaA1 GLU 65 H -0.12 0.37 0.11 -0.55 8.60 8.42 1mwaA1 GLU 65 HA 0.07 0.47 1.01 -0.75 4.29 5.09 1mwaA1 GLU 65 HB2 0.00 -0.01 -0.12 -0.04 2.09 1.92 1mwaA1 GLU 65 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1mwaA1 GLU 65 HG2 0.02 0.06 -0.54 -0.04 2.34 1.83 1mwaA1 GLU 65 HG3 0.04 -0.01 -0.24 -0.04 2.34 2.09 1mwaA1 PHE 66 H 0.19 0.64 0.27 -0.55 8.34 8.89 1mwaA1 PHE 66 HA 0.27 0.22 0.76 -0.75 4.62 5.12 1mwaA1 PHE 66 HB2 -0.47 0.01 0.04 -0.04 3.15 2.70 1mwaA1 PHE 66 HB3 -0.64 0.00 0.20 -0.04 3.06 2.58 1mwaA1 PHE 66 HD2 -0.16 -0.00 -0.09 -0.04 7.28 6.98 1mwaA1 PHE 66 HE2 0.02 0.01 -0.06 -0.04 7.38 7.30 1mwaA1 PHE 66 HZ 0.13 0.01 -0.04 -0.04 7.32 7.38 1mwaA1 SER 67 H -0.28 0.75 0.28 -0.55 8.46 8.66 1mwaA1 SER 67 HA -0.28 0.14 0.92 -0.75 4.49 4.52 1mwaA1 SER 67 HB2 -0.15 0.10 -0.04 -0.04 3.95 3.82 1mwaA1 SER 67 HB3 -0.22 0.04 0.14 -0.04 3.93 3.85 1mwaA1 LYS 68 H -0.47 0.21 0.05 -0.55 8.42 7.65 1mwaA1 LYS 68 HA -0.30 0.16 0.42 -0.75 4.32 3.85 1mwaA1 LYS 68 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 1mwaA1 LYS 68 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.75 1mwaA1 LYS 68 HG2 0.05 0.04 -0.11 -0.04 1.46 1.40 1mwaA1 LYS 68 HG3 0.20 0.08 0.02 -0.04 1.46 1.72 1mwaA1 LYS 68 HD2 0.24 -0.01 -0.00 -0.04 1.69 1.88 1mwaA1 LYS 68 HD3 0.10 -0.04 -0.02 -0.04 1.68 1.68 1mwaA1 LYS 68 HE2 0.08 0.03 -0.04 -0.04 2.99 3.02 1mwaA1 LYS 68 HE3 0.15 0.04 -0.07 -0.04 2.99 3.07 1mwaA1 SER 69 H -0.12 0.03 -0.07 -0.55 8.46 7.76 1mwaA1 SER 69 HA -0.05 0.10 0.37 -0.75 4.49 4.15 1mwaA1 SER 69 HB2 -0.08 -0.18 0.13 -0.04 3.95 3.78 1mwaA1 SER 69 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 1mwaA1 ASN 70 H -0.12 -0.00 -0.11 -0.55 8.53 7.75 1mwaA1 ASN 70 HA -0.09 0.07 0.34 -0.75 4.76 4.33 1mwaA1 ASN 70 HB2 -0.16 -0.02 -0.00 -0.04 2.88 2.66 1mwaA1 ASN 70 HB3 -0.08 0.03 0.07 -0.04 2.79 2.76 1mwaA1 ASN 70 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 1mwaA1 ASN 70 HD22 -0.06 0.02 -0.00 -0.04 7.74 7.66 1mwaA1 SER 71 H -0.23 0.14 -0.81 -0.55 8.46 7.01 1mwaA1 SER 71 HA -0.56 -0.00 0.39 -0.75 4.49 3.56 1mwaA1 SER 71 HB2 -0.25 0.08 -0.12 -0.04 3.95 3.62 1mwaA1 SER 71 HB3 -0.30 0.05 0.20 -0.04 3.93 3.84 1mwaA1 SER 72 H -0.21 0.28 0.05 -0.55 8.46 8.04 1mwaA1 SER 72 HA 0.06 0.28 1.11 -0.75 4.49 5.18 1mwaA1 SER 72 HB2 -0.69 -0.10 0.14 -0.04 3.95 3.26 1mwaA1 SER 72 HB3 -0.10 0.12 -0.11 -0.04 3.93 3.79 1mwaA1 PHE 73 H 0.36 0.49 0.16 -0.55 8.34 8.80 1mwaA1 PHE 73 HA 0.13 0.23 0.57 -0.75 4.62 4.80 1mwaA1 PHE 73 HB2 0.27 0.04 -0.32 -0.04 3.15 3.10 1mwaA1 PHE 73 HB3 0.24 -0.01 0.02 -0.04 3.06 3.26 1mwaA1 PHE 73 HD2 0.06 0.03 -0.18 -0.04 7.28 7.15 1mwaA1 PHE 73 HE2 0.10 -0.01 -0.36 -0.04 7.38 7.07 1mwaA1 PHE 73 HZ 0.16 -0.00 -0.40 -0.04 7.32 7.03 1mwaA1 HIS 74 H -0.05 0.16 0.10 -0.55 8.41 8.07 1mwaA1 HIS 74 HA 0.19 0.23 0.69 -0.75 4.63 4.99 1mwaA1 HIS 74 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 1mwaA1 HIS 74 HB3 -0.02 0.07 -0.02 -0.04 3.20 3.19 1mwaA1 HIS 74 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 1mwaA1 HIS 74 HE1 0.07 0.20 -0.02 -0.04 7.75 7.97 1mwaA1 LEU 75 H -0.26 0.53 0.38 -0.55 8.37 8.47 1mwaA1 LEU 75 HA -0.45 0.22 0.85 -0.75 4.35 4.22 1mwaA1 LEU 75 HB2 -2.43 0.04 0.00 -0.04 1.64 -0.80 1mwaA1 LEU 75 HB3 -1.16 -0.09 0.08 -0.04 1.64 0.43 1mwaA1 LEU 75 HG -0.31 0.05 -0.17 -0.04 1.64 1.17 1mwaA1 LEU 75 HD13 -0.46 0.01 -0.17 -0.04 0.93 0.27 1mwaA1 LEU 75 HD23 -0.97 -0.01 -0.14 -0.04 0.89 -0.27 1mwaA1 ARG 76 H -0.15 0.57 0.41 -0.55 8.46 8.74 1mwaA1 ARG 76 HA -0.13 0.32 0.98 -0.75 4.34 4.75 1mwaA1 ARG 76 HB2 -0.07 0.02 -0.01 -0.04 1.90 1.79 1mwaA1 ARG 76 HB3 -0.08 -0.05 -0.00 -0.04 1.80 1.63 1mwaA1 ARG 76 HG2 -0.07 0.08 -0.03 -0.04 1.67 1.61 1mwaA1 ARG 76 HG3 -0.07 -0.05 -0.59 -0.04 1.67 0.92 1mwaA1 ARG 76 HD2 -0.04 -0.01 -0.15 -0.04 3.22 2.98 1mwaA1 ARG 76 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.01 1mwaA1 LYS 77 H -0.12 0.48 0.21 -0.55 8.42 8.43 1mwaA1 LYS 77 HA -0.21 0.35 0.66 -0.75 4.32 4.36 1mwaA1 LYS 77 HB2 -0.60 0.05 -0.24 -0.04 1.87 1.04 1mwaA1 LYS 77 HB3 -0.26 -0.07 -0.11 -0.04 1.79 1.30 1mwaA1 LYS 77 HG2 -0.26 -0.16 -0.37 -0.04 1.46 0.62 1mwaA1 LYS 77 HG3 -0.41 0.12 -0.02 -0.04 1.46 1.12 1mwaA1 LYS 77 HD2 -1.47 0.06 -0.13 -0.04 1.69 0.12 1mwaA1 LYS 77 HD3 -0.38 -0.12 -0.19 -0.04 1.68 0.94 1mwaA1 LYS 77 HE2 -0.16 0.11 -0.04 -0.04 2.99 2.86 1mwaA1 LYS 77 HE3 -0.32 0.01 -0.03 -0.04 2.99 2.61 1mwaA1 ALA 78 H -0.12 0.22 0.11 -0.55 8.40 8.07 1mwaA1 ALA 78 HA -0.08 0.02 0.43 -0.75 4.34 3.96 1mwaA1 ALA 78 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 1mwaA1 SER 79 H -0.12 0.08 -0.15 -0.55 8.46 7.72 1mwaA1 SER 79 HA -0.14 0.51 0.79 -0.75 4.49 4.90 1mwaA1 SER 79 HB2 -0.07 0.03 -0.25 -0.04 3.95 3.62 1mwaA1 SER 79 HB3 -0.05 -0.09 0.04 -0.04 3.93 3.79 1mwaA1 VAL 80 H -0.18 0.58 0.06 -0.55 8.24 8.15 1mwaA1 VAL 80 HA -0.12 0.15 0.73 -0.75 4.13 4.13 1mwaA1 VAL 80 HB -0.02 0.03 -0.08 -0.04 2.12 2.01 1mwaA1 VAL 80 HG13 -0.13 0.03 -0.24 -0.04 0.97 0.58 1mwaA1 VAL 80 HG23 -0.07 0.04 -0.28 -0.04 0.95 0.60 1mwaA1 HIS 81 H 0.12 0.20 0.12 -0.55 8.41 8.30 1mwaA1 HIS 81 HA 0.12 0.13 0.79 -0.75 4.63 4.91 1mwaA1 HIS 81 HB2 0.10 -0.02 -0.00 -0.04 3.26 3.30 1mwaA1 HIS 81 HB3 0.14 -0.08 0.16 -0.04 3.20 3.38 1mwaA1 HIS 81 HD2 0.09 -0.02 -0.02 -0.04 6.97 6.98 1mwaA1 HIS 81 HE1 -0.00 0.06 -0.11 -0.04 7.75 7.66 1mwaA1 TRP 82 H 0.43 0.13 0.10 -0.55 7.97 8.09 1mwaA1 TRP 82 HA 0.08 0.22 0.35 -0.75 4.62 4.51 1mwaA1 TRP 82 HB2 0.06 -0.02 0.14 -0.04 3.23 3.37 1mwaA1 TRP 82 HB3 0.06 -0.06 0.13 -0.04 3.23 3.32 1mwaA1 TRP 82 HD1 0.05 0.21 0.15 -0.04 7.22 7.59 1mwaA1 TRP 82 HE1 0.03 0.01 0.02 -0.04 10.20 10.23 1mwaA1 TRP 82 HE3 0.02 -0.05 -0.05 -0.04 7.59 7.47 1mwaA1 TRP 82 HZ2 0.02 0.09 -0.04 -0.04 7.44 7.47 1mwaA1 TRP 82 HZ3 0.00 0.00 -0.08 -0.04 7.13 7.02 1mwaA1 TRP 82 HH2 0.01 0.03 -0.10 -0.04 7.19 7.09 1mwaA1 SER 83 H 0.17 0.04 -0.15 -0.55 8.46 7.98 1mwaA1 SER 83 HA -0.39 0.12 0.35 -0.75 4.49 3.81 1mwaA1 SER 83 HB2 -0.05 0.07 0.07 -0.04 3.95 3.99 1mwaA1 SER 83 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.88 1mwaA1 ASP 84 H 0.11 0.42 -0.52 -0.55 8.40 7.86 1mwaA1 ASP 84 HA 0.28 0.09 0.48 -0.75 4.63 4.73 1mwaA1 ASP 84 HB2 0.12 0.11 -0.04 -0.04 2.71 2.86 1mwaA1 ASP 84 HB3 0.25 -0.01 -0.02 -0.04 2.70 2.88 1mwaA1 SER 85 H -0.01 0.49 -0.14 -0.55 8.46 8.25 1mwaA1 SER 85 HA 0.07 0.13 0.50 -0.75 4.49 4.44 1mwaA1 SER 85 HB2 -0.19 -0.05 0.18 -0.04 3.95 3.85 1mwaA1 SER 85 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 1mwaA1 ALA 86 H 0.04 0.40 0.47 -0.55 8.40 8.77 1mwaA1 ALA 86 HA -0.26 0.01 0.41 -0.75 4.34 3.75 1mwaA1 ALA 86 HB3 -0.91 0.07 -0.07 -0.04 1.41 0.45 1mwaA1 VAL 87 H -0.38 0.66 0.32 -0.55 8.24 8.29 1mwaA1 VAL 87 HA -0.11 0.19 1.09 -0.75 4.13 4.55 1mwaA1 VAL 87 HB -0.12 0.04 0.18 -0.04 2.12 2.17 1mwaA1 VAL 87 HG13 -0.52 -0.01 -0.22 -0.04 0.97 0.17 1mwaA1 VAL 87 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 1mwaA1 TYR 88 H 0.08 0.67 0.34 -0.55 8.29 8.83 1mwaA1 TYR 88 HA 0.02 0.23 1.17 -0.75 4.56 5.23 1mwaA1 TYR 88 HB2 0.01 0.00 0.14 -0.04 3.06 3.17 1mwaA1 TYR 88 HB3 0.17 0.01 -0.03 -0.04 2.98 3.08 1mwaA1 TYR 88 HD2 -0.22 0.06 -0.07 -0.04 7.15 6.88 1mwaA1 TYR 88 HE2 -0.42 0.03 -0.09 -0.04 6.85 6.33 1mwaA1 PHE 89 H 0.47 0.79 0.35 -0.55 8.34 9.39 1mwaA1 PHE 89 HA 0.20 0.09 0.96 -0.75 4.62 5.12 1mwaA1 PHE 89 HB2 0.24 -0.06 -0.03 -0.04 3.15 3.25 1mwaA1 PHE 89 HB3 0.31 0.07 -0.10 -0.04 3.06 3.29 1mwaA1 PHE 89 HD2 0.06 0.02 -0.23 -0.04 7.28 7.09 1mwaA1 PHE 89 HE2 -0.02 0.17 -0.21 -0.04 7.38 7.27 1mwaA1 PHE 89 HZ -0.03 0.02 -0.08 -0.04 7.32 7.18 1mwaA1 CYS 90 H 0.01 0.12 0.22 -0.55 8.50 8.30 1mwaA1 CYS 90 HA -1.16 0.31 0.99 -0.75 4.58 3.96 1mwaA1 CYS 90 HB2 -1.05 0.00 0.02 -0.04 2.97 1.90 1mwaA1 CYS 90 HB3 -0.27 -0.12 0.01 -0.04 2.97 2.56 1mwaA1 ALA 91 H -0.18 0.60 0.35 -0.55 8.40 8.63 1mwaA1 ALA 91 HA -0.27 0.24 0.89 -0.75 4.34 4.45 1mwaA1 ALA 91 HB3 -0.56 -0.03 -0.22 -0.04 1.41 0.56 1mwaA1 VAL 92 H -0.22 0.48 0.29 -0.55 8.24 8.24 1mwaA1 VAL 92 HA 0.04 0.26 0.86 -0.75 4.13 4.55 1mwaA1 VAL 92 HB -0.10 0.01 -0.32 -0.04 2.12 1.66 1mwaA1 VAL 92 HG13 -0.15 0.00 -0.35 -0.04 0.97 0.43 1mwaA1 VAL 92 HG23 -0.25 0.05 -0.07 -0.04 0.95 0.64 1mwaA1 SER 93 H -0.02 0.62 0.28 -0.55 8.46 8.79 1mwaA1 SER 93 HA -0.10 0.10 0.78 -0.75 4.49 4.52 1mwaA1 SER 93 HB2 0.28 -0.08 -0.31 -0.04 3.95 3.80 1mwaA1 SER 93 HB3 0.29 -0.08 -0.01 -0.04 3.93 4.09 1mwaA1 GLY 99 H -0.17 0.11 0.04 -0.55 8.43 7.86 1mwaA1 GLY 99 HA2 -0.15 0.15 0.73 -0.51 4.01 4.22 1mwaA1 GLY 99 HA3 -0.36 -0.02 0.36 -0.51 4.01 3.49 1mwaA1 PHE 100 H 0.06 0.15 0.16 -0.55 8.34 8.16 1mwaA1 PHE 100 HA 0.02 0.04 0.39 -0.75 4.62 4.32 1mwaA1 PHE 100 HB2 -0.02 -0.13 0.21 -0.04 3.15 3.17 1mwaA1 PHE 100 HB3 0.00 0.01 0.00 -0.04 3.06 3.03 1mwaA1 PHE 100 HD2 0.10 -0.04 0.06 -0.04 7.28 7.35 1mwaA1 PHE 100 HE2 0.14 -0.02 0.02 -0.04 7.38 7.48 1mwaA1 PHE 100 HZ 0.09 -0.02 0.02 -0.04 7.32 7.38 1mwaA1 ALA 101 H 0.11 0.01 0.00 -0.55 8.40 7.98 1mwaA1 ALA 101 HA 0.05 0.16 0.68 -0.75 4.34 4.48 1mwaA1 ALA 101 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1mwaA1 SER 102 H 0.02 0.09 0.15 -0.55 8.46 8.17 1mwaA1 SER 102 HA 0.05 0.19 0.54 -0.75 4.49 4.51 1mwaA1 SER 102 HB2 0.02 -0.03 0.03 -0.04 3.95 3.92 1mwaA1 SER 102 HB3 0.04 0.01 0.10 -0.04 3.93 4.03 1mwaA1 ALA 103 H 0.00 -0.08 -0.21 -0.55 8.40 7.57 1mwaA1 ALA 103 HA -0.02 0.11 0.59 -0.75 4.34 4.26 1mwaA1 ALA 103 HB3 -0.01 0.00 0.02 -0.04 1.41 1.37 1mwaA1 LEU 104 H -0.07 0.10 0.10 -0.55 8.37 7.96 1mwaA1 LEU 104 HA -0.17 0.37 0.90 -0.75 4.35 4.70 1mwaA1 LEU 104 HB2 -0.55 -0.05 -0.08 -0.04 1.64 0.92 1mwaA1 LEU 104 HB3 -0.60 -0.00 -0.11 -0.04 1.64 0.89 1mwaA1 LEU 104 HG -0.25 -0.04 -0.08 -0.04 1.64 1.23 1mwaA1 LEU 104 HD13 -0.49 -0.01 -0.17 -0.04 0.93 0.21 1mwaA1 LEU 104 HD23 -0.65 0.02 -0.31 -0.04 0.89 -0.09 1mwaA1 THR 105 H -0.21 0.73 0.33 -0.55 8.28 8.58 1mwaA1 THR 105 HA -0.05 0.09 0.79 -0.75 4.39 4.46 1mwaA1 THR 105 HB -0.14 -0.05 0.07 -0.04 4.32 4.16 1mwaA1 THR 105 HG23 -0.05 0.03 -0.00 -0.04 1.22 1.16 1mwaA1 PHE 106 H 0.14 0.16 0.14 -0.55 8.34 8.23 1mwaA1 PHE 106 HA -0.05 0.18 1.04 -0.75 4.62 5.04 1mwaA1 PHE 106 HB2 -0.15 -0.04 0.07 -0.04 3.15 2.98 1mwaA1 PHE 106 HB3 -0.14 0.19 -0.02 -0.04 3.06 3.06 1mwaA1 PHE 106 HD2 -0.15 0.05 -0.14 -0.04 7.28 7.00 1mwaA1 PHE 106 HE2 -0.37 -0.02 -0.17 -0.04 7.38 6.78 1mwaA1 PHE 106 HZ -0.59 -0.03 -0.15 -0.04 7.32 6.50 1mwaA1 GLY 107 H 0.15 0.60 0.28 -0.55 8.43 8.92 1mwaA1 GLY 107 HA2 0.09 0.18 0.52 -0.51 4.01 4.29 1mwaA1 GLY 107 HA3 0.11 -0.08 0.28 -0.51 4.01 3.81 1mwaA1 SER 108 H 0.11 0.04 0.21 -0.55 8.46 8.28 1mwaA1 SER 108 HA 0.17 0.10 0.44 -0.75 4.49 4.44 1mwaA1 SER 108 HB2 0.09 0.07 0.08 -0.04 3.95 4.15 1mwaA1 SER 108 HB3 0.08 -0.01 0.16 -0.04 3.93 4.11 1mwaA1 GLY 109 H 0.15 -0.12 -0.18 -0.55 8.43 7.73 1mwaA1 GLY 109 HA2 -0.13 0.05 0.39 -0.51 4.01 3.81 1mwaA1 GLY 109 HA3 -0.29 0.18 0.67 -0.51 4.01 4.06 1mwaA1 THR 110 H -0.12 0.55 0.29 -0.55 8.28 8.45 1mwaA1 THR 110 HA -0.00 0.42 1.09 -0.75 4.39 5.15 1mwaA1 THR 110 HB 0.07 -0.11 0.16 -0.04 4.32 4.41 1mwaA1 THR 110 HG23 -0.00 0.02 -0.28 -0.04 1.22 0.92 1mwaA1 LYS 111 H -0.01 0.62 0.37 -0.55 8.42 8.85 1mwaA1 LYS 111 HA -0.01 0.12 0.91 -0.75 4.32 4.59 1mwaA1 LYS 111 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1mwaA1 LYS 111 HB3 0.01 -0.04 0.23 -0.04 1.79 1.95 1mwaA1 LYS 111 HG2 0.02 -0.00 -0.29 -0.04 1.46 1.15 1mwaA1 LYS 111 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1mwaA1 LYS 111 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1mwaA1 LYS 111 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1mwaA1 LYS 111 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.87 1mwaA1 LYS 111 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 1mwaA1 VAL 112 H 0.10 0.79 0.50 -0.55 8.24 9.07 1mwaA1 VAL 112 HA 0.01 0.30 1.12 -0.75 4.13 4.81 1mwaA1 VAL 112 HB 0.22 0.05 0.21 -0.04 2.12 2.56 1mwaA1 VAL 112 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.58 1mwaA1 VAL 112 HG23 -0.18 0.00 -0.12 -0.04 0.95 0.60 1mwaA1 ILE 113 H 0.03 0.76 0.40 -0.55 8.25 8.90 1mwaA1 ILE 113 HA 0.09 0.14 0.95 -0.75 4.18 4.61 1mwaA1 ILE 113 HB 0.05 -0.03 0.16 -0.04 1.89 2.04 1mwaA1 ILE 113 HG12 0.07 -0.00 -0.05 -0.04 1.49 1.47 1mwaA1 ILE 113 HG13 0.07 0.05 -0.08 -0.04 1.21 1.21 1mwaA1 ILE 113 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 1mwaA1 ILE 113 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.60 1mwaA1 VAL 114 H 0.14 0.22 0.06 -0.55 8.24 8.11 1mwaA1 VAL 114 HA 0.08 0.45 1.01 -0.75 4.13 4.91 1mwaA1 VAL 114 HB 0.06 0.01 -0.31 -0.04 2.12 1.85 1mwaA1 VAL 114 HG13 0.15 0.05 -0.12 -0.04 0.97 1.01 1mwaA1 VAL 114 HG23 0.11 -0.05 -0.67 -0.04 0.95 0.30 1mwaA1 LEU 115 H 0.08 0.72 0.30 -0.55 8.37 8.91 1mwaA1 LEU 115 HA 0.09 0.13 0.51 -0.75 4.35 4.33 1mwaA1 LEU 115 HB2 0.05 -0.14 0.12 -0.04 1.64 1.63 1mwaA1 LEU 115 HB3 0.04 0.03 -0.04 -0.04 1.64 1.64 1mwaA1 LEU 115 HG 0.06 0.08 -0.05 -0.04 1.64 1.69 1mwaA1 LEU 115 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1mwaA1 LEU 115 HD23 0.06 0.04 -0.05 -0.04 0.89 0.90 1mwaA1 PRO 116 HA 0.08 -0.02 0.49 -0.51 4.44 4.48 1mwaA1 PRO 116 HB2 -0.25 0.02 -0.01 -0.04 2.28 2.00 1mwaA1 PRO 116 HB3 -0.30 -0.01 0.13 -0.04 2.02 1.80 1mwaA1 PRO 116 HG2 -0.19 -0.01 -0.00 -0.04 2.03 1.78 1mwaA1 PRO 116 HG3 -0.42 0.02 0.03 -0.04 2.03 1.61 1mwaA1 PRO 116 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 1mwaA1 PRO 116 HD3 -0.01 0.25 0.28 -0.04 3.65 4.13 1mwaA1 TYR 117 H 0.07 0.13 0.17 -0.55 8.29 8.11 1mwaA1 TYR 117 HA -0.05 0.16 1.08 -0.75 4.56 5.00 1mwaA1 TYR 117 HB2 -0.02 0.05 -0.00 -0.04 3.06 3.04 1mwaA1 TYR 117 HB3 -0.01 0.06 -0.01 -0.04 2.98 2.98 1mwaA1 TYR 117 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.05 1mwaA1 TYR 117 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 1mwaA1 ILE 118 H 0.00 0.13 0.11 -0.55 8.25 7.94 1mwaA1 ILE 118 HA -0.15 0.08 0.66 -0.75 4.18 4.02 1mwaA1 ILE 118 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 1mwaA1 ILE 118 HG12 -0.14 -0.04 -0.05 -0.04 1.49 1.21 1mwaA1 ILE 118 HG13 -0.21 0.13 -0.05 -0.04 1.21 1.04 1mwaA1 ILE 118 HG23 -0.09 0.01 -0.27 -0.04 0.93 0.54 1mwaA1 ILE 118 HD13 -0.21 0.03 -0.34 -0.04 0.88 0.32 1mwaA1 GLN 119 H -0.12 0.17 0.14 -0.55 8.47 8.12 1mwaA1 GLN 119 HA 0.06 0.05 0.36 -0.75 4.36 4.08 1mwaA1 GLN 119 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1mwaA1 GLN 119 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1mwaA1 GLN 119 HG2 -0.14 0.03 0.07 -0.04 2.40 2.31 1mwaA1 GLN 119 HG3 -0.16 -0.02 0.18 -0.04 2.39 2.35 1mwaA1 GLN 119 HE21 -0.07 -0.02 0.05 -0.04 6.97 6.89 1mwaA1 GLN 119 HE22 -0.23 0.01 0.06 -0.04 7.69 7.49 1mwaA1 ASN 120 H -0.03 0.04 -0.20 -0.55 8.53 7.78 1mwaA1 ASN 120 HA 0.01 0.27 0.98 -0.75 4.76 5.26 1mwaA1 ASN 120 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 1mwaA1 ASN 120 HB3 0.01 0.06 0.07 -0.04 2.79 2.88 1mwaA1 ASN 120 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1mwaA1 ASN 120 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1mwaA1 PRO 121 HA -0.01 0.12 0.37 -0.51 4.44 4.41 1mwaA1 PRO 121 HB2 0.06 -0.01 0.05 -0.04 2.28 2.34 1mwaA1 PRO 121 HB3 0.01 -0.07 -0.09 -0.04 2.02 1.83 1mwaA1 PRO 121 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1mwaA1 PRO 121 HG3 0.04 -0.04 0.05 -0.04 2.03 2.04 1mwaA1 PRO 121 HD2 0.02 0.17 0.07 -0.04 3.68 3.91 1mwaA1 PRO 121 HD3 0.01 0.29 -0.09 -0.04 3.65 3.82 1mwaA1 GLU 122 H 0.04 0.60 0.26 -0.55 8.60 8.95 1mwaA1 GLU 122 HA 0.06 0.09 0.61 -0.75 4.29 4.30 1mwaA1 GLU 122 HB2 0.04 -0.03 0.17 -0.04 2.09 2.22 1mwaA1 GLU 122 HB3 0.06 -0.07 0.18 -0.04 1.99 2.11 1mwaA1 GLU 122 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 1mwaA1 GLU 122 HG3 0.02 0.24 -0.25 -0.04 2.34 2.31 1mwaA1 PRO 123 HA 0.24 0.10 0.13 -0.51 4.44 4.41 1mwaA1 PRO 123 HB2 0.27 -0.02 -0.04 -0.04 2.28 2.45 1mwaA1 PRO 123 HB3 0.31 -0.07 0.03 -0.04 2.02 2.24 1mwaA1 PRO 123 HG2 0.11 -0.03 -0.00 -0.04 2.03 2.07 1mwaA1 PRO 123 HG3 0.13 0.04 -0.02 -0.04 2.03 2.14 1mwaA1 PRO 123 HD2 0.08 0.22 -0.27 -0.04 3.68 3.67 1mwaA1 PRO 123 HD3 0.11 0.03 0.02 -0.04 3.65 3.77 1mwaA1 ALA 124 H 0.17 0.59 0.41 -0.55 8.40 9.02 1mwaA1 ALA 124 HA -0.04 0.44 1.02 -0.75 4.34 5.01 1mwaA1 ALA 124 HB3 -0.36 -0.03 0.08 -0.04 1.41 1.05 1mwaA1 VAL 125 H -0.26 0.26 0.16 -0.55 8.24 7.85 1mwaA1 VAL 125 HA -0.13 0.36 0.95 -0.75 4.13 4.55 1mwaA1 VAL 125 HB -0.18 -0.05 0.14 -0.04 2.12 1.99 1mwaA1 VAL 125 HG13 -0.38 -0.02 -0.19 -0.04 0.97 0.35 1mwaA1 VAL 125 HG23 -0.39 0.02 -0.26 -0.04 0.95 0.28 1mwaA1 TYR 126 H -0.11 0.34 0.13 -0.55 8.29 8.10 1mwaA1 TYR 126 HA 0.05 0.14 0.51 -0.75 4.56 4.51 1mwaA1 TYR 126 HB2 0.02 -0.01 0.01 -0.04 3.06 3.04 1mwaA1 TYR 126 HB3 0.02 0.04 0.03 -0.04 2.98 3.03 1mwaA1 TYR 126 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 1mwaA1 TYR 126 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.68 1mwaA1 ALA 127 H 0.17 0.18 0.21 -0.55 8.40 8.41 1mwaA1 ALA 127 HA 0.08 0.18 0.92 -0.75 4.34 4.77 1mwaA1 ALA 127 HB3 0.07 -0.02 0.12 -0.04 1.41 1.54 1mwaA1 LEU 128 H 0.07 0.63 0.35 -0.55 8.37 8.88 1mwaA1 LEU 128 HA 0.04 0.12 0.92 -0.75 4.35 4.67 1mwaA1 LEU 128 HB2 0.05 0.06 -0.01 -0.04 1.64 1.71 1mwaA1 LEU 128 HB3 0.02 0.02 -0.02 -0.04 1.64 1.63 1mwaA1 LEU 128 HG 0.02 0.03 -0.10 -0.04 1.64 1.56 1mwaA1 LEU 128 HD13 0.11 -0.07 -0.59 -0.04 0.93 0.34 1mwaA1 LEU 128 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1mwaA1 LYS 129 H 0.02 0.18 0.17 -0.55 8.42 8.23 1mwaA1 LYS 129 HA 0.02 0.41 0.97 -0.75 4.32 4.97 1mwaA1 LYS 129 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1mwaA1 LYS 129 HB3 0.02 -0.04 -0.16 -0.04 1.79 1.58 1mwaA1 LYS 129 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1mwaA1 LYS 129 HG3 0.01 -0.02 -0.49 -0.04 1.46 0.92 1mwaA1 LYS 129 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1mwaA1 LYS 129 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.53 1mwaA1 LYS 129 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1mwaA1 LYS 129 HE3 0.00 0.09 -0.40 -0.04 2.99 2.63 1mwaA1 ASP 132 H -0.00 0.30 0.19 -0.55 8.40 8.34 1mwaA1 ASP 132 HA -0.02 0.14 0.71 -0.75 4.63 4.71 1mwaA1 ASP 132 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 1mwaA1 ASP 132 HB3 -0.02 0.11 0.28 -0.04 2.70 3.02 1mwaA1 PRO 133 HA -0.00 0.09 0.30 -0.51 4.44 4.31 1mwaA1 PRO 133 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1mwaA1 PRO 133 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1mwaA1 PRO 133 HG2 -0.01 0.00 0.03 -0.04 2.03 2.00 1mwaA1 PRO 133 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1mwaA1 PRO 133 HD2 -0.02 0.05 0.28 -0.04 3.68 3.96 1mwaA1 PRO 133 HD3 -0.01 0.30 0.23 -0.04 3.65 4.14 1mwaA1 ARG 134 H -0.01 -0.00 -0.47 -0.55 8.46 7.42 1mwaA1 ARG 134 HA -0.01 0.17 0.70 -0.75 4.34 4.45 1mwaA1 ARG 134 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.82 1mwaA1 ARG 134 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 1mwaA1 ARG 134 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.58 1mwaA1 ARG 134 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1mwaA1 ARG 134 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1mwaA1 ARG 134 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1mwaA1 SER 135 H -0.01 0.15 -0.17 -0.55 8.46 7.88 1mwaA1 SER 135 HA -0.01 0.16 0.93 -0.75 4.49 4.81 1mwaA1 SER 135 HB2 -0.02 -0.05 -0.02 -0.04 3.95 3.82 1mwaA1 SER 135 HB3 -0.02 -0.04 0.12 -0.04 3.93 3.96 1mwaA1 GLN 136 H 0.00 0.15 0.05 -0.55 8.47 8.12 1mwaA1 GLN 136 HA 0.00 0.05 0.45 -0.75 4.36 4.11 1mwaA1 GLN 136 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1mwaA1 GLN 136 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1mwaA1 GLN 136 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 1mwaA1 GLN 136 HG3 0.01 0.01 -0.08 -0.04 2.39 2.28 1mwaA1 GLN 136 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1mwaA1 GLN 136 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1mwaA1 ASP 137 H 0.01 0.10 0.16 -0.55 8.40 8.12 1mwaA1 ASP 137 HA 0.02 -0.01 0.30 -0.75 4.63 4.18 1mwaA1 ASP 137 HB2 0.01 -0.09 -0.15 -0.04 2.71 2.45 1mwaA1 ASP 137 HB3 0.02 0.24 0.13 -0.04 2.70 3.04 1mwaA1 SER 138 H 0.02 0.13 -0.08 -0.55 8.46 7.98 1mwaA1 SER 138 HA 0.03 0.15 0.78 -0.75 4.49 4.69 1mwaA1 SER 138 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 1mwaA1 SER 138 HB3 -0.01 0.01 -0.06 -0.04 3.93 3.84 1mwaA1 THR 139 H 0.08 0.21 0.13 -0.55 8.28 8.15 1mwaA1 THR 139 HA 0.09 0.06 0.41 -0.75 4.39 4.19 1mwaA1 THR 139 HB 0.11 0.08 0.09 -0.04 4.32 4.56 1mwaA1 THR 139 HG23 0.23 0.04 0.09 -0.04 1.22 1.54 1mwaA1 LEU 140 H 0.14 0.03 0.12 -0.55 8.37 8.12 1mwaA1 LEU 140 HA 0.31 0.32 0.63 -0.75 4.35 4.86 1mwaA1 LEU 140 HB2 0.07 0.24 0.51 -0.04 1.64 2.42 1mwaA1 LEU 140 HB3 0.07 0.06 -0.07 -0.04 1.64 1.65 1mwaA1 LEU 140 HG 0.21 0.04 -0.05 -0.04 1.64 1.80 1mwaA1 LEU 140 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1mwaA1 LEU 140 HD23 0.08 -0.04 -0.31 -0.04 0.89 0.58 1mwaA1 CYS 141 H 0.23 0.67 0.39 -0.55 8.50 9.24 1mwaA1 CYS 141 HA 0.07 0.25 1.11 -0.75 4.58 5.26 1mwaA1 CYS 141 HB2 0.05 -0.03 0.07 -0.04 2.97 3.01 1mwaA1 CYS 141 HB3 -0.11 0.07 -0.06 -0.04 2.97 2.82 1mwaA1 LEU 142 H 0.05 0.73 0.23 -0.55 8.37 8.84 1mwaA1 LEU 142 HA 0.09 0.22 1.01 -0.75 4.35 4.92 1mwaA1 LEU 142 HB2 0.11 0.00 -0.07 -0.04 1.64 1.64 1mwaA1 LEU 142 HB3 0.17 -0.04 0.12 -0.04 1.64 1.85 1mwaA1 LEU 142 HG 0.18 -0.01 -0.42 -0.04 1.64 1.35 1mwaA1 LEU 142 HD13 0.11 0.02 -0.12 -0.04 0.93 0.89 1mwaA1 LEU 142 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1mwaA1 PHE 143 H 0.06 0.80 0.36 -0.55 8.34 9.01 1mwaA1 PHE 143 HA -0.20 0.28 0.94 -0.75 4.62 4.88 1mwaA1 PHE 143 HB2 -0.94 -0.01 0.06 -0.04 3.15 2.22 1mwaA1 PHE 143 HB3 -0.08 -0.07 0.27 -0.04 3.06 3.14 1mwaA1 PHE 143 HD2 -0.03 0.20 0.02 -0.04 7.28 7.43 1mwaA1 PHE 143 HE2 -0.23 -0.03 -0.12 -0.04 7.38 6.95 1mwaA1 PHE 143 HZ -0.22 -0.01 -0.05 -0.04 7.32 7.00 1mwaA1 THR 144 H 0.26 0.69 0.39 -0.55 8.28 9.06 1mwaA1 THR 144 HA 0.12 0.27 0.88 -0.75 4.39 4.91 1mwaA1 THR 144 HB 0.13 -0.00 -0.25 -0.04 4.32 4.15 1mwaA1 THR 144 HG23 0.23 0.00 -0.14 -0.04 1.22 1.28 1mwaA1 ASP 145 H -0.14 0.39 0.19 -0.55 8.40 8.29 1mwaA1 ASP 145 HA -0.13 0.04 0.37 -0.75 4.63 4.15 1mwaA1 ASP 145 HB2 0.07 0.33 -0.06 -0.04 2.71 3.01 1mwaA1 ASP 145 HB3 0.01 -0.12 0.19 -0.04 2.70 2.74 1mwaA1 PHE 146 H -0.26 0.08 -0.33 -0.55 8.34 7.28 1mwaA1 PHE 146 HA -0.04 0.13 0.65 -0.75 4.62 4.61 1mwaA1 PHE 146 HB2 -0.08 -0.06 0.09 -0.04 3.15 3.06 1mwaA1 PHE 146 HB3 -0.25 0.03 -0.05 -0.04 3.06 2.74 1mwaA1 PHE 146 HD2 -0.49 0.10 -0.30 -0.04 7.28 6.56 1mwaA1 PHE 146 HE2 -0.27 0.12 -0.26 -0.04 7.38 6.93 1mwaA1 PHE 146 HZ -0.14 0.00 -0.21 -0.04 7.32 6.94 1mwaA1 ASP 147 H 0.22 0.12 0.14 -0.55 8.40 8.33 1mwaA1 ASP 147 HA -0.01 0.10 0.54 -0.75 4.63 4.51 1mwaA1 ASP 147 HB2 0.09 0.10 0.17 -0.04 2.71 3.03 1mwaA1 ASP 147 HB3 0.12 -0.12 0.11 -0.04 2.70 2.77 1mwaA1 SER 148 H -0.01 0.12 0.22 -0.55 8.46 8.25 1mwaA1 SER 148 HA -0.04 0.13 0.48 -0.75 4.49 4.31 1mwaA1 SER 148 HB2 0.01 -0.05 0.08 -0.04 3.95 3.96 1mwaA1 SER 148 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 1mwaA1 GLN 149 H 0.05 -0.11 -0.14 -0.55 8.47 7.72 1mwaA1 GLN 149 HA 0.05 0.16 0.58 -0.75 4.36 4.39 1mwaA1 GLN 149 HB2 0.05 -0.07 0.06 -0.04 2.15 2.14 1mwaA1 GLN 149 HB3 0.04 0.04 -0.01 -0.04 2.02 2.04 1mwaA1 GLN 149 HG2 0.04 -0.12 -0.00 -0.04 2.40 2.27 1mwaA1 GLN 149 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 1mwaA1 GLN 149 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1mwaA1 GLN 149 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1mwaA1 ILE 150 H 0.11 -0.15 -0.21 -0.55 8.25 7.45 1mwaA1 ILE 150 HA 0.08 0.04 0.29 -0.75 4.18 3.83 1mwaA1 ILE 150 HB 0.14 -0.15 0.08 -0.04 1.89 1.92 1mwaA1 ILE 150 HG12 0.12 0.02 0.00 -0.04 1.49 1.60 1mwaA1 ILE 150 HG13 0.09 -0.01 0.08 -0.04 1.21 1.32 1mwaA1 ILE 150 HG23 0.24 0.09 -0.24 -0.04 0.93 0.98 1mwaA1 ILE 150 HD13 0.06 0.00 0.01 -0.04 0.88 0.91 1mwaA1 ASN 151 H 0.07 0.12 0.10 -0.55 8.53 8.27 1mwaA1 ASN 151 HA 0.08 0.22 1.02 -0.75 4.76 5.33 1mwaA1 ASN 151 HB2 0.03 -0.06 0.09 -0.04 2.88 2.90 1mwaA1 ASN 151 HB3 0.02 0.04 -0.11 -0.04 2.79 2.70 1mwaA1 ASN 151 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1mwaA1 ASN 151 HD22 0.03 -0.07 -0.03 -0.04 7.74 7.63 1mwaA1 VAL 152 H 0.08 0.15 0.08 -0.55 8.24 7.99 1mwaA1 VAL 152 HA 0.07 0.13 0.54 -0.75 4.13 4.11 1mwaA1 VAL 152 HB 0.09 -0.07 0.13 -0.04 2.12 2.23 1mwaA1 VAL 152 HG13 0.18 0.08 -0.10 -0.04 0.97 1.09 1mwaA1 VAL 152 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 1mwaA1 PRO 153 HA -0.08 0.00 0.36 -0.51 4.44 4.21 1mwaA1 PRO 153 HB2 -0.22 0.10 0.04 -0.04 2.28 2.17 1mwaA1 PRO 153 HB3 -0.14 -0.01 0.12 -0.04 2.02 1.95 1mwaA1 PRO 153 HG2 -0.47 0.02 0.02 -0.04 2.03 1.56 1mwaA1 PRO 153 HG3 -0.29 -0.02 0.08 -0.04 2.03 1.76 1mwaA1 PRO 153 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 1mwaA1 PRO 153 HD3 -0.07 0.25 0.28 -0.04 3.65 4.07 1mwaA1 LYS 154 H -0.12 0.09 0.13 -0.55 8.42 7.97 1mwaA1 LYS 154 HA -0.14 0.22 0.81 -0.75 4.32 4.46 1mwaA1 LYS 154 HB2 -0.12 -0.08 0.17 -0.04 1.87 1.80 1mwaA1 LYS 154 HB3 -0.07 0.07 -0.02 -0.04 1.79 1.73 1mwaA1 LYS 154 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.30 1mwaA1 LYS 154 HG3 -0.09 0.08 -0.12 -0.04 1.46 1.29 1mwaA1 LYS 154 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.56 1mwaA1 LYS 154 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 1mwaA1 LYS 154 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1mwaA1 LYS 154 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1mwaA1 THR 155 H -0.21 0.13 0.14 -0.55 8.28 7.80 1mwaA1 THR 155 HA -0.20 0.12 0.62 -0.75 4.39 4.17 1mwaA1 THR 155 HB -0.30 -0.04 -0.11 -0.04 4.32 3.83 1mwaA1 THR 155 HG23 -0.46 0.02 0.14 -0.04 1.22 0.88 1mwaA1 MET 156 H -0.15 0.13 0.13 -0.55 8.47 8.04 1mwaA1 MET 156 HA -0.11 0.22 0.88 -0.75 4.52 4.76 1mwaA1 MET 156 HB2 -0.09 -0.01 0.18 -0.04 2.15 2.20 1mwaA1 MET 156 HB3 -0.11 0.05 -0.02 -0.04 2.03 1.91 1mwaA1 MET 156 HG2 -0.10 -0.02 -0.00 -0.04 2.63 2.47 1mwaA1 MET 156 HG3 -0.10 0.02 0.03 -0.04 2.56 2.46 1mwaA1 MET 156 HE3 -0.15 0.04 0.05 -0.04 2.10 2.00 1mwaA1 GLU 157 H -0.15 0.27 -0.04 -0.55 8.60 8.13 1mwaA1 GLU 157 HA -0.08 0.08 0.38 -0.75 4.29 3.91 1mwaA1 GLU 157 HB2 -0.06 -0.08 0.24 -0.04 2.09 2.14 1mwaA1 GLU 157 HB3 -0.08 0.17 -0.15 -0.04 1.99 1.88 1mwaA1 GLU 157 HG2 -0.08 0.44 -0.07 -0.04 2.34 2.59 1mwaA1 GLU 157 HG3 -0.08 -0.03 -0.00 -0.04 2.34 2.19 1mwaA1 SER 158 H -0.05 0.11 0.17 -0.55 8.46 8.14 1mwaA1 SER 158 HA -0.06 0.21 0.70 -0.75 4.49 4.59 1mwaA1 SER 158 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 1mwaA1 SER 158 HB3 0.00 -0.03 0.15 -0.04 3.93 4.02 1mwaA1 GLY 159 H 0.02 0.17 0.12 -0.55 8.43 8.20 1mwaA1 GLY 159 HA2 0.06 0.02 0.41 -0.51 4.01 4.00 1mwaA1 GLY 159 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1mwaA1 THR 160 H -0.08 0.33 -0.72 -0.55 8.28 7.26 1mwaA1 THR 160 HA -0.11 0.14 0.94 -0.75 4.39 4.61 1mwaA1 THR 160 HB -0.16 -0.03 -0.02 -0.04 4.32 4.08 1mwaA1 THR 160 HG23 -0.16 0.03 -0.02 -0.04 1.22 1.03 1mwaA1 PHE 161 H -0.35 0.51 0.34 -0.55 8.34 8.28 1mwaA1 PHE 161 HA -0.33 0.07 0.72 -0.75 4.62 4.33 1mwaA1 PHE 161 HB2 -0.72 -0.03 -0.30 -0.04 3.15 2.06 1mwaA1 PHE 161 HB3 -1.75 -0.02 -0.08 -0.04 3.06 1.18 1mwaA1 PHE 161 HD2 -0.19 0.03 -0.10 -0.04 7.28 6.98 1mwaA1 PHE 161 HE2 0.00 -0.01 0.03 -0.04 7.38 7.36 1mwaA1 PHE 161 HZ 0.02 -0.02 0.03 -0.04 7.32 7.30 1mwaA1 ILE 162 H -0.16 0.26 0.25 -0.55 8.25 8.06 1mwaA1 ILE 162 HA 0.01 0.30 1.00 -0.75 4.18 4.74 1mwaA1 ILE 162 HB -0.10 -0.05 0.01 -0.04 1.89 1.71 1mwaA1 ILE 162 HG12 -0.17 0.04 -0.20 -0.04 1.49 1.11 1mwaA1 ILE 162 HG13 -0.21 -0.25 -0.57 -0.04 1.21 0.13 1mwaA1 ILE 162 HG23 0.05 0.07 -0.07 -0.04 0.93 0.94 1mwaA1 ILE 162 HD13 -0.31 -0.04 -0.43 -0.04 0.88 0.06 1mwaA1 THR 163 H 0.21 0.41 0.33 -0.55 8.28 8.68 1mwaA1 THR 163 HA 0.21 0.09 0.89 -0.75 4.39 4.83 1mwaA1 THR 163 HB 0.19 0.12 0.13 -0.04 4.32 4.72 1mwaA1 THR 163 HG23 0.29 0.01 -0.02 -0.04 1.22 1.46 1mwaA1 ASP 164 H 0.14 0.05 0.20 -0.55 8.40 8.25 1mwaA1 ASP 164 HA 0.11 0.08 0.50 -0.75 4.63 4.56 1mwaA1 ASP 164 HB2 0.11 0.01 0.13 -0.04 2.71 2.92 1mwaA1 ASP 164 HB3 0.10 -0.00 0.16 -0.04 2.70 2.92 1mwaA1 ALA 165 H 0.14 0.03 0.19 -0.55 8.40 8.21 1mwaA1 ALA 165 HA 0.23 0.20 0.45 -0.75 4.34 4.46 1mwaA1 ALA 165 HB3 0.16 -0.02 0.10 -0.04 1.41 1.61 1mwaA1 THR 166 H 0.10 0.21 0.43 -0.55 8.28 8.47 1mwaA1 THR 166 HA 0.13 0.08 0.57 -0.75 4.39 4.42 1mwaA1 THR 166 HB 0.13 -0.03 0.12 -0.04 4.32 4.50 1mwaA1 THR 166 HG23 0.13 0.08 -0.17 -0.04 1.22 1.22 1mwaA1 VAL 167 H 0.20 0.19 0.17 -0.55 8.24 8.25 1mwaA1 VAL 167 HA -0.17 0.20 0.89 -0.75 4.13 4.30 1mwaA1 VAL 167 HB 0.18 0.01 0.05 -0.04 2.12 2.32 1mwaA1 VAL 167 HG13 -1.17 -0.01 -0.07 -0.04 0.97 -0.33 1mwaA1 VAL 167 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1mwaA1 LEU 168 H -0.24 0.32 0.32 -0.55 8.37 8.22 1mwaA1 LEU 168 HA 0.04 0.14 0.84 -0.75 4.35 4.61 1mwaA1 LEU 168 HB2 0.00 0.04 -0.10 -0.04 1.64 1.54 1mwaA1 LEU 168 HB3 -0.07 0.10 0.09 -0.04 1.64 1.72 1mwaA1 LEU 168 HG 0.01 -0.05 -0.01 -0.04 1.64 1.54 1mwaA1 LEU 168 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1mwaA1 LEU 168 HD23 -0.05 -0.00 -0.30 -0.04 0.89 0.49 1mwaA1 ASP 169 H 0.03 0.24 0.11 -0.55 8.40 8.22 1mwaA1 ASP 169 HA -0.14 0.25 0.76 -0.75 4.63 4.74 1mwaA1 ASP 169 HB2 -0.33 -0.03 -0.18 -0.04 2.71 2.13 1mwaA1 ASP 169 HB3 0.15 -0.00 0.01 -0.04 2.70 2.82 1mwaA1 MET 170 H -0.06 0.32 0.08 -0.55 8.47 8.26 1mwaA1 MET 170 HA -0.01 0.12 0.74 -0.75 4.52 4.62 1mwaA1 MET 170 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1mwaA1 MET 170 HB3 -0.03 -0.02 0.04 -0.04 2.03 1.98 1mwaA1 MET 170 HG2 -0.03 -0.01 -0.06 -0.04 2.63 2.50 1mwaA1 MET 170 HG3 -0.05 0.09 -0.02 -0.04 2.56 2.53 1mwaA1 MET 170 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 1mwaA1 LYS 171 H -0.00 0.16 0.11 -0.55 8.42 8.13 1mwaA1 LYS 171 HA -0.00 0.12 0.38 -0.75 4.32 4.06 1mwaA1 LYS 171 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.95 1mwaA1 LYS 171 HB3 -0.00 0.00 0.22 -0.04 1.79 1.97 1mwaA1 LYS 171 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 1mwaA1 LYS 171 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1mwaA1 LYS 171 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1mwaA1 LYS 171 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 1mwaA1 LYS 171 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1mwaA1 LYS 171 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1mwaA1 ALA 172 H -0.02 0.25 -1.02 -0.55 8.40 7.05 1mwaA1 ALA 172 HA -0.02 0.12 0.80 -0.75 4.34 4.49 1mwaA1 ALA 172 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1mwaA1 MET 173 H -0.02 0.14 -0.14 -0.55 8.47 7.90 1mwaA1 MET 173 HA -0.03 -0.01 0.27 -0.75 4.52 4.00 1mwaA1 MET 173 HB2 -0.03 -0.04 -0.20 -0.04 2.15 1.85 1mwaA1 MET 173 HB3 -0.04 0.26 0.13 -0.04 2.03 2.35 1mwaA1 MET 173 HG2 -0.03 0.04 0.07 -0.04 2.63 2.67 1mwaA1 MET 173 HG3 -0.04 -0.24 0.20 -0.04 2.56 2.44 1mwaA1 MET 173 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05 1mwaA1 ASP 174 H -0.05 0.08 0.17 -0.55 8.40 8.05 1mwaA1 ASP 174 HA -0.09 -0.03 0.49 -0.75 4.63 4.25 1mwaA1 ASP 174 HB2 -0.09 -0.01 0.19 -0.04 2.71 2.75 1mwaA1 ASP 174 HB3 -0.09 0.03 0.23 -0.04 2.70 2.83 1mwaA1 SER 175 H -0.10 0.05 0.24 -0.55 8.46 8.10 1mwaA1 SER 175 HA -0.09 0.20 0.68 -0.75 4.49 4.52 1mwaA1 SER 175 HB2 -0.06 0.04 0.16 -0.04 3.95 4.04 1mwaA1 SER 175 HB3 -0.07 -0.08 0.22 -0.04 3.93 3.96 1mwaA1 LYS 176 H -0.18 0.00 0.15 -0.55 8.42 7.83 1mwaA1 LYS 176 HA -0.30 0.51 0.91 -0.75 4.32 4.68 1mwaA1 LYS 176 HB2 -0.30 -0.04 0.07 -0.04 1.87 1.56 1mwaA1 LYS 176 HB3 -0.49 -0.00 0.06 -0.04 1.79 1.32 1mwaA1 LYS 176 HG2 -0.49 0.08 0.01 -0.04 1.46 1.01 1mwaA1 LYS 176 HG3 -0.24 -0.10 0.09 -0.04 1.46 1.17 1mwaA1 LYS 176 HD2 -0.36 -0.04 0.03 -0.04 1.69 1.28 1mwaA1 LYS 176 HD3 -1.05 0.04 -0.01 -0.04 1.68 0.62 1mwaA1 LYS 176 HE2 0.11 -0.10 0.04 -0.04 2.99 2.99 1mwaA1 LYS 176 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 1mwaA1 SER 177 H -0.31 0.26 0.32 -0.55 8.46 8.18 1mwaA1 SER 177 HA -0.27 0.01 0.51 -0.75 4.49 3.99 1mwaA1 SER 177 HB2 -0.16 -0.10 0.15 -0.04 3.95 3.80 1mwaA1 SER 177 HB3 -0.14 0.16 -0.39 -0.04 3.93 3.51 1mwaA1 ASN 178 H -0.51 0.14 0.15 -0.55 8.53 7.76 1mwaA1 ASN 178 HA -0.29 0.30 0.70 -0.75 4.76 4.72 1mwaA1 ASN 178 HB2 -2.33 -0.06 -0.07 -0.04 2.88 0.38 1mwaA1 ASN 178 HB3 -0.58 0.02 0.09 -0.04 2.79 2.27 1mwaA1 ASN 178 HD21 -0.22 -0.01 -0.04 -0.04 7.03 6.72 1mwaA1 ASN 178 HD22 -0.21 0.03 -0.05 -0.04 7.74 7.47 1mwaA1 GLY 179 H 0.01 0.20 0.40 -0.55 8.43 8.50 1mwaA1 GLY 179 HA2 0.23 0.38 0.87 -0.51 4.01 4.97 1mwaA1 GLY 179 HA3 0.09 -0.01 0.34 -0.51 4.01 3.92 1mwaA1 ALA 180 H 0.25 0.62 0.36 -0.55 8.40 9.09 1mwaA1 ALA 180 HA 0.25 0.23 0.72 -0.75 4.34 4.78 1mwaA1 ALA 180 HB3 0.40 0.01 0.01 -0.04 1.41 1.78 1mwaA1 ILE 181 H 0.27 0.17 0.23 -0.55 8.25 8.37 1mwaA1 ILE 181 HA 0.23 0.39 1.17 -0.75 4.18 5.23 1mwaA1 ILE 181 HB 0.35 -0.05 0.07 -0.04 1.89 2.22 1mwaA1 ILE 181 HG12 0.16 0.05 -0.11 -0.04 1.49 1.55 1mwaA1 ILE 181 HG13 0.19 -0.07 -0.26 -0.04 1.21 1.02 1mwaA1 ILE 181 HG23 0.36 0.02 -0.11 -0.04 0.93 1.16 1mwaA1 ILE 181 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 1mwaA1 ALA 182 H 0.32 0.51 0.40 -0.55 8.40 9.08 1mwaA1 ALA 182 HA 0.09 0.33 0.99 -0.75 4.34 5.00 1mwaA1 ALA 182 HB3 0.39 -0.01 0.01 -0.04 1.41 1.75 1mwaA1 TRP 183 H -0.19 0.68 0.40 -0.55 7.97 8.31 1mwaA1 TRP 183 HA 0.10 0.00 0.45 -0.75 4.62 4.42 1mwaA1 TRP 183 HB2 0.07 0.07 -0.06 -0.04 3.23 3.27 1mwaA1 TRP 183 HB3 0.08 0.09 -0.20 -0.04 3.23 3.16 1mwaA1 TRP 183 HD1 0.07 0.01 -0.24 -0.04 7.22 7.02 1mwaA1 TRP 183 HE1 0.04 -0.01 -0.12 -0.04 10.20 10.07 1mwaA1 TRP 183 HE3 0.10 -0.05 -0.44 -0.04 7.59 7.15 1mwaA1 TRP 183 HZ2 -0.29 -0.01 -0.10 -0.04 7.44 7.00 1mwaA1 TRP 183 HZ3 0.05 -0.00 -0.22 -0.04 7.13 6.92 1mwaA1 TRP 183 HH2 -0.22 -0.00 -0.12 -0.04 7.19 6.81 1mwaA1 SER 184 H 0.28 0.35 0.16 -0.55 8.46 8.71 1mwaA1 SER 184 HA 0.04 0.17 0.80 -0.75 4.49 4.74 1mwaA1 SER 184 HB2 0.06 -0.08 0.07 -0.04 3.95 3.96 1mwaA1 SER 184 HB3 0.06 0.01 -0.16 -0.04 3.93 3.80 1mwaA1 ASN 185 H 0.11 0.28 0.12 -0.55 8.53 8.50 1mwaA1 ASN 185 HA 0.14 0.12 0.49 -0.75 4.76 4.76 1mwaA1 ASN 185 HB2 0.09 -0.00 0.10 -0.04 2.88 3.03 1mwaA1 ASN 185 HB3 0.13 0.04 0.14 -0.04 2.79 3.05 1mwaA1 ASN 185 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.94 1mwaA1 ASN 185 HD22 0.07 0.01 -0.10 -0.04 7.74 7.67 1mwaA1 GLN 186 H 0.13 -0.08 -0.29 -0.55 8.47 7.69 1mwaA1 GLN 186 HA 0.15 -0.10 0.32 -0.75 4.36 3.97 1mwaA1 GLN 186 HB2 0.30 0.16 0.01 -0.04 2.15 2.59 1mwaA1 GLN 186 HB3 0.58 -0.07 -0.05 -0.04 2.02 2.44 1mwaA1 GLN 186 HG2 0.18 -0.03 0.02 -0.04 2.40 2.52 1mwaA1 GLN 186 HG3 0.10 -0.10 0.02 -0.04 2.39 2.37 1mwaA1 GLN 186 HE21 -0.16 0.00 -0.05 -0.04 6.97 6.72 1mwaA1 GLN 186 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 1mwaA1 THR 187 H 0.07 0.01 0.16 -0.55 8.28 7.98 1mwaA1 THR 187 HA 0.02 0.10 0.44 -0.75 4.39 4.20 1mwaA1 THR 187 HB -0.03 0.01 0.06 -0.04 4.32 4.32 1mwaA1 THR 187 HG23 0.02 -0.00 0.10 -0.04 1.22 1.30 1mwaA1 SER 188 H -0.25 -0.06 -0.20 -0.55 8.46 7.41 1mwaA1 SER 188 HA -0.10 0.29 0.79 -0.75 4.49 4.71 1mwaA1 SER 188 HB2 -0.62 -0.02 0.02 -0.04 3.95 3.29 1mwaA1 SER 188 HB3 -0.35 -0.31 0.15 -0.04 3.93 3.39 1mwaA1 PHE 189 H -0.27 0.03 0.01 -0.55 8.34 7.57 1mwaA1 PHE 189 HA 0.01 -0.10 0.36 -0.75 4.62 4.14 1mwaA1 PHE 189 HB2 0.02 0.29 0.45 -0.04 3.15 3.87 1mwaA1 PHE 189 HB3 0.01 0.01 -0.00 -0.04 3.06 3.04 1mwaA1 PHE 189 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 1mwaA1 PHE 189 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1mwaA1 PHE 189 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 1mwaA1 THR 190 H 0.12 -0.01 0.05 -0.55 8.28 7.89 1mwaA1 THR 190 HA 0.10 0.29 0.59 -0.75 4.39 4.61 1mwaA1 THR 190 HB 0.04 0.04 0.06 -0.04 4.32 4.43 1mwaA1 THR 190 HG23 0.05 -0.05 0.03 -0.04 1.22 1.21 1mwaA1 CYS 191 H 0.06 0.16 0.11 -0.55 8.50 8.28 1mwaA1 CYS 191 HA 0.14 0.15 0.42 -0.75 4.58 4.54 1mwaA1 CYS 191 HB2 0.01 0.03 0.07 -0.04 2.97 3.03 1mwaA1 CYS 191 HB3 -0.04 0.09 -0.06 -0.04 2.97 2.92 1mwaA1 GLN 192 H 0.03 0.08 -0.02 -0.55 8.47 8.02 1mwaA1 GLN 192 HA -0.00 0.19 0.25 -0.75 4.36 4.04 1mwaA1 GLN 192 HB2 -0.00 0.09 -0.06 -0.04 2.15 2.14 1mwaA1 GLN 192 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1mwaA1 GLN 192 HG2 0.04 -0.19 0.02 -0.04 2.40 2.23 1mwaA1 GLN 192 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 1mwaA1 GLN 192 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1mwaA1 GLN 192 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.63 1mwaA1 ASP 193 H 0.06 -0.04 -0.40 -0.55 8.40 7.47 1mwaA1 ASP 193 HA 0.01 0.08 0.24 -0.75 4.63 4.21 1mwaA1 ASP 193 HB2 0.11 0.14 -0.16 -0.04 2.71 2.75 1mwaA1 ASP 193 HB3 0.07 0.03 0.01 -0.04 2.70 2.77 1mwaA1 ILE 194 H 0.08 0.17 -0.59 -0.55 8.25 7.36 1mwaA1 ILE 194 HA -0.09 0.12 0.69 -0.75 4.18 4.14 1mwaA1 ILE 194 HB 0.05 0.01 -0.07 -0.04 1.89 1.83 1mwaA1 ILE 194 HG12 0.03 -0.04 -0.14 -0.04 1.49 1.30 1mwaA1 ILE 194 HG13 -0.37 0.04 -0.29 -0.04 1.21 0.56 1mwaA1 ILE 194 HG23 0.39 -0.02 0.03 -0.04 0.93 1.29 1mwaA1 ILE 194 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.62 1mwaA1 PHE 195 H 0.18 0.73 -0.04 -0.55 8.34 8.66 1mwaA1 PHE 195 HA -0.19 0.17 0.76 -0.75 4.62 4.60 1mwaA1 PHE 195 HB2 -0.23 0.03 0.00 -0.04 3.15 2.91 1mwaA1 PHE 195 HB3 -0.51 -0.02 0.04 -0.04 3.06 2.54 1mwaA1 PHE 195 HD2 -0.43 -0.01 -0.11 -0.04 7.28 6.68 1mwaA1 PHE 195 HE2 0.11 -0.04 -0.11 -0.04 7.38 7.30 1mwaA1 PHE 195 HZ 0.08 -0.03 -0.31 -0.04 7.32 7.02 1mwaA1 LYS 196 H -0.09 0.22 -0.60 -0.55 8.42 7.39 1mwaA1 LYS 196 HA -0.04 0.09 0.27 -0.75 4.32 3.89 1mwaA1 LYS 196 HB2 -0.05 -0.06 -0.03 -0.04 1.87 1.69 1mwaA1 LYS 196 HB3 -0.05 0.04 0.01 -0.04 1.79 1.75 1mwaA1 LYS 196 HG2 -0.12 0.10 -0.10 -0.04 1.46 1.31 1mwaA1 LYS 196 HG3 -0.09 -0.03 -0.10 -0.04 1.46 1.19 1mwaA1 LYS 196 HD2 -0.08 0.04 -0.01 -0.04 1.69 1.60 1mwaA1 LYS 196 HD3 -0.10 -0.00 -0.02 -0.04 1.68 1.52 1mwaA1 LYS 196 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1mwaA1 LYS 196 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1mwaA1 GLU 197 H -0.11 0.08 -0.63 -0.55 8.60 7.39 1mwaA1 GLU 197 HA -0.05 0.16 0.96 -0.75 4.29 4.60 1mwaA1 GLU 197 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 1mwaA1 GLU 197 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.97 1mwaA1 GLU 197 HG2 -0.07 -0.03 -0.10 -0.04 2.34 2.10 1mwaA1 GLU 197 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.21 1mwaA1 THR 198 H -0.05 0.19 -0.11 -0.55 8.28 7.76 1mwaA1 THR 198 HA 0.00 0.08 0.60 -0.75 4.39 4.32 1mwaA1 THR 198 HB -0.18 -0.06 -0.01 -0.04 4.32 4.03 1mwaA1 THR 198 HG23 -0.63 0.04 -0.34 -0.04 1.22 0.25 1mwaA1 ASN 203 H -0.02 0.22 -0.06 -0.55 8.53 8.12 1mwaA1 ASN 203 HA 0.01 0.05 0.49 -0.75 4.76 4.55 1mwaA1 ASN 203 HB2 0.10 -0.00 -0.07 -0.04 2.88 2.86 1mwaA1 ASN 203 HB3 0.06 -0.32 0.26 -0.04 2.79 2.75 1mwaA1 ASN 203 HD21 0.04 -0.09 0.08 -0.04 7.03 7.01 1mwaA1 ASN 203 HD22 0.04 0.85 0.44 -0.04 7.74 9.03 1mwaA1 ALA 204 H 0.05 0.15 0.14 -0.55 8.40 8.20 1mwaA1 ALA 204 HA -0.04 -0.04 0.37 -0.75 4.34 3.88 1mwaA1 ALA 204 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 1mwaA1 THR 205 H -0.10 0.11 0.08 -0.55 8.28 7.82 1mwaA1 THR 205 HA -0.07 0.10 0.89 -0.75 4.39 4.55 1mwaA1 THR 205 HB -0.06 -0.05 0.17 -0.04 4.32 4.34 1mwaA1 THR 205 HG23 -0.04 0.00 0.08 -0.04 1.22 1.22 1mwaA1 TYR 206 H 0.25 0.08 -0.15 -0.55 8.29 7.92 1mwaA1 TYR 206 HA 0.02 0.05 0.36 -0.75 4.56 4.24 1mwaA1 TYR 206 HB2 0.11 -0.05 0.03 -0.04 3.06 3.10 1mwaA1 TYR 206 HB3 0.12 0.13 -0.06 -0.04 2.98 3.14 1mwaA1 TYR 206 HD2 0.01 0.01 -0.01 -0.04 7.15 7.11 1mwaA1 TYR 206 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1mwaA1 PRO 207 HA 0.07 0.08 0.76 -0.51 4.44 4.84 1mwaA1 PRO 207 HB2 0.04 -0.07 0.11 -0.04 2.28 2.31 1mwaA1 PRO 207 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1mwaA1 PRO 207 HG2 0.06 0.08 0.18 -0.04 2.03 2.31 1mwaA1 PRO 207 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1mwaA1 PRO 207 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1mwaA1 PRO 207 HD3 -0.06 0.14 0.19 -0.04 3.65 3.88 1mwaA1 SER 208 H 0.07 0.14 0.17 -0.55 8.46 8.30 1mwaA1 SER 208 HA 0.09 0.14 0.41 -0.75 4.49 4.37 1mwaA1 SER 208 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 1mwaA1 SER 208 HB3 0.08 0.07 0.18 -0.04 3.93 4.21 1mwaA1 SER 209 H 0.05 -0.04 -1.00 -0.55 8.46 6.93 1mwaA1 SER 209 HA 0.03 -0.04 0.41 -0.75 4.49 4.14 1mwaA1 SER 209 HB2 0.03 0.04 0.09 -0.04 3.95 4.08 1mwaA1 SER 209 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1mwaA1 ASP 210 H 0.02 0.05 0.23 -0.55 8.40 8.16 1mwaA1 ASP 210 HA 0.02 0.02 0.30 -0.75 4.63 4.22 1mwaA1 ASP 210 HB2 0.01 0.01 0.15 -0.04 2.71 2.85 1mwaA1 ASP 210 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.62 1mwaA1 VAL 211 H 0.02 0.08 0.13 -0.55 8.24 7.92 1mwaA1 VAL 211 HA 0.02 0.19 0.75 -0.75 4.13 4.34 1mwaA1 VAL 211 HB 0.02 0.07 0.03 -0.04 2.12 2.20 1mwaA1 VAL 211 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 1mwaA1 VAL 211 HG23 0.01 -0.03 0.10 -0.04 0.95 0.99 1mwaA1 PRO 212 HA 0.01 -0.04 0.37 -0.51 4.44 4.26 1mwaA1 PRO 212 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 1mwaA1 PRO 212 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1mwaA1 PRO 212 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1mwaA1 PRO 212 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1mwaA1 PRO 212 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 1mwaA1 PRO 212 HD3 0.02 0.37 0.33 -0.04 3.65 4.33 1mwaA1 CYS 213 H 0.01 0.04 0.07 -0.55 8.50 8.07 1mwaA1 CYS 213 HA 0.01 0.18 0.53 -0.75 4.58 4.54 1mwaA1 CYS 213 HB2 0.00 0.17 -0.25 -0.04 2.97 2.85 1mwaA1 CYS 213 HB3 0.00 -0.03 0.03 -0.04 2.97 2.94