============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 5 0.840 26.152 -1.630 39.654 -99.200 -91.000 PHE 9 1.000 21.486 11.698 47.851 -99.200 -91.000 HIS 23 0.900 7.294 15.300 56.497 -99.200 -91.000 HIS 45 0.900 5.653 2.825 43.221 -99.200 -91.000 PHE 55 1.000 23.728 -2.723 45.259 -99.200 -91.000 TYR 58 0.840 24.137 1.686 51.499 -99.200 -91.000 PHE 65 1.000 23.093 7.130 46.893 -99.200 -91.000 PHE 75 1.000 13.699 -2.203 32.208 -99.200 -91.000 TYR 83 0.840 19.551 5.726 22.157 -99.200 -91.000 HIS 84 0.900 18.585 1.511 18.692 -99.200 -91.000 HIS 106 0.900 19.475 9.106 33.600 -99.200 -91.000 TRP 108 1.040 9.893 3.666 30.284 -99.200 -91.000 TRP6 108 1.020 10.709 1.467 29.979 -99.200 -91.000 HIS 118 0.900 3.307 3.360 55.739 -99.200 -91.000 PHE 133 1.000 6.435 -4.483 58.953 -99.200 -91.000 PHE 134 1.000 11.973 1.612 54.409 -99.200 -91.000 HIS 136 0.900 7.351 -1.756 45.549 -99.200 -91.000 TYR 152 0.840 18.019 4.836 35.749 -99.200 -91.000 TRP 158 1.040 30.785 8.121 35.195 -99.200 -91.000 TRP6 158 1.020 28.708 7.869 34.097 -99.200 -91.000 HIS 162 0.900 27.039 10.496 37.589 -99.200 -91.000 PHE 163 1.000 23.893 10.138 43.228 -99.200 -91.000 HIS 184 0.900 4.502 -11.208 36.171 -99.200 -91.000 PHE 200 1.000 -3.081 13.800 29.562 -99.200 -91.000 TYR 222 0.840 25.449 9.742 29.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6eA1 ALA 4 HA 0.01 -0.06 0.22 -0.75 4.34 3.76 1o6eA1 ALA 4 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1o6eA1 PRO 5 HA -0.01 0.13 0.59 -0.51 4.44 4.65 1o6eA1 PRO 5 HB2 -0.01 0.06 0.11 -0.04 2.28 2.40 1o6eA1 PRO 5 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1o6eA1 PRO 5 HG2 0.00 0.00 -0.05 -0.04 2.03 1.95 1o6eA1 PRO 5 HG3 0.00 -0.01 0.03 -0.04 2.03 2.02 1o6eA1 PRO 5 HD2 0.01 0.05 0.16 -0.04 3.68 3.85 1o6eA1 PRO 5 HD3 0.01 0.12 0.11 -0.04 3.65 3.84 1o6eA1 SER 6 H -0.06 0.14 0.21 -0.55 8.46 8.21 1o6eA1 SER 6 HA -0.01 0.19 1.01 -0.75 4.49 4.93 1o6eA1 SER 6 HB2 -0.05 0.30 0.05 -0.04 3.95 4.20 1o6eA1 SER 6 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.84 1o6eA1 VAL 7 H 0.00 0.28 0.28 -0.55 8.24 8.25 1o6eA1 VAL 7 HA -0.03 0.28 0.97 -0.75 4.13 4.58 1o6eA1 VAL 7 HB 0.13 -0.05 0.06 -0.04 2.12 2.21 1o6eA1 VAL 7 HG13 0.24 0.05 -0.07 -0.04 0.97 1.15 1o6eA1 VAL 7 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 1o6eA1 TYR 8 H 0.19 0.67 0.34 -0.55 8.29 8.93 1o6eA1 TYR 8 HA 0.13 0.20 0.99 -0.75 4.56 5.13 1o6eA1 TYR 8 HB2 0.18 -0.10 -0.07 -0.04 3.06 3.03 1o6eA1 TYR 8 HB3 0.16 0.06 -0.11 -0.04 2.98 3.05 1o6eA1 TYR 8 HD2 0.26 0.06 -0.24 -0.04 7.15 7.19 1o6eA1 TYR 8 HE2 0.11 -0.03 0.00 -0.04 6.85 6.89 1o6eA1 VAL 9 H 0.11 0.42 0.11 -0.55 8.24 8.33 1o6eA1 VAL 9 HA -0.25 0.37 1.08 -0.75 4.13 4.58 1o6eA1 VAL 9 HB -0.18 -0.10 -0.06 -0.04 2.12 1.74 1o6eA1 VAL 9 HG13 -0.69 0.02 -0.19 -0.04 0.97 0.07 1o6eA1 VAL 9 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 1o6eA1 CYS 10 H -0.17 0.65 0.34 -0.55 8.50 8.77 1o6eA1 CYS 10 HA -0.38 0.43 0.98 -0.75 4.58 4.86 1o6eA1 CYS 10 HB2 0.26 0.07 -0.07 -0.04 2.97 3.19 1o6eA1 CYS 10 HB3 0.08 -0.03 -0.01 -0.04 2.97 2.98 1o6eA1 GLY 11 H -1.63 0.28 0.25 -0.55 8.43 6.78 1o6eA1 GLY 11 HA2 -0.99 0.08 0.28 -0.51 4.01 2.87 1o6eA1 GLY 11 HA3 -0.33 0.22 0.55 -0.51 4.01 3.95 1o6eA1 PHE 12 H 0.04 0.36 0.06 -0.55 8.34 8.24 1o6eA1 PHE 12 HA -0.30 0.12 0.92 -0.75 4.62 4.61 1o6eA1 PHE 12 HB2 -0.06 0.15 -0.04 -0.04 3.15 3.16 1o6eA1 PHE 12 HB3 -0.06 0.02 -0.19 -0.04 3.06 2.79 1o6eA1 PHE 12 HD2 0.04 0.07 -0.24 -0.04 7.28 7.12 1o6eA1 PHE 12 HE2 0.22 0.04 -0.16 -0.04 7.38 7.44 1o6eA1 PHE 12 HZ 0.07 -0.06 -0.26 -0.04 7.32 7.04 1o6eA1 VAL 13 H -0.12 0.25 0.11 -0.55 8.24 7.94 1o6eA1 VAL 13 HA -0.10 0.13 0.46 -0.75 4.13 3.87 1o6eA1 VAL 13 HB -0.14 -0.09 -0.06 -0.04 2.12 1.79 1o6eA1 VAL 13 HG13 -0.22 0.00 -0.20 -0.04 0.97 0.51 1o6eA1 VAL 13 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 1o6eA1 GLU 14 H 0.03 0.28 -0.03 -0.55 8.60 8.34 1o6eA1 GLU 14 HA -0.02 0.17 0.53 -0.75 4.29 4.23 1o6eA1 GLU 14 HB2 -0.03 0.11 0.02 -0.04 2.09 2.15 1o6eA1 GLU 14 HB3 -0.02 -0.09 -0.18 -0.04 1.99 1.66 1o6eA1 GLU 14 HG2 -0.00 -0.04 -0.09 -0.04 2.34 2.17 1o6eA1 GLU 14 HG3 0.01 -0.20 -0.12 -0.04 2.34 1.99 1o6eA1 ARG 15 H -0.03 0.31 0.01 -0.55 8.46 8.19 1o6eA1 ARG 15 HA -0.04 0.21 1.09 -0.75 4.34 4.85 1o6eA1 ARG 15 HB2 -0.09 0.03 0.02 -0.04 1.90 1.82 1o6eA1 ARG 15 HB3 -0.16 -0.01 0.00 -0.04 1.80 1.59 1o6eA1 ARG 15 HG2 -0.43 0.01 -0.21 -0.04 1.67 1.00 1o6eA1 ARG 15 HG3 -0.01 -0.06 -0.49 -0.04 1.67 1.06 1o6eA1 ARG 15 HD2 -0.42 0.05 -0.07 -0.04 3.22 2.75 1o6eA1 ARG 15 HD3 -0.11 -0.08 -0.11 -0.04 3.22 2.87 1o6eA1 PRO 16 HA -0.06 0.03 0.34 -0.51 4.44 4.24 1o6eA1 PRO 16 HB2 -0.03 0.09 -0.00 -0.04 2.28 2.30 1o6eA1 PRO 16 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1o6eA1 PRO 16 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.97 1o6eA1 PRO 16 HG3 -0.02 -0.03 0.01 -0.04 2.03 1.95 1o6eA1 PRO 16 HD2 -0.03 0.62 0.09 -0.04 3.68 4.33 1o6eA1 PRO 16 HD3 -0.01 0.01 0.14 -0.04 3.65 3.75 1o6eA1 ASP 17 H -0.07 0.22 -0.39 -0.55 8.40 7.61 1o6eA1 ASP 17 HA -0.04 0.05 0.50 -0.75 4.63 4.39 1o6eA1 ASP 17 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 1o6eA1 ASP 17 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.69 1o6eA1 ALA 18 H -0.06 0.68 -0.41 -0.55 8.40 8.06 1o6eA1 ALA 18 HA -0.03 0.12 0.74 -0.75 4.34 4.41 1o6eA1 ALA 18 HB3 -0.04 -0.03 -0.00 -0.04 1.41 1.30 1o6eA1 PRO 19 HA -0.09 0.05 0.46 -0.51 4.44 4.35 1o6eA1 PRO 19 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 1o6eA1 PRO 19 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1o6eA1 PRO 19 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.98 1o6eA1 PRO 19 HG3 -0.03 0.25 0.09 -0.04 2.03 2.30 1o6eA1 PRO 19 HD2 -0.02 0.04 0.04 -0.04 3.68 3.71 1o6eA1 PRO 19 HD3 -0.03 0.15 -0.73 -0.04 3.65 3.00 1o6eA1 PRO 20 HA 0.01 0.09 0.61 -0.51 4.44 4.64 1o6eA1 PRO 20 HB2 0.16 0.14 -0.02 -0.04 2.28 2.51 1o6eA1 PRO 20 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1o6eA1 PRO 20 HG2 -0.46 0.04 -0.03 -0.04 2.03 1.55 1o6eA1 PRO 20 HG3 -0.13 0.08 0.10 -0.04 2.03 2.04 1o6eA1 PRO 20 HD2 -0.20 0.08 0.19 -0.04 3.68 3.71 1o6eA1 PRO 20 HD3 -0.20 0.11 0.23 -0.04 3.65 3.75 1o6eA1 LYS 21 H 0.04 0.12 0.20 -0.55 8.42 8.22 1o6eA1 LYS 21 HA 0.04 0.22 0.77 -0.75 4.32 4.59 1o6eA1 LYS 21 HB2 0.02 -0.02 0.11 -0.04 1.87 1.95 1o6eA1 LYS 21 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 1o6eA1 LYS 21 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 1o6eA1 LYS 21 HG3 0.02 0.05 -0.03 -0.04 1.46 1.45 1o6eA1 LYS 21 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1o6eA1 LYS 21 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1o6eA1 LYS 21 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1o6eA1 LYS 21 HE3 0.01 0.03 -0.01 -0.04 2.99 2.99 1o6eA1 ASP 22 H 0.08 0.06 -0.02 -0.55 8.40 7.97 1o6eA1 ASP 22 HA 0.02 0.28 0.95 -0.75 4.63 5.12 1o6eA1 ASP 22 HB2 0.02 0.06 -0.10 -0.04 2.71 2.65 1o6eA1 ASP 22 HB3 0.04 -0.06 -0.03 -0.04 2.70 2.61 1o6eA1 ALA 23 H -0.02 0.14 0.13 -0.55 8.40 8.11 1o6eA1 ALA 23 HA -0.17 0.23 0.51 -0.75 4.34 4.15 1o6eA1 ALA 23 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1o6eA1 CYS 24 H 0.01 0.07 0.02 -0.55 8.50 8.05 1o6eA1 CYS 24 HA -0.01 0.16 0.54 -0.75 4.58 4.51 1o6eA1 CYS 24 HB2 0.00 0.07 0.06 -0.04 2.97 3.07 1o6eA1 CYS 24 HB3 -0.02 0.01 0.09 -0.04 2.97 3.01 1o6eA1 LEU 25 H 0.08 0.02 -0.43 -0.55 8.37 7.49 1o6eA1 LEU 25 HA 0.05 0.17 0.52 -0.75 4.35 4.33 1o6eA1 LEU 25 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 1o6eA1 LEU 25 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 1o6eA1 LEU 25 HG 0.03 -0.11 -0.05 -0.04 1.64 1.47 1o6eA1 LEU 25 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1o6eA1 LEU 25 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1o6eA1 HIS 26 H 0.16 0.23 -0.80 -0.55 8.41 7.45 1o6eA1 HIS 26 HA 0.01 0.13 0.81 -0.75 4.63 4.83 1o6eA1 HIS 26 HB2 -0.00 0.25 0.08 -0.04 3.26 3.54 1o6eA1 HIS 26 HB3 0.00 -0.02 -0.09 -0.04 3.20 3.04 1o6eA1 HIS 26 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 1o6eA1 HIS 26 HE1 -0.00 0.08 -0.12 -0.04 7.75 7.66 1o6eA1 LEU 27 H -0.01 0.18 0.13 -0.55 8.37 8.13 1o6eA1 LEU 27 HA 0.09 0.17 0.78 -0.75 4.35 4.64 1o6eA1 LEU 27 HB2 0.03 0.06 -0.08 -0.04 1.64 1.60 1o6eA1 LEU 27 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.56 1o6eA1 LEU 27 HG 0.12 -0.05 -0.16 -0.04 1.64 1.50 1o6eA1 LEU 27 HD13 0.20 0.02 -0.09 -0.04 0.93 1.02 1o6eA1 LEU 27 HD23 0.07 0.01 -0.12 -0.04 0.89 0.80 1o6eA1 ASP 28 H 0.07 0.19 0.09 -0.55 8.40 8.20 1o6eA1 ASP 28 HA 0.04 0.31 0.93 -0.75 4.63 5.15 1o6eA1 ASP 28 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 1o6eA1 ASP 28 HB3 0.01 -0.20 0.13 -0.04 2.70 2.59 1o6eA1 PRO 29 HA 0.02 0.06 0.35 -0.51 4.44 4.35 1o6eA1 PRO 29 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 1o6eA1 PRO 29 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1o6eA1 PRO 29 HG2 0.02 0.08 0.07 -0.04 2.03 2.15 1o6eA1 PRO 29 HG3 0.02 0.07 0.04 -0.04 2.03 2.13 1o6eA1 PRO 29 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1o6eA1 PRO 29 HD3 0.03 0.37 0.27 -0.04 3.65 4.28 1o6eA1 LEU 30 H -0.00 -0.07 -0.87 -0.55 8.37 6.87 1o6eA1 LEU 30 HA -0.03 0.21 0.45 -0.75 4.35 4.22 1o6eA1 LEU 30 HB2 -0.03 -0.14 0.20 -0.04 1.64 1.63 1o6eA1 LEU 30 HB3 -0.03 0.26 0.42 -0.04 1.64 2.25 1o6eA1 LEU 30 HG -0.00 -0.09 0.00 -0.04 1.64 1.51 1o6eA1 LEU 30 HD13 -0.01 -0.05 0.07 -0.04 0.93 0.90 1o6eA1 LEU 30 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.63 1o6eA1 THR 31 H -0.04 0.12 0.10 -0.55 8.28 7.91 1o6eA1 THR 31 HA -0.16 0.11 0.46 -0.75 4.39 4.04 1o6eA1 THR 31 HB -0.07 -0.01 0.10 -0.04 4.32 4.30 1o6eA1 THR 31 HG23 -0.40 0.01 -0.03 -0.04 1.22 0.75 1o6eA1 VAL 32 H -0.03 0.29 -0.37 -0.55 8.24 7.58 1o6eA1 VAL 32 HA -0.00 0.06 0.32 -0.75 4.13 3.76 1o6eA1 VAL 32 HB 0.01 0.11 0.14 -0.04 2.12 2.33 1o6eA1 VAL 32 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 1o6eA1 VAL 32 HG23 0.07 0.04 -0.19 -0.04 0.95 0.84 1o6eA1 LYS 33 H -0.03 0.60 0.00 -0.55 8.42 8.44 1o6eA1 LYS 33 HA -0.03 0.02 0.38 -0.75 4.32 3.94 1o6eA1 LYS 33 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 1o6eA1 LYS 33 HB3 -0.03 0.09 0.09 -0.04 1.79 1.90 1o6eA1 LYS 33 HG2 -0.03 0.04 0.13 -0.04 1.46 1.57 1o6eA1 LYS 33 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.47 1o6eA1 LYS 33 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1o6eA1 LYS 33 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1o6eA1 LYS 33 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1o6eA1 LYS 33 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.96 1o6eA1 SER 34 H -0.11 0.07 -1.21 -0.55 8.46 6.67 1o6eA1 SER 34 HA -0.09 0.07 0.62 -0.75 4.49 4.33 1o6eA1 SER 34 HB2 -0.12 0.06 0.05 -0.04 3.95 3.90 1o6eA1 SER 34 HB3 -0.20 0.11 0.24 -0.04 3.93 4.04 1o6eA1 GLN 35 H -0.23 0.54 0.18 -0.55 8.47 8.42 1o6eA1 GLN 35 HA -0.19 -0.03 0.46 -0.75 4.36 3.84 1o6eA1 GLN 35 HB2 -0.16 0.09 0.10 -0.04 2.15 2.14 1o6eA1 GLN 35 HB3 -0.22 -0.06 0.11 -0.04 2.02 1.81 1o6eA1 GLN 35 HG2 -0.50 0.46 0.27 -0.04 2.40 2.59 1o6eA1 GLN 35 HG3 -1.37 -0.13 0.02 -0.04 2.39 0.87 1o6eA1 GLN 35 HE21 -0.59 -0.09 0.05 -0.04 6.97 6.30 1o6eA1 GLN 35 HE22 -1.86 -0.04 -0.10 -0.04 7.69 5.65 1o6eA1 LEU 36 H -0.08 0.22 -0.26 -0.55 8.37 7.71 1o6eA1 LEU 36 HA -0.03 -0.08 0.21 -0.75 4.35 3.70 1o6eA1 LEU 36 HB2 -0.04 0.13 -0.48 -0.04 1.64 1.20 1o6eA1 LEU 36 HB3 -0.02 -0.03 0.17 -0.04 1.64 1.71 1o6eA1 LEU 36 HG -0.04 0.37 -0.15 -0.04 1.64 1.78 1o6eA1 LEU 36 HD13 -0.02 -0.05 0.02 -0.04 0.93 0.84 1o6eA1 LEU 36 HD23 -0.02 -0.06 0.06 -0.04 0.89 0.83 1o6eA1 PRO 37 HA -0.07 0.07 0.47 -0.51 4.44 4.40 1o6eA1 PRO 37 HB2 -0.00 -0.19 0.29 -0.04 2.28 2.34 1o6eA1 PRO 37 HB3 0.00 -0.04 0.18 -0.04 2.02 2.12 1o6eA1 PRO 37 HG2 -0.01 0.23 0.12 -0.04 2.03 2.34 1o6eA1 PRO 37 HG3 0.00 -0.03 0.13 -0.04 2.03 2.09 1o6eA1 PRO 37 HD2 -0.02 0.14 0.15 -0.04 3.68 3.91 1o6eA1 PRO 37 HD3 -0.01 0.01 0.17 -0.04 3.65 3.78 1o6eA1 LEU 38 H -0.01 0.04 0.16 -0.55 8.37 8.03 1o6eA1 LEU 38 HA -0.01 0.18 0.79 -0.75 4.35 4.55 1o6eA1 LEU 38 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1o6eA1 LEU 38 HB3 0.03 0.10 -0.05 -0.04 1.64 1.67 1o6eA1 LEU 38 HG 0.02 -0.12 0.00 -0.04 1.64 1.50 1o6eA1 LEU 38 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 1o6eA1 LEU 38 HD23 -0.02 0.04 -0.29 -0.04 0.89 0.57 1o6eA1 LYS 39 H 0.01 0.21 -0.22 -0.55 8.42 7.88 1o6eA1 LYS 39 HA 0.01 0.05 0.55 -0.75 4.32 4.18 1o6eA1 LYS 39 HB2 0.02 0.05 0.19 -0.04 1.87 2.10 1o6eA1 LYS 39 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 1o6eA1 LYS 39 HG2 -0.01 0.05 -0.70 -0.04 1.46 0.77 1o6eA1 LYS 39 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.38 1o6eA1 LYS 39 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.57 1o6eA1 LYS 39 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.58 1o6eA1 LYS 39 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 1o6eA1 LYS 39 HE3 -0.05 0.43 0.01 -0.04 2.99 3.34 1o6eA1 LYS 40 H 0.03 0.10 0.16 -0.55 8.42 8.16 1o6eA1 LYS 40 HA 0.03 0.17 0.77 -0.75 4.32 4.54 1o6eA1 LYS 40 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 1o6eA1 LYS 40 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 1o6eA1 LYS 40 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1o6eA1 LYS 40 HG3 0.02 -0.08 -0.10 -0.04 1.46 1.26 1o6eA1 LYS 40 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1o6eA1 LYS 40 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1o6eA1 LYS 40 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1o6eA1 LYS 40 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1o6eA1 PRO 41 HA 0.06 0.13 0.44 -0.51 4.44 4.56 1o6eA1 PRO 41 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 1o6eA1 PRO 41 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 1o6eA1 PRO 41 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1o6eA1 PRO 41 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 1o6eA1 PRO 41 HD2 0.03 0.06 0.18 -0.04 3.68 3.92 1o6eA1 PRO 41 HD3 0.04 0.12 0.23 -0.04 3.65 3.99 1o6eA1 LEU 42 H 0.02 0.55 0.35 -0.55 8.37 8.74 1o6eA1 LEU 42 HA 0.03 0.29 0.95 -0.75 4.35 4.87 1o6eA1 LEU 42 HB2 -0.00 0.06 0.04 -0.04 1.64 1.70 1o6eA1 LEU 42 HB3 -0.03 -0.20 0.15 -0.04 1.64 1.51 1o6eA1 LEU 42 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 1o6eA1 LEU 42 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 1o6eA1 LEU 42 HD23 -0.04 -0.03 -0.17 -0.04 0.89 0.60 1o6eA1 PRO 43 HA -0.01 0.09 0.57 -0.51 4.44 4.57 1o6eA1 PRO 43 HB2 0.01 -0.01 0.14 -0.04 2.28 2.38 1o6eA1 PRO 43 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1o6eA1 PRO 43 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 1o6eA1 PRO 43 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 1o6eA1 PRO 43 HD2 0.06 0.38 0.34 -0.04 3.68 4.42 1o6eA1 PRO 43 HD3 0.03 0.26 0.28 -0.04 3.65 4.18 1o6eA1 LEU 44 H -0.05 0.41 0.14 -0.55 8.37 8.33 1o6eA1 LEU 44 HA -0.07 0.34 0.89 -0.75 4.35 4.76 1o6eA1 LEU 44 HB2 -0.07 -0.04 -0.18 -0.04 1.64 1.31 1o6eA1 LEU 44 HB3 -0.09 -0.25 -0.08 -0.04 1.64 1.18 1o6eA1 LEU 44 HG -0.16 -0.02 -0.23 -0.04 1.64 1.19 1o6eA1 LEU 44 HD13 -0.12 0.09 -0.11 -0.04 0.93 0.75 1o6eA1 LEU 44 HD23 -0.08 -0.00 -0.23 -0.04 0.89 0.54 1o6eA1 THR 45 H -0.10 0.51 0.24 -0.55 8.28 8.37 1o6eA1 THR 45 HA -0.18 0.30 1.01 -0.75 4.39 4.77 1o6eA1 THR 45 HB -0.22 0.06 -0.19 -0.04 4.32 3.93 1o6eA1 THR 45 HG23 -0.24 -0.01 -0.41 -0.04 1.22 0.52 1o6eA1 VAL 46 H -0.18 0.40 0.19 -0.55 8.24 8.10 1o6eA1 VAL 46 HA -0.23 0.18 0.99 -0.75 4.13 4.31 1o6eA1 VAL 46 HB -0.11 -0.03 0.16 -0.04 2.12 2.10 1o6eA1 VAL 46 HG13 -0.20 0.01 -0.17 -0.04 0.97 0.57 1o6eA1 VAL 46 HG23 -0.31 0.06 -0.05 -0.04 0.95 0.60 1o6eA1 GLU 47 H -0.19 0.82 0.23 -0.55 8.60 8.92 1o6eA1 GLU 47 HA -0.06 0.01 0.24 -0.75 4.29 3.73 1o6eA1 GLU 47 HB2 -0.01 0.09 -0.24 -0.04 2.09 1.90 1o6eA1 GLU 47 HB3 0.05 -0.01 0.19 -0.04 1.99 2.18 1o6eA1 GLU 47 HG2 -0.07 0.06 -0.04 -0.04 2.34 2.24 1o6eA1 GLU 47 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 1o6eA1 HIS 48 H -0.24 0.03 -0.72 -0.55 8.41 6.93 1o6eA1 HIS 48 HA 0.01 -0.01 -0.03 -0.75 4.63 3.85 1o6eA1 HIS 48 HB2 0.02 0.32 -0.10 -0.04 3.26 3.46 1o6eA1 HIS 48 HB3 0.09 -0.02 0.04 -0.04 3.20 3.27 1o6eA1 HIS 48 HD2 0.01 0.04 -0.36 -0.04 6.97 6.62 1o6eA1 HIS 48 HE1 -0.07 0.00 -0.29 -0.04 7.75 7.35 1o6eA1 LEU 49 H -0.07 0.59 -0.45 -0.55 8.37 7.89 1o6eA1 LEU 49 HA -0.05 0.16 0.51 -0.75 4.35 4.22 1o6eA1 LEU 49 HB2 -0.07 0.12 0.14 -0.04 1.64 1.79 1o6eA1 LEU 49 HB3 -0.09 -0.19 -0.10 -0.04 1.64 1.22 1o6eA1 LEU 49 HG -0.01 -0.08 -0.10 -0.04 1.64 1.41 1o6eA1 LEU 49 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1o6eA1 LEU 49 HD23 0.01 0.07 -0.10 -0.04 0.89 0.84 1o6eA1 PRO 50 HA -0.17 0.09 0.28 -0.51 4.44 4.13 1o6eA1 PRO 50 HB2 -0.07 0.01 -0.04 -0.04 2.28 2.13 1o6eA1 PRO 50 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 1o6eA1 PRO 50 HG2 -0.04 0.01 0.06 -0.04 2.03 2.03 1o6eA1 PRO 50 HG3 -0.07 0.11 0.07 -0.04 2.03 2.09 1o6eA1 PRO 50 HD2 -0.07 0.01 0.16 -0.04 3.68 3.74 1o6eA1 PRO 50 HD3 -0.05 0.31 0.35 -0.04 3.65 4.22 1o6eA1 ASP 51 H -0.19 0.04 -0.45 -0.55 8.40 7.26 1o6eA1 ASP 51 HA -0.54 0.25 0.80 -0.75 4.63 4.40 1o6eA1 ASP 51 HB2 -1.66 0.01 0.16 -0.04 2.71 1.18 1o6eA1 ASP 51 HB3 -0.63 0.01 0.01 -0.04 2.70 2.04 1o6eA1 ALA 52 H -0.17 0.48 -0.49 -0.55 8.40 7.68 1o6eA1 ALA 52 HA -0.06 0.25 0.77 -0.75 4.34 4.54 1o6eA1 ALA 52 HB3 -0.08 -0.03 0.10 -0.04 1.41 1.37 1o6eA1 PRO 53 HA -0.13 0.18 0.65 -0.51 4.44 4.63 1o6eA1 PRO 53 HB2 -0.03 0.00 0.05 -0.04 2.28 2.27 1o6eA1 PRO 53 HB3 -0.06 0.00 0.06 -0.04 2.02 1.98 1o6eA1 PRO 53 HG2 0.03 0.03 0.05 -0.04 2.03 2.11 1o6eA1 PRO 53 HG3 -0.05 0.22 0.03 -0.04 2.03 2.19 1o6eA1 PRO 53 HD2 0.01 0.18 -0.02 -0.04 3.68 3.80 1o6eA1 PRO 53 HD3 -0.10 -0.10 -0.90 -0.04 3.65 2.50 1o6eA1 VAL 54 H -0.19 0.57 0.42 -0.55 8.24 8.49 1o6eA1 VAL 54 HA -0.15 0.19 1.04 -0.75 4.13 4.46 1o6eA1 VAL 54 HB -0.65 0.06 -0.11 -0.04 2.12 1.38 1o6eA1 VAL 54 HG13 -0.45 0.02 -0.14 -0.04 0.97 0.36 1o6eA1 VAL 54 HG23 -0.90 -0.05 0.07 -0.04 0.95 0.04 1o6eA1 GLY 55 H -0.11 0.30 0.28 -0.55 8.43 8.36 1o6eA1 GLY 55 HA2 -0.02 -0.02 0.64 -0.51 4.01 4.09 1o6eA1 GLY 55 HA3 -0.04 0.24 0.68 -0.51 4.01 4.37 1o6eA1 SER 56 H 0.02 0.51 0.39 -0.55 8.46 8.84 1o6eA1 SER 56 HA -0.01 0.14 0.76 -0.75 4.49 4.63 1o6eA1 SER 56 HB2 0.05 -0.05 -0.28 -0.04 3.95 3.62 1o6eA1 SER 56 HB3 0.08 -0.01 -0.11 -0.04 3.93 3.85 1o6eA1 VAL 57 H -0.02 0.98 0.36 -0.55 8.24 9.01 1o6eA1 VAL 57 HA -0.19 0.07 0.83 -0.75 4.13 4.08 1o6eA1 VAL 57 HB -0.09 -0.04 0.13 -0.04 2.12 2.07 1o6eA1 VAL 57 HG13 -0.22 0.01 -0.10 -0.04 0.97 0.63 1o6eA1 VAL 57 HG23 -0.09 0.06 -0.11 -0.04 0.95 0.77 1o6eA1 PHE 58 H -0.56 0.43 0.33 -0.55 8.34 7.98 1o6eA1 PHE 58 HA 0.01 0.15 0.87 -0.75 4.62 4.90 1o6eA1 PHE 58 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 1o6eA1 PHE 58 HB3 0.05 -0.00 -0.03 -0.04 3.06 3.04 1o6eA1 PHE 58 HD2 0.11 0.00 -0.12 -0.04 7.28 7.23 1o6eA1 PHE 58 HE2 0.18 0.01 -0.22 -0.04 7.38 7.32 1o6eA1 PHE 58 HZ -0.11 -0.05 -0.15 -0.04 7.32 6.97 1o6eA1 GLY 59 H -0.14 0.09 -0.30 -0.55 8.43 7.54 1o6eA1 GLY 59 HA2 -0.18 0.06 0.27 -0.51 4.01 3.64 1o6eA1 GLY 59 HA3 -0.11 0.16 0.76 -0.51 4.01 4.31 1o6eA1 LEU 60 H -0.51 0.37 0.18 -0.55 8.37 7.87 1o6eA1 LEU 60 HA -0.23 0.25 0.94 -0.75 4.35 4.56 1o6eA1 LEU 60 HB2 -0.13 0.07 0.05 -0.04 1.64 1.59 1o6eA1 LEU 60 HB3 -0.11 -0.01 0.02 -0.04 1.64 1.50 1o6eA1 LEU 60 HG -0.19 -0.04 -0.25 -0.04 1.64 1.13 1o6eA1 LEU 60 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.60 1o6eA1 LEU 60 HD23 -0.19 0.02 -0.00 -0.04 0.89 0.68 1o6eA1 TYR 61 H 0.14 0.53 0.34 -0.55 8.29 8.75 1o6eA1 TYR 61 HA 0.02 0.20 0.84 -0.75 4.56 4.86 1o6eA1 TYR 61 HB2 -0.02 -0.02 -0.06 -0.04 3.06 2.92 1o6eA1 TYR 61 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.03 1o6eA1 TYR 61 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 1o6eA1 TYR 61 HE2 0.03 0.03 -0.19 -0.04 6.85 6.68 1o6eA1 GLN 62 H 0.13 0.15 0.18 -0.55 8.47 8.39 1o6eA1 GLN 62 HA 0.10 0.22 0.98 -0.75 4.36 4.92 1o6eA1 GLN 62 HB2 0.06 -0.02 0.08 -0.04 2.15 2.23 1o6eA1 GLN 62 HB3 0.05 0.03 -0.06 -0.04 2.02 2.01 1o6eA1 GLN 62 HG2 0.06 0.01 -0.16 -0.04 2.40 2.26 1o6eA1 GLN 62 HG3 0.04 0.00 -0.06 -0.04 2.39 2.33 1o6eA1 GLN 62 HE21 0.06 -0.02 -0.10 -0.04 6.97 6.86 1o6eA1 GLN 62 HE22 0.06 0.00 -0.12 -0.04 7.69 7.60 1o6eA1 SER 63 H 0.09 0.37 0.27 -0.55 8.46 8.65 1o6eA1 SER 63 HA 0.05 0.12 0.82 -0.75 4.49 4.72 1o6eA1 SER 63 HB2 0.09 0.06 -0.05 -0.04 3.95 4.02 1o6eA1 SER 63 HB3 0.22 0.20 0.10 -0.04 3.93 4.42 1o6eA1 SER 64 H 0.03 0.19 0.21 -0.55 8.46 8.34 1o6eA1 SER 64 HA 0.01 0.07 0.42 -0.75 4.49 4.23 1o6eA1 SER 64 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1o6eA1 SER 64 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 1o6eA1 ALA 65 H 0.04 -0.09 -0.52 -0.55 8.40 7.28 1o6eA1 ALA 65 HA -0.05 0.16 0.75 -0.75 4.34 4.45 1o6eA1 ALA 65 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 1o6eA1 GLY 66 H 0.10 0.07 0.04 -0.55 8.43 8.09 1o6eA1 GLY 66 HA2 0.05 -0.00 0.33 -0.51 4.01 3.87 1o6eA1 GLY 66 HA3 0.06 0.24 0.83 -0.51 4.01 4.63 1o6eA1 LEU 67 H 0.10 0.54 0.33 -0.55 8.37 8.80 1o6eA1 LEU 67 HA 0.12 0.21 0.87 -0.75 4.35 4.80 1o6eA1 LEU 67 HB2 0.05 -0.04 0.07 -0.04 1.64 1.67 1o6eA1 LEU 67 HB3 0.02 -0.09 0.16 -0.04 1.64 1.69 1o6eA1 LEU 67 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 1o6eA1 LEU 67 HD13 0.03 0.07 -0.01 -0.04 0.93 0.98 1o6eA1 LEU 67 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1o6eA1 PHE 68 H 0.16 0.71 0.40 -0.55 8.34 9.05 1o6eA1 PHE 68 HA -0.37 0.21 0.92 -0.75 4.62 4.62 1o6eA1 PHE 68 HB2 -0.31 0.01 -0.16 -0.04 3.15 2.64 1o6eA1 PHE 68 HB3 -0.10 -0.09 -0.01 -0.04 3.06 2.82 1o6eA1 PHE 68 HD2 -1.30 -0.02 -0.32 -0.04 7.28 5.59 1o6eA1 PHE 68 HE2 -1.45 0.04 -0.16 -0.04 7.38 5.77 1o6eA1 PHE 68 HZ -0.76 0.06 -0.12 -0.04 7.32 6.45 1o6eA1 SER 69 H -0.94 0.70 0.31 -0.55 8.46 7.99 1o6eA1 SER 69 HA -0.18 0.20 1.10 -0.75 4.49 4.85 1o6eA1 SER 69 HB2 -0.29 0.01 -0.13 -0.04 3.95 3.50 1o6eA1 SER 69 HB3 -0.27 -0.05 -0.10 -0.04 3.93 3.48 1o6eA1 ALA 70 H -0.20 0.61 0.26 -0.55 8.40 8.52 1o6eA1 ALA 70 HA -0.25 0.27 1.04 -0.75 4.34 4.65 1o6eA1 ALA 70 HB3 -0.12 -0.01 -0.04 -0.04 1.41 1.20 1o6eA1 ALA 71 H -0.24 0.66 0.34 -0.55 8.40 8.61 1o6eA1 ALA 71 HA -0.42 0.08 1.02 -0.75 4.34 4.26 1o6eA1 ALA 71 HB3 -0.15 -0.02 -0.12 -0.04 1.41 1.09 1o6eA1 SER 72 H 0.08 0.43 0.32 -0.55 8.46 8.75 1o6eA1 SER 72 HA 0.19 0.22 0.96 -0.75 4.49 5.10 1o6eA1 SER 72 HB2 0.63 -0.00 -0.23 -0.04 3.95 4.31 1o6eA1 SER 72 HB3 0.25 -0.01 0.01 -0.04 3.93 4.14 1o6eA1 ILE 73 H 0.03 0.97 0.36 -0.55 8.25 9.06 1o6eA1 ILE 73 HA -0.03 0.11 0.89 -0.75 4.18 4.41 1o6eA1 ILE 73 HB 0.07 -0.10 0.21 -0.04 1.89 2.03 1o6eA1 ILE 73 HG12 -0.09 -0.01 -0.19 -0.04 1.49 1.16 1o6eA1 ILE 73 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 1o6eA1 ILE 73 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1o6eA1 ILE 73 HD13 0.16 0.00 -0.13 -0.04 0.88 0.87 1o6eA1 THR 74 H -0.01 0.39 0.43 -0.55 8.28 8.55 1o6eA1 THR 74 HA 0.02 0.24 1.00 -0.75 4.39 4.89 1o6eA1 THR 74 HB 0.02 0.02 0.11 -0.04 4.32 4.42 1o6eA1 THR 74 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.93 1o6eA1 SER 75 H 0.02 0.34 0.21 -0.55 8.46 8.49 1o6eA1 SER 75 HA 0.05 0.10 0.60 -0.75 4.49 4.48 1o6eA1 SER 75 HB2 0.01 0.16 0.20 -0.04 3.95 4.28 1o6eA1 SER 75 HB3 0.05 -0.02 0.30 -0.04 3.93 4.22 1o6eA1 GLY 76 H 0.05 0.30 0.28 -0.55 8.43 8.51 1o6eA1 GLY 76 HA2 0.06 0.13 0.34 -0.51 4.01 4.03 1o6eA1 GLY 76 HA3 0.05 0.11 0.37 -0.51 4.01 4.03 1o6eA1 ASP 77 H 0.08 0.17 -0.14 -0.55 8.40 7.97 1o6eA1 ASP 77 HA 0.07 0.06 0.42 -0.75 4.63 4.42 1o6eA1 ASP 77 HB2 0.11 0.13 0.03 -0.04 2.71 2.93 1o6eA1 ASP 77 HB3 0.09 0.03 0.08 -0.04 2.70 2.86 1o6eA1 PHE 78 H 0.23 0.36 -0.37 -0.55 8.34 8.01 1o6eA1 PHE 78 HA 0.11 0.13 0.78 -0.75 4.62 4.88 1o6eA1 PHE 78 HB2 0.05 0.07 0.05 -0.04 3.15 3.28 1o6eA1 PHE 78 HB3 0.04 0.11 0.13 -0.04 3.06 3.30 1o6eA1 PHE 78 HD2 0.07 0.04 -0.16 -0.04 7.28 7.19 1o6eA1 PHE 78 HE2 -0.24 0.01 -0.08 -0.04 7.38 7.03 1o6eA1 PHE 78 HZ -0.47 0.04 -0.08 -0.04 7.32 6.76 1o6eA1 LEU 79 H 0.18 0.50 -0.00 -0.55 8.37 8.51 1o6eA1 LEU 79 HA 0.10 0.04 0.44 -0.75 4.35 4.17 1o6eA1 LEU 79 HB2 0.07 0.09 0.06 -0.04 1.64 1.82 1o6eA1 LEU 79 HB3 0.06 -0.02 0.02 -0.04 1.64 1.67 1o6eA1 LEU 79 HG 0.12 0.25 -0.47 -0.04 1.64 1.50 1o6eA1 LEU 79 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 1o6eA1 LEU 79 HD23 0.19 -0.07 -0.18 -0.04 0.89 0.80 1o6eA1 SER 80 H 0.04 0.40 -0.25 -0.55 8.46 8.11 1o6eA1 SER 80 HA 0.01 0.10 0.60 -0.75 4.49 4.45 1o6eA1 SER 80 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 1o6eA1 SER 80 HB3 0.03 0.09 0.04 -0.04 3.93 4.05 1o6eA1 LEU 81 H -0.06 0.23 -0.60 -0.55 8.37 7.40 1o6eA1 LEU 81 HA -0.07 0.05 0.60 -0.75 4.35 4.18 1o6eA1 LEU 81 HB2 -0.03 0.19 0.19 -0.04 1.64 1.95 1o6eA1 LEU 81 HB3 -0.24 0.20 0.18 -0.04 1.64 1.74 1o6eA1 LEU 81 HG -0.26 -0.02 -0.17 -0.04 1.64 1.15 1o6eA1 LEU 81 HD13 -0.12 -0.03 0.08 -0.04 0.93 0.82 1o6eA1 LEU 81 HD23 0.15 0.01 -0.00 -0.04 0.89 1.01 1o6eA1 LEU 82 H -0.16 0.39 -0.19 -0.55 8.37 7.87 1o6eA1 LEU 82 HA -0.10 0.07 0.39 -0.75 4.35 3.96 1o6eA1 LEU 82 HB2 -0.07 0.07 0.07 -0.04 1.64 1.66 1o6eA1 LEU 82 HB3 -0.05 0.02 0.15 -0.04 1.64 1.72 1o6eA1 LEU 82 HG -0.47 0.19 0.06 -0.04 1.64 1.38 1o6eA1 LEU 82 HD13 0.09 0.06 -0.01 -0.04 0.93 1.03 1o6eA1 LEU 82 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 1o6eA1 ASP 83 H -0.04 0.05 -0.89 -0.55 8.40 6.97 1o6eA1 ASP 83 HA 0.03 -0.00 0.39 -0.75 4.63 4.30 1o6eA1 ASP 83 HB2 0.02 0.03 0.15 -0.04 2.71 2.86 1o6eA1 ASP 83 HB3 0.05 0.14 0.08 -0.04 2.70 2.92 1o6eA1 SER 84 H -0.00 0.48 -0.04 -0.55 8.46 8.35 1o6eA1 SER 84 HA 0.09 0.02 0.36 -0.75 4.49 4.22 1o6eA1 SER 84 HB2 -0.06 -0.00 0.24 -0.04 3.95 4.09 1o6eA1 SER 84 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1o6eA1 ILE 85 H -0.12 0.51 -0.02 -0.55 8.25 8.07 1o6eA1 ILE 85 HA -0.15 -0.03 0.21 -0.75 4.18 3.45 1o6eA1 ILE 85 HB -0.20 0.02 0.03 -0.04 1.89 1.70 1o6eA1 ILE 85 HG12 -0.36 -0.08 0.02 -0.04 1.49 1.03 1o6eA1 ILE 85 HG13 -0.26 0.17 0.16 -0.04 1.21 1.24 1o6eA1 ILE 85 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.42 1o6eA1 ILE 85 HD13 -0.89 -0.03 -0.12 -0.04 0.88 -0.21 1o6eA1 TYR 86 H -0.04 0.29 -0.86 -0.55 8.29 7.14 1o6eA1 TYR 86 HA -0.19 0.00 0.33 -0.75 4.56 3.95 1o6eA1 TYR 86 HB2 -0.22 0.14 0.00 -0.04 3.06 2.94 1o6eA1 TYR 86 HB3 -0.60 0.10 0.09 -0.04 2.98 2.53 1o6eA1 TYR 86 HD2 -0.32 -0.01 -0.09 -0.04 7.15 6.69 1o6eA1 TYR 86 HE2 -0.06 0.13 -0.48 -0.04 6.85 6.39 1o6eA1 HIS 87 H -0.29 0.53 0.01 -0.55 8.41 8.11 1o6eA1 HIS 87 HA -0.32 0.10 0.55 -0.75 4.63 4.21 1o6eA1 HIS 87 HB2 -0.07 0.03 0.05 -0.04 3.26 3.24 1o6eA1 HIS 87 HB3 -0.10 -0.05 0.15 -0.04 3.20 3.17 1o6eA1 HIS 87 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1o6eA1 HIS 87 HE1 0.06 -0.07 0.01 -0.04 7.75 7.71 1o6eA1 ASP 88 H -0.13 0.28 -0.64 -0.55 8.40 7.36 1o6eA1 ASP 88 HA -0.07 0.13 0.76 -0.75 4.63 4.70 1o6eA1 ASP 88 HB2 -0.08 0.08 -0.11 -0.04 2.71 2.56 1o6eA1 ASP 88 HB3 -0.07 -0.06 0.05 -0.04 2.70 2.58 1o6eA1 CYS 89 H -0.17 0.31 -0.12 -0.55 8.50 7.96 1o6eA1 CYS 89 HA -0.08 0.15 1.02 -0.75 4.58 4.92 1o6eA1 CYS 89 HB2 -0.11 0.23 0.04 -0.04 2.97 3.09 1o6eA1 CYS 89 HB3 -0.05 -0.04 0.20 -0.04 2.97 3.04 1o6eA1 ASP 90 H -0.06 0.25 0.06 -0.55 8.40 8.10 1o6eA1 ASP 90 HA -0.08 0.08 0.34 -0.75 4.63 4.22 1o6eA1 ASP 90 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 1o6eA1 ASP 90 HB3 -0.03 0.03 0.05 -0.04 2.70 2.70 1o6eA1 ILE 91 H -0.02 0.04 -0.19 -0.55 8.25 7.54 1o6eA1 ILE 91 HA 0.02 0.11 0.40 -0.75 4.18 3.95 1o6eA1 ILE 91 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 1o6eA1 ILE 91 HG12 0.01 -0.10 0.00 -0.04 1.49 1.36 1o6eA1 ILE 91 HG13 0.02 0.02 0.02 -0.04 1.21 1.22 1o6eA1 ILE 91 HG23 0.05 0.04 -0.19 -0.04 0.93 0.80 1o6eA1 ILE 91 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 1o6eA1 ALA 92 H 0.01 0.02 -0.37 -0.55 8.40 7.51 1o6eA1 ALA 92 HA 0.12 0.18 0.41 -0.75 4.34 4.29 1o6eA1 ALA 92 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.49 1o6eA1 GLN 93 H -0.07 0.51 0.02 -0.55 8.47 8.38 1o6eA1 GLN 93 HA 0.07 -0.06 0.31 -0.75 4.36 3.92 1o6eA1 GLN 93 HB2 -0.11 0.00 0.08 -0.04 2.15 2.08 1o6eA1 GLN 93 HB3 -0.20 -0.10 0.01 -0.04 2.02 1.69 1o6eA1 GLN 93 HG2 -0.96 0.09 0.09 -0.04 2.40 1.58 1o6eA1 GLN 93 HG3 -0.29 0.46 0.01 -0.04 2.39 2.54 1o6eA1 GLN 93 HE21 -0.15 -0.02 -0.04 -0.04 6.97 6.72 1o6eA1 GLN 93 HE22 -0.38 -0.03 -0.02 -0.04 7.69 7.22 1o6eA1 SER 94 H 0.01 0.51 -0.14 -0.55 8.46 8.30 1o6eA1 SER 94 HA 0.04 -0.06 0.51 -0.75 4.49 4.23 1o6eA1 SER 94 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 1o6eA1 SER 94 HB3 0.01 -0.07 0.08 -0.04 3.93 3.90 1o6eA1 GLN 95 H 0.06 0.04 0.15 -0.55 8.47 8.18 1o6eA1 GLN 95 HA 0.09 0.23 0.79 -0.75 4.36 4.71 1o6eA1 GLN 95 HB2 0.08 -0.11 0.00 -0.04 2.15 2.08 1o6eA1 GLN 95 HB3 0.10 0.09 0.09 -0.04 2.02 2.26 1o6eA1 GLN 95 HG2 0.14 0.04 -0.06 -0.04 2.40 2.48 1o6eA1 GLN 95 HG3 0.11 0.13 -0.12 -0.04 2.39 2.47 1o6eA1 GLN 95 HE21 0.22 0.51 -0.23 -0.04 6.97 7.42 1o6eA1 GLN 95 HE22 0.27 -0.03 -0.13 -0.04 7.69 7.76 1o6eA1 ARG 96 H 0.06 0.20 0.12 -0.55 8.46 8.29 1o6eA1 ARG 96 HA 0.03 0.05 0.47 -0.75 4.34 4.14 1o6eA1 ARG 96 HB2 0.04 0.07 0.04 -0.04 1.90 2.01 1o6eA1 ARG 96 HB3 0.04 0.06 0.12 -0.04 1.80 1.97 1o6eA1 ARG 96 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.45 1o6eA1 ARG 96 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 1o6eA1 ARG 96 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.12 1o6eA1 ARG 96 HD3 0.03 0.02 -0.12 -0.04 3.22 3.11 1o6eA1 LEU 97 H 0.04 0.19 -0.01 -0.55 8.37 8.05 1o6eA1 LEU 97 HA 0.02 0.15 0.66 -0.75 4.35 4.43 1o6eA1 LEU 97 HB2 0.00 0.04 -0.04 -0.04 1.64 1.60 1o6eA1 LEU 97 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.60 1o6eA1 LEU 97 HG 0.01 -0.06 -0.40 -0.04 1.64 1.15 1o6eA1 LEU 97 HD13 0.00 0.06 -0.10 -0.04 0.93 0.86 1o6eA1 LEU 97 HD23 0.01 0.06 0.02 -0.04 0.89 0.94 1o6eA1 PRO 98 HA 0.05 0.03 0.47 -0.51 4.44 4.47 1o6eA1 PRO 98 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 1o6eA1 PRO 98 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1o6eA1 PRO 98 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1o6eA1 PRO 98 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 1o6eA1 PRO 98 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1o6eA1 PRO 98 HD3 0.02 0.14 0.11 -0.04 3.65 3.88 1o6eA1 LEU 99 H 0.09 0.27 0.24 -0.55 8.37 8.43 1o6eA1 LEU 99 HA 0.05 0.12 0.69 -0.75 4.35 4.46 1o6eA1 LEU 99 HB2 0.28 0.00 -0.10 -0.04 1.64 1.79 1o6eA1 LEU 99 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.52 1o6eA1 LEU 99 HG 0.00 -0.01 -0.85 -0.04 1.64 0.74 1o6eA1 LEU 99 HD13 -0.28 -0.03 -0.17 -0.04 0.93 0.41 1o6eA1 LEU 99 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 1o6eA1 PRO 100 HA 0.06 -0.07 0.44 -0.51 4.44 4.36 1o6eA1 PRO 100 HB2 0.07 0.03 0.11 -0.04 2.28 2.44 1o6eA1 PRO 100 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1o6eA1 PRO 100 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1o6eA1 PRO 100 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1o6eA1 PRO 100 HD2 0.09 0.12 0.15 -0.04 3.68 4.00 1o6eA1 PRO 100 HD3 0.05 0.15 0.15 -0.04 3.65 3.96 1o6eA1 ARG 101 H 0.05 0.02 0.22 -0.55 8.46 8.20 1o6eA1 ARG 101 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1o6eA1 ARG 101 HB2 0.05 -0.01 0.19 -0.04 1.90 2.09 1o6eA1 ARG 101 HB3 0.01 -0.05 0.06 -0.04 1.80 1.79 1o6eA1 ARG 101 HG2 0.07 -0.05 -0.06 -0.04 1.67 1.60 1o6eA1 ARG 101 HG3 0.15 0.09 0.07 -0.04 1.67 1.94 1o6eA1 ARG 101 HD2 0.09 0.03 0.04 -0.04 3.22 3.34 1o6eA1 ARG 101 HD3 0.07 -0.05 0.02 -0.04 3.22 3.23 1o6eA1 GLU 102 H -0.26 0.16 0.05 -0.55 8.60 8.00 1o6eA1 GLU 102 HA -0.23 0.13 0.68 -0.75 4.29 4.11 1o6eA1 GLU 102 HB2 -0.74 0.10 0.01 -0.04 2.09 1.42 1o6eA1 GLU 102 HB3 -0.42 -0.21 0.13 -0.04 1.99 1.46 1o6eA1 GLU 102 HG2 -0.21 0.32 -0.10 -0.04 2.34 2.31 1o6eA1 GLU 102 HG3 -0.47 -0.00 -0.05 -0.04 2.34 1.78 1o6eA1 PRO 103 HA -1.62 0.11 0.29 -0.51 4.44 2.71 1o6eA1 PRO 103 HB2 -0.16 -0.18 0.17 -0.04 2.28 2.07 1o6eA1 PRO 103 HB3 -0.17 0.13 0.11 -0.04 2.02 2.05 1o6eA1 PRO 103 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1o6eA1 PRO 103 HG3 -0.07 0.07 0.06 -0.04 2.03 2.04 1o6eA1 PRO 103 HD2 -0.16 0.12 0.04 -0.04 3.68 3.64 1o6eA1 PRO 103 HD3 -0.17 0.15 -0.08 -0.04 3.65 3.52 1o6eA1 LYS 104 H -0.16 0.14 -0.01 -0.55 8.42 7.84 1o6eA1 LYS 104 HA -0.09 0.05 0.24 -0.75 4.32 3.76 1o6eA1 LYS 104 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.74 1o6eA1 LYS 104 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.75 1o6eA1 LYS 104 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.39 1o6eA1 LYS 104 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 1o6eA1 LYS 104 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1o6eA1 LYS 104 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1o6eA1 LYS 104 HE2 0.01 0.21 -0.00 -0.04 2.99 3.17 1o6eA1 LYS 104 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1o6eA1 VAL 105 H -0.15 0.09 -0.44 -0.55 8.24 7.20 1o6eA1 VAL 105 HA 0.00 0.02 0.44 -0.75 4.13 3.84 1o6eA1 VAL 105 HB -0.21 0.10 0.04 -0.04 2.12 2.02 1o6eA1 VAL 105 HG13 0.07 0.02 -0.21 -0.04 0.97 0.81 1o6eA1 VAL 105 HG23 0.09 -0.04 -0.14 -0.04 0.95 0.82 1o6eA1 GLU 106 H -0.28 0.76 0.17 -0.55 8.60 8.70 1o6eA1 GLU 106 HA -0.06 0.08 0.47 -0.75 4.29 4.03 1o6eA1 GLU 106 HB2 -0.32 -0.03 -0.02 -0.04 2.09 1.67 1o6eA1 GLU 106 HB3 0.01 0.27 0.05 -0.04 1.99 2.28 1o6eA1 GLU 106 HG2 -0.41 0.07 0.13 -0.04 2.34 2.08 1o6eA1 GLU 106 HG3 -0.49 -0.25 -0.22 -0.04 2.34 1.34 1o6eA1 ALA 107 H -0.11 0.43 -0.30 -0.55 8.40 7.88 1o6eA1 ALA 107 HA 0.08 0.02 0.39 -0.75 4.34 4.08 1o6eA1 ALA 107 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1o6eA1 LEU 108 H -0.05 0.40 -0.12 -0.55 8.37 8.05 1o6eA1 LEU 108 HA -0.09 -0.06 0.34 -0.75 4.35 3.78 1o6eA1 LEU 108 HB2 -0.44 0.15 0.18 -0.04 1.64 1.48 1o6eA1 LEU 108 HB3 -1.74 0.04 -0.06 -0.04 1.64 -0.17 1o6eA1 LEU 108 HG -0.07 0.13 0.09 -0.04 1.64 1.75 1o6eA1 LEU 108 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.70 1o6eA1 LEU 108 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 1o6eA1 HIS 109 H 0.13 0.49 -0.27 -0.55 8.41 8.21 1o6eA1 HIS 109 HA 0.07 0.06 0.32 -0.75 4.63 4.33 1o6eA1 HIS 109 HB2 0.06 0.16 0.19 -0.04 3.26 3.63 1o6eA1 HIS 109 HB3 0.10 -0.27 0.19 -0.04 3.20 3.17 1o6eA1 HIS 109 HD2 0.06 0.29 0.10 -0.04 6.97 7.36 1o6eA1 HIS 109 HE1 0.08 0.06 0.09 -0.04 7.75 7.93 1o6eA1 ALA 110 H 0.14 0.27 -0.43 -0.55 8.40 7.83 1o6eA1 ALA 110 HA 0.12 0.11 0.78 -0.75 4.34 4.60 1o6eA1 ALA 110 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.43 1o6eA1 TRP 111 H 0.26 0.48 -0.04 -0.55 7.97 8.12 1o6eA1 TRP 111 HA 0.01 0.04 0.57 -0.75 4.62 4.48 1o6eA1 TRP 111 HB2 -0.03 -0.06 0.03 -0.04 3.23 3.13 1o6eA1 TRP 111 HB3 -0.04 0.04 0.10 -0.04 3.23 3.29 1o6eA1 TRP 111 HD1 0.02 0.03 -0.05 -0.04 7.22 7.18 1o6eA1 TRP 111 HE1 0.03 -0.01 -0.11 -0.04 10.20 10.07 1o6eA1 TRP 111 HE3 -0.13 0.02 -0.18 -0.04 7.59 7.26 1o6eA1 TRP 111 HZ2 0.06 -0.05 -0.11 -0.04 7.44 7.31 1o6eA1 TRP 111 HZ3 -0.69 -0.02 -0.13 -0.04 7.13 6.25 1o6eA1 TRP 111 HH2 -0.05 -0.02 -0.07 -0.04 7.19 7.00 1o6eA1 LEU 112 H 0.01 0.40 0.03 -0.55 8.37 8.26 1o6eA1 LEU 112 HA -0.08 0.16 0.49 -0.75 4.35 4.17 1o6eA1 LEU 112 HB2 -0.31 -0.02 0.06 -0.04 1.64 1.33 1o6eA1 LEU 112 HB3 -0.22 -0.12 -0.25 -0.04 1.64 1.01 1o6eA1 LEU 112 HG -1.55 -0.07 -0.43 -0.04 1.64 -0.46 1o6eA1 LEU 112 HD13 -0.80 -0.02 -0.10 -0.04 0.93 -0.03 1o6eA1 LEU 112 HD23 -0.33 0.07 -0.25 -0.04 0.89 0.33 1o6eA1 PRO 113 HA 0.08 0.04 0.45 -0.51 4.44 4.51 1o6eA1 PRO 113 HB2 0.06 -0.13 0.01 -0.04 2.28 2.18 1o6eA1 PRO 113 HB3 0.08 0.26 0.14 -0.04 2.02 2.46 1o6eA1 PRO 113 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 1o6eA1 PRO 113 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 1o6eA1 PRO 113 HD2 0.05 0.15 -0.17 -0.04 3.68 3.67 1o6eA1 PRO 113 HD3 0.08 0.04 -0.71 -0.04 3.65 3.02 1o6eA1 SER 114 H 0.01 0.36 -0.17 -0.55 8.46 8.12 1o6eA1 SER 114 HA -0.02 0.16 0.60 -0.75 4.49 4.47 1o6eA1 SER 114 HB2 -0.00 -0.05 -0.26 -0.04 3.95 3.60 1o6eA1 SER 114 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1o6eA1 LEU 115 H -0.06 0.27 0.11 -0.55 8.37 8.14 1o6eA1 LEU 115 HA -0.12 0.25 0.89 -0.75 4.35 4.61 1o6eA1 LEU 115 HB2 -0.14 0.14 -0.06 -0.04 1.64 1.54 1o6eA1 LEU 115 HB3 -0.17 -0.09 -0.17 -0.04 1.64 1.17 1o6eA1 LEU 115 HG -0.20 0.05 -0.34 -0.04 1.64 1.11 1o6eA1 LEU 115 HD13 -0.30 0.00 -0.40 -0.04 0.93 0.19 1o6eA1 LEU 115 HD23 -0.21 -0.01 -0.22 -0.04 0.89 0.41 1o6eA1 SER 116 H -0.14 0.53 0.21 -0.55 8.46 8.52 1o6eA1 SER 116 HA -0.04 0.15 0.90 -0.75 4.49 4.75 1o6eA1 SER 116 HB2 0.02 -0.03 -0.28 -0.04 3.95 3.63 1o6eA1 SER 116 HB3 -0.16 -0.08 -0.02 -0.04 3.93 3.63 1o6eA1 LEU 117 H -0.09 0.23 0.09 -0.55 8.37 8.05 1o6eA1 LEU 117 HA -0.22 0.16 0.89 -0.75 4.35 4.43 1o6eA1 LEU 117 HB2 -0.23 -0.03 -0.04 -0.04 1.64 1.31 1o6eA1 LEU 117 HB3 -0.19 0.01 0.08 -0.04 1.64 1.51 1o6eA1 LEU 117 HG -0.59 -0.01 -0.25 -0.04 1.64 0.76 1o6eA1 LEU 117 HD13 -0.52 0.03 -0.08 -0.04 0.93 0.32 1o6eA1 LEU 117 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.20 1o6eA1 ALA 118 H -0.29 0.63 0.33 -0.55 8.40 8.53 1o6eA1 ALA 118 HA -0.11 0.13 0.85 -0.75 4.34 4.46 1o6eA1 ALA 118 HB3 -0.35 0.01 0.00 -0.04 1.41 1.04 1o6eA1 SER 119 H -0.09 0.26 0.17 -0.55 8.46 8.25 1o6eA1 SER 119 HA 0.04 0.16 0.92 -0.75 4.49 4.86 1o6eA1 SER 119 HB2 -0.07 0.01 -0.08 -0.04 3.95 3.77 1o6eA1 SER 119 HB3 0.08 -0.04 -0.23 -0.04 3.93 3.71 1o6eA1 LEU 120 H 0.01 0.84 0.35 -0.55 8.37 9.03 1o6eA1 LEU 120 HA -0.12 0.08 0.68 -0.75 4.35 4.24 1o6eA1 LEU 120 HB2 0.05 0.02 0.24 -0.04 1.64 1.91 1o6eA1 LEU 120 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 1o6eA1 LEU 120 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1o6eA1 LEU 120 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.82 1o6eA1 LEU 120 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 1o6eA1 HIS 121 H -0.04 0.20 0.21 -0.55 8.41 8.24 1o6eA1 HIS 121 HA 0.10 0.19 0.92 -0.75 4.63 5.08 1o6eA1 HIS 121 HB2 0.03 -0.01 0.03 -0.04 3.26 3.28 1o6eA1 HIS 121 HB3 0.04 0.07 0.06 -0.04 3.20 3.32 1o6eA1 HIS 121 HD2 0.03 -0.02 0.02 -0.04 6.97 6.95 1o6eA1 HIS 121 HE1 0.08 -0.04 -0.11 -0.04 7.75 7.63 1o6eA1 PRO 122 HA 0.04 0.04 0.46 -0.51 4.44 4.47 1o6eA1 PRO 122 HB2 0.05 0.13 0.04 -0.04 2.28 2.46 1o6eA1 PRO 122 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 1o6eA1 PRO 122 HG2 0.11 -0.15 0.10 -0.04 2.03 2.05 1o6eA1 PRO 122 HG3 0.11 0.07 -0.02 -0.04 2.03 2.15 1o6eA1 PRO 122 HD2 0.14 0.10 0.21 -0.04 3.68 4.09 1o6eA1 PRO 122 HD3 0.23 0.21 0.14 -0.04 3.65 4.18 1o6eA1 ASP 123 H 0.02 0.07 0.16 -0.55 8.40 8.10 1o6eA1 ASP 123 HA 0.02 0.09 0.41 -0.75 4.63 4.39 1o6eA1 ASP 123 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 1o6eA1 ASP 123 HB3 0.01 -0.08 0.14 -0.04 2.70 2.73 1o6eA1 ILE 124 H 0.01 0.05 -0.04 -0.55 8.25 7.72 1o6eA1 ILE 124 HA 0.01 0.20 0.71 -0.75 4.18 4.34 1o6eA1 ILE 124 HB 0.01 -0.03 -0.05 -0.04 1.89 1.77 1o6eA1 ILE 124 HG12 0.00 0.16 -0.03 -0.04 1.49 1.59 1o6eA1 ILE 124 HG13 0.00 -0.02 0.08 -0.04 1.21 1.23 1o6eA1 ILE 124 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 1o6eA1 ILE 124 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1o6eA1 PRO 125 HA 0.01 -0.03 0.46 -0.51 4.44 4.37 1o6eA1 PRO 125 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 1o6eA1 PRO 125 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1o6eA1 PRO 125 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1o6eA1 PRO 125 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1o6eA1 PRO 125 HD2 0.00 0.09 0.19 -0.04 3.68 3.91 1o6eA1 PRO 125 HD3 -0.00 0.20 0.15 -0.04 3.65 3.96 1o6eA1 GLN 126 H 0.03 0.00 0.26 -0.55 8.47 8.22 1o6eA1 GLN 126 HA 0.02 0.24 0.96 -0.75 4.36 4.83 1o6eA1 GLN 126 HB2 0.05 -0.01 0.19 -0.04 2.15 2.34 1o6eA1 GLN 126 HB3 0.05 0.01 -0.05 -0.04 2.02 1.99 1o6eA1 GLN 126 HG2 0.02 0.01 -0.01 -0.04 2.40 2.39 1o6eA1 GLN 126 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1o6eA1 GLN 126 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1o6eA1 GLN 126 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.58 1o6eA1 THR 127 H 0.04 0.04 0.06 -0.55 8.28 7.86 1o6eA1 THR 127 HA 0.02 0.30 0.75 -0.75 4.39 4.70 1o6eA1 THR 127 HB 0.03 -0.05 0.19 -0.04 4.32 4.46 1o6eA1 THR 127 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 1o6eA1 THR 128 H 0.01 0.23 -0.11 -0.55 8.28 7.86 1o6eA1 THR 128 HA -0.01 0.10 0.71 -0.75 4.39 4.44 1o6eA1 THR 128 HB -0.00 0.04 0.22 -0.04 4.32 4.53 1o6eA1 THR 128 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 1o6eA1 ALA 129 H -0.01 0.70 0.11 -0.55 8.40 8.65 1o6eA1 ALA 129 HA -0.01 0.05 0.15 -0.75 4.34 3.78 1o6eA1 ALA 129 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1o6eA1 ASP 130 H -0.01 1.05 -0.70 -0.55 8.40 8.20 1o6eA1 ASP 130 HA -0.01 -0.04 0.22 -0.75 4.63 4.05 1o6eA1 ASP 130 HB2 -0.01 0.05 -0.17 -0.04 2.71 2.55 1o6eA1 ASP 130 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.83 1o6eA1 GLY 131 H -0.02 -0.59 -0.82 -0.55 8.43 6.46 1o6eA1 GLY 131 HA2 -0.02 0.09 0.50 -0.51 4.01 4.07 1o6eA1 GLY 131 HA3 -0.02 0.11 0.20 -0.51 4.01 3.79 1o6eA1 GLY 132 H -0.02 -0.35 -0.18 -0.55 8.43 7.34 1o6eA1 GLY 132 HA2 -0.02 0.03 0.22 -0.51 4.01 3.73 1o6eA1 GLY 132 HA3 -0.03 0.19 0.59 -0.51 4.01 4.26 1o6eA1 LYS 133 H -0.02 0.09 0.15 -0.55 8.42 8.08 1o6eA1 LYS 133 HA -0.01 0.03 0.73 -0.75 4.32 4.31 1o6eA1 LYS 133 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1o6eA1 LYS 133 HB3 -0.01 0.09 0.04 -0.04 1.79 1.88 1o6eA1 LYS 133 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 1o6eA1 LYS 133 HG3 -0.01 -0.10 -0.00 -0.04 1.46 1.31 1o6eA1 LYS 133 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 1o6eA1 LYS 133 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1o6eA1 LYS 133 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1o6eA1 LYS 133 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1o6eA1 LEU 134 H 0.02 -0.01 0.09 -0.55 8.37 7.93 1o6eA1 LEU 134 HA -0.06 0.18 0.76 -0.75 4.35 4.48 1o6eA1 LEU 134 HB2 0.04 0.15 0.16 -0.04 1.64 1.94 1o6eA1 LEU 134 HB3 0.10 -0.14 0.15 -0.04 1.64 1.71 1o6eA1 LEU 134 HG 0.27 0.06 -0.17 -0.04 1.64 1.76 1o6eA1 LEU 134 HD13 -0.16 0.02 0.02 -0.04 0.93 0.77 1o6eA1 LEU 134 HD23 0.27 -0.01 -0.04 -0.04 0.89 1.07 1o6eA1 SER 135 H -0.17 0.33 0.24 -0.55 8.46 8.31 1o6eA1 SER 135 HA 0.25 0.26 0.63 -0.75 4.49 4.87 1o6eA1 SER 135 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.78 1o6eA1 SER 135 HB3 0.14 -0.01 -0.13 -0.04 3.93 3.89 1o6eA1 PHE 136 H 0.23 0.66 0.26 -0.55 8.34 8.95 1o6eA1 PHE 136 HA -0.13 0.21 1.01 -0.75 4.62 4.96 1o6eA1 PHE 136 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.17 1o6eA1 PHE 136 HB3 -0.02 0.09 -0.02 -0.04 3.06 3.07 1o6eA1 PHE 136 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.14 1o6eA1 PHE 136 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1o6eA1 PHE 136 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.19 1o6eA1 PHE 137 H -0.06 0.22 0.12 -0.55 8.34 8.07 1o6eA1 PHE 137 HA -0.05 0.09 0.65 -0.75 4.62 4.56 1o6eA1 PHE 137 HB2 -0.04 0.05 0.18 -0.04 3.15 3.30 1o6eA1 PHE 137 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.97 1o6eA1 PHE 137 HD2 -0.06 0.02 -0.13 -0.04 7.28 7.07 1o6eA1 PHE 137 HE2 -0.04 0.00 -0.13 -0.04 7.38 7.17 1o6eA1 PHE 137 HZ -0.03 -0.07 -0.15 -0.04 7.32 7.04 1o6eA1 ASP 138 H 0.05 0.26 0.34 -0.55 8.40 8.49 1o6eA1 ASP 138 HA 0.10 0.25 1.02 -0.75 4.63 5.25 1o6eA1 ASP 138 HB2 0.12 -0.00 0.05 -0.04 2.71 2.84 1o6eA1 ASP 138 HB3 0.08 -0.02 -0.02 -0.04 2.70 2.69 1o6eA1 HIS 139 H -0.14 0.26 0.22 -0.55 8.41 8.20 1o6eA1 HIS 139 HA -0.04 0.09 0.35 -0.75 4.63 4.27 1o6eA1 HIS 139 HB2 -0.05 0.32 0.15 -0.04 3.26 3.64 1o6eA1 HIS 139 HB3 -0.02 0.18 -0.14 -0.04 3.20 3.19 1o6eA1 HIS 139 HD2 -0.10 -0.02 -0.75 -0.04 6.97 6.06 1o6eA1 HIS 139 HE1 0.07 0.02 -0.13 -0.04 7.75 7.67 1o6eA1 VAL 140 H 0.02 0.47 0.23 -0.55 8.24 8.41 1o6eA1 VAL 140 HA -0.16 0.31 1.07 -0.75 4.13 4.60 1o6eA1 VAL 140 HB -0.13 -0.03 0.03 -0.04 2.12 1.95 1o6eA1 VAL 140 HG13 -0.17 -0.01 -0.25 -0.04 0.97 0.50 1o6eA1 VAL 140 HG23 -0.21 -0.02 -0.15 -0.04 0.95 0.53 1o6eA1 SER 141 H -0.17 0.58 0.30 -0.55 8.46 8.63 1o6eA1 SER 141 HA -0.15 0.38 1.04 -0.75 4.49 5.00 1o6eA1 SER 141 HB2 -0.88 0.02 -0.10 -0.04 3.95 2.94 1o6eA1 SER 141 HB3 -0.42 -0.11 -0.17 -0.04 3.93 3.19 1o6eA1 ILE 142 H -0.20 0.50 0.35 -0.55 8.25 8.35 1o6eA1 ILE 142 HA -0.12 0.36 0.78 -0.75 4.18 4.46 1o6eA1 ILE 142 HB -0.10 0.14 0.01 -0.04 1.89 1.90 1o6eA1 ILE 142 HG12 -0.20 0.13 0.13 -0.04 1.49 1.51 1o6eA1 ILE 142 HG13 -0.26 -0.16 0.17 -0.04 1.21 0.91 1o6eA1 ILE 142 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1o6eA1 ILE 142 HD13 -0.26 -0.01 -0.11 -0.04 0.88 0.46 1o6eA1 CYS 143 H -0.08 0.58 -0.05 -0.55 8.50 8.40 1o6eA1 CYS 143 HA -0.11 0.16 0.71 -0.75 4.58 4.60 1o6eA1 CYS 143 HB2 0.01 -0.09 0.01 -0.04 2.97 2.85 1o6eA1 CYS 143 HB3 -0.07 -0.03 -0.31 -0.04 2.97 2.51 1o6eA1 ALA 144 H 0.02 0.11 0.07 -0.55 8.40 8.05 1o6eA1 ALA 144 HA 0.05 0.30 0.50 -0.75 4.34 4.43 1o6eA1 ALA 144 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1o6eA1 LEU 145 H 0.03 0.06 -0.24 -0.55 8.37 7.68 1o6eA1 LEU 145 HA 0.03 0.03 0.41 -0.75 4.35 4.06 1o6eA1 LEU 145 HB2 0.04 0.14 -0.19 -0.04 1.64 1.59 1o6eA1 LEU 145 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 1o6eA1 LEU 145 HG 0.03 0.21 -0.21 -0.04 1.64 1.62 1o6eA1 LEU 145 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1o6eA1 LEU 145 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1o6eA1 GLY 146 H 0.01 0.06 -0.05 -0.55 8.43 7.91 1o6eA1 GLY 146 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 1o6eA1 GLY 146 HA3 0.00 0.16 0.32 -0.51 4.01 3.98 1o6eA1 ARG 147 H 0.02 0.06 0.18 -0.55 8.46 8.18 1o6eA1 ARG 147 HA 0.02 0.15 0.57 -0.75 4.34 4.33 1o6eA1 ARG 147 HB2 0.01 -0.02 0.08 -0.04 1.90 1.94 1o6eA1 ARG 147 HB3 0.02 -0.04 0.10 -0.04 1.80 1.84 1o6eA1 ARG 147 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 1o6eA1 ARG 147 HG3 0.03 -0.04 0.03 -0.04 1.67 1.66 1o6eA1 ARG 147 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.17 1o6eA1 ARG 147 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1o6eA1 ARG 148 H 0.00 -0.03 -0.08 -0.55 8.46 7.80 1o6eA1 ARG 148 HA -0.01 0.11 0.73 -0.75 4.34 4.42 1o6eA1 ARG 148 HB2 -0.02 0.05 0.11 -0.04 1.90 2.00 1o6eA1 ARG 148 HB3 -0.02 0.05 0.16 -0.04 1.80 1.94 1o6eA1 ARG 148 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1o6eA1 ARG 148 HG3 -0.01 -0.16 0.01 -0.04 1.67 1.47 1o6eA1 ARG 148 HD2 -0.04 0.00 0.07 -0.04 3.22 3.22 1o6eA1 ARG 148 HD3 -0.03 0.01 0.11 -0.04 3.22 3.27 1o6eA1 ARG 149 H -0.02 0.20 0.12 -0.55 8.46 8.21 1o6eA1 ARG 149 HA 0.00 0.14 0.72 -0.75 4.34 4.45 1o6eA1 ARG 149 HB2 -0.02 0.24 0.06 -0.04 1.90 2.14 1o6eA1 ARG 149 HB3 -0.01 -0.10 0.11 -0.04 1.80 1.76 1o6eA1 ARG 149 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1o6eA1 ARG 149 HG3 -0.01 0.10 -0.05 -0.04 1.67 1.67 1o6eA1 ARG 149 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1o6eA1 ARG 149 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1o6eA1 GLY 150 H 0.01 0.14 0.14 -0.55 8.43 8.17 1o6eA1 GLY 150 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1o6eA1 GLY 150 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1o6eA1 THR 151 H 0.01 -0.04 -1.04 -0.55 8.28 6.67 1o6eA1 THR 151 HA 0.00 0.56 0.34 -0.75 4.39 4.54 1o6eA1 THR 151 HB 0.00 -0.02 -0.04 -0.04 4.32 4.22 1o6eA1 THR 151 HG23 -0.04 -0.02 0.10 -0.04 1.22 1.23 1o6eA1 THR 152 H 0.04 -0.08 -0.46 -0.55 8.28 7.22 1o6eA1 THR 152 HA 0.03 -0.04 0.24 -0.75 4.39 3.86 1o6eA1 THR 152 HB 0.05 -0.13 -0.04 -0.04 4.32 4.17 1o6eA1 THR 152 HG23 0.10 -0.01 -0.39 -0.04 1.22 0.87 1o6eA1 ALA 153 H -0.04 0.28 0.27 -0.55 8.40 8.37 1o6eA1 ALA 153 HA -0.04 0.11 0.70 -0.75 4.34 4.36 1o6eA1 ALA 153 HB3 -0.29 0.02 -0.01 -0.04 1.41 1.08 1o6eA1 VAL 154 H -0.13 0.71 0.38 -0.55 8.24 8.65 1o6eA1 VAL 154 HA 0.10 0.11 0.95 -0.75 4.13 4.54 1o6eA1 VAL 154 HB 0.14 0.02 0.09 -0.04 2.12 2.32 1o6eA1 VAL 154 HG13 -0.30 -0.02 -0.15 -0.04 0.97 0.46 1o6eA1 VAL 154 HG23 -0.31 0.00 -0.17 -0.04 0.95 0.43 1o6eA1 TYR 155 H 0.58 0.17 0.15 -0.55 8.29 8.64 1o6eA1 TYR 155 HA 0.15 0.45 1.03 -0.75 4.56 5.44 1o6eA1 TYR 155 HB2 0.39 0.01 0.09 -0.04 3.06 3.50 1o6eA1 TYR 155 HB3 0.17 -0.07 -0.00 -0.04 2.98 3.04 1o6eA1 TYR 155 HD2 -0.47 -0.02 -0.15 -0.04 7.15 6.47 1o6eA1 TYR 155 HE2 -0.22 0.02 -0.14 -0.04 6.85 6.48 1o6eA1 GLY 156 H 0.34 0.42 0.31 -0.55 8.43 8.95 1o6eA1 GLY 156 HA2 0.46 0.10 0.51 -0.51 4.01 4.57 1o6eA1 GLY 156 HA3 0.53 0.03 0.28 -0.51 4.01 4.34 1o6eA1 THR 157 H 0.34 0.12 0.17 -0.55 8.28 8.36 1o6eA1 THR 157 HA 0.12 0.24 0.79 -0.75 4.39 4.78 1o6eA1 THR 157 HB 0.07 0.01 0.06 -0.04 4.32 4.42 1o6eA1 THR 157 HG23 0.08 0.00 0.08 -0.04 1.22 1.34 1o6eA1 ASP 158 H 0.36 0.09 0.12 -0.55 8.40 8.42 1o6eA1 ASP 158 HA 0.42 0.28 0.94 -0.75 4.63 5.51 1o6eA1 ASP 158 HB2 0.18 -0.00 0.08 -0.04 2.71 2.92 1o6eA1 ASP 158 HB3 0.16 0.11 -0.03 -0.04 2.70 2.91 1o6eA1 LEU 159 H 0.11 0.27 0.09 -0.55 8.37 8.30 1o6eA1 LEU 159 HA 0.06 0.09 0.26 -0.75 4.35 4.00 1o6eA1 LEU 159 HB2 -0.16 -0.00 0.10 -0.04 1.64 1.54 1o6eA1 LEU 159 HB3 -0.11 0.06 -0.10 -0.04 1.64 1.45 1o6eA1 LEU 159 HG -1.84 -0.01 -0.02 -0.04 1.64 -0.28 1o6eA1 LEU 159 HD13 -0.47 0.03 -0.07 -0.04 0.93 0.38 1o6eA1 LEU 159 HD23 -0.15 0.02 -0.12 -0.04 0.89 0.59 1o6eA1 ALA 160 H 0.09 0.09 -0.19 -0.55 8.40 7.84 1o6eA1 ALA 160 HA 0.04 0.10 0.30 -0.75 4.34 4.03 1o6eA1 ALA 160 HB3 0.10 0.00 0.04 -0.04 1.41 1.51 1o6eA1 TRP 161 H 0.33 0.07 -0.20 -0.55 7.97 7.62 1o6eA1 TRP 161 HA -0.03 0.09 0.42 -0.75 4.62 4.35 1o6eA1 TRP 161 HB2 0.05 -0.04 0.09 -0.04 3.23 3.29 1o6eA1 TRP 161 HB3 0.11 0.00 0.11 -0.04 3.23 3.41 1o6eA1 TRP 161 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.15 1o6eA1 TRP 161 HE1 -0.04 0.04 0.00 -0.04 10.20 10.16 1o6eA1 TRP 161 HE3 0.21 -0.12 -0.04 -0.04 7.59 7.60 1o6eA1 TRP 161 HZ2 0.04 0.06 -0.02 -0.04 7.44 7.47 1o6eA1 TRP 161 HZ3 0.27 0.05 0.10 -0.04 7.13 7.51 1o6eA1 TRP 161 HH2 0.40 0.02 -0.01 -0.04 7.19 7.56 1o6eA1 VAL 162 H 0.31 0.41 -0.11 -0.55 8.24 8.30 1o6eA1 VAL 162 HA 0.01 0.05 0.27 -0.75 4.13 3.70 1o6eA1 VAL 162 HB 0.19 -0.06 -0.05 -0.04 2.12 2.16 1o6eA1 VAL 162 HG13 0.20 0.01 -0.34 -0.04 0.97 0.80 1o6eA1 VAL 162 HG23 0.42 0.08 -0.27 -0.04 0.95 1.14 1o6eA1 LEU 163 H 0.07 0.89 -0.19 -0.55 8.37 8.59 1o6eA1 LEU 163 HA 0.39 0.10 0.53 -0.75 4.35 4.61 1o6eA1 LEU 163 HB2 0.01 0.11 -0.02 -0.04 1.64 1.70 1o6eA1 LEU 163 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 1o6eA1 LEU 163 HG 0.10 -0.07 -0.14 -0.04 1.64 1.49 1o6eA1 LEU 163 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1o6eA1 LEU 163 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1o6eA1 LYS 164 H -0.16 0.29 -0.37 -0.55 8.42 7.63 1o6eA1 LYS 164 HA -0.09 0.07 0.45 -0.75 4.32 3.99 1o6eA1 LYS 164 HB2 -0.12 -0.02 0.11 -0.04 1.87 1.80 1o6eA1 LYS 164 HB3 -0.44 0.18 0.17 -0.04 1.79 1.66 1o6eA1 LYS 164 HG2 -0.15 -0.07 -0.03 -0.04 1.46 1.17 1o6eA1 LYS 164 HG3 -0.32 0.03 -0.32 -0.04 1.46 0.81 1o6eA1 LYS 164 HD2 -0.10 0.08 0.11 -0.04 1.69 1.74 1o6eA1 LYS 164 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 1o6eA1 LYS 164 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.82 1o6eA1 LYS 164 HE3 -0.09 0.01 -0.07 -0.04 2.99 2.80 1o6eA1 HIS 165 H -0.56 0.24 -0.24 -0.55 8.41 7.30 1o6eA1 HIS 165 HA -0.33 -0.03 0.30 -0.75 4.63 3.81 1o6eA1 HIS 165 HB2 -1.04 0.11 -0.04 -0.04 3.26 2.25 1o6eA1 HIS 165 HB3 -0.60 -0.04 0.09 -0.04 3.20 2.61 1o6eA1 HIS 165 HD2 -0.37 0.01 0.04 -0.04 6.97 6.61 1o6eA1 HIS 165 HE1 -3.00 -0.12 -0.09 -0.04 7.75 4.49 1o6eA1 PHE 166 H -0.04 0.20 -1.05 -0.55 8.34 6.90 1o6eA1 PHE 166 HA 0.15 0.39 0.93 -0.75 4.62 5.34 1o6eA1 PHE 166 HB2 0.01 0.05 0.09 -0.04 3.15 3.25 1o6eA1 PHE 166 HB3 0.31 -0.10 -0.07 -0.04 3.06 3.16 1o6eA1 PHE 166 HD2 0.30 0.16 -0.08 -0.04 7.28 7.62 1o6eA1 PHE 166 HE2 0.14 0.06 -0.12 -0.04 7.38 7.42 1o6eA1 PHE 166 HZ -0.09 0.17 -0.30 -0.04 7.32 7.07 1o6eA1 SER 167 H 0.11 0.59 0.23 -0.55 8.46 8.84 1o6eA1 SER 167 HA 0.03 0.07 0.43 -0.75 4.49 4.26 1o6eA1 SER 167 HB2 0.04 -0.21 0.23 -0.04 3.95 3.98 1o6eA1 SER 167 HB3 0.02 -0.06 0.07 -0.04 3.93 3.91 1o6eA1 ASP 168 H 0.08 0.17 0.04 -0.55 8.40 8.14 1o6eA1 ASP 168 HA 0.03 0.01 0.24 -0.75 4.63 4.16 1o6eA1 ASP 168 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 1o6eA1 ASP 168 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1o6eA1 LEU 169 H 0.15 0.39 -1.13 -0.55 8.37 7.24 1o6eA1 LEU 169 HA 0.07 -0.06 0.65 -0.75 4.35 4.25 1o6eA1 LEU 169 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.48 1o6eA1 LEU 169 HB3 0.02 0.36 0.04 -0.04 1.64 2.01 1o6eA1 LEU 169 HG -0.23 0.01 -0.40 -0.04 1.64 0.98 1o6eA1 LEU 169 HD13 -0.45 -0.07 -0.02 -0.04 0.93 0.35 1o6eA1 LEU 169 HD23 -0.75 0.01 -0.09 -0.04 0.89 0.02 1o6eA1 GLU 170 H -0.05 0.05 0.19 -0.55 8.60 8.24 1o6eA1 GLU 170 HA -0.03 0.24 0.57 -0.75 4.29 4.31 1o6eA1 GLU 170 HB2 -0.06 -0.12 0.19 -0.04 2.09 2.06 1o6eA1 GLU 170 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 1o6eA1 GLU 170 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1o6eA1 GLU 170 HG3 -0.01 0.14 0.08 -0.04 2.34 2.52 1o6eA1 PRO 171 HA -0.07 0.10 0.38 -0.51 4.44 4.34 1o6eA1 PRO 171 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.22 1o6eA1 PRO 171 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1o6eA1 PRO 171 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 1o6eA1 PRO 171 HG3 -0.03 0.18 0.14 -0.04 2.03 2.28 1o6eA1 PRO 171 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 1o6eA1 PRO 171 HD3 -0.03 0.36 0.35 -0.04 3.65 4.30 1o6eA1 SER 172 H -0.06 0.11 -0.38 -0.55 8.46 7.58 1o6eA1 SER 172 HA -0.05 0.08 0.36 -0.75 4.49 4.13 1o6eA1 SER 172 HB2 -0.05 0.03 -0.02 -0.04 3.95 3.87 1o6eA1 SER 172 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1o6eA1 ILE 173 H -0.13 0.36 -0.13 -0.55 8.25 7.80 1o6eA1 ILE 173 HA -0.19 0.11 0.56 -0.75 4.18 3.90 1o6eA1 ILE 173 HB -0.33 0.08 0.05 -0.04 1.89 1.65 1o6eA1 ILE 173 HG12 -0.08 0.13 0.06 -0.04 1.49 1.56 1o6eA1 ILE 173 HG13 -0.08 -0.03 0.00 -0.04 1.21 1.06 1o6eA1 ILE 173 HG23 -0.56 -0.00 -0.07 -0.04 0.93 0.25 1o6eA1 ILE 173 HD13 -0.09 -0.06 0.13 -0.04 0.88 0.82 1o6eA1 ALA 174 H -0.22 0.35 -0.08 -0.55 8.40 7.91 1o6eA1 ALA 174 HA -0.25 0.03 0.31 -0.75 4.34 3.67 1o6eA1 ALA 174 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.25 1o6eA1 ALA 175 H -0.10 0.65 -0.24 -0.55 8.40 8.16 1o6eA1 ALA 175 HA -0.06 0.01 0.36 -0.75 4.34 3.89 1o6eA1 ALA 175 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 1o6eA1 GLN 176 H -0.10 0.30 -0.32 -0.55 8.47 7.80 1o6eA1 GLN 176 HA -0.03 0.06 0.53 -0.75 4.36 4.16 1o6eA1 GLN 176 HB2 -0.04 0.07 0.14 -0.04 2.15 2.27 1o6eA1 GLN 176 HB3 -0.08 0.08 0.14 -0.04 2.02 2.11 1o6eA1 GLN 176 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1o6eA1 GLN 176 HG3 0.03 -0.06 -0.03 -0.04 2.39 2.28 1o6eA1 GLN 176 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1o6eA1 GLN 176 HE22 0.02 -0.04 0.04 -0.04 7.69 7.66 1o6eA1 ILE 177 H -0.18 0.75 -0.02 -0.55 8.25 8.24 1o6eA1 ILE 177 HA 0.05 0.03 0.43 -0.75 4.18 3.93 1o6eA1 ILE 177 HB -0.50 0.13 0.00 -0.04 1.89 1.48 1o6eA1 ILE 177 HG12 0.32 -0.05 -0.11 -0.04 1.49 1.61 1o6eA1 ILE 177 HG13 0.22 0.02 -0.06 -0.04 1.21 1.35 1o6eA1 ILE 177 HG23 -0.13 0.08 -0.05 -0.04 0.93 0.79 1o6eA1 ILE 177 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.60 1o6eA1 GLU 178 H -0.07 0.49 -0.36 -0.55 8.60 8.11 1o6eA1 GLU 178 HA -0.09 -0.02 0.33 -0.75 4.29 3.76 1o6eA1 GLU 178 HB2 -0.04 0.23 0.03 -0.04 2.09 2.27 1o6eA1 GLU 178 HB3 -0.04 -0.09 0.07 -0.04 1.99 1.89 1o6eA1 GLU 178 HG2 -0.06 -0.16 -0.08 -0.04 2.34 2.01 1o6eA1 GLU 178 HG3 -0.06 0.42 0.02 -0.04 2.34 2.68 1o6eA1 ASN 179 H -0.04 0.42 -0.73 -0.55 8.53 7.64 1o6eA1 ASN 179 HA -0.05 0.10 0.81 -0.75 4.76 4.87 1o6eA1 ASN 179 HB2 -0.01 0.23 0.15 -0.04 2.88 3.20 1o6eA1 ASN 179 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.72 1o6eA1 ASN 179 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.94 1o6eA1 ASN 179 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.63 1o6eA1 ASP 180 H -0.02 0.35 0.09 -0.55 8.40 8.28 1o6eA1 ASP 180 HA -0.02 0.03 0.47 -0.75 4.63 4.35 1o6eA1 ASP 180 HB2 0.15 0.09 0.11 -0.04 2.71 3.02 1o6eA1 ASP 180 HB3 0.15 0.11 0.16 -0.04 2.70 3.08 1o6eA1 ALA 181 H -0.29 0.21 -0.57 -0.55 8.40 7.20 1o6eA1 ALA 181 HA -0.91 0.09 0.41 -0.75 4.34 3.18 1o6eA1 ALA 181 HB3 -0.31 0.05 -0.02 -0.04 1.41 1.08 1o6eA1 ASN 182 H -0.11 0.22 -0.12 -0.55 8.53 7.98 1o6eA1 ASN 182 HA -0.02 0.06 0.43 -0.75 4.76 4.47 1o6eA1 ASN 182 HB2 -0.04 0.07 0.18 -0.04 2.88 3.06 1o6eA1 ASN 182 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 1o6eA1 ASN 182 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 1o6eA1 ASN 182 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1o6eA1 ALA 183 H -0.08 0.53 -0.25 -0.55 8.40 8.05 1o6eA1 ALA 183 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1o6eA1 ALA 183 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1o6eA1 ALA 184 H -0.10 0.61 -0.14 -0.55 8.40 8.22 1o6eA1 ALA 184 HA 0.00 -0.01 0.40 -0.75 4.34 3.99 1o6eA1 ALA 184 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1o6eA1 LYS 185 H -0.04 0.30 -0.58 -0.55 8.42 7.55 1o6eA1 LYS 185 HA 0.01 -0.02 0.26 -0.75 4.32 3.82 1o6eA1 LYS 185 HB2 -0.01 0.31 0.10 -0.04 1.87 2.23 1o6eA1 LYS 185 HB3 0.00 -0.08 0.16 -0.04 1.79 1.83 1o6eA1 LYS 185 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 1o6eA1 LYS 185 HG3 -0.01 0.42 0.07 -0.04 1.46 1.89 1o6eA1 LYS 185 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1o6eA1 LYS 185 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1o6eA1 LYS 185 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 1o6eA1 LYS 185 HE3 0.10 -0.04 -0.15 -0.04 2.99 2.86 1o6eA1 ARG 186 H 0.00 0.26 -1.23 -0.55 8.46 6.94 1o6eA1 ARG 186 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1o6eA1 ARG 186 HB2 0.01 -0.10 0.07 -0.04 1.90 1.83 1o6eA1 ARG 186 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 1o6eA1 ARG 186 HG2 0.01 0.16 0.08 -0.04 1.67 1.87 1o6eA1 ARG 186 HG3 0.01 -0.10 0.06 -0.04 1.67 1.60 1o6eA1 ARG 186 HD2 0.00 0.16 0.08 -0.04 3.22 3.42 1o6eA1 ARG 186 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1o6eA1 HIS 194 HA 0.01 -0.10 0.19 -0.75 4.63 3.98 1o6eA1 HIS 194 HB2 0.00 -0.00 0.07 -0.04 3.26 3.29 1o6eA1 HIS 194 HB3 0.01 0.17 0.12 -0.04 3.20 3.46 1o6eA1 HIS 194 HD2 -0.01 0.06 0.06 -0.04 6.97 7.04 1o6eA1 HIS 194 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 1o6eA1 PRO 195 HA 0.07 -0.00 0.35 -0.51 4.44 4.36 1o6eA1 PRO 195 HB2 0.08 -0.20 0.07 -0.04 2.28 2.19 1o6eA1 PRO 195 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1o6eA1 PRO 195 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 1o6eA1 PRO 195 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1o6eA1 PRO 195 HD2 0.06 0.05 0.11 -0.04 3.68 3.86 1o6eA1 PRO 195 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1o6eA1 LEU 196 H 0.11 -0.06 -0.19 -0.55 8.37 7.68 1o6eA1 LEU 196 HA 0.09 0.21 0.32 -0.75 4.35 4.22 1o6eA1 LEU 196 HB2 0.13 -0.10 -0.13 -0.04 1.64 1.49 1o6eA1 LEU 196 HB3 0.17 -0.12 0.08 -0.04 1.64 1.73 1o6eA1 LEU 196 HG 0.15 0.54 0.41 -0.04 1.64 2.70 1o6eA1 LEU 196 HD13 0.27 -0.08 -0.08 -0.04 0.93 1.00 1o6eA1 LEU 196 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.01 1o6eA1 PRO 197 HA 0.06 0.02 0.37 -0.51 4.44 4.38 1o6eA1 PRO 197 HB2 0.03 0.01 0.17 -0.04 2.28 2.45 1o6eA1 PRO 197 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 1o6eA1 PRO 197 HG2 -0.01 0.08 0.05 -0.04 2.03 2.10 1o6eA1 PRO 197 HG3 0.07 0.04 0.09 -0.04 2.03 2.18 1o6eA1 PRO 197 HD2 0.00 0.21 0.04 -0.04 3.68 3.90 1o6eA1 PRO 197 HD3 0.08 0.20 0.11 -0.04 3.65 3.99 1o6eA1 LEU 198 H 0.06 0.34 0.46 -0.55 8.37 8.69 1o6eA1 LEU 198 HA 0.09 0.08 0.33 -0.75 4.35 4.10 1o6eA1 LEU 198 HB2 0.03 -0.07 0.10 -0.04 1.64 1.66 1o6eA1 LEU 198 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 1o6eA1 LEU 198 HG 0.05 0.06 0.14 -0.04 1.64 1.85 1o6eA1 LEU 198 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1o6eA1 LEU 198 HD23 0.05 0.02 0.05 -0.04 0.89 0.98 1o6eA1 THR 199 H 0.04 0.05 -0.38 -0.55 8.28 7.44 1o6eA1 THR 199 HA 0.03 0.10 0.46 -0.75 4.39 4.23 1o6eA1 THR 199 HB 0.02 0.02 0.06 -0.04 4.32 4.39 1o6eA1 THR 199 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 1o6eA1 LYS 200 H 0.05 0.23 -0.07 -0.55 8.42 8.08 1o6eA1 LYS 200 HA 0.04 0.05 0.49 -0.75 4.32 4.15 1o6eA1 LYS 200 HB2 0.03 -0.05 0.17 -0.04 1.87 1.99 1o6eA1 LYS 200 HB3 0.04 0.06 -0.04 -0.04 1.79 1.81 1o6eA1 LYS 200 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1o6eA1 LYS 200 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1o6eA1 LYS 200 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1o6eA1 LYS 200 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1o6eA1 LYS 200 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1o6eA1 LYS 200 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 1o6eA1 LEU 201 H 0.09 0.50 -0.23 -0.55 8.37 8.19 1o6eA1 LEU 201 HA 0.15 0.07 0.35 -0.75 4.35 4.16 1o6eA1 LEU 201 HB2 0.17 0.10 0.02 -0.04 1.64 1.88 1o6eA1 LEU 201 HB3 0.39 0.01 -0.09 -0.04 1.64 1.90 1o6eA1 LEU 201 HG 0.15 0.04 -0.40 -0.04 1.64 1.38 1o6eA1 LEU 201 HD13 0.36 -0.00 -0.14 -0.04 0.93 1.10 1o6eA1 LEU 201 HD23 0.18 0.00 -0.14 -0.04 0.89 0.89 1o6eA1 ILE 202 H 0.07 0.51 -0.15 -0.55 8.25 8.13 1o6eA1 ILE 202 HA 0.05 0.07 0.47 -0.75 4.18 4.02 1o6eA1 ILE 202 HB 0.03 0.08 0.22 -0.04 1.89 2.17 1o6eA1 ILE 202 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.40 1o6eA1 ILE 202 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 1o6eA1 ILE 202 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1o6eA1 ILE 202 HD13 -0.00 0.13 0.03 -0.04 0.88 1.00 1o6eA1 ALA 203 H 0.05 0.49 -0.14 -0.55 8.40 8.26 1o6eA1 ALA 203 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1o6eA1 ALA 203 HB3 0.03 0.05 0.11 -0.04 1.41 1.57 1o6eA1 LYS 204 H 0.09 0.43 -0.31 -0.55 8.42 8.07 1o6eA1 LYS 204 HA 0.07 0.01 0.44 -0.75 4.32 4.08 1o6eA1 LYS 204 HB2 0.13 0.14 0.13 -0.04 1.87 2.23 1o6eA1 LYS 204 HB3 0.10 -0.06 -0.00 -0.04 1.79 1.79 1o6eA1 LYS 204 HG2 0.06 0.18 0.07 -0.04 1.46 1.73 1o6eA1 LYS 204 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.44 1o6eA1 LYS 204 HD2 0.07 -0.03 0.05 -0.04 1.69 1.74 1o6eA1 LYS 204 HD3 0.06 -0.06 0.02 -0.04 1.68 1.66 1o6eA1 LYS 204 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1o6eA1 LYS 204 HE3 0.05 0.09 -0.00 -0.04 2.99 3.08 1o6eA1 ALA 205 H 0.13 0.38 -0.36 -0.55 8.40 8.00 1o6eA1 ALA 205 HA 0.17 0.05 0.52 -0.75 4.34 4.33 1o6eA1 ALA 205 HB3 0.14 0.03 0.12 -0.04 1.41 1.66 1o6eA1 ILE 206 H 0.09 0.46 -0.16 -0.55 8.25 8.08 1o6eA1 ILE 206 HA 0.11 0.02 0.44 -0.75 4.18 4.00 1o6eA1 ILE 206 HB 0.05 0.18 0.18 -0.04 1.89 2.26 1o6eA1 ILE 206 HG12 0.06 0.51 -0.01 -0.04 1.49 2.01 1o6eA1 ILE 206 HG13 0.04 -0.10 -0.04 -0.04 1.21 1.06 1o6eA1 ILE 206 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.84 1o6eA1 ILE 206 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1o6eA1 ASP 207 H 0.08 0.53 -0.09 -0.55 8.40 8.38 1o6eA1 ASP 207 HA 0.09 0.01 0.38 -0.75 4.63 4.35 1o6eA1 ASP 207 HB2 0.08 0.19 0.12 -0.04 2.71 3.05 1o6eA1 ASP 207 HB3 0.07 -0.03 0.01 -0.04 2.70 2.70 1o6eA1 ALA 208 H 0.12 0.30 -0.47 -0.55 8.40 7.80 1o6eA1 ALA 208 HA 0.09 0.00 0.33 -0.75 4.34 4.02 1o6eA1 ALA 208 HB3 0.10 0.06 0.09 -0.04 1.41 1.62 1o6eA1 GLY 209 H 0.16 0.40 -0.57 -0.55 8.43 7.88 1o6eA1 GLY 209 HA2 0.00 -0.00 0.48 -0.51 4.01 3.99 1o6eA1 GLY 209 HA3 0.09 0.02 0.34 -0.51 4.01 3.95 1o6eA1 PHE 210 H 0.27 0.48 -0.62 -0.55 8.34 7.92 1o6eA1 PHE 210 HA 0.02 0.14 0.93 -0.75 4.62 4.96 1o6eA1 PHE 210 HB2 0.02 0.07 0.16 -0.04 3.15 3.36 1o6eA1 PHE 210 HB3 0.02 -0.08 0.14 -0.04 3.06 3.09 1o6eA1 PHE 210 HD2 0.02 0.05 -0.12 -0.04 7.28 7.18 1o6eA1 PHE 210 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.28 1o6eA1 PHE 210 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 1o6eA1 LEU 211 H 0.01 0.35 -0.11 -0.55 8.37 8.08 1o6eA1 LEU 211 HA 0.06 0.11 0.71 -0.75 4.35 4.48 1o6eA1 LEU 211 HB2 0.04 0.04 0.00 -0.04 1.64 1.68 1o6eA1 LEU 211 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 1o6eA1 LEU 211 HG 0.08 0.10 -0.26 -0.04 1.64 1.53 1o6eA1 LEU 211 HD13 0.06 0.02 -0.04 -0.04 0.93 0.92 1o6eA1 LEU 211 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1o6eA1 ARG 212 H 0.03 0.19 0.09 -0.55 8.46 8.22 1o6eA1 ARG 212 HA 0.00 0.12 0.83 -0.75 4.34 4.54 1o6eA1 ARG 212 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 1o6eA1 ARG 212 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 1o6eA1 ARG 212 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 1o6eA1 ARG 212 HG3 0.03 0.01 -0.08 -0.04 1.67 1.59 1o6eA1 ARG 212 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1o6eA1 ARG 212 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 1o6eA1 ASN 213 H 0.00 0.15 0.16 -0.55 8.53 8.30 1o6eA1 ASN 213 HA 0.01 -0.04 0.35 -0.75 4.76 4.32 1o6eA1 ASN 213 HB2 0.01 0.29 -0.01 -0.04 2.88 3.13 1o6eA1 ASN 213 HB3 0.01 -0.06 0.15 -0.04 2.79 2.85 1o6eA1 ASN 213 HD21 0.01 0.01 -0.06 -0.04 7.03 6.94 1o6eA1 ASN 213 HD22 0.01 0.08 -0.18 -0.04 7.74 7.61 1o6eA1 ARG 214 H 0.01 0.16 -0.12 -0.55 8.46 7.96 1o6eA1 ARG 214 HA 0.03 0.21 0.44 -0.75 4.34 4.26 1o6eA1 ARG 214 HB2 0.03 0.06 -0.06 -0.04 1.90 1.89 1o6eA1 ARG 214 HB3 0.02 -0.05 0.08 -0.04 1.80 1.82 1o6eA1 ARG 214 HG2 0.04 -0.05 -0.21 -0.04 1.67 1.41 1o6eA1 ARG 214 HG3 0.04 0.01 -0.08 -0.04 1.67 1.60 1o6eA1 ARG 214 HD2 0.05 0.11 -0.02 -0.04 3.22 3.32 1o6eA1 ARG 214 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.13 1o6eA1 VAL 215 H 0.02 0.12 0.05 -0.55 8.24 7.87 1o6eA1 VAL 215 HA 0.03 0.18 0.43 -0.75 4.13 4.02 1o6eA1 VAL 215 HB 0.02 -0.08 0.08 -0.04 2.12 2.10 1o6eA1 VAL 215 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 1o6eA1 VAL 215 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1o6eA1 GLU 216 H 0.02 0.03 -0.29 -0.55 8.60 7.81 1o6eA1 GLU 216 HA 0.02 0.14 0.47 -0.75 4.29 4.16 1o6eA1 GLU 216 HB2 0.01 0.06 0.02 -0.04 2.09 2.14 1o6eA1 GLU 216 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1o6eA1 GLU 216 HG2 0.01 0.11 -0.09 -0.04 2.34 2.34 1o6eA1 GLU 216 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1o6eA1 THR 217 H 0.02 0.22 -0.59 -0.55 8.28 7.38 1o6eA1 THR 217 HA 0.02 0.06 0.66 -0.75 4.39 4.38 1o6eA1 THR 217 HB 0.02 0.14 0.27 -0.04 4.32 4.71 1o6eA1 THR 217 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1o6eA1 LEU 218 H 0.03 0.43 -0.09 -0.55 8.37 8.19 1o6eA1 LEU 218 HA 0.04 0.03 0.48 -0.75 4.35 4.14 1o6eA1 LEU 218 HB2 0.04 0.14 0.23 -0.04 1.64 2.01 1o6eA1 LEU 218 HB3 0.05 -0.08 -0.03 -0.04 1.64 1.54 1o6eA1 LEU 218 HG 0.07 0.01 0.02 -0.04 1.64 1.69 1o6eA1 LEU 218 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1o6eA1 LEU 218 HD23 0.05 0.06 -0.01 -0.04 0.89 0.95 1o6eA1 ARG 219 H 0.03 0.22 -0.42 -0.55 8.46 7.73 1o6eA1 ARG 219 HA 0.03 0.07 0.47 -0.75 4.34 4.16 1o6eA1 ARG 219 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 1o6eA1 ARG 219 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.73 1o6eA1 ARG 219 HG2 0.02 0.31 0.04 -0.04 1.67 2.00 1o6eA1 ARG 219 HG3 0.03 0.08 0.08 -0.04 1.67 1.82 1o6eA1 ARG 219 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1o6eA1 ARG 219 HD3 0.02 -0.13 0.01 -0.04 3.22 3.08 1o6eA1 GLN 220 H 0.02 0.31 -0.18 -0.55 8.47 8.08 1o6eA1 GLN 220 HA 0.01 0.05 0.43 -0.75 4.36 4.10 1o6eA1 GLN 220 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 1o6eA1 GLN 220 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1o6eA1 GLN 220 HG2 0.01 -0.06 0.08 -0.04 2.40 2.39 1o6eA1 GLN 220 HG3 0.01 0.28 0.26 -0.04 2.39 2.90 1o6eA1 GLN 220 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 1o6eA1 GLN 220 HE22 0.01 -0.03 0.04 -0.04 7.69 7.66 1o6eA1 ASP 221 H 0.02 0.26 -0.61 -0.55 8.40 7.53 1o6eA1 ASP 221 HA 0.02 -0.05 0.53 -0.75 4.63 4.37 1o6eA1 ASP 221 HB2 0.03 0.17 0.18 -0.04 2.71 3.05 1o6eA1 ASP 221 HB3 0.04 -0.08 -0.02 -0.04 2.70 2.60 1o6eA1 ARG 222 H 0.04 0.43 -0.11 -0.55 8.46 8.26 1o6eA1 ARG 222 HA 0.06 0.12 0.47 -0.75 4.34 4.23 1o6eA1 ARG 222 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 1o6eA1 ARG 222 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 1o6eA1 ARG 222 HG2 0.03 -0.10 0.04 -0.04 1.67 1.60 1o6eA1 ARG 222 HG3 0.03 0.29 0.16 -0.04 1.67 2.10 1o6eA1 ARG 222 HD2 0.01 -0.01 -0.55 -0.04 3.22 2.64 1o6eA1 ARG 222 HD3 0.01 0.11 -0.20 -0.04 3.22 3.10 1o6eA1 GLY 223 H 0.02 0.26 -0.40 -0.55 8.43 7.77 1o6eA1 GLY 223 HA2 0.01 0.09 0.54 -0.51 4.01 4.15 1o6eA1 GLY 223 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 1o6eA1 VAL 224 H 0.01 0.45 -0.06 -0.55 8.24 8.09 1o6eA1 VAL 224 HA -0.02 0.08 0.55 -0.75 4.13 3.98 1o6eA1 VAL 224 HB -0.01 -0.03 0.21 -0.04 2.12 2.25 1o6eA1 VAL 224 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1o6eA1 VAL 224 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1o6eA1 ALA 225 H 0.03 0.55 -0.11 -0.55 8.40 8.32 1o6eA1 ALA 225 HA -0.11 0.03 0.52 -0.75 4.34 4.03 1o6eA1 ALA 225 HB3 0.24 -0.00 0.11 -0.04 1.41 1.73 1o6eA1 ASN 226 H 0.02 0.16 -0.86 -0.55 8.53 7.30 1o6eA1 ASN 226 HA 0.03 0.09 0.29 -0.75 4.76 4.41 1o6eA1 ASN 226 HB2 0.07 0.05 -0.15 -0.04 2.88 2.81 1o6eA1 ASN 226 HB3 0.05 -0.17 0.24 -0.04 2.79 2.87 1o6eA1 ASN 226 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1o6eA1 ASN 226 HD22 -0.05 -0.05 -0.10 -0.04 7.74 7.49 1o6eA1 ILE 227 H 0.03 0.56 0.13 -0.55 8.25 8.41 1o6eA1 ILE 227 HA -0.08 0.60 0.92 -0.75 4.18 4.85 1o6eA1 ILE 227 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 1o6eA1 ILE 227 HG12 -0.29 0.07 -0.25 -0.04 1.49 0.98 1o6eA1 ILE 227 HG13 0.12 -0.09 -0.47 -0.04 1.21 0.74 1o6eA1 ILE 227 HG23 -0.18 -0.00 -0.03 -0.04 0.93 0.68 1o6eA1 ILE 227 HD13 0.10 -0.02 -0.13 -0.04 0.88 0.78 1o6eA1 PRO 228 HA -0.01 0.04 0.42 -0.51 4.44 4.38 1o6eA1 PRO 228 HB2 -0.02 -0.17 0.01 -0.04 2.28 2.06 1o6eA1 PRO 228 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1o6eA1 PRO 228 HG2 0.02 0.06 -0.20 -0.04 2.03 1.87 1o6eA1 PRO 228 HG3 -0.07 0.04 0.01 -0.04 2.03 1.97 1o6eA1 PRO 228 HD2 -0.03 0.10 0.25 -0.04 3.68 3.96 1o6eA1 PRO 228 HD3 -0.07 0.21 0.18 -0.04 3.65 3.93 1o6eA1 ALA 229 H -0.01 0.09 0.13 -0.55 8.40 8.07 1o6eA1 ALA 229 HA -0.01 0.15 0.48 -0.75 4.34 4.21 1o6eA1 ALA 229 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1o6eA1 GLU 230 H -0.01 -0.02 -0.22 -0.55 8.60 7.80 1o6eA1 GLU 230 HA -0.03 0.17 0.53 -0.75 4.29 4.19 1o6eA1 GLU 230 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1o6eA1 GLU 230 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 1o6eA1 GLU 230 HG2 -0.01 -0.13 0.06 -0.04 2.34 2.23 1o6eA1 GLU 230 HG3 0.00 0.06 0.11 -0.04 2.34 2.47 1o6eA1 SER 231 H -0.07 0.57 -0.11 -0.55 8.46 8.31 1o6eA1 SER 231 HA -0.11 0.10 0.57 -0.75 4.49 4.29 1o6eA1 SER 231 HB2 -0.26 -0.11 0.09 -0.04 3.95 3.63 1o6eA1 SER 231 HB3 -0.07 0.05 -0.15 -0.04 3.93 3.72 1o6eA1 TYR 232 H -0.16 0.16 0.07 -0.55 8.29 7.80 1o6eA1 TYR 232 HA -0.07 0.27 0.84 -0.75 4.56 4.84 1o6eA1 TYR 232 HB2 -0.30 0.00 0.11 -0.04 3.06 2.83 1o6eA1 TYR 232 HB3 -0.27 0.02 0.16 -0.04 2.98 2.85 1o6eA1 TYR 232 HD2 0.21 0.04 -0.03 -0.04 7.15 7.32 1o6eA1 TYR 232 HE2 0.08 -0.03 -0.17 -0.04 6.85 6.68 1o6eA1 LEU 233 H -0.04 0.15 -0.44 -0.55 8.37 7.49 1o6eA1 LEU 233 HA 0.29 0.13 0.61 -0.75 4.35 4.63 1o6eA1 LEU 233 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 1o6eA1 LEU 233 HB3 0.13 -0.04 0.04 -0.04 1.64 1.73 1o6eA1 LEU 233 HG -0.02 -0.06 -0.04 -0.04 1.64 1.48 1o6eA1 LEU 233 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1o6eA1 LEU 233 HD23 0.21 0.01 -0.07 -0.04 0.89 1.00 1o6eA1 LYS 234 H 0.19 0.28 0.16 -0.55 8.42 8.49 1o6eA1 LYS 234 HA 0.08 0.08 0.37 -0.75 4.32 4.09 1o6eA1 LYS 234 HB2 0.12 0.08 0.01 -0.04 1.87 2.05 1o6eA1 LYS 234 HB3 0.09 -0.02 0.12 -0.04 1.79 1.94 1o6eA1 LYS 234 HG2 0.18 -0.03 -0.11 -0.04 1.46 1.46 1o6eA1 LYS 234 HG3 0.12 -0.06 -0.16 -0.04 1.46 1.33 1o6eA1 LYS 234 HD2 0.09 0.23 0.11 -0.04 1.69 2.07 1o6eA1 LYS 234 HD3 0.10 -0.15 -0.07 -0.04 1.68 1.52 1o6eA1 LYS 234 HE2 0.08 -0.07 0.08 -0.04 2.99 3.04 1o6eA1 LYS 234 HE3 0.10 0.01 0.13 -0.04 2.99 3.19 1o6eA1 ALA 235 H 0.09 -0.03 -0.80 -0.55 8.40 7.11 1o6eA1 ALA 235 HA 0.05 0.19 0.56 -0.75 4.34 4.38 1o6eA1 ALA 235 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40