============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 11 0.900 60.867 35.471 76.400 -99.200 -91.000 TYR 15 0.840 63.482 29.655 69.462 -99.200 -91.000 HIS 19 0.900 72.933 20.891 62.088 -99.200 -91.000 TYR 20 0.840 76.080 20.397 63.896 -99.200 -91.000 HIS 22 0.900 75.923 26.264 75.183 -99.200 -91.000 TYR 33 0.840 71.486 13.521 74.562 -99.200 -91.000 PHE 35 1.000 69.011 19.542 75.739 -99.200 -91.000 TYR 36 0.840 69.393 22.314 67.525 -99.200 -91.000 TYR 44 0.840 56.756 24.535 80.198 -99.200 -91.000 PHE 46 1.000 56.759 22.111 69.322 -99.200 -91.000 HIS 55 0.900 80.375 1.458 66.299 -99.200 -91.000 HIS 64 0.900 64.372 4.990 78.199 -99.200 -91.000 HIS 66 0.900 60.649 8.395 78.050 -99.200 -91.000 HIS 69 0.900 57.431 13.721 79.111 -99.200 -91.000 TYR 70 0.840 53.796 9.473 70.070 -99.200 -91.000 PHE 73 1.000 64.092 7.600 69.802 -99.200 -91.000 TYR 74 0.840 63.997 13.013 60.100 -99.200 -91.000 PHE 80 1.000 68.645 6.834 65.384 -99.200 -91.000 TRP 83 1.040 66.859 -3.472 69.563 -99.200 -91.000 TRP6 83 1.020 68.861 -2.213 69.459 -99.200 -91.000 TYR 101 0.840 58.543 9.044 62.925 -99.200 -91.000 HIS 110 0.900 61.893 4.497 74.507 -99.200 -91.000 PHE 112 1.000 69.741 6.270 71.974 -99.200 -91.000 PHE 130 1.000 62.310 12.698 78.785 -99.200 -91.000 PHE 134 1.000 67.912 13.618 77.229 -99.200 -91.000 TYR 135 0.840 68.184 21.532 80.694 -99.200 -91.000 TYR 136 0.840 68.838 14.585 88.399 -99.200 -91.000 HIS 146 0.900 79.466 27.466 68.388 -99.200 -91.000 TYR 149 0.840 81.036 12.777 67.419 -99.200 -91.000 PHE 169 1.000 64.806 14.333 86.570 -99.200 -91.000 TYR 172 0.840 57.755 5.712 85.444 -99.200 -91.000 PHE 177 1.000 63.221 -4.104 74.982 -99.200 -91.000 TRP 194 1.040 64.332 -0.238 58.097 -99.200 -91.000 TRP6 194 1.020 62.882 1.541 58.700 -99.200 -91.000 HIS 195 0.900 65.578 2.420 54.233 -99.200 -91.000 TYR 209 0.840 53.759 5.247 63.870 -99.200 -91.000 PHE 210 1.000 60.331 0.869 64.441 -99.200 -91.000 TRP 215 1.040 61.005 3.006 51.112 -99.200 -91.000 TRP6 215 1.020 60.388 1.733 49.193 -99.200 -91.000 TYR 219 0.840 48.022 12.372 52.573 -99.200 -91.000 TYR 224 0.840 48.787 27.777 49.991 -99.200 -91.000 TYR 226 0.840 53.192 21.146 41.601 -99.200 -91.000 PHE 232 1.000 58.215 11.348 59.316 -99.200 -91.000 TYR 243 0.840 52.976 14.674 68.654 -99.200 -91.000 TRP 262 1.040 50.959 29.178 56.070 -99.200 -91.000 TRP6 262 1.020 49.201 27.674 55.554 -99.200 -91.000 PHE 264 1.000 49.161 26.920 60.980 -99.200 -91.000 PHE 270 1.000 60.648 25.706 59.085 -99.200 -91.000 TYR 284 0.840 61.683 38.951 65.617 -99.200 -91.000 PHE 296 1.000 58.410 28.065 69.373 -99.200 -91.000 PHE 303 1.000 54.368 30.112 60.096 -99.200 -91.000 TYR 305 0.840 56.067 27.310 54.661 -99.200 -91.000 TYR 306 0.840 60.659 32.947 50.074 -99.200 -91.000 TYR 310 0.840 65.887 26.093 40.855 -99.200 -91.000 PHE 311 1.000 62.917 17.842 47.447 -99.200 -91.000 PHE 316 1.000 54.726 21.831 60.763 -99.200 -91.000 TRP 335 1.040 52.900 13.325 44.693 -99.200 -91.000 TRP6 335 1.020 52.034 13.607 42.504 -99.200 -91.000 PHE 340 1.000 58.652 19.850 43.249 -99.200 -91.000 TRP 344 1.040 55.528 26.209 37.718 -99.200 -91.000 TRP6 344 1.020 56.147 25.666 39.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h1iA1 SER 3 HA 0.11 -0.07 0.15 -0.75 4.49 3.93 1h1iA1 SER 3 HB2 0.07 -0.12 0.16 -0.04 3.95 4.01 1h1iA1 SER 3 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 1h1iA1 SER 4 H 0.08 0.01 0.09 -0.55 8.46 8.09 1h1iA1 SER 4 HA 0.15 -0.04 0.42 -0.75 4.49 4.26 1h1iA1 SER 4 HB2 0.06 -0.04 0.16 -0.04 3.95 4.08 1h1iA1 SER 4 HB3 0.04 0.08 0.11 -0.04 3.93 4.12 1h1iA1 LEU 5 H 0.03 0.02 0.20 -0.55 8.37 8.07 1h1iA1 LEU 5 HA -0.50 0.23 0.45 -0.75 4.35 3.76 1h1iA1 LEU 5 HB2 -0.35 -0.02 0.16 -0.04 1.64 1.40 1h1iA1 LEU 5 HB3 -0.08 -0.07 0.13 -0.04 1.64 1.58 1h1iA1 LEU 5 HG -0.15 -0.12 -0.21 -0.04 1.64 1.12 1h1iA1 LEU 5 HD13 -0.55 0.05 -0.10 -0.04 0.93 0.29 1h1iA1 LEU 5 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 1h1iA1 ILE 6 H -0.01 -0.02 -0.04 -0.55 8.25 7.63 1h1iA1 ILE 6 HA 0.01 0.32 0.78 -0.75 4.18 4.54 1h1iA1 ILE 6 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 1h1iA1 ILE 6 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1h1iA1 ILE 6 HG13 -0.01 -0.09 -0.03 -0.04 1.21 1.03 1h1iA1 ILE 6 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 1h1iA1 ILE 6 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1h1iA1 VAL 7 H 0.06 0.64 0.46 -0.55 8.24 8.86 1h1iA1 VAL 7 HA 0.01 0.11 0.91 -0.75 4.13 4.40 1h1iA1 VAL 7 HB -0.08 -0.01 0.10 -0.04 2.12 2.10 1h1iA1 VAL 7 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.73 1h1iA1 VAL 7 HG23 -0.13 0.00 -0.09 -0.04 0.95 0.69 1h1iA1 GLU 8 H 0.02 0.13 0.20 -0.55 8.60 8.40 1h1iA1 GLU 8 HA 0.10 0.15 0.84 -0.75 4.29 4.63 1h1iA1 GLU 8 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 1h1iA1 GLU 8 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 1h1iA1 GLU 8 HG2 0.12 0.06 0.06 -0.04 2.34 2.53 1h1iA1 GLU 8 HG3 0.18 -0.11 0.06 -0.04 2.34 2.44 1h1iA1 ASP 9 H 0.01 0.21 0.12 -0.55 8.40 8.20 1h1iA1 ASP 9 HA 0.06 0.03 0.73 -0.75 4.63 4.70 1h1iA1 ASP 9 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 1h1iA1 ASP 9 HB3 0.04 0.08 0.06 -0.04 2.70 2.83 1h1iA1 ALA 10 H -0.02 0.13 0.06 -0.55 8.40 8.02 1h1iA1 ALA 10 HA -0.55 0.14 0.40 -0.75 4.34 3.57 1h1iA1 ALA 10 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 1h1iA1 PRO 11 HA -0.19 0.05 0.49 -0.51 4.44 4.28 1h1iA1 PRO 11 HB2 -0.45 0.24 0.06 -0.04 2.28 2.09 1h1iA1 PRO 11 HB3 -0.36 -0.01 0.11 -0.04 2.02 1.71 1h1iA1 PRO 11 HG2 -0.49 0.15 0.03 -0.04 2.03 1.68 1h1iA1 PRO 11 HG3 -0.41 0.06 0.07 -0.04 2.03 1.72 1h1iA1 PRO 11 HD2 -1.28 0.07 0.20 -0.04 3.68 2.63 1h1iA1 PRO 11 HD3 -1.42 0.12 0.21 -0.04 3.65 2.53 1h1iA1 ASP 12 H -0.02 0.14 0.11 -0.55 8.40 8.09 1h1iA1 ASP 12 HA -0.05 0.12 0.55 -0.75 4.63 4.49 1h1iA1 ASP 12 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1h1iA1 ASP 12 HB3 -0.00 0.01 0.03 -0.04 2.70 2.71 1h1iA1 HIS 13 H -0.24 0.26 -0.34 -0.55 8.41 7.55 1h1iA1 HIS 13 HA -0.04 0.13 0.54 -0.75 4.63 4.50 1h1iA1 HIS 13 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 1h1iA1 HIS 13 HB3 -0.01 0.02 -0.20 -0.04 3.20 2.98 1h1iA1 HIS 13 HD2 0.04 0.19 -0.18 -0.04 6.97 6.97 1h1iA1 HIS 13 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1h1iA1 VAL 14 H 0.10 0.07 0.12 -0.55 8.24 7.99 1h1iA1 VAL 14 HA -0.03 0.31 0.49 -0.75 4.13 4.15 1h1iA1 VAL 14 HB 0.10 -0.05 0.15 -0.04 2.12 2.28 1h1iA1 VAL 14 HG13 0.20 0.01 -0.13 -0.04 0.97 1.00 1h1iA1 VAL 14 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 1h1iA1 ARG 15 H 0.17 0.43 0.31 -0.55 8.46 8.81 1h1iA1 ARG 15 HA 0.16 0.03 0.44 -0.75 4.34 4.22 1h1iA1 ARG 15 HB2 0.15 0.09 0.11 -0.04 1.90 2.20 1h1iA1 ARG 15 HB3 0.10 0.03 -0.01 -0.04 1.80 1.88 1h1iA1 ARG 15 HG2 -0.59 -0.02 -0.29 -0.04 1.67 0.73 1h1iA1 ARG 15 HG3 -0.03 -0.00 -0.10 -0.04 1.67 1.50 1h1iA1 ARG 15 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.16 1h1iA1 ARG 15 HD3 -0.19 -0.14 -0.04 -0.04 3.22 2.81 1h1iA1 PRO 16 HA 0.05 0.23 0.73 -0.51 4.44 4.93 1h1iA1 PRO 16 HB2 -0.02 0.01 0.05 -0.04 2.28 2.27 1h1iA1 PRO 16 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1h1iA1 PRO 16 HG2 0.37 -0.02 0.08 -0.04 2.03 2.41 1h1iA1 PRO 16 HG3 0.14 0.02 0.10 -0.04 2.03 2.24 1h1iA1 PRO 16 HD2 0.26 0.13 0.24 -0.04 3.68 4.27 1h1iA1 PRO 16 HD3 0.17 0.09 0.20 -0.04 3.65 4.07 1h1iA1 TYR 17 H -0.14 0.43 0.46 -0.55 8.29 8.50 1h1iA1 TYR 17 HA -0.20 0.14 0.39 -0.75 4.56 4.15 1h1iA1 TYR 17 HB2 -0.08 0.08 0.23 -0.04 3.06 3.26 1h1iA1 TYR 17 HB3 -0.08 0.16 0.05 -0.04 2.98 3.07 1h1iA1 TYR 17 HD2 -0.01 0.15 -0.28 -0.04 7.15 6.97 1h1iA1 TYR 17 HE2 -0.36 0.08 -0.00 -0.04 6.85 6.52 1h1iA1 VAL 18 H 0.05 0.69 0.33 -0.55 8.24 8.76 1h1iA1 VAL 18 HA -0.14 0.29 1.07 -0.75 4.13 4.60 1h1iA1 VAL 18 HB -0.05 -0.08 -0.02 -0.04 2.12 1.93 1h1iA1 VAL 18 HG13 -0.07 0.00 -0.18 -0.04 0.97 0.69 1h1iA1 VAL 18 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.67 1h1iA1 ILE 19 H -0.03 0.66 0.31 -0.55 8.25 8.64 1h1iA1 ILE 19 HA 0.10 0.19 0.87 -0.75 4.18 4.58 1h1iA1 ILE 19 HB 0.27 0.03 -0.12 -0.04 1.89 2.03 1h1iA1 ILE 19 HG12 0.34 0.02 -0.16 -0.04 1.49 1.65 1h1iA1 ILE 19 HG13 0.17 0.09 0.08 -0.04 1.21 1.50 1h1iA1 ILE 19 HG23 0.22 0.01 0.02 -0.04 0.93 1.15 1h1iA1 ILE 19 HD13 0.16 -0.01 -0.34 -0.04 0.88 0.66 1h1iA1 ARG 20 H 0.06 0.18 0.14 -0.55 8.46 8.28 1h1iA1 ARG 20 HA -0.03 -0.03 0.47 -0.75 4.34 4.00 1h1iA1 ARG 20 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 1h1iA1 ARG 20 HB3 0.03 0.08 0.07 -0.04 1.80 1.94 1h1iA1 ARG 20 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1h1iA1 ARG 20 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 1h1iA1 ARG 20 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1h1iA1 ARG 20 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1h1iA1 HIS 21 H -0.00 0.04 0.03 -0.55 8.41 7.93 1h1iA1 HIS 21 HA -0.31 0.08 0.49 -0.75 4.63 4.13 1h1iA1 HIS 21 HB2 -0.19 0.05 0.03 -0.04 3.26 3.10 1h1iA1 HIS 21 HB3 -0.14 -0.03 -0.00 -0.04 3.20 2.99 1h1iA1 HIS 21 HD2 -0.43 0.00 0.10 -0.04 6.97 6.60 1h1iA1 HIS 21 HE1 -0.09 -0.04 -0.08 -0.04 7.75 7.50 1h1iA1 TYR 22 H 0.10 0.10 0.14 -0.55 8.29 8.08 1h1iA1 TYR 22 HA 0.08 0.05 0.26 -0.75 4.56 4.20 1h1iA1 TYR 22 HB2 -0.02 0.12 0.03 -0.04 3.06 3.15 1h1iA1 TYR 22 HB3 0.02 0.14 0.11 -0.04 2.98 3.20 1h1iA1 TYR 22 HD2 -0.13 0.07 -0.10 -0.04 7.15 6.95 1h1iA1 TYR 22 HE2 -0.12 -0.02 -0.05 -0.04 6.85 6.62 1h1iA1 SER 23 H 0.29 0.34 -0.38 -0.55 8.46 8.16 1h1iA1 SER 23 HA 0.28 0.01 0.51 -0.75 4.49 4.54 1h1iA1 SER 23 HB2 0.24 -0.04 -0.02 -0.04 3.95 4.09 1h1iA1 SER 23 HB3 0.18 0.00 0.23 -0.04 3.93 4.30 1h1iA1 HIS 24 H 0.33 0.04 0.20 -0.55 8.41 8.43 1h1iA1 HIS 24 HA 0.03 0.15 0.33 -0.75 4.63 4.39 1h1iA1 HIS 24 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 1h1iA1 HIS 24 HB3 0.05 -0.07 0.14 -0.04 3.20 3.27 1h1iA1 HIS 24 HD2 -0.06 0.21 0.03 -0.04 6.97 7.10 1h1iA1 HIS 24 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1h1iA1 ALA 25 H 0.12 0.60 0.15 -0.55 8.40 8.73 1h1iA1 ALA 25 HA 0.03 -0.12 0.39 -0.75 4.34 3.89 1h1iA1 ALA 25 HB3 -0.17 0.04 -0.25 -0.04 1.41 0.98 1h1iA1 ARG 26 H 0.04 0.01 -0.12 -0.55 8.46 7.84 1h1iA1 ARG 26 HA 0.06 -0.01 0.26 -0.75 4.34 3.90 1h1iA1 ARG 26 HB2 0.30 0.05 -0.13 -0.04 1.90 2.08 1h1iA1 ARG 26 HB3 0.09 0.01 0.15 -0.04 1.80 2.01 1h1iA1 ARG 26 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1h1iA1 ARG 26 HG3 0.06 -0.08 -0.04 -0.04 1.67 1.57 1h1iA1 ARG 26 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.13 1h1iA1 ARG 26 HD3 -0.31 0.01 -0.02 -0.04 3.22 2.85 1h1iA1 ALA 27 H -0.97 0.07 -0.14 -0.55 8.40 6.81 1h1iA1 ALA 27 HA -0.12 0.33 0.41 -0.75 4.34 4.20 1h1iA1 ALA 27 HB3 -0.21 0.07 0.09 -0.04 1.41 1.31 1h1iA1 VAL 28 H 0.11 0.46 0.39 -0.55 8.24 8.65 1h1iA1 VAL 28 HA 0.10 0.15 0.65 -0.75 4.13 4.28 1h1iA1 VAL 28 HB 0.14 -0.05 -0.04 -0.04 2.12 2.13 1h1iA1 VAL 28 HG13 0.24 0.03 -0.25 -0.04 0.97 0.95 1h1iA1 VAL 28 HG23 0.30 0.01 -0.21 -0.04 0.95 1.00 1h1iA1 THR 29 H 0.09 0.57 0.30 -0.55 8.28 8.69 1h1iA1 THR 29 HA 0.15 0.35 1.20 -0.75 4.39 5.34 1h1iA1 THR 29 HB 0.07 0.21 -0.03 -0.04 4.32 4.54 1h1iA1 THR 29 HG23 0.06 -0.03 -0.10 -0.04 1.22 1.11 1h1iA1 VAL 30 H 0.20 0.70 0.13 -0.55 8.24 8.73 1h1iA1 VAL 30 HA 0.07 0.14 0.69 -0.75 4.13 4.28 1h1iA1 VAL 30 HB 0.29 -0.02 0.12 -0.04 2.12 2.47 1h1iA1 VAL 30 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.93 1h1iA1 VAL 30 HG23 0.07 0.02 -0.23 -0.04 0.95 0.76 1h1iA1 ASP 31 H 0.04 0.16 0.03 -0.55 8.40 8.08 1h1iA1 ASP 31 HA 0.03 0.04 0.33 -0.75 4.63 4.27 1h1iA1 ASP 31 HB2 0.04 0.11 0.22 -0.04 2.71 3.03 1h1iA1 ASP 31 HB3 0.02 0.02 0.23 -0.04 2.70 2.92 1h1iA1 THR 32 H 0.02 0.11 0.24 -0.55 8.28 8.10 1h1iA1 THR 32 HA 0.02 0.13 0.42 -0.75 4.39 4.20 1h1iA1 THR 32 HB -0.08 0.03 0.15 -0.04 4.32 4.38 1h1iA1 THR 32 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1h1iA1 GLN 33 H 0.06 0.44 -0.10 -0.55 8.47 8.32 1h1iA1 GLN 33 HA -0.10 0.22 0.72 -0.75 4.36 4.45 1h1iA1 GLN 33 HB2 0.24 -0.01 0.13 -0.04 2.15 2.47 1h1iA1 GLN 33 HB3 -0.16 -0.01 -0.07 -0.04 2.02 1.74 1h1iA1 GLN 33 HG2 0.03 -0.00 -0.06 -0.04 2.40 2.33 1h1iA1 GLN 33 HG3 0.06 -0.10 0.05 -0.04 2.39 2.36 1h1iA1 GLN 33 HE21 0.22 0.26 0.10 -0.04 6.97 7.50 1h1iA1 GLN 33 HE22 0.18 -0.07 0.02 -0.04 7.69 7.78 1h1iA1 LEU 34 H -0.10 0.72 0.45 -0.55 8.37 8.89 1h1iA1 LEU 34 HA 0.06 0.23 1.17 -0.75 4.35 5.06 1h1iA1 LEU 34 HB2 0.06 -0.13 0.10 -0.04 1.64 1.63 1h1iA1 LEU 34 HB3 0.02 0.11 0.30 -0.04 1.64 2.02 1h1iA1 LEU 34 HG 0.03 0.03 -0.03 -0.04 1.64 1.63 1h1iA1 LEU 34 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 1h1iA1 LEU 34 HD23 -0.05 0.03 -0.25 -0.04 0.89 0.57 1h1iA1 TYR 35 H 0.13 0.69 0.38 -0.55 8.29 8.94 1h1iA1 TYR 35 HA -0.35 0.25 0.99 -0.75 4.56 4.70 1h1iA1 TYR 35 HB2 -0.15 0.01 0.08 -0.04 3.06 2.97 1h1iA1 TYR 35 HB3 -0.77 -0.04 -0.10 -0.04 2.98 2.02 1h1iA1 TYR 35 HD2 -0.38 0.04 -0.18 -0.04 7.15 6.59 1h1iA1 TYR 35 HE2 -0.20 -0.01 -0.14 -0.04 6.85 6.46 1h1iA1 ARG 36 H -0.56 0.60 0.45 -0.55 8.46 8.40 1h1iA1 ARG 36 HA -0.56 0.34 0.94 -0.75 4.34 4.31 1h1iA1 ARG 36 HB2 -0.53 -0.09 0.16 -0.04 1.90 1.40 1h1iA1 ARG 36 HB3 -0.81 -0.04 -0.06 -0.04 1.80 0.85 1h1iA1 ARG 36 HG2 -0.23 0.24 -0.07 -0.04 1.67 1.57 1h1iA1 ARG 36 HG3 -0.18 -0.04 -0.34 -0.04 1.67 1.06 1h1iA1 ARG 36 HD2 0.06 -0.15 -0.04 -0.04 3.22 3.05 1h1iA1 ARG 36 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.06 1h1iA1 PHE 37 H -0.27 0.87 0.20 -0.55 8.34 8.59 1h1iA1 PHE 37 HA -0.11 0.08 0.92 -0.75 4.62 4.75 1h1iA1 PHE 37 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1h1iA1 PHE 37 HB3 -0.00 -0.11 -0.06 -0.04 3.06 2.84 1h1iA1 PHE 37 HD2 0.03 0.09 -0.04 -0.04 7.28 7.32 1h1iA1 PHE 37 HE2 -0.03 0.08 -0.12 -0.04 7.38 7.27 1h1iA1 PHE 37 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 1h1iA1 TYR 38 H -0.04 0.35 0.29 -0.55 8.29 8.35 1h1iA1 TYR 38 HA 0.08 0.04 0.31 -0.75 4.56 4.24 1h1iA1 TYR 38 HB2 0.03 0.04 0.01 -0.04 3.06 3.09 1h1iA1 TYR 38 HB3 0.05 -0.02 -0.04 -0.04 2.98 2.92 1h1iA1 TYR 38 HD2 0.01 -0.02 -0.17 -0.04 7.15 6.93 1h1iA1 TYR 38 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1h1iA1 VAL 39 H 0.19 0.53 0.18 -0.55 8.24 8.59 1h1iA1 VAL 39 HA 0.10 0.18 0.68 -0.75 4.13 4.33 1h1iA1 VAL 39 HB 0.20 -0.20 0.03 -0.04 2.12 2.11 1h1iA1 VAL 39 HG13 -0.14 0.05 -0.17 -0.04 0.97 0.67 1h1iA1 VAL 39 HG23 0.15 0.02 -0.24 -0.04 0.95 0.84 1h1iA1 THR 40 H -0.11 0.17 0.04 -0.55 8.28 7.83 1h1iA1 THR 40 HA 0.00 0.16 0.89 -0.75 4.39 4.69 1h1iA1 THR 40 HB -0.04 -0.08 0.10 -0.04 4.32 4.26 1h1iA1 THR 40 HG23 0.07 0.06 -0.19 -0.04 1.22 1.11 1h1iA1 GLY 41 H -0.06 0.08 0.11 -0.55 8.43 8.01 1h1iA1 GLY 41 HA2 -0.27 0.00 0.40 -0.51 4.01 3.64 1h1iA1 GLY 41 HA3 -0.12 0.14 0.15 -0.51 4.01 3.68 1h1iA1 PRO 42 HA -0.43 0.09 0.37 -0.51 4.44 3.96 1h1iA1 PRO 42 HB2 -0.10 0.12 -0.07 -0.04 2.28 2.18 1h1iA1 PRO 42 HB3 -0.04 0.18 -0.01 -0.04 2.02 2.11 1h1iA1 PRO 42 HG2 0.03 0.08 0.02 -0.04 2.03 2.12 1h1iA1 PRO 42 HG3 0.11 0.07 0.01 -0.04 2.03 2.17 1h1iA1 PRO 42 HD2 -0.07 0.05 0.04 -0.04 3.68 3.66 1h1iA1 PRO 42 HD3 0.01 0.05 0.10 -0.04 3.65 3.77 1h1iA1 SER 43 H -0.25 -0.03 -0.46 -0.55 8.46 7.18 1h1iA1 SER 43 HA -0.28 0.23 0.15 -0.75 4.49 3.84 1h1iA1 SER 43 HB2 -0.37 0.09 0.09 -0.04 3.95 3.72 1h1iA1 SER 43 HB3 -0.26 0.13 0.00 -0.04 3.93 3.76 1h1iA1 SER 44 H -0.42 0.33 -0.35 -0.55 8.46 7.48 1h1iA1 SER 44 HA -0.47 0.26 0.92 -0.75 4.49 4.45 1h1iA1 SER 44 HB2 -0.64 -0.06 0.13 -0.04 3.95 3.34 1h1iA1 SER 44 HB3 -0.63 0.05 -0.01 -0.04 3.93 3.29 1h1iA1 GLY 45 H -0.31 0.36 -0.34 -0.55 8.43 7.60 1h1iA1 GLY 45 HA2 -0.17 0.06 0.29 -0.51 4.01 3.68 1h1iA1 GLY 45 HA3 -0.03 0.04 0.47 -0.51 4.01 3.98 1h1iA1 TYR 46 H -0.58 0.46 -0.13 -0.55 8.29 7.49 1h1iA1 TYR 46 HA -0.05 -0.17 0.17 -0.75 4.56 3.76 1h1iA1 TYR 46 HB2 -0.01 0.20 -0.05 -0.04 3.06 3.16 1h1iA1 TYR 46 HB3 -0.00 0.05 0.09 -0.04 2.98 3.08 1h1iA1 TYR 46 HD2 -0.01 0.10 -0.32 -0.04 7.15 6.88 1h1iA1 TYR 46 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 1h1iA1 ALA 47 H -0.21 0.30 -0.47 -0.55 8.40 7.47 1h1iA1 ALA 47 HA 0.00 0.13 0.46 -0.75 4.34 4.17 1h1iA1 ALA 47 HB3 -0.29 0.00 0.09 -0.04 1.41 1.17 1h1iA1 PHE 48 H -0.48 0.23 -0.04 -0.55 8.34 7.49 1h1iA1 PHE 48 HA -0.04 0.20 0.36 -0.75 4.62 4.39 1h1iA1 PHE 48 HB2 -0.10 0.05 -0.15 -0.04 3.15 2.91 1h1iA1 PHE 48 HB3 -0.15 0.15 -0.15 -0.04 3.06 2.87 1h1iA1 PHE 48 HD2 -0.04 0.06 -0.51 -0.04 7.28 6.75 1h1iA1 PHE 48 HE2 0.03 0.04 -0.30 -0.04 7.38 7.11 1h1iA1 PHE 48 HZ -0.00 -0.00 -0.50 -0.04 7.32 6.77 1h1iA1 THR 49 H 0.16 0.74 0.20 -0.55 8.28 8.83 1h1iA1 THR 49 HA 0.12 0.25 0.62 -0.75 4.39 4.62 1h1iA1 THR 49 HB 0.13 0.04 0.11 -0.04 4.32 4.56 1h1iA1 THR 49 HG23 0.18 0.04 -0.10 -0.04 1.22 1.30 1h1iA1 LEU 50 H 0.17 0.46 0.19 -0.55 8.37 8.64 1h1iA1 LEU 50 HA 0.07 0.35 0.91 -0.75 4.35 4.92 1h1iA1 LEU 50 HB2 0.10 -0.01 -0.13 -0.04 1.64 1.56 1h1iA1 LEU 50 HB3 0.15 -0.10 0.07 -0.04 1.64 1.73 1h1iA1 LEU 50 HG 0.01 0.08 -0.04 -0.04 1.64 1.66 1h1iA1 LEU 50 HD13 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1h1iA1 LEU 50 HD23 0.11 0.01 -0.28 -0.04 0.89 0.69 1h1iA1 MET 51 H 0.06 0.69 0.33 -0.55 8.47 9.00 1h1iA1 MET 51 HA -0.06 0.11 1.20 -0.75 4.52 5.02 1h1iA1 MET 51 HB2 -0.27 0.16 0.09 -0.04 2.15 2.08 1h1iA1 MET 51 HB3 0.13 -0.11 -0.08 -0.04 2.03 1.94 1h1iA1 MET 51 HG2 0.04 0.04 -0.02 -0.04 2.63 2.64 1h1iA1 MET 51 HG3 -0.07 -0.03 -0.17 -0.04 2.56 2.24 1h1iA1 MET 51 HE3 0.06 0.00 -0.16 -0.04 2.10 1.96 1h1iA1 GLY 52 H -0.31 0.62 0.45 -0.55 8.43 8.65 1h1iA1 GLY 52 HA2 -0.00 0.30 1.22 -0.51 4.01 5.02 1h1iA1 GLY 52 HA3 0.11 -0.01 0.41 -0.51 4.01 4.02 1h1iA1 THR 53 H -0.15 0.65 0.38 -0.55 8.28 8.61 1h1iA1 THR 53 HA -0.49 0.41 1.08 -0.75 4.39 4.63 1h1iA1 THR 53 HB -0.39 -0.12 0.13 -0.04 4.32 3.90 1h1iA1 THR 53 HG23 -0.78 0.01 -0.26 -0.04 1.22 0.15 1h1iA1 ASN 54 H -0.15 0.69 0.39 -0.55 8.53 8.91 1h1iA1 ASN 54 HA 0.05 0.29 1.08 -0.75 4.76 5.42 1h1iA1 ASN 54 HB2 0.13 0.25 0.13 -0.04 2.88 3.34 1h1iA1 ASN 54 HB3 0.32 -0.07 -0.13 -0.04 2.79 2.87 1h1iA1 ASN 54 HD21 0.39 -0.09 -0.10 -0.04 7.03 7.19 1h1iA1 ASN 54 HD22 0.25 0.02 -0.12 -0.04 7.74 7.84 1h1iA1 ALA 55 H -0.03 0.54 0.29 -0.55 8.40 8.65 1h1iA1 ALA 55 HA -0.55 0.21 0.70 -0.75 4.34 3.94 1h1iA1 ALA 55 HB3 -0.12 -0.02 -0.14 -0.04 1.41 1.09 1h1iA1 PRO 56 HA -0.07 0.25 0.78 -0.51 4.44 4.88 1h1iA1 PRO 56 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 1h1iA1 PRO 56 HB3 -0.06 -0.01 0.14 -0.04 2.02 2.05 1h1iA1 PRO 56 HG2 -0.12 0.05 -0.05 -0.04 2.03 1.87 1h1iA1 PRO 56 HG3 -0.15 0.02 0.07 -0.04 2.03 1.92 1h1iA1 PRO 56 HD2 -0.32 0.03 0.11 -0.04 3.68 3.46 1h1iA1 PRO 56 HD3 -1.03 0.21 0.15 -0.04 3.65 2.94 1h1iA1 HIS 57 H 0.16 -0.02 -0.05 -0.55 8.41 7.95 1h1iA1 HIS 57 HA 0.05 0.10 0.03 -0.75 4.63 4.06 1h1iA1 HIS 57 HB2 0.05 0.05 -0.03 -0.04 3.26 3.29 1h1iA1 HIS 57 HB3 0.04 -0.12 0.03 -0.04 3.20 3.11 1h1iA1 HIS 57 HD2 0.03 -0.10 -0.31 -0.04 6.97 6.55 1h1iA1 HIS 57 HE1 0.05 -0.07 -0.05 -0.04 7.75 7.64 1h1iA1 SER 58 H -0.45 0.70 0.29 -0.55 8.46 8.45 1h1iA1 SER 58 HA -0.15 0.08 0.74 -0.75 4.49 4.41 1h1iA1 SER 58 HB2 -0.07 0.06 -0.05 -0.04 3.95 3.85 1h1iA1 SER 58 HB3 -0.09 -0.01 0.13 -0.04 3.93 3.92 1h1iA1 ASP 59 H -0.05 0.14 0.10 -0.55 8.40 8.04 1h1iA1 ASP 59 HA -0.01 0.14 0.73 -0.75 4.63 4.73 1h1iA1 ASP 59 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1h1iA1 ASP 59 HB3 0.05 0.00 0.09 -0.04 2.70 2.81 1h1iA1 ALA 60 H -0.05 0.01 -0.24 -0.55 8.40 7.57 1h1iA1 ALA 60 HA -0.03 0.18 0.82 -0.75 4.34 4.55 1h1iA1 ALA 60 HB3 -0.04 0.04 -0.26 -0.04 1.41 1.12 1h1iA1 LEU 61 H -0.09 0.09 0.08 -0.55 8.37 7.90 1h1iA1 LEU 61 HA -0.08 0.08 0.51 -0.75 4.35 4.10 1h1iA1 LEU 61 HB2 -0.14 -0.07 0.04 -0.04 1.64 1.43 1h1iA1 LEU 61 HB3 -0.20 0.11 0.14 -0.04 1.64 1.65 1h1iA1 LEU 61 HG -0.20 -0.04 0.06 -0.04 1.64 1.42 1h1iA1 LEU 61 HD13 -0.22 0.02 0.04 -0.04 0.93 0.73 1h1iA1 LEU 61 HD23 -0.49 -0.00 -0.09 -0.04 0.89 0.26 1h1iA1 GLY 62 H -0.31 0.79 0.47 -0.55 8.43 8.84 1h1iA1 GLY 62 HA2 -0.11 0.04 0.58 -0.51 4.01 4.01 1h1iA1 GLY 62 HA3 -0.55 -0.04 0.26 -0.51 4.01 3.17 1h1iA1 VAL 63 H -0.36 0.19 -0.04 -0.55 8.24 7.48 1h1iA1 VAL 63 HA -0.08 0.30 0.36 -0.75 4.13 3.96 1h1iA1 VAL 63 HB -0.00 0.09 -0.14 -0.04 2.12 2.02 1h1iA1 VAL 63 HG13 -0.10 -0.03 -0.16 -0.04 0.97 0.64 1h1iA1 VAL 63 HG23 0.00 0.06 -0.01 -0.04 0.95 0.96 1h1iA1 LEU 64 H -0.05 0.18 0.03 -0.55 8.37 7.98 1h1iA1 LEU 64 HA -0.07 0.08 0.67 -0.75 4.35 4.28 1h1iA1 LEU 64 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 1h1iA1 LEU 64 HB3 -0.02 0.04 0.01 -0.04 1.64 1.62 1h1iA1 LEU 64 HG -0.05 0.08 -0.07 -0.04 1.64 1.56 1h1iA1 LEU 64 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1h1iA1 LEU 64 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 1h1iA1 PRO 65 HA -0.22 0.34 0.53 -0.51 4.44 4.58 1h1iA1 PRO 65 HB2 -0.04 0.12 0.06 -0.04 2.28 2.37 1h1iA1 PRO 65 HB3 -0.32 -0.04 -0.02 -0.04 2.02 1.59 1h1iA1 PRO 65 HG2 0.12 0.20 0.05 -0.04 2.03 2.36 1h1iA1 PRO 65 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1h1iA1 PRO 65 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 1h1iA1 PRO 65 HD3 -0.07 0.11 0.25 -0.04 3.65 3.90 1h1iA1 HIS 66 H -0.62 0.43 0.42 -0.55 8.41 8.09 1h1iA1 HIS 66 HA -0.11 0.03 0.75 -0.75 4.63 4.55 1h1iA1 HIS 66 HB2 -0.08 -0.04 -0.06 -0.04 3.26 3.04 1h1iA1 HIS 66 HB3 -0.10 0.05 -0.45 -0.04 3.20 2.66 1h1iA1 HIS 66 HD2 -0.52 0.02 -0.34 -0.04 6.97 6.08 1h1iA1 HIS 66 HE1 0.06 -0.07 -0.14 -0.04 7.75 7.56 1h1iA1 ILE 67 H 0.08 0.63 0.32 -0.55 8.25 8.73 1h1iA1 ILE 67 HA -0.10 0.31 0.79 -0.75 4.18 4.43 1h1iA1 ILE 67 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 1h1iA1 ILE 67 HG12 -0.04 0.07 -0.57 -0.04 1.49 0.91 1h1iA1 ILE 67 HG13 -0.09 -0.05 -0.41 -0.04 1.21 0.62 1h1iA1 ILE 67 HG23 0.01 -0.03 -0.33 -0.04 0.93 0.54 1h1iA1 ILE 67 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 1h1iA1 HIS 68 H 0.03 0.29 0.21 -0.55 8.41 8.40 1h1iA1 HIS 68 HA 0.34 0.34 0.85 -0.75 4.63 5.41 1h1iA1 HIS 68 HB2 0.11 0.19 0.24 -0.04 3.26 3.76 1h1iA1 HIS 68 HB3 0.22 -0.13 0.21 -0.04 3.20 3.45 1h1iA1 HIS 68 HD2 0.07 0.06 -0.05 -0.04 6.97 7.00 1h1iA1 HIS 68 HE1 0.37 -0.03 -0.12 -0.04 7.75 7.93 1h1iA1 GLN 69 H 0.34 0.20 0.09 -0.55 8.47 8.56 1h1iA1 GLN 69 HA 0.03 0.13 0.83 -0.75 4.36 4.59 1h1iA1 GLN 69 HB2 0.05 0.02 0.07 -0.04 2.15 2.24 1h1iA1 GLN 69 HB3 -0.05 0.03 0.08 -0.04 2.02 2.05 1h1iA1 GLN 69 HG2 -0.22 0.03 -0.06 -0.04 2.40 2.10 1h1iA1 GLN 69 HG3 -0.49 -0.02 -0.10 -0.04 2.39 1.73 1h1iA1 GLN 69 HE21 -0.53 -0.00 -0.03 -0.04 6.97 6.36 1h1iA1 GLN 69 HE22 -0.72 0.01 -0.07 -0.04 7.69 6.86 1h1iA1 LYS 70 H 0.23 0.02 0.02 -0.55 8.42 8.13 1h1iA1 LYS 70 HA 0.00 0.24 0.89 -0.75 4.32 4.70 1h1iA1 LYS 70 HB2 0.05 -0.01 0.02 -0.04 1.87 1.89 1h1iA1 LYS 70 HB3 -0.13 0.05 0.10 -0.04 1.79 1.76 1h1iA1 LYS 70 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 1h1iA1 LYS 70 HG3 0.07 -0.12 -0.29 -0.04 1.46 1.08 1h1iA1 LYS 70 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 1h1iA1 LYS 70 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1h1iA1 LYS 70 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1h1iA1 LYS 70 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 1h1iA1 HIS 71 H 0.21 -0.03 -0.03 -0.55 8.41 8.02 1h1iA1 HIS 71 HA 0.04 0.44 1.06 -0.75 4.63 5.42 1h1iA1 HIS 71 HB2 -0.31 -0.06 0.01 -0.04 3.26 2.86 1h1iA1 HIS 71 HB3 -0.24 0.02 -0.16 -0.04 3.20 2.78 1h1iA1 HIS 71 HD2 0.06 0.26 -0.31 -0.04 6.97 6.93 1h1iA1 HIS 71 HE1 0.17 0.00 -0.17 -0.04 7.75 7.71 1h1iA1 TYR 72 H 0.18 0.79 0.34 -0.55 8.29 9.05 1h1iA1 TYR 72 HA 0.06 0.13 0.76 -0.75 4.56 4.76 1h1iA1 TYR 72 HB2 0.11 -0.00 0.09 -0.04 3.06 3.22 1h1iA1 TYR 72 HB3 0.06 -0.03 0.15 -0.04 2.98 3.12 1h1iA1 TYR 72 HD2 0.15 0.12 -0.24 -0.04 7.15 7.15 1h1iA1 TYR 72 HE2 0.10 0.05 -0.21 -0.04 6.85 6.74 1h1iA1 GLU 73 H 0.15 0.73 0.24 -0.55 8.60 9.17 1h1iA1 GLU 73 HA -0.03 0.13 0.95 -0.75 4.29 4.59 1h1iA1 GLU 73 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1h1iA1 GLU 73 HB3 -0.20 -0.02 -0.10 -0.04 1.99 1.63 1h1iA1 GLU 73 HG2 -0.23 -0.04 -0.19 -0.04 2.34 1.83 1h1iA1 GLU 73 HG3 0.01 0.05 -0.19 -0.04 2.34 2.17 1h1iA1 ASN 74 H -0.10 0.42 0.26 -0.55 8.53 8.57 1h1iA1 ASN 74 HA 0.10 0.19 0.97 -0.75 4.76 5.26 1h1iA1 ASN 74 HB2 0.08 -0.02 0.19 -0.04 2.88 3.09 1h1iA1 ASN 74 HB3 0.39 -0.01 -0.04 -0.04 2.79 3.09 1h1iA1 ASN 74 HD21 -0.10 -0.06 -0.31 -0.04 7.03 6.52 1h1iA1 ASN 74 HD22 -0.04 0.38 -0.14 -0.04 7.74 7.90 1h1iA1 PHE 75 H 0.12 0.77 0.32 -0.55 8.34 8.99 1h1iA1 PHE 75 HA 0.10 0.18 0.91 -0.75 4.62 5.05 1h1iA1 PHE 75 HB2 0.04 -0.01 0.17 -0.04 3.15 3.31 1h1iA1 PHE 75 HB3 0.32 -0.01 -0.07 -0.04 3.06 3.25 1h1iA1 PHE 75 HD2 -0.18 0.04 -0.19 -0.04 7.28 6.91 1h1iA1 PHE 75 HE2 -0.17 0.02 -0.20 -0.04 7.38 6.99 1h1iA1 PHE 75 HZ 0.41 0.02 -0.19 -0.04 7.32 7.52 1h1iA1 TYR 76 H 0.33 0.72 0.32 -0.55 8.29 9.11 1h1iA1 TYR 76 HA 0.27 0.30 1.01 -0.75 4.56 5.38 1h1iA1 TYR 76 HB2 0.27 -0.04 -0.12 -0.04 3.06 3.13 1h1iA1 TYR 76 HB3 0.17 -0.02 0.11 -0.04 2.98 3.20 1h1iA1 TYR 76 HD2 0.20 -0.07 -0.23 -0.04 7.15 7.01 1h1iA1 TYR 76 HE2 0.29 0.01 -0.11 -0.04 6.85 7.00 1h1iA1 CYS 77 H -0.27 0.63 0.15 -0.55 8.50 8.46 1h1iA1 CYS 77 HA 0.37 0.18 0.77 -0.75 4.58 5.14 1h1iA1 CYS 77 HB2 -0.20 -0.03 -0.14 -0.04 2.97 2.55 1h1iA1 CYS 77 HB3 -0.13 0.08 0.02 -0.04 2.97 2.90 1h1iA1 ASN 78 H 0.20 0.45 0.25 -0.55 8.53 8.89 1h1iA1 ASN 78 HA 0.21 0.03 0.66 -0.75 4.76 4.90 1h1iA1 ASN 78 HB2 0.18 0.01 0.05 -0.04 2.88 3.08 1h1iA1 ASN 78 HB3 0.15 0.00 0.04 -0.04 2.79 2.94 1h1iA1 ASN 78 HD21 0.21 -0.01 -0.07 -0.04 7.03 7.11 1h1iA1 ASN 78 HD22 0.22 0.00 -0.01 -0.04 7.74 7.91 1h1iA1 LYS 79 H 0.15 0.43 0.20 -0.55 8.42 8.65 1h1iA1 LYS 79 HA 0.09 0.05 0.47 -0.75 4.32 4.18 1h1iA1 LYS 79 HB2 0.11 -0.06 0.20 -0.04 1.87 2.08 1h1iA1 LYS 79 HB3 0.12 0.14 0.05 -0.04 1.79 2.06 1h1iA1 LYS 79 HG2 0.18 -0.07 -0.18 -0.04 1.46 1.36 1h1iA1 LYS 79 HG3 0.16 0.02 -0.12 -0.04 1.46 1.48 1h1iA1 LYS 79 HD2 0.14 0.07 -0.02 -0.04 1.69 1.84 1h1iA1 LYS 79 HD3 0.16 -0.03 -0.03 -0.04 1.68 1.74 1h1iA1 LYS 79 HE2 0.31 -0.02 -0.11 -0.04 2.99 3.12 1h1iA1 LYS 79 HE3 0.22 0.02 -0.24 -0.04 2.99 2.95 1h1iA1 GLY 80 H 0.09 0.09 0.18 -0.55 8.43 8.24 1h1iA1 GLY 80 HA2 0.09 -0.02 0.27 -0.51 4.01 3.83 1h1iA1 GLY 80 HA3 0.13 0.09 0.36 -0.51 4.01 4.08 1h1iA1 SER 81 H 0.14 0.17 0.26 -0.55 8.46 8.49 1h1iA1 SER 81 HA -0.01 0.30 0.51 -0.75 4.49 4.54 1h1iA1 SER 81 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.97 1h1iA1 SER 81 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 1h1iA1 PHE 82 H -0.33 0.60 0.31 -0.55 8.34 8.36 1h1iA1 PHE 82 HA 0.07 0.07 0.79 -0.75 4.62 4.80 1h1iA1 PHE 82 HB2 0.16 0.09 -0.04 -0.04 3.15 3.31 1h1iA1 PHE 82 HB3 0.09 -0.02 -0.07 -0.04 3.06 3.01 1h1iA1 PHE 82 HD2 0.03 0.05 -0.37 -0.04 7.28 6.95 1h1iA1 PHE 82 HE2 -0.01 0.02 -0.20 -0.04 7.38 7.15 1h1iA1 PHE 82 HZ 0.15 -0.04 -0.39 -0.04 7.32 7.00 1h1iA1 GLN 83 H 0.18 0.57 0.33 -0.55 8.47 9.00 1h1iA1 GLN 83 HA -0.31 0.23 1.05 -0.75 4.36 4.57 1h1iA1 GLN 83 HB2 -0.23 -0.04 -0.01 -0.04 2.15 1.84 1h1iA1 GLN 83 HB3 -0.26 -0.03 0.04 -0.04 2.02 1.72 1h1iA1 GLN 83 HG2 -2.61 -0.01 -0.33 -0.04 2.40 -0.60 1h1iA1 GLN 83 HG3 -0.91 0.12 -0.19 -0.04 2.39 1.37 1h1iA1 GLN 83 HE21 -0.23 -0.05 -0.23 -0.04 6.97 6.42 1h1iA1 GLN 83 HE22 -1.03 0.02 -0.27 -0.04 7.69 6.37 1h1iA1 LEU 84 H -0.49 0.70 0.38 -0.55 8.37 8.41 1h1iA1 LEU 84 HA 0.15 0.22 1.00 -0.75 4.35 4.97 1h1iA1 LEU 84 HB2 0.05 -0.04 -0.13 -0.04 1.64 1.49 1h1iA1 LEU 84 HB3 -0.08 -0.03 0.10 -0.04 1.64 1.59 1h1iA1 LEU 84 HG 0.06 0.04 -0.27 -0.04 1.64 1.44 1h1iA1 LEU 84 HD13 -0.47 0.06 -0.02 -0.04 0.93 0.46 1h1iA1 LEU 84 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 1h1iA1 TRP 85 H 0.53 0.64 0.35 -0.55 7.97 8.94 1h1iA1 TRP 85 HA 0.05 0.30 1.15 -0.75 4.62 5.37 1h1iA1 TRP 85 HB2 0.21 -0.07 0.05 -0.04 3.23 3.37 1h1iA1 TRP 85 HB3 0.32 0.02 -0.03 -0.04 3.23 3.50 1h1iA1 TRP 85 HD1 -0.00 -0.08 -0.06 -0.04 7.22 7.03 1h1iA1 TRP 85 HE1 -0.04 0.43 -0.12 -0.04 10.20 10.43 1h1iA1 TRP 85 HE3 0.07 0.15 -0.39 -0.04 7.59 7.39 1h1iA1 TRP 85 HZ2 -0.01 0.05 -0.18 -0.04 7.44 7.26 1h1iA1 TRP 85 HZ3 0.06 -0.08 -0.41 -0.04 7.13 6.66 1h1iA1 TRP 85 HH2 0.02 0.02 -0.20 -0.04 7.19 6.98 1h1iA1 ALA 86 H 0.33 0.66 0.37 -0.55 8.40 9.22 1h1iA1 ALA 86 HA 0.11 0.46 0.92 -0.75 4.34 5.07 1h1iA1 ALA 86 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 1h1iA1 GLN 87 H 0.03 0.56 0.28 -0.55 8.47 8.79 1h1iA1 GLN 87 HA 0.13 0.14 0.65 -0.75 4.36 4.52 1h1iA1 GLN 87 HB2 0.36 -0.04 -0.11 -0.04 2.15 2.31 1h1iA1 GLN 87 HB3 0.27 -0.08 0.00 -0.04 2.02 2.17 1h1iA1 GLN 87 HG2 0.11 0.02 -0.42 -0.04 2.40 2.06 1h1iA1 GLN 87 HG3 0.12 0.18 -0.22 -0.04 2.39 2.42 1h1iA1 GLN 87 HE21 0.06 -0.14 -0.04 -0.04 6.97 6.81 1h1iA1 GLN 87 HE22 0.07 0.59 -0.02 -0.04 7.69 8.29 1h1iA1 SER 88 H 0.06 0.23 0.11 -0.55 8.46 8.32 1h1iA1 SER 88 HA 0.01 0.22 1.11 -0.75 4.49 5.08 1h1iA1 SER 88 HB2 0.00 0.10 0.15 -0.04 3.95 4.16 1h1iA1 SER 88 HB3 0.03 -0.10 0.18 -0.04 3.93 4.00 1h1iA1 GLY 89 H 0.01 0.24 0.19 -0.55 8.43 8.32 1h1iA1 GLY 89 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 1h1iA1 GLY 89 HA3 0.02 -0.05 0.30 -0.51 4.01 3.76 1h1iA1 ASN 90 H 0.02 0.07 0.19 -0.55 8.53 8.26 1h1iA1 ASN 90 HA 0.03 0.13 0.48 -0.75 4.76 4.64 1h1iA1 ASN 90 HB2 0.02 -0.01 0.10 -0.04 2.88 2.94 1h1iA1 ASN 90 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 1h1iA1 ASN 90 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1h1iA1 ASN 90 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1h1iA1 GLU 91 H 0.04 0.64 -0.04 -0.55 8.60 8.69 1h1iA1 GLU 91 HA 0.03 -0.00 0.52 -0.75 4.29 4.09 1h1iA1 GLU 91 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 1h1iA1 GLU 91 HB3 0.05 0.00 0.15 -0.04 1.99 2.15 1h1iA1 GLU 91 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 1h1iA1 GLU 91 HG3 0.03 -0.12 0.01 -0.04 2.34 2.22 1h1iA1 THR 92 H 0.03 0.04 0.18 -0.55 8.28 7.98 1h1iA1 THR 92 HA 0.03 0.01 0.56 -0.75 4.39 4.24 1h1iA1 THR 92 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 1h1iA1 THR 92 HG23 0.02 0.05 -0.03 -0.04 1.22 1.21 1h1iA1 GLN 93 H 0.04 0.03 0.18 -0.55 8.47 8.18 1h1iA1 GLN 93 HA 0.15 0.16 0.64 -0.75 4.36 4.55 1h1iA1 GLN 93 HB2 0.06 0.00 0.11 -0.04 2.15 2.28 1h1iA1 GLN 93 HB3 0.04 -0.10 0.11 -0.04 2.02 2.03 1h1iA1 GLN 93 HG2 0.26 0.12 -0.18 -0.04 2.40 2.55 1h1iA1 GLN 93 HG3 0.39 0.02 -0.13 -0.04 2.39 2.62 1h1iA1 GLN 93 HE21 -0.59 0.52 -0.02 -0.04 6.97 6.84 1h1iA1 GLN 93 HE22 -0.33 -0.02 -0.05 -0.04 7.69 7.25 1h1iA1 GLN 94 H 0.17 0.70 0.45 -0.55 8.47 9.24 1h1iA1 GLN 94 HA -0.03 0.23 1.03 -0.75 4.36 4.84 1h1iA1 GLN 94 HB2 0.29 -0.03 0.08 -0.04 2.15 2.44 1h1iA1 GLN 94 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.94 1h1iA1 GLN 94 HG2 0.10 0.12 -0.13 -0.04 2.40 2.45 1h1iA1 GLN 94 HG3 0.18 -0.02 -0.03 -0.04 2.39 2.48 1h1iA1 GLN 94 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1h1iA1 GLN 94 HE22 0.05 0.00 -0.07 -0.04 7.69 7.64 1h1iA1 THR 95 H -0.31 0.72 0.37 -0.55 8.28 8.52 1h1iA1 THR 95 HA -0.49 0.29 0.90 -0.75 4.39 4.34 1h1iA1 THR 95 HB -0.34 -0.04 -0.17 -0.04 4.32 3.74 1h1iA1 THR 95 HG23 -0.27 -0.02 -0.19 -0.04 1.22 0.70 1h1iA1 ARG 96 H -0.83 0.54 0.35 -0.55 8.46 7.97 1h1iA1 ARG 96 HA -0.90 0.32 0.99 -0.75 4.34 3.99 1h1iA1 ARG 96 HB2 -1.21 -0.07 -0.05 -0.04 1.90 0.53 1h1iA1 ARG 96 HB3 -2.17 0.05 -0.05 -0.04 1.80 -0.41 1h1iA1 ARG 96 HG2 -2.23 -0.08 -0.43 -0.04 1.67 -1.11 1h1iA1 ARG 96 HG3 -2.27 -0.05 -0.12 -0.04 1.67 -0.81 1h1iA1 ARG 96 HD2 -2.03 -0.02 -0.02 -0.04 3.22 1.10 1h1iA1 ARG 96 HD3 -1.02 0.18 0.10 -0.04 3.22 2.45 1h1iA1 VAL 97 H -0.35 0.76 0.28 -0.55 8.24 8.37 1h1iA1 VAL 97 HA -0.26 0.10 0.93 -0.75 4.13 4.15 1h1iA1 VAL 97 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 1h1iA1 VAL 97 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.59 1h1iA1 VAL 97 HG23 -0.17 -0.01 -0.14 -0.04 0.95 0.59 1h1iA1 LEU 98 H -0.34 0.71 0.29 -0.55 8.37 8.48 1h1iA1 LEU 98 HA 0.30 0.05 0.63 -0.75 4.35 4.57 1h1iA1 LEU 98 HB2 -1.07 0.06 0.11 -0.04 1.64 0.69 1h1iA1 LEU 98 HB3 -0.34 0.03 -0.09 -0.04 1.64 1.20 1h1iA1 LEU 98 HG 0.20 -0.03 -0.21 -0.04 1.64 1.56 1h1iA1 LEU 98 HD13 -0.26 -0.02 -0.20 -0.04 0.93 0.41 1h1iA1 LEU 98 HD23 -0.02 0.02 -0.40 -0.04 0.89 0.45 1h1iA1 SER 99 H 0.11 0.11 0.16 -0.55 8.46 8.29 1h1iA1 SER 99 HA -0.03 0.35 0.87 -0.75 4.49 4.92 1h1iA1 SER 99 HB2 -0.03 -0.09 0.21 -0.04 3.95 4.01 1h1iA1 SER 99 HB3 -0.04 0.00 0.02 -0.04 3.93 3.87 1h1iA1 SER 100 H 0.01 0.11 0.12 -0.55 8.46 8.15 1h1iA1 SER 100 HA -0.00 0.10 -0.01 -0.75 4.49 3.82 1h1iA1 SER 100 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 1h1iA1 SER 100 HB3 0.04 -0.04 0.14 -0.04 3.93 4.02 1h1iA1 GLY 101 H -0.18 0.83 0.34 -0.55 8.43 8.88 1h1iA1 GLY 101 HA2 -0.09 0.00 0.37 -0.51 4.01 3.78 1h1iA1 GLY 101 HA3 0.07 0.03 0.57 -0.51 4.01 4.17 1h1iA1 ASP 102 H -0.10 0.50 -0.01 -0.55 8.40 8.24 1h1iA1 ASP 102 HA 0.06 0.10 0.71 -0.75 4.63 4.75 1h1iA1 ASP 102 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 1h1iA1 ASP 102 HB3 0.36 0.03 0.06 -0.04 2.70 3.11 1h1iA1 TYR 103 H 0.29 0.46 0.32 -0.55 8.29 8.81 1h1iA1 TYR 103 HA 0.03 0.30 1.09 -0.75 4.56 5.22 1h1iA1 TYR 103 HB2 -0.63 0.01 -0.13 -0.04 3.06 2.28 1h1iA1 TYR 103 HB3 -0.45 0.03 0.16 -0.04 2.98 2.68 1h1iA1 TYR 103 HD2 -0.11 -0.02 -0.11 -0.04 7.15 6.87 1h1iA1 TYR 103 HE2 -0.05 0.00 -0.15 -0.04 6.85 6.62 1h1iA1 GLY 104 H -0.35 0.74 0.39 -0.55 8.43 8.66 1h1iA1 GLY 104 HA2 -0.59 0.18 0.92 -0.51 4.01 4.00 1h1iA1 GLY 104 HA3 -0.24 0.00 0.36 -0.51 4.01 3.62 1h1iA1 SER 105 H -0.94 0.73 0.36 -0.55 8.46 8.07 1h1iA1 SER 105 HA -0.22 0.10 0.84 -0.75 4.49 4.45 1h1iA1 SER 105 HB2 -1.05 0.01 0.06 -0.04 3.95 2.92 1h1iA1 SER 105 HB3 -1.10 -0.09 0.18 -0.04 3.93 2.88 1h1iA1 VAL 106 H 0.10 0.65 0.23 -0.55 8.24 8.67 1h1iA1 VAL 106 HA -0.21 0.17 0.97 -0.75 4.13 4.30 1h1iA1 VAL 106 HB -0.05 -0.06 0.13 -0.04 2.12 2.10 1h1iA1 VAL 106 HG13 -0.54 0.01 -0.05 -0.04 0.97 0.36 1h1iA1 VAL 106 HG23 -0.09 -0.01 -0.32 -0.04 0.95 0.49 1h1iA1 PRO 107 HA -1.48 -0.02 0.46 -0.51 4.44 2.89 1h1iA1 PRO 107 HB2 -0.22 0.22 -0.15 -0.04 2.28 2.09 1h1iA1 PRO 107 HB3 -0.40 -0.05 0.11 -0.04 2.02 1.63 1h1iA1 PRO 107 HG2 -0.07 0.03 -0.41 -0.04 2.03 1.54 1h1iA1 PRO 107 HG3 -0.27 -0.00 -0.07 -0.04 2.03 1.64 1h1iA1 PRO 107 HD2 -0.18 0.12 -0.14 -0.04 3.68 3.44 1h1iA1 PRO 107 HD3 -0.21 0.12 -0.44 -0.04 3.65 3.08 1h1iA1 ARG 108 H -0.23 0.02 0.10 -0.55 8.46 7.80 1h1iA1 ARG 108 HA 0.01 0.21 0.58 -0.75 4.34 4.40 1h1iA1 ARG 108 HB2 -0.02 -0.09 0.02 -0.04 1.90 1.78 1h1iA1 ARG 108 HB3 0.01 0.09 -0.04 -0.04 1.80 1.82 1h1iA1 ARG 108 HG2 0.07 -0.09 -0.52 -0.04 1.67 1.08 1h1iA1 ARG 108 HG3 0.04 -0.09 -0.28 -0.04 1.67 1.30 1h1iA1 ARG 108 HD2 0.03 0.17 -0.05 -0.04 3.22 3.32 1h1iA1 ARG 108 HD3 0.05 0.09 -0.29 -0.04 3.22 3.03 1h1iA1 ASN 109 H 0.02 0.65 0.37 -0.55 8.53 9.03 1h1iA1 ASN 109 HA -0.02 -0.07 0.29 -0.75 4.76 4.20 1h1iA1 ASN 109 HB2 -0.03 0.20 -0.13 -0.04 2.88 2.88 1h1iA1 ASN 109 HB3 -0.03 -0.08 0.25 -0.04 2.79 2.89 1h1iA1 ASN 109 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 1h1iA1 ASN 109 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.66 1h1iA1 VAL 110 H -0.04 0.28 -0.13 -0.55 8.24 7.79 1h1iA1 VAL 110 HA -0.03 0.13 0.94 -0.75 4.13 4.42 1h1iA1 VAL 110 HB -0.11 0.09 0.02 -0.04 2.12 2.07 1h1iA1 VAL 110 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 1h1iA1 VAL 110 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.61 1h1iA1 THR 111 H -0.07 0.42 0.31 -0.55 8.28 8.39 1h1iA1 THR 111 HA -0.20 0.25 0.49 -0.75 4.39 4.18 1h1iA1 THR 111 HB -0.35 -0.04 0.12 -0.04 4.32 4.02 1h1iA1 THR 111 HG23 -0.80 -0.02 -0.13 -0.04 1.22 0.23 1h1iA1 HIS 112 H -0.60 0.37 0.44 -0.55 8.41 8.08 1h1iA1 HIS 112 HA -0.22 0.21 0.80 -0.75 4.63 4.67 1h1iA1 HIS 112 HB2 -0.06 0.01 0.17 -0.04 3.26 3.34 1h1iA1 HIS 112 HB3 -0.10 0.02 -0.10 -0.04 3.20 2.98 1h1iA1 HIS 112 HD2 0.31 -0.06 -0.21 -0.04 6.97 6.97 1h1iA1 HIS 112 HE1 -0.50 -0.15 -0.06 -0.04 7.75 7.00 1h1iA1 THR 113 H 0.19 0.50 0.38 -0.55 8.28 8.80 1h1iA1 THR 113 HA 0.01 0.11 0.28 -0.75 4.39 4.04 1h1iA1 THR 113 HB -0.14 0.10 -0.02 -0.04 4.32 4.23 1h1iA1 THR 113 HG23 -0.10 -0.02 -0.16 -0.04 1.22 0.89 1h1iA1 PHE 114 H -0.22 0.25 0.22 -0.55 8.34 8.03 1h1iA1 PHE 114 HA 0.47 0.29 0.84 -0.75 4.62 5.48 1h1iA1 PHE 114 HB2 0.20 0.06 0.07 -0.04 3.15 3.44 1h1iA1 PHE 114 HB3 0.02 0.02 -0.13 -0.04 3.06 2.92 1h1iA1 PHE 114 HD2 0.18 -0.01 -0.31 -0.04 7.28 7.10 1h1iA1 PHE 114 HE2 0.21 0.03 -0.17 -0.04 7.38 7.41 1h1iA1 PHE 114 HZ 0.23 0.08 -0.17 -0.04 7.32 7.41 1h1iA1 GLN 115 H 0.55 0.59 0.30 -0.55 8.47 9.36 1h1iA1 GLN 115 HA 0.17 0.07 0.75 -0.75 4.36 4.60 1h1iA1 GLN 115 HB2 0.34 -0.01 -0.20 -0.04 2.15 2.25 1h1iA1 GLN 115 HB3 0.48 -0.10 -0.02 -0.04 2.02 2.34 1h1iA1 GLN 115 HG2 0.13 0.00 -0.38 -0.04 2.40 2.11 1h1iA1 GLN 115 HG3 0.07 0.19 -0.10 -0.04 2.39 2.51 1h1iA1 GLN 115 HE21 0.06 0.04 -0.19 -0.04 6.97 6.85 1h1iA1 GLN 115 HE22 -0.02 0.41 0.00 -0.04 7.69 8.05 1h1iA1 ILE 116 H 0.15 0.23 0.12 -0.55 8.25 8.20 1h1iA1 ILE 116 HA 0.26 0.03 0.60 -0.75 4.18 4.32 1h1iA1 ILE 116 HB 0.03 0.05 0.11 -0.04 1.89 2.05 1h1iA1 ILE 116 HG12 0.24 -0.09 -0.02 -0.04 1.49 1.59 1h1iA1 ILE 116 HG13 0.07 0.07 -0.10 -0.04 1.21 1.21 1h1iA1 ILE 116 HG23 0.07 -0.01 -0.35 -0.04 0.93 0.60 1h1iA1 ILE 116 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.72 1h1iA1 GLN 117 H 0.19 0.51 0.43 -0.55 8.47 9.06 1h1iA1 GLN 117 HA 0.19 0.22 0.80 -0.75 4.36 4.82 1h1iA1 GLN 117 HB2 0.12 -0.02 -0.09 -0.04 2.15 2.12 1h1iA1 GLN 117 HB3 0.11 -0.02 -0.08 -0.04 2.02 1.99 1h1iA1 GLN 117 HG2 0.13 -0.02 -0.41 -0.04 2.40 2.06 1h1iA1 GLN 117 HG3 0.18 0.02 -0.05 -0.04 2.39 2.49 1h1iA1 GLN 117 HE21 0.02 -0.01 -0.13 -0.04 6.97 6.81 1h1iA1 GLN 117 HE22 0.04 -0.01 -0.16 -0.04 7.69 7.52 1h1iA1 ASP 118 H 0.15 0.21 0.22 -0.55 8.40 8.43 1h1iA1 ASP 118 HA 0.13 0.26 0.65 -0.75 4.63 4.91 1h1iA1 ASP 118 HB2 0.11 -0.19 0.11 -0.04 2.71 2.69 1h1iA1 ASP 118 HB3 0.10 -0.05 -0.00 -0.04 2.70 2.70 1h1iA1 PRO 119 HA 0.15 -0.06 0.50 -0.51 4.44 4.52 1h1iA1 PRO 119 HB2 0.11 0.01 0.05 -0.04 2.28 2.40 1h1iA1 PRO 119 HB3 0.13 0.05 0.12 -0.04 2.02 2.27 1h1iA1 PRO 119 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 1h1iA1 PRO 119 HG3 0.07 0.07 0.13 -0.04 2.03 2.26 1h1iA1 PRO 119 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 1h1iA1 PRO 119 HD3 0.07 0.19 0.26 -0.04 3.65 4.14 1h1iA1 ASP 120 H 0.13 0.05 -0.24 -0.55 8.40 7.79 1h1iA1 ASP 120 HA 0.26 0.27 0.82 -0.75 4.63 5.22 1h1iA1 ASP 120 HB2 0.10 -0.02 0.00 -0.04 2.71 2.75 1h1iA1 ASP 120 HB3 0.11 -0.08 0.17 -0.04 2.70 2.86 1h1iA1 THR 121 H 0.16 0.58 -0.16 -0.55 8.28 8.30 1h1iA1 THR 121 HA 0.15 0.13 0.65 -0.75 4.39 4.57 1h1iA1 THR 121 HB 0.09 0.24 0.10 -0.04 4.32 4.71 1h1iA1 THR 121 HG23 0.23 -0.01 -0.20 -0.04 1.22 1.21 1h1iA1 GLU 122 H 0.17 0.57 0.26 -0.55 8.60 9.05 1h1iA1 GLU 122 HA 0.08 0.40 0.90 -0.75 4.29 4.91 1h1iA1 GLU 122 HB2 0.21 0.05 -0.13 -0.04 2.09 2.18 1h1iA1 GLU 122 HB3 0.18 -0.17 0.11 -0.04 1.99 2.08 1h1iA1 GLU 122 HG2 0.16 -0.08 -0.22 -0.04 2.34 2.16 1h1iA1 GLU 122 HG3 0.13 0.12 -0.07 -0.04 2.34 2.48 1h1iA1 MET 123 H -0.06 0.72 0.32 -0.55 8.47 8.90 1h1iA1 MET 123 HA 0.15 0.20 0.99 -0.75 4.52 5.10 1h1iA1 MET 123 HB2 -0.30 -0.06 0.03 -0.04 2.15 1.78 1h1iA1 MET 123 HB3 -0.39 0.01 -0.07 -0.04 2.03 1.54 1h1iA1 MET 123 HG2 -0.95 -0.02 -0.19 -0.04 2.63 1.43 1h1iA1 MET 123 HG3 -0.28 0.07 -0.09 -0.04 2.56 2.22 1h1iA1 MET 123 HE3 -1.17 -0.00 -0.17 -0.04 2.10 0.71 1h1iA1 THR 124 H 0.22 0.79 0.38 -0.55 8.28 9.12 1h1iA1 THR 124 HA 0.05 0.32 1.13 -0.75 4.39 5.14 1h1iA1 THR 124 HB 0.28 -0.05 0.16 -0.04 4.32 4.67 1h1iA1 THR 124 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 1h1iA1 GLY 125 H -0.02 0.62 0.30 -0.55 8.43 8.78 1h1iA1 GLY 125 HA2 -0.14 0.43 1.05 -0.51 4.01 4.84 1h1iA1 GLY 125 HA3 -0.15 -0.04 0.28 -0.51 4.01 3.59 1h1iA1 VAL 126 H -0.05 0.48 0.24 -0.55 8.24 8.36 1h1iA1 VAL 126 HA -0.02 0.36 1.01 -0.75 4.13 4.72 1h1iA1 VAL 126 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 1h1iA1 VAL 126 HG13 -0.19 0.00 -0.19 -0.04 0.97 0.54 1h1iA1 VAL 126 HG23 -0.05 -0.01 -0.22 -0.04 0.95 0.63 1h1iA1 ILE 127 H 0.01 0.52 0.24 -0.55 8.25 8.47 1h1iA1 ILE 127 HA -0.06 0.41 1.06 -0.75 4.18 4.84 1h1iA1 ILE 127 HB 0.06 -0.17 0.01 -0.04 1.89 1.74 1h1iA1 ILE 127 HG12 -0.14 0.06 -0.21 -0.04 1.49 1.16 1h1iA1 ILE 127 HG13 -0.03 -0.09 -0.46 -0.04 1.21 0.59 1h1iA1 ILE 127 HG23 -0.18 0.05 -0.22 -0.04 0.93 0.54 1h1iA1 ILE 127 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.67 1h1iA1 VAL 128 H -0.03 0.57 0.29 -0.55 8.24 8.53 1h1iA1 VAL 128 HA -0.01 0.07 0.85 -0.75 4.13 4.29 1h1iA1 VAL 128 HB -0.41 -0.07 0.09 -0.04 2.12 1.69 1h1iA1 VAL 128 HG13 -0.13 0.08 -0.02 -0.04 0.97 0.86 1h1iA1 VAL 128 HG23 -0.95 -0.02 -0.31 -0.04 0.95 -0.37 1h1iA1 PRO 129 HA 0.05 0.28 0.38 -0.51 4.44 4.63 1h1iA1 PRO 129 HB2 0.09 0.16 0.15 -0.04 2.28 2.64 1h1iA1 PRO 129 HB3 0.04 0.03 0.19 -0.04 2.02 2.24 1h1iA1 PRO 129 HG2 -0.03 -0.02 -0.07 -0.04 2.03 1.87 1h1iA1 PRO 129 HG3 -0.07 0.00 0.10 -0.04 2.03 2.02 1h1iA1 PRO 129 HD2 -0.35 0.13 0.47 -0.04 3.68 3.89 1h1iA1 PRO 129 HD3 -0.06 0.10 0.31 -0.04 3.65 3.95 1h1iA1 GLY 130 H 0.09 0.59 -0.42 -0.55 8.43 8.14 1h1iA1 GLY 130 HA2 0.11 0.02 0.10 -0.51 4.01 3.73 1h1iA1 GLY 130 HA3 0.02 -0.02 -0.14 -0.51 4.01 3.35 1h1iA1 GLY 131 H 0.08 0.02 0.05 -0.55 8.43 8.04 1h1iA1 GLY 131 HA2 0.09 -0.10 0.34 -0.51 4.01 3.83 1h1iA1 GLY 131 HA3 0.21 0.34 0.67 -0.51 4.01 4.72 1h1iA1 PHE 132 H 0.17 0.20 -0.15 -0.55 8.34 8.01 1h1iA1 PHE 132 HA -0.26 0.19 0.29 -0.75 4.62 4.08 1h1iA1 PHE 132 HB2 -0.59 0.15 -0.06 -0.04 3.15 2.61 1h1iA1 PHE 132 HB3 -0.14 -0.06 -0.03 -0.04 3.06 2.79 1h1iA1 PHE 132 HD2 -0.48 -0.02 -0.14 -0.04 7.28 6.59 1h1iA1 PHE 132 HE2 -0.17 0.11 -0.08 -0.04 7.38 7.19 1h1iA1 PHE 132 HZ -0.04 0.01 -0.11 -0.04 7.32 7.14 1h1iA1 GLU 133 H -0.07 -0.06 -0.40 -0.55 8.60 7.52 1h1iA1 GLU 133 HA 0.01 0.09 0.09 -0.75 4.29 3.73 1h1iA1 GLU 133 HB2 -1.20 0.09 0.01 -0.04 2.09 0.95 1h1iA1 GLU 133 HB3 -0.11 0.02 0.01 -0.04 1.99 1.87 1h1iA1 GLU 133 HG2 -0.69 0.09 -0.19 -0.04 2.34 1.51 1h1iA1 GLU 133 HG3 -0.49 0.11 -0.06 -0.04 2.34 1.86 1h1iA1 ASP 134 H -0.34 0.36 -0.47 -0.55 8.40 7.40 1h1iA1 ASP 134 HA -0.38 0.02 0.38 -0.75 4.63 3.89 1h1iA1 ASP 134 HB2 -0.09 0.12 0.03 -0.04 2.71 2.72 1h1iA1 ASP 134 HB3 0.14 -0.00 -0.07 -0.04 2.70 2.72 1h1iA1 LEU 135 H -0.61 0.56 -0.18 -0.55 8.37 7.59 1h1iA1 LEU 135 HA -0.97 0.01 0.45 -0.75 4.35 3.09 1h1iA1 LEU 135 HB2 -0.93 0.08 0.12 -0.04 1.64 0.88 1h1iA1 LEU 135 HB3 -1.38 0.04 0.05 -0.04 1.64 0.30 1h1iA1 LEU 135 HG -0.68 0.07 -0.07 -0.04 1.64 0.92 1h1iA1 LEU 135 HD13 -1.06 -0.01 -0.33 -0.04 0.93 -0.51 1h1iA1 LEU 135 HD23 -0.53 -0.02 0.01 -0.04 0.89 0.30 1h1iA1 PHE 136 H -0.57 0.23 -0.22 -0.55 8.34 7.22 1h1iA1 PHE 136 HA -0.25 0.07 0.50 -0.75 4.62 4.19 1h1iA1 PHE 136 HB2 -0.21 0.06 0.03 -0.04 3.15 2.99 1h1iA1 PHE 136 HB3 -0.12 0.02 -0.07 -0.04 3.06 2.85 1h1iA1 PHE 136 HD2 -0.33 -0.02 -0.09 -0.04 7.28 6.80 1h1iA1 PHE 136 HE2 0.13 -0.00 -0.16 -0.04 7.38 7.30 1h1iA1 PHE 136 HZ 0.30 0.02 -0.15 -0.04 7.32 7.44 1h1iA1 TYR 137 H -0.41 0.40 -0.08 -0.55 8.29 7.64 1h1iA1 TYR 137 HA -0.03 0.06 0.38 -0.75 4.56 4.22 1h1iA1 TYR 137 HB2 -0.06 0.08 0.12 -0.04 3.06 3.15 1h1iA1 TYR 137 HB3 -0.04 -0.02 -0.03 -0.04 2.98 2.86 1h1iA1 TYR 137 HD2 -0.14 0.03 -0.05 -0.04 7.15 6.96 1h1iA1 TYR 137 HE2 -0.34 0.03 -0.05 -0.04 6.85 6.44 1h1iA1 TYR 138 H -0.02 0.47 -0.28 -0.55 8.29 7.91 1h1iA1 TYR 138 HA -0.07 -0.02 0.22 -0.75 4.56 3.94 1h1iA1 TYR 138 HB2 -0.29 0.04 0.12 -0.04 3.06 2.89 1h1iA1 TYR 138 HB3 -0.68 0.07 0.19 -0.04 2.98 2.53 1h1iA1 TYR 138 HD2 -0.34 0.01 -0.02 -0.04 7.15 6.75 1h1iA1 TYR 138 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1h1iA1 LEU 139 H -0.17 0.50 -0.02 -0.55 8.37 8.14 1h1iA1 LEU 139 HA -0.24 0.02 0.44 -0.75 4.35 3.81 1h1iA1 LEU 139 HB2 -0.18 0.08 0.08 -0.04 1.64 1.58 1h1iA1 LEU 139 HB3 -0.12 -0.10 0.05 -0.04 1.64 1.43 1h1iA1 LEU 139 HG -0.24 0.03 0.05 -0.04 1.64 1.43 1h1iA1 LEU 139 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 1h1iA1 LEU 139 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 1h1iA1 GLY 140 H -0.02 0.32 -0.40 -0.55 8.43 7.78 1h1iA1 GLY 140 HA2 0.03 0.07 0.55 -0.51 4.01 4.15 1h1iA1 GLY 140 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 1h1iA1 THR 141 H 0.05 0.51 0.38 -0.55 8.28 8.67 1h1iA1 THR 141 HA 0.01 0.16 0.97 -0.75 4.39 4.77 1h1iA1 THR 141 HB 0.03 -0.06 0.19 -0.04 4.32 4.44 1h1iA1 THR 141 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1h1iA1 ASN 142 H 0.02 0.11 0.13 -0.55 8.53 8.24 1h1iA1 ASN 142 HA 0.07 0.22 0.48 -0.75 4.76 4.78 1h1iA1 ASN 142 HB2 0.05 0.03 0.04 -0.04 2.88 2.96 1h1iA1 ASN 142 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 1h1iA1 ASN 142 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1h1iA1 ASN 142 HD22 0.00 0.05 0.13 -0.04 7.74 7.87 1h1iA1 ALA 143 H 0.09 0.68 0.19 -0.55 8.40 8.82 1h1iA1 ALA 143 HA 0.05 0.07 0.87 -0.75 4.34 4.57 1h1iA1 ALA 143 HB3 0.04 0.00 -0.14 -0.04 1.41 1.28 1h1iA1 THR 144 H 0.04 0.11 0.07 -0.55 8.28 7.95 1h1iA1 THR 144 HA 0.03 0.14 0.53 -0.75 4.39 4.33 1h1iA1 THR 144 HB -0.00 -0.09 0.12 -0.04 4.32 4.31 1h1iA1 THR 144 HG23 -0.06 -0.01 -0.12 -0.04 1.22 1.00 1h1iA1 ASP 145 H 0.01 0.01 -0.03 -0.55 8.40 7.85 1h1iA1 ASP 145 HA -0.02 -0.05 0.28 -0.75 4.63 4.08 1h1iA1 ASP 145 HB2 0.01 0.01 -0.19 -0.04 2.71 2.50 1h1iA1 ASP 145 HB3 -0.01 0.20 -0.12 -0.04 2.70 2.73 1h1iA1 THR 146 H -0.04 0.05 -0.04 -0.55 8.28 7.70 1h1iA1 THR 146 HA -0.11 0.16 0.20 -0.75 4.39 3.89 1h1iA1 THR 146 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1h1iA1 THR 146 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 1h1iA1 THR 147 H -0.04 -0.01 -0.27 -0.55 8.28 7.42 1h1iA1 THR 147 HA 0.09 0.15 0.37 -0.75 4.39 4.24 1h1iA1 THR 147 HB 0.02 0.06 0.08 -0.04 4.32 4.44 1h1iA1 THR 147 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1h1iA1 HIS 148 H -0.17 0.45 -0.42 -0.55 8.41 7.72 1h1iA1 HIS 148 HA 0.02 0.15 0.23 -0.75 4.63 4.27 1h1iA1 HIS 148 HB2 0.02 0.06 0.01 -0.04 3.26 3.30 1h1iA1 HIS 148 HB3 0.06 0.17 0.18 -0.04 3.20 3.56 1h1iA1 HIS 148 HD2 0.11 0.21 0.13 -0.04 6.97 7.38 1h1iA1 HIS 148 HE1 0.03 -0.07 0.03 -0.04 7.75 7.70 1h1iA1 THR 149 H -0.04 -0.17 -0.38 -0.55 8.28 7.15 1h1iA1 THR 149 HA -0.17 0.12 0.47 -0.75 4.39 4.06 1h1iA1 THR 149 HB -0.08 -0.08 -0.01 -0.04 4.32 4.11 1h1iA1 THR 149 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.86 1h1iA1 PRO 150 HA -0.38 0.09 0.34 -0.51 4.44 3.98 1h1iA1 PRO 150 HB2 -0.29 -0.04 0.04 -0.04 2.28 1.95 1h1iA1 PRO 150 HB3 -0.25 -0.00 0.02 -0.04 2.02 1.75 1h1iA1 PRO 150 HG2 -0.43 -0.02 0.05 -0.04 2.03 1.58 1h1iA1 PRO 150 HG3 -1.42 0.09 0.06 -0.04 2.03 0.71 1h1iA1 PRO 150 HD2 -0.33 0.05 0.17 -0.04 3.68 3.53 1h1iA1 PRO 150 HD3 -0.35 0.14 0.22 -0.04 3.65 3.63 1h1iA1 TYR 151 H -0.36 0.18 -0.11 -0.55 8.29 7.45 1h1iA1 TYR 151 HA -0.04 0.15 0.31 -0.75 4.56 4.23 1h1iA1 TYR 151 HB2 -0.01 0.11 0.09 -0.04 3.06 3.20 1h1iA1 TYR 151 HB3 -0.03 0.07 -0.14 -0.04 2.98 2.84 1h1iA1 TYR 151 HD2 -0.00 0.10 -0.43 -0.04 7.15 6.78 1h1iA1 TYR 151 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1h1iA1 ILE 152 H 0.17 0.20 0.01 -0.55 8.25 8.08 1h1iA1 ILE 152 HA 0.02 0.04 0.39 -0.75 4.18 3.88 1h1iA1 ILE 152 HB 0.08 0.04 0.07 -0.04 1.89 2.04 1h1iA1 ILE 152 HG12 0.07 0.03 0.00 -0.04 1.49 1.55 1h1iA1 ILE 152 HG13 0.05 0.00 -0.02 -0.04 1.21 1.20 1h1iA1 ILE 152 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 1h1iA1 ILE 152 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 1h1iA1 PRO 153 HA 0.13 0.05 0.39 -0.51 4.44 4.50 1h1iA1 PRO 153 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 1h1iA1 PRO 153 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1h1iA1 PRO 153 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.02 1h1iA1 PRO 153 HG3 -0.08 0.06 0.10 -0.04 2.03 2.06 1h1iA1 PRO 153 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1h1iA1 PRO 153 HD3 -0.07 0.29 0.30 -0.04 3.65 4.14 1h1iA1 SER 154 H 0.14 0.25 0.10 -0.55 8.46 8.39 1h1iA1 SER 154 HA 0.05 0.11 0.25 -0.75 4.49 4.15 1h1iA1 SER 154 HB2 0.07 0.06 -0.03 -0.04 3.95 4.00 1h1iA1 SER 154 HB3 0.05 -0.04 0.07 -0.04 3.93 3.96 1h1iA1 SER 159 HA -0.00 -0.06 0.22 -0.75 4.49 3.90 1h1iA1 SER 159 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1h1iA1 SER 159 HB3 0.00 0.01 0.05 -0.04 3.93 3.94 1h1iA1 SER 160 H -0.01 0.05 0.06 -0.55 8.46 8.02 1h1iA1 SER 160 HA -0.02 0.04 0.57 -0.75 4.49 4.33 1h1iA1 SER 160 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1h1iA1 SER 160 HB3 -0.02 0.18 -0.06 -0.04 3.93 3.99 1h1iA1 THR 161 H -0.04 0.02 0.10 -0.55 8.28 7.81 1h1iA1 THR 161 HA -0.06 0.11 0.38 -0.75 4.39 4.07 1h1iA1 THR 161 HB -0.05 -0.07 0.00 -0.04 4.32 4.17 1h1iA1 THR 161 HG23 -0.08 0.06 -0.37 -0.04 1.22 0.79 1h1iA1 THR 162 H -0.06 0.59 0.13 -0.55 8.28 8.40 1h1iA1 THR 162 HA -0.01 -0.03 0.41 -0.75 4.39 4.00 1h1iA1 THR 162 HB -0.02 0.05 0.10 -0.04 4.32 4.41 1h1iA1 THR 162 HG23 0.06 -0.05 -0.02 -0.04 1.22 1.17 1h1iA1 GLY 163 H 0.01 0.01 0.08 -0.55 8.43 7.98 1h1iA1 GLY 163 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 1h1iA1 GLY 163 HA3 0.01 0.16 0.41 -0.51 4.01 4.08 1h1iA1 PRO 164 HA -0.05 -0.02 0.28 -0.51 4.44 4.14 1h1iA1 PRO 164 HB2 -0.06 -0.02 -0.05 -0.04 2.28 2.11 1h1iA1 PRO 164 HB3 -0.07 0.03 0.03 -0.04 2.02 1.97 1h1iA1 PRO 164 HG2 -0.08 0.01 0.04 -0.04 2.03 1.97 1h1iA1 PRO 164 HG3 -0.10 0.05 0.02 -0.04 2.03 1.96 1h1iA1 PRO 164 HD2 -0.04 0.17 0.19 -0.04 3.68 3.96 1h1iA1 PRO 164 HD3 -0.05 0.13 0.16 -0.04 3.65 3.84 1h1iA1 ASP 165 H -0.04 0.03 0.17 -0.55 8.40 8.02 1h1iA1 ASP 165 HA -0.03 0.27 0.63 -0.75 4.63 4.74 1h1iA1 ASP 165 HB2 -0.02 -0.10 0.21 -0.04 2.71 2.76 1h1iA1 ASP 165 HB3 -0.03 0.15 0.15 -0.04 2.70 2.93 1h1iA1 SER 166 H -0.02 0.17 0.14 -0.55 8.46 8.20 1h1iA1 SER 166 HA -0.02 0.15 0.26 -0.75 4.49 4.12 1h1iA1 SER 166 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1h1iA1 SER 166 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 1h1iA1 SER 167 H -0.02 0.04 -0.12 -0.55 8.46 7.82 1h1iA1 SER 167 HA -0.01 0.12 0.43 -0.75 4.49 4.28 1h1iA1 SER 167 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.91 1h1iA1 SER 167 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 1h1iA1 THR 168 H -0.02 0.00 -0.27 -0.55 8.28 7.44 1h1iA1 THR 168 HA -0.02 0.08 0.33 -0.75 4.39 4.04 1h1iA1 THR 168 HB -0.04 -0.00 0.10 -0.04 4.32 4.33 1h1iA1 THR 168 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.07 1h1iA1 ILE 169 H -0.03 0.62 -0.19 -0.55 8.25 8.10 1h1iA1 ILE 169 HA -0.06 0.04 0.37 -0.75 4.18 3.78 1h1iA1 ILE 169 HB -0.05 0.10 -0.04 -0.04 1.89 1.85 1h1iA1 ILE 169 HG12 -0.06 -0.07 -0.05 -0.04 1.49 1.26 1h1iA1 ILE 169 HG13 -0.10 -0.03 0.00 -0.04 1.21 1.04 1h1iA1 ILE 169 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1h1iA1 ILE 169 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.64 1h1iA1 SER 170 H -0.02 0.36 -0.56 -0.55 8.46 7.69 1h1iA1 SER 170 HA -0.01 -0.00 0.69 -0.75 4.49 4.42 1h1iA1 SER 170 HB2 -0.00 0.14 0.13 -0.04 3.95 4.18 1h1iA1 SER 170 HB3 0.01 -0.08 0.21 -0.04 3.93 4.03 1h1iA1 THR 171 H -0.02 0.26 -0.43 -0.55 8.28 7.54 1h1iA1 THR 171 HA -0.01 0.10 0.67 -0.75 4.39 4.40 1h1iA1 THR 171 HB -0.00 0.31 0.12 -0.04 4.32 4.70 1h1iA1 THR 171 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1h1iA1 LEU 172 H -0.06 0.26 -0.06 -0.55 8.37 7.96 1h1iA1 LEU 172 HA 0.10 0.12 0.33 -0.75 4.35 4.14 1h1iA1 LEU 172 HB2 -0.07 0.20 0.08 -0.04 1.64 1.82 1h1iA1 LEU 172 HB3 -0.03 -0.06 0.16 -0.04 1.64 1.67 1h1iA1 LEU 172 HG -0.02 0.16 -0.00 -0.04 1.64 1.73 1h1iA1 LEU 172 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.72 1h1iA1 LEU 172 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1h1iA1 GLN 173 H -0.12 0.20 -0.24 -0.55 8.47 7.77 1h1iA1 GLN 173 HA -0.63 0.17 0.33 -0.75 4.36 3.47 1h1iA1 GLN 173 HB2 -0.12 0.01 0.04 -0.04 2.15 2.04 1h1iA1 GLN 173 HB3 -0.20 0.00 0.02 -0.04 2.02 1.79 1h1iA1 GLN 173 HG2 -0.03 0.00 0.01 -0.04 2.40 2.34 1h1iA1 GLN 173 HG3 -0.49 0.09 0.02 -0.04 2.39 1.96 1h1iA1 GLN 173 HE21 -0.00 0.16 0.08 -0.04 6.97 7.17 1h1iA1 GLN 173 HE22 0.04 -0.05 0.02 -0.04 7.69 7.66 1h1iA1 SER 174 H -0.13 0.15 -0.17 -0.55 8.46 7.76 1h1iA1 SER 174 HA -0.18 0.08 0.43 -0.75 4.49 4.07 1h1iA1 SER 174 HB2 -0.22 0.00 0.09 -0.04 3.95 3.78 1h1iA1 SER 174 HB3 -0.39 0.02 0.04 -0.04 3.93 3.56 1h1iA1 PHE 175 H -0.04 0.26 -0.40 -0.55 8.34 7.61 1h1iA1 PHE 175 HA -0.21 0.14 0.63 -0.75 4.62 4.42 1h1iA1 PHE 175 HB2 -0.26 0.12 0.08 -0.04 3.15 3.06 1h1iA1 PHE 175 HB3 -0.46 -0.03 0.13 -0.04 3.06 2.66 1h1iA1 PHE 175 HD2 -0.36 -0.04 -0.08 -0.04 7.28 6.76 1h1iA1 PHE 175 HE2 -0.63 0.01 -0.13 -0.04 7.38 6.60 1h1iA1 PHE 175 HZ -1.21 0.01 -0.06 -0.04 7.32 6.03 1h1iA1 ASP 176 H -0.01 0.51 -0.46 -0.55 8.40 7.89 1h1iA1 ASP 176 HA 0.25 0.03 0.32 -0.75 4.63 4.48 1h1iA1 ASP 176 HB2 0.35 0.05 -0.11 -0.04 2.71 2.95 1h1iA1 ASP 176 HB3 0.48 0.18 0.22 -0.04 2.70 3.54 1h1iA1 VAL 177 H -0.05 0.34 -0.14 -0.55 8.24 7.83 1h1iA1 VAL 177 HA 0.32 0.29 0.89 -0.75 4.13 4.88 1h1iA1 VAL 177 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 1h1iA1 VAL 177 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.62 1h1iA1 VAL 177 HG23 0.19 0.03 -0.21 -0.04 0.95 0.92 1h1iA1 TYR 178 H 0.27 0.66 0.22 -0.55 8.29 8.89 1h1iA1 TYR 178 HA 0.05 0.09 0.90 -0.75 4.56 4.84 1h1iA1 TYR 178 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 1h1iA1 TYR 178 HB3 0.03 0.06 -0.04 -0.04 2.98 2.99 1h1iA1 TYR 178 HD2 0.08 0.08 -0.16 -0.04 7.15 7.11 1h1iA1 TYR 178 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.79 1h1iA1 ALA 179 H 0.07 0.11 0.14 -0.55 8.40 8.18 1h1iA1 ALA 179 HA 0.05 0.19 0.32 -0.75 4.34 4.15 1h1iA1 ALA 179 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1h1iA1 GLU 180 H 0.01 0.69 0.08 -0.55 8.60 8.84 1h1iA1 GLU 180 HA 0.03 0.09 0.63 -0.75 4.29 4.28 1h1iA1 GLU 180 HB2 -0.10 0.03 -0.09 -0.04 2.09 1.88 1h1iA1 GLU 180 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1h1iA1 GLU 180 HG2 -0.01 0.07 -0.40 -0.04 2.34 1.96 1h1iA1 GLU 180 HG3 -0.09 -0.01 -0.20 -0.04 2.34 2.01 1h1iA1 LEU 181 H 0.03 0.18 -0.11 -0.55 8.37 7.93 1h1iA1 LEU 181 HA 0.02 0.17 0.29 -0.75 4.35 4.07 1h1iA1 LEU 181 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 1h1iA1 LEU 181 HB3 0.00 0.03 -0.01 -0.04 1.64 1.63 1h1iA1 LEU 181 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 1h1iA1 LEU 181 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1h1iA1 LEU 181 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 1h1iA1 SER 182 H 0.04 0.01 -0.34 -0.55 8.46 7.62 1h1iA1 SER 182 HA 0.01 0.18 0.66 -0.75 4.49 4.58 1h1iA1 SER 182 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1h1iA1 SER 182 HB3 0.02 -0.05 -0.00 -0.04 3.93 3.86 1h1iA1 PHE 183 H 0.16 0.34 -0.36 -0.55 8.34 7.93 1h1iA1 PHE 183 HA -0.04 0.00 0.47 -0.75 4.62 4.29 1h1iA1 PHE 183 HB2 -0.05 -0.06 0.02 -0.04 3.15 3.02 1h1iA1 PHE 183 HB3 -0.08 0.10 0.06 -0.04 3.06 3.10 1h1iA1 PHE 183 HD2 -0.09 0.01 -0.20 -0.04 7.28 6.95 1h1iA1 PHE 183 HE2 -0.07 -0.02 -0.22 -0.04 7.38 7.03 1h1iA1 PHE 183 HZ 0.12 -0.02 -0.32 -0.04 7.32 7.06 1h1iA1 THR 184 H -0.49 0.14 0.07 -0.55 8.28 7.45 1h1iA1 THR 184 HA -0.25 0.24 0.82 -0.75 4.39 4.45 1h1iA1 THR 184 HB -0.23 -0.07 0.09 -0.04 4.32 4.07 1h1iA1 THR 184 HG23 -0.16 0.02 -0.14 -0.04 1.22 0.90 1h1iA1 PRO 185 HA -0.63 -0.02 0.29 -0.51 4.44 3.58 1h1iA1 PRO 185 HB2 -0.94 0.04 -0.07 -0.04 2.28 1.27 1h1iA1 PRO 185 HB3 -2.29 0.00 -0.05 -0.04 2.02 -0.37 1h1iA1 PRO 185 HG2 -0.57 0.02 -0.01 -0.04 2.03 1.43 1h1iA1 PRO 185 HG3 -0.34 0.03 -0.08 -0.04 2.03 1.60 1h1iA1 PRO 185 HD2 -0.31 0.08 0.11 -0.04 3.68 3.51 1h1iA1 PRO 185 HD3 -0.23 0.36 0.02 -0.04 3.65 3.76 1h1iA1 ARG 186 H 0.14 0.06 0.08 -0.55 8.46 8.19 1h1iA1 ARG 186 HA -0.03 0.11 0.34 -0.75 4.34 4.00 1h1iA1 ARG 186 HB2 0.04 -0.12 0.02 -0.04 1.90 1.80 1h1iA1 ARG 186 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 1h1iA1 ARG 186 HG2 0.29 0.01 -0.08 -0.04 1.67 1.86 1h1iA1 ARG 186 HG3 0.13 -0.10 -0.24 -0.04 1.67 1.41 1h1iA1 ARG 186 HD2 0.05 0.14 -0.19 -0.04 3.22 3.18 1h1iA1 ARG 186 HD3 -0.01 0.03 -0.32 -0.04 3.22 2.88 1h1iA1 THR 187 H 0.03 0.13 0.06 -0.55 8.28 7.95 1h1iA1 THR 187 HA 0.14 0.23 0.82 -0.75 4.39 4.82 1h1iA1 THR 187 HB 0.04 0.00 0.17 -0.04 4.32 4.48 1h1iA1 THR 187 HG23 0.01 0.07 -0.18 -0.04 1.22 1.07 1h1iA1 ASP 188 H 0.04 0.12 -0.27 -0.55 8.40 7.74 1h1iA1 ASP 188 HA 0.01 0.29 0.86 -0.75 4.63 5.03 1h1iA1 ASP 188 HB2 -0.01 0.02 0.14 -0.04 2.71 2.83 1h1iA1 ASP 188 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1h1iA1 THR 189 H 0.02 0.06 -0.43 -0.55 8.28 7.39 1h1iA1 THR 189 HA -0.07 0.19 0.22 -0.75 4.39 3.98 1h1iA1 THR 189 HB -0.02 0.00 -0.14 -0.04 4.32 4.13 1h1iA1 THR 189 HG23 -0.14 -0.03 -0.36 -0.04 1.22 0.64 1h1iA1 VAL 190 H -0.05 0.70 0.28 -0.55 8.24 8.62 1h1iA1 VAL 190 HA -0.01 0.09 0.51 -0.75 4.13 3.96 1h1iA1 VAL 190 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1h1iA1 VAL 190 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.94 1h1iA1 VAL 190 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.75 1h1iA1 ASN 191 H -0.01 0.15 0.10 -0.55 8.53 8.23 1h1iA1 ASN 191 HA 0.00 0.01 0.30 -0.75 4.76 4.33 1h1iA1 ASN 191 HB2 0.01 0.14 0.02 -0.04 2.88 3.01 1h1iA1 ASN 191 HB3 0.01 0.05 0.23 -0.04 2.79 3.04 1h1iA1 ASN 191 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 1h1iA1 ASN 191 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1h1iA1 GLY 192 H -0.02 -0.01 -0.53 -0.55 8.43 7.33 1h1iA1 GLY 192 HA2 -0.04 -0.05 0.18 -0.51 4.01 3.59 1h1iA1 GLY 192 HA3 0.13 0.15 0.32 -0.51 4.01 4.11 1h1iA1 THR 193 H -0.06 0.48 -0.20 -0.55 8.28 7.94 1h1iA1 THR 193 HA -0.40 0.24 0.87 -0.75 4.39 4.35 1h1iA1 THR 193 HB -0.12 -0.01 -0.27 -0.04 4.32 3.87 1h1iA1 THR 193 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1h1iA1 ALA 194 H -0.30 0.66 0.30 -0.55 8.40 8.51 1h1iA1 ALA 194 HA -0.09 0.07 -0.04 -0.75 4.34 3.52 1h1iA1 ALA 194 HB3 -0.07 0.00 -0.14 -0.04 1.41 1.16 1h1iA1 PRO 195 HA -0.04 0.08 0.30 -0.51 4.44 4.27 1h1iA1 PRO 195 HB2 -0.02 -0.10 0.07 -0.04 2.28 2.19 1h1iA1 PRO 195 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1h1iA1 PRO 195 HG2 -0.02 0.02 -0.10 -0.04 2.03 1.89 1h1iA1 PRO 195 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1h1iA1 PRO 195 HD2 -0.05 0.11 0.31 -0.04 3.68 4.00 1h1iA1 PRO 195 HD3 -0.03 0.38 0.28 -0.04 3.65 4.24 1h1iA1 ALA 196 H -0.02 0.12 0.12 -0.55 8.40 8.07 1h1iA1 ALA 196 HA -0.03 0.16 0.20 -0.75 4.34 3.92 1h1iA1 ALA 196 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1h1iA1 ASN 197 H -0.02 -0.02 -0.30 -0.55 8.53 7.65 1h1iA1 ASN 197 HA -0.01 0.16 0.51 -0.75 4.76 4.66 1h1iA1 ASN 197 HB2 -0.01 -0.07 0.08 -0.04 2.88 2.84 1h1iA1 ASN 197 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 1h1iA1 ASN 197 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1h1iA1 ASN 197 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 1h1iA1 THR 198 H -0.02 0.57 -0.10 -0.55 8.28 8.18 1h1iA1 THR 198 HA 0.00 0.11 0.74 -0.75 4.39 4.49 1h1iA1 THR 198 HB -0.04 -0.05 -0.05 -0.04 4.32 4.14 1h1iA1 THR 198 HG23 -0.05 -0.01 -0.34 -0.04 1.22 0.77 1h1iA1 VAL 199 H 0.04 0.21 0.10 -0.55 8.24 8.04 1h1iA1 VAL 199 HA -0.04 0.16 0.83 -0.75 4.13 4.33 1h1iA1 VAL 199 HB 0.02 0.04 0.11 -0.04 2.12 2.24 1h1iA1 VAL 199 HG13 -0.19 0.00 -0.33 -0.04 0.97 0.42 1h1iA1 VAL 199 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1h1iA1 TRP 200 H 0.00 0.27 0.00 -0.55 7.97 7.69 1h1iA1 TRP 200 HA -0.23 0.09 0.82 -0.75 4.62 4.55 1h1iA1 TRP 200 HB2 -0.15 0.02 -0.31 -0.04 3.23 2.74 1h1iA1 TRP 200 HB3 -0.11 0.09 0.02 -0.04 3.23 3.19 1h1iA1 TRP 200 HD1 -0.05 0.07 -0.03 -0.04 7.22 7.17 1h1iA1 TRP 200 HE1 -0.02 0.51 0.10 -0.04 10.20 10.74 1h1iA1 TRP 200 HE3 -0.11 0.24 0.13 -0.04 7.59 7.80 1h1iA1 TRP 200 HZ2 -0.05 -0.05 -0.11 -0.04 7.44 7.19 1h1iA1 TRP 200 HZ3 0.07 -0.03 -0.51 -0.04 7.13 6.62 1h1iA1 TRP 200 HH2 0.02 0.05 -0.25 -0.04 7.19 6.97 1h1iA1 HIS 201 H -1.02 0.16 0.09 -0.55 8.41 7.10 1h1iA1 HIS 201 HA -0.84 0.03 0.29 -0.75 4.63 3.36 1h1iA1 HIS 201 HB2 -0.37 0.27 0.05 -0.04 3.26 3.18 1h1iA1 HIS 201 HB3 -0.18 -0.01 0.22 -0.04 3.20 3.20 1h1iA1 HIS 201 HD2 -1.71 0.08 -0.13 -0.04 6.97 5.17 1h1iA1 HIS 201 HE1 -0.13 0.03 0.02 -0.04 7.75 7.63 1h1iA1 THR 202 H -0.70 -0.02 -0.37 -0.55 8.28 6.64 1h1iA1 THR 202 HA -0.38 0.25 0.93 -0.75 4.39 4.43 1h1iA1 THR 202 HB -0.17 -0.01 0.13 -0.04 4.32 4.23 1h1iA1 THR 202 HG23 -0.10 0.08 -0.13 -0.04 1.22 1.03 1h1iA1 GLY 203 H -1.65 0.15 -0.00 -0.55 8.43 6.38 1h1iA1 GLY 203 HA2 -0.30 0.07 0.38 -0.51 4.01 3.65 1h1iA1 GLY 203 HA3 -0.27 0.10 0.32 -0.51 4.01 3.65 1h1iA1 ALA 204 H 0.09 0.08 0.13 -0.55 8.40 8.15 1h1iA1 ALA 204 HA 0.34 0.26 0.48 -0.75 4.34 4.67 1h1iA1 ALA 204 HB3 0.12 -0.01 0.06 -0.04 1.41 1.54 1h1iA1 ASN 205 H 0.21 0.59 0.20 -0.55 8.53 8.98 1h1iA1 ASN 205 HA 0.13 0.13 0.99 -0.75 4.76 5.25 1h1iA1 ASN 205 HB2 0.25 -0.12 0.10 -0.04 2.88 3.06 1h1iA1 ASN 205 HB3 0.27 0.23 0.15 -0.04 2.79 3.40 1h1iA1 ASN 205 HD21 0.16 0.20 0.01 -0.04 7.03 7.36 1h1iA1 ASN 205 HD22 0.16 0.00 0.14 -0.04 7.74 7.99 1h1iA1 ALA 206 H 0.11 0.14 0.14 -0.55 8.40 8.25 1h1iA1 ALA 206 HA 0.10 0.12 0.88 -0.75 4.34 4.69 1h1iA1 ALA 206 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1h1iA1 LEU 207 H 0.03 0.08 0.12 -0.55 8.37 8.05 1h1iA1 LEU 207 HA -0.37 0.09 0.54 -0.75 4.35 3.85 1h1iA1 LEU 207 HB2 -0.06 -0.05 0.02 -0.04 1.64 1.52 1h1iA1 LEU 207 HB3 -0.31 0.02 -0.02 -0.04 1.64 1.29 1h1iA1 LEU 207 HG 0.23 0.12 -0.03 -0.04 1.64 1.91 1h1iA1 LEU 207 HD13 0.17 0.05 -0.03 -0.04 0.93 1.08 1h1iA1 LEU 207 HD23 0.10 -0.07 -0.33 -0.04 0.89 0.56 1h1iA1 ALA 208 H -1.61 0.11 0.07 -0.55 8.40 6.42 1h1iA1 ALA 208 HA -0.12 0.04 0.39 -0.75 4.34 3.89 1h1iA1 ALA 208 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1h1iA1 SER 209 H -0.03 0.12 0.16 -0.55 8.46 8.16 1h1iA1 SER 209 HA -0.02 0.10 0.41 -0.75 4.49 4.21 1h1iA1 SER 209 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1h1iA1 SER 209 HB3 0.00 -0.02 0.07 -0.04 3.93 3.95 1h1iA1 THR 210 H -0.01 0.17 -0.22 -0.55 8.28 7.68 1h1iA1 THR 210 HA 0.02 0.13 0.45 -0.75 4.39 4.23 1h1iA1 THR 210 HB 0.01 0.05 -0.26 -0.04 4.32 4.09 1h1iA1 THR 210 HG23 0.02 0.04 -0.16 -0.04 1.22 1.07 1h1iA1 ALA 211 H 0.04 0.14 0.15 -0.55 8.40 8.18 1h1iA1 ALA 211 HA 0.10 0.05 0.55 -0.75 4.34 4.28 1h1iA1 ALA 211 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1h1iA1 GLY 212 H 0.02 0.17 0.18 -0.55 8.43 8.26 1h1iA1 GLY 212 HA2 -0.04 0.07 0.32 -0.51 4.01 3.85 1h1iA1 GLY 212 HA3 0.00 0.16 0.73 -0.51 4.01 4.39 1h1iA1 ASP 213 H 0.06 0.19 -0.15 -0.55 8.40 7.96 1h1iA1 ASP 213 HA 0.03 0.18 0.87 -0.75 4.63 4.95 1h1iA1 ASP 213 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1h1iA1 ASP 213 HB3 0.07 0.12 0.03 -0.04 2.70 2.88 1h1iA1 PRO 214 HA -0.17 0.20 0.59 -0.51 4.44 4.55 1h1iA1 PRO 214 HB2 -0.30 0.01 0.01 -0.04 2.28 1.96 1h1iA1 PRO 214 HB3 -0.15 0.03 0.13 -0.04 2.02 1.99 1h1iA1 PRO 214 HG2 0.05 0.02 -0.00 -0.04 2.03 2.05 1h1iA1 PRO 214 HG3 0.03 -0.03 -0.13 -0.04 2.03 1.85 1h1iA1 PRO 214 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1h1iA1 PRO 214 HD3 -0.01 0.19 0.13 -0.04 3.65 3.91 1h1iA1 TYR 215 H -0.68 0.42 0.39 -0.55 8.29 7.86 1h1iA1 TYR 215 HA -0.08 0.10 0.46 -0.75 4.56 4.29 1h1iA1 TYR 215 HB2 0.08 0.10 0.15 -0.04 3.06 3.35 1h1iA1 TYR 215 HB3 0.02 0.11 0.03 -0.04 2.98 3.10 1h1iA1 TYR 215 HD2 0.10 0.23 -0.20 -0.04 7.15 7.24 1h1iA1 TYR 215 HE2 0.25 0.10 0.02 -0.04 6.85 7.18 1h1iA1 PHE 216 H 0.38 0.31 0.22 -0.55 8.34 8.70 1h1iA1 PHE 216 HA -0.07 0.21 1.05 -0.75 4.62 5.05 1h1iA1 PHE 216 HB2 -0.20 -0.00 0.03 -0.04 3.15 2.93 1h1iA1 PHE 216 HB3 -0.34 0.06 0.05 -0.04 3.06 2.79 1h1iA1 PHE 216 HD2 -0.25 0.00 -0.06 -0.04 7.28 6.93 1h1iA1 PHE 216 HE2 -0.20 0.02 -0.18 -0.04 7.38 6.98 1h1iA1 PHE 216 HZ -0.15 0.06 -0.23 -0.04 7.32 6.97 1h1iA1 ILE 217 H 0.41 0.62 0.27 -0.55 8.25 9.00 1h1iA1 ILE 217 HA 0.39 0.14 0.91 -0.75 4.18 4.87 1h1iA1 ILE 217 HB 0.28 -0.04 0.11 -0.04 1.89 2.21 1h1iA1 ILE 217 HG12 0.38 0.09 -0.22 -0.04 1.49 1.70 1h1iA1 ILE 217 HG13 0.52 -0.11 -0.52 -0.04 1.21 1.06 1h1iA1 ILE 217 HG23 0.35 0.03 -0.09 -0.04 0.93 1.18 1h1iA1 ILE 217 HD13 0.47 -0.01 -0.03 -0.04 0.88 1.28 1h1iA1 ALA 218 H -0.02 0.17 0.10 -0.55 8.40 8.11 1h1iA1 ALA 218 HA -0.56 0.06 0.71 -0.75 4.34 3.80 1h1iA1 ALA 218 HB3 -1.65 0.03 0.10 -0.04 1.41 -0.15 1h1iA1 ASN 219 H -0.10 0.11 0.04 -0.55 8.53 8.03 1h1iA1 ASN 219 HA 0.15 0.11 0.25 -0.75 4.76 4.52 1h1iA1 ASN 219 HB2 0.08 0.03 -0.06 -0.04 2.88 2.89 1h1iA1 ASN 219 HB3 0.09 -0.04 0.14 -0.04 2.79 2.94 1h1iA1 ASN 219 HD21 0.08 -0.06 -0.03 -0.04 7.03 6.98 1h1iA1 ASN 219 HD22 0.07 0.08 0.03 -0.04 7.74 7.88 1h1iA1 GLY 220 H 0.12 0.14 0.18 -0.55 8.43 8.32 1h1iA1 GLY 220 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1h1iA1 GLY 220 HA3 -0.25 0.11 0.48 -0.51 4.01 3.85 1h1iA1 TRP 221 H 0.19 0.53 -0.11 -0.55 7.97 8.03 1h1iA1 TRP 221 HA -0.03 0.19 0.64 -0.75 4.62 4.67 1h1iA1 TRP 221 HB2 -0.14 0.00 0.04 -0.04 3.23 3.09 1h1iA1 TRP 221 HB3 -0.06 0.02 0.10 -0.04 3.23 3.25 1h1iA1 TRP 221 HD1 -0.42 -0.05 -0.38 -0.04 7.22 6.33 1h1iA1 TRP 221 HE1 -0.11 0.04 -0.07 -0.04 10.20 10.02 1h1iA1 TRP 221 HE3 -0.05 -0.01 -0.38 -0.04 7.59 7.11 1h1iA1 TRP 221 HZ2 -0.05 0.09 -0.13 -0.04 7.44 7.31 1h1iA1 TRP 221 HZ3 -0.04 -0.01 -0.15 -0.04 7.13 6.88 1h1iA1 TRP 221 HH2 -0.04 0.02 -0.18 -0.04 7.19 6.95 1h1iA1 GLY 222 H 0.21 -0.03 -0.05 -0.55 8.43 8.02 1h1iA1 GLY 222 HA2 0.20 0.35 0.75 -0.51 4.01 4.81 1h1iA1 GLY 222 HA3 0.24 0.03 0.34 -0.51 4.01 4.12 1h1iA1 PRO 223 HA -0.01 0.07 0.59 -0.51 4.44 4.58 1h1iA1 PRO 223 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1h1iA1 PRO 223 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1h1iA1 PRO 223 HG2 0.17 0.04 0.10 -0.04 2.03 2.31 1h1iA1 PRO 223 HG3 0.13 -0.06 0.11 -0.04 2.03 2.17 1h1iA1 PRO 223 HD2 0.19 0.09 0.27 -0.04 3.68 4.19 1h1iA1 PRO 223 HD3 0.13 0.25 0.32 -0.04 3.65 4.31 1h1iA1 LYS 224 H -0.20 0.23 0.32 -0.55 8.42 8.21 1h1iA1 LYS 224 HA 0.06 0.34 1.03 -0.75 4.32 5.00 1h1iA1 LYS 224 HB2 0.03 0.16 -0.01 -0.04 1.87 2.02 1h1iA1 LYS 224 HB3 0.16 -0.04 -0.10 -0.04 1.79 1.77 1h1iA1 LYS 224 HG2 0.08 -0.06 -0.23 -0.04 1.46 1.21 1h1iA1 LYS 224 HG3 0.04 0.12 -0.64 -0.04 1.46 0.94 1h1iA1 LYS 224 HD2 0.10 0.11 -0.37 -0.04 1.69 1.48 1h1iA1 LYS 224 HD3 0.03 -0.11 -0.24 -0.04 1.68 1.32 1h1iA1 LYS 224 HE2 -0.07 -0.01 -0.30 -0.04 2.99 2.57 1h1iA1 LYS 224 HE3 -0.10 -0.20 -0.49 -0.04 2.99 2.16 1h1iA1 TYR 225 H 0.20 0.53 0.34 -0.55 8.29 8.81 1h1iA1 TYR 225 HA 0.14 0.21 0.99 -0.75 4.56 5.15 1h1iA1 TYR 225 HB2 0.02 -0.09 0.08 -0.04 3.06 3.03 1h1iA1 TYR 225 HB3 0.04 0.08 -0.03 -0.04 2.98 3.02 1h1iA1 TYR 225 HD2 0.04 0.08 -0.23 -0.04 7.15 7.00 1h1iA1 TYR 225 HE2 0.04 -0.01 -0.13 -0.04 6.85 6.71 1h1iA1 LEU 226 H 0.12 0.56 0.26 -0.55 8.37 8.77 1h1iA1 LEU 226 HA -0.16 0.24 1.03 -0.75 4.35 4.71 1h1iA1 LEU 226 HB2 -1.18 -0.03 0.03 -0.04 1.64 0.42 1h1iA1 LEU 226 HB3 -0.34 0.00 0.14 -0.04 1.64 1.40 1h1iA1 LEU 226 HG -0.27 -0.01 -0.37 -0.04 1.64 0.95 1h1iA1 LEU 226 HD13 -0.56 0.04 -0.07 -0.04 0.93 0.29 1h1iA1 LEU 226 HD23 -1.36 -0.01 -0.03 -0.04 0.89 -0.55 1h1iA1 ASN 227 H -0.02 0.85 0.40 -0.55 8.53 9.21 1h1iA1 ASN 227 HA -0.01 0.18 0.97 -0.75 4.76 5.15 1h1iA1 ASN 227 HB2 0.04 0.14 -0.04 -0.04 2.88 2.98 1h1iA1 ASN 227 HB3 0.05 -0.04 0.14 -0.04 2.79 2.89 1h1iA1 ASN 227 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 1h1iA1 ASN 227 HD22 0.05 0.45 -0.02 -0.04 7.74 8.18 1h1iA1 SER 228 H -0.05 0.24 0.12 -0.55 8.46 8.23 1h1iA1 SER 228 HA -0.05 0.31 0.93 -0.75 4.49 4.93 1h1iA1 SER 228 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1h1iA1 SER 228 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.95 1h1iA1 GLN 229 H -0.24 0.08 -0.11 -0.55 8.47 7.65 1h1iA1 GLN 229 HA -0.35 0.08 0.41 -0.75 4.36 3.75 1h1iA1 GLN 229 HB2 -0.43 0.00 0.09 -0.04 2.15 1.77 1h1iA1 GLN 229 HB3 -1.51 0.00 0.01 -0.04 2.02 0.48 1h1iA1 GLN 229 HG2 -0.48 -0.00 0.01 -0.04 2.40 1.89 1h1iA1 GLN 229 HG3 -0.95 0.01 -0.02 -0.04 2.39 1.39 1h1iA1 GLN 229 HE21 -0.17 -0.03 0.08 -0.04 6.97 6.81 1h1iA1 GLN 229 HE22 -0.29 0.02 0.18 -0.04 7.69 7.56 1h1iA1 TYR 230 H -0.19 0.17 -0.29 -0.55 8.29 7.43 1h1iA1 TYR 230 HA -0.16 0.21 0.85 -0.75 4.56 4.71 1h1iA1 TYR 230 HB2 -0.05 -0.02 0.06 -0.04 3.06 3.01 1h1iA1 TYR 230 HB3 -0.12 0.07 0.09 -0.04 2.98 2.98 1h1iA1 TYR 230 HD2 -0.02 0.08 -0.09 -0.04 7.15 7.08 1h1iA1 TYR 230 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 1h1iA1 GLY 231 H -0.24 0.14 -0.13 -0.55 8.43 7.66 1h1iA1 GLY 231 HA2 -0.30 -0.03 0.32 -0.51 4.01 3.50 1h1iA1 GLY 231 HA3 -0.13 0.26 0.77 -0.51 4.01 4.39 1h1iA1 TYR 232 H 0.02 0.17 0.15 -0.55 8.29 8.08 1h1iA1 TYR 232 HA -0.10 0.33 1.01 -0.75 4.56 5.05 1h1iA1 TYR 232 HB2 -0.73 -0.05 0.15 -0.04 3.06 2.38 1h1iA1 TYR 232 HB3 -0.25 0.00 -0.05 -0.04 2.98 2.64 1h1iA1 TYR 232 HD2 -0.26 0.05 -0.04 -0.04 7.15 6.85 1h1iA1 TYR 232 HE2 -0.16 0.04 -0.15 -0.04 6.85 6.54 1h1iA1 GLN 233 H 0.05 0.60 0.37 -0.55 8.47 8.94 1h1iA1 GLN 233 HA 0.01 0.33 1.04 -0.75 4.36 4.98 1h1iA1 GLN 233 HB2 0.05 -0.09 0.05 -0.04 2.15 2.12 1h1iA1 GLN 233 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.95 1h1iA1 GLN 233 HG2 0.03 0.05 -0.03 -0.04 2.40 2.40 1h1iA1 GLN 233 HG3 0.05 -0.02 -0.60 -0.04 2.39 1.78 1h1iA1 GLN 233 HE21 0.23 -0.02 -0.11 -0.04 6.97 7.03 1h1iA1 GLN 233 HE22 0.26 -0.02 -0.18 -0.04 7.69 7.70 1h1iA1 ILE 234 H 0.03 0.58 0.29 -0.55 8.25 8.60 1h1iA1 ILE 234 HA 0.04 0.39 1.15 -0.75 4.18 5.00 1h1iA1 ILE 234 HB 0.15 -0.08 0.09 -0.04 1.89 2.01 1h1iA1 ILE 234 HG12 -0.06 0.02 -0.19 -0.04 1.49 1.22 1h1iA1 ILE 234 HG13 0.11 -0.13 -0.42 -0.04 1.21 0.73 1h1iA1 ILE 234 HG23 0.20 0.02 -0.23 -0.04 0.93 0.88 1h1iA1 ILE 234 HD13 0.36 0.06 -0.52 -0.04 0.88 0.74 1h1iA1 VAL 235 H 0.08 0.57 0.31 -0.55 8.24 8.66 1h1iA1 VAL 235 HA -0.07 0.25 0.97 -0.75 4.13 4.53 1h1iA1 VAL 235 HB 0.07 -0.02 0.09 -0.04 2.12 2.22 1h1iA1 VAL 235 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 1h1iA1 VAL 235 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.73 1h1iA1 ALA 236 H -0.12 0.62 0.25 -0.55 8.40 8.60 1h1iA1 ALA 236 HA 0.06 0.42 0.95 -0.75 4.34 5.02 1h1iA1 ALA 236 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.36 1h1iA1 PRO 237 HA -0.13 -0.02 0.55 -0.51 4.44 4.33 1h1iA1 PRO 237 HB2 0.12 0.02 -0.07 -0.04 2.28 2.31 1h1iA1 PRO 237 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 1h1iA1 PRO 237 HG2 0.15 0.02 -0.08 -0.04 2.03 2.08 1h1iA1 PRO 237 HG3 -0.01 -0.03 -0.12 -0.04 2.03 1.83 1h1iA1 PRO 237 HD2 0.23 0.26 0.06 -0.04 3.68 4.19 1h1iA1 PRO 237 HD3 0.24 0.28 -0.18 -0.04 3.65 3.96 1h1iA1 PHE 238 H -0.06 0.60 0.50 -0.55 8.34 8.82 1h1iA1 PHE 238 HA 0.00 0.20 0.87 -0.75 4.62 4.94 1h1iA1 PHE 238 HB2 -0.36 -0.02 -0.17 -0.04 3.15 2.56 1h1iA1 PHE 238 HB3 -1.13 -0.03 -0.13 -0.04 3.06 1.74 1h1iA1 PHE 238 HD2 -0.22 0.08 -0.18 -0.04 7.28 6.91 1h1iA1 PHE 238 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1h1iA1 PHE 238 HZ 0.29 0.05 -0.07 -0.04 7.32 7.54 1h1iA1 VAL 239 H 0.03 0.55 0.34 -0.55 8.24 8.61 1h1iA1 VAL 239 HA 0.15 0.16 0.77 -0.75 4.13 4.45 1h1iA1 VAL 239 HB -0.22 -0.10 0.03 -0.04 2.12 1.79 1h1iA1 VAL 239 HG13 -0.63 0.02 -0.20 -0.04 0.97 0.12 1h1iA1 VAL 239 HG23 0.10 0.02 -0.26 -0.04 0.95 0.77 1h1iA1 THR 240 H 0.00 0.12 0.11 -0.55 8.28 7.97 1h1iA1 THR 240 HA -0.08 0.26 0.90 -0.75 4.39 4.71 1h1iA1 THR 240 HB -0.04 -0.01 0.19 -0.04 4.32 4.42 1h1iA1 THR 240 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 1h1iA1 ALA 241 H -0.04 0.23 0.16 -0.55 8.40 8.20 1h1iA1 ALA 241 HA -0.04 0.11 0.45 -0.75 4.34 4.11 1h1iA1 ALA 241 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1h1iA1 THR 242 H -0.01 0.04 -0.31 -0.55 8.28 7.46 1h1iA1 THR 242 HA 0.02 0.09 0.38 -0.75 4.39 4.12 1h1iA1 THR 242 HB 0.00 -0.07 -0.01 -0.04 4.32 4.19 1h1iA1 THR 242 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 1h1iA1 GLN 243 H 0.03 0.08 -0.22 -0.55 8.47 7.81 1h1iA1 GLN 243 HA 0.13 0.10 0.41 -0.75 4.36 4.24 1h1iA1 GLN 243 HB2 0.17 -0.06 0.08 -0.04 2.15 2.30 1h1iA1 GLN 243 HB3 0.42 0.03 -0.00 -0.04 2.02 2.42 1h1iA1 GLN 243 HG2 0.08 0.04 -0.00 -0.04 2.40 2.48 1h1iA1 GLN 243 HG3 0.03 0.11 -0.23 -0.04 2.39 2.26 1h1iA1 GLN 243 HE21 -0.05 -0.08 -0.11 -0.04 6.97 6.69 1h1iA1 GLN 243 HE22 -0.13 0.64 -0.14 -0.04 7.69 8.02 1h1iA1 ALA 244 H -0.03 0.48 -0.01 -0.55 8.40 8.30 1h1iA1 ALA 244 HA 0.16 0.08 0.38 -0.75 4.34 4.21 1h1iA1 ALA 244 HB3 -0.27 -0.04 -0.04 -0.04 1.41 1.02 1h1iA1 GLN 245 H 0.04 0.48 -0.09 -0.55 8.47 8.35 1h1iA1 GLN 245 HA 0.05 0.06 0.34 -0.75 4.36 4.05 1h1iA1 GLN 245 HB2 0.09 0.10 -0.14 -0.04 2.15 2.15 1h1iA1 GLN 245 HB3 0.06 -0.07 0.19 -0.04 2.02 2.15 1h1iA1 GLN 245 HG2 0.06 0.14 -0.19 -0.04 2.40 2.37 1h1iA1 GLN 245 HG3 0.05 -0.04 0.00 -0.04 2.39 2.37 1h1iA1 GLN 245 HE21 0.03 -0.11 0.01 -0.04 6.97 6.85 1h1iA1 GLN 245 HE22 0.03 0.46 0.15 -0.04 7.69 8.29 1h1iA1 ASP 246 H 0.07 0.14 0.22 -0.55 8.40 8.28 1h1iA1 ASP 246 HA 0.06 0.06 0.35 -0.75 4.63 4.34 1h1iA1 ASP 246 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 1h1iA1 ASP 246 HB3 0.05 -0.04 0.13 -0.04 2.70 2.80 1h1iA1 THR 247 H 0.15 0.52 -0.22 -0.55 8.28 8.19 1h1iA1 THR 247 HA 0.13 0.10 0.51 -0.75 4.39 4.38 1h1iA1 THR 247 HB 0.24 -0.02 -0.00 -0.04 4.32 4.51 1h1iA1 THR 247 HG23 0.22 -0.00 0.01 -0.04 1.22 1.40 1h1iA1 ASN 248 H 0.13 0.31 -0.45 -0.55 8.53 7.98 1h1iA1 ASN 248 HA 0.08 -0.02 0.19 -0.75 4.76 4.25 1h1iA1 ASN 248 HB2 0.09 0.11 -0.26 -0.04 2.88 2.78 1h1iA1 ASN 248 HB3 0.11 0.17 -0.37 -0.04 2.79 2.66 1h1iA1 ASN 248 HD21 0.07 -0.08 -0.01 -0.04 7.03 6.97 1h1iA1 ASN 248 HD22 0.08 0.11 -0.01 -0.04 7.74 7.87 1h1iA1 TYR 249 H -0.02 0.14 0.02 -0.55 8.29 7.88 1h1iA1 TYR 249 HA -0.00 0.16 0.77 -0.75 4.56 4.73 1h1iA1 TYR 249 HB2 -0.05 0.11 0.15 -0.04 3.06 3.22 1h1iA1 TYR 249 HB3 0.03 0.15 -0.16 -0.04 2.98 2.96 1h1iA1 TYR 249 HD2 -0.09 0.09 -0.40 -0.04 7.15 6.71 1h1iA1 TYR 249 HE2 -0.22 -0.02 -0.21 -0.04 6.85 6.36 1h1iA1 THR 250 H 0.03 0.57 0.35 -0.55 8.28 8.68 1h1iA1 THR 250 HA -0.28 0.22 0.65 -0.75 4.39 4.22 1h1iA1 THR 250 HB -0.06 0.03 0.08 -0.04 4.32 4.33 1h1iA1 THR 250 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 1h1iA1 LEU 251 H -0.09 0.54 0.32 -0.55 8.37 8.60 1h1iA1 LEU 251 HA -0.07 0.36 0.99 -0.75 4.35 4.89 1h1iA1 LEU 251 HB2 0.16 0.06 -0.23 -0.04 1.64 1.58 1h1iA1 LEU 251 HB3 0.05 -0.13 0.01 -0.04 1.64 1.53 1h1iA1 LEU 251 HG 0.09 0.01 -0.16 -0.04 1.64 1.55 1h1iA1 LEU 251 HD13 -0.06 0.07 -0.10 -0.04 0.93 0.80 1h1iA1 LEU 251 HD23 0.18 0.00 -0.17 -0.04 0.89 0.87 1h1iA1 SER 252 H -0.10 0.66 0.39 -0.55 8.46 8.86 1h1iA1 SER 252 HA -0.75 0.11 0.65 -0.75 4.49 3.75 1h1iA1 SER 252 HB2 -0.26 0.17 -0.14 -0.04 3.95 3.67 1h1iA1 SER 252 HB3 -0.16 -0.06 -0.20 -0.04 3.93 3.47 1h1iA1 THR 253 H -0.74 0.45 0.30 -0.55 8.28 7.74 1h1iA1 THR 253 HA -0.21 0.29 1.05 -0.75 4.39 4.76 1h1iA1 THR 253 HB -0.08 0.05 0.09 -0.04 4.32 4.34 1h1iA1 THR 253 HG23 -0.09 -0.01 -0.01 -0.04 1.22 1.07 1h1iA1 ILE 254 H -0.17 0.51 0.23 -0.55 8.25 8.28 1h1iA1 ILE 254 HA -0.14 0.28 0.84 -0.75 4.18 4.40 1h1iA1 ILE 254 HB -0.32 -0.06 0.00 -0.04 1.89 1.47 1h1iA1 ILE 254 HG12 -0.30 0.05 -0.17 -0.04 1.49 1.03 1h1iA1 ILE 254 HG13 -0.30 -0.08 -0.48 -0.04 1.21 0.31 1h1iA1 ILE 254 HG23 -0.19 0.01 -0.23 -0.04 0.93 0.48 1h1iA1 ILE 254 HD13 -0.84 -0.02 -0.23 -0.04 0.88 -0.25 1h1iA1 SER 255 H -0.06 0.72 0.33 -0.55 8.46 8.90 1h1iA1 SER 255 HA -0.29 0.30 1.18 -0.75 4.49 4.93 1h1iA1 SER 255 HB2 0.07 -0.05 0.15 -0.04 3.95 4.07 1h1iA1 SER 255 HB3 -0.38 0.03 0.12 -0.04 3.93 3.66 1h1iA1 MET 256 H -0.37 0.52 0.39 -0.55 8.47 8.45 1h1iA1 MET 256 HA -0.04 0.26 1.16 -0.75 4.52 5.15 1h1iA1 MET 256 HB2 -0.06 -0.14 -0.00 -0.04 2.15 1.90 1h1iA1 MET 256 HB3 0.01 0.19 -0.02 -0.04 2.03 2.17 1h1iA1 MET 256 HG2 0.03 0.05 -0.27 -0.04 2.63 2.39 1h1iA1 MET 256 HG3 -0.12 -0.08 -0.63 -0.04 2.56 1.68 1h1iA1 MET 256 HE3 -0.40 0.00 -0.23 -0.04 2.10 1.43 1h1iA1 SER 257 H -0.19 0.66 0.35 -0.55 8.46 8.73 1h1iA1 SER 257 HA 0.14 0.28 0.88 -0.75 4.49 5.04 1h1iA1 SER 257 HB2 -0.09 -0.05 0.25 -0.04 3.95 4.02 1h1iA1 SER 257 HB3 -1.45 -0.06 0.21 -0.04 3.93 2.58 1h1iA1 THR 258 H 0.31 0.08 0.15 -0.55 8.28 8.28 1h1iA1 THR 258 HA 0.13 0.23 0.65 -0.75 4.39 4.65 1h1iA1 THR 258 HB 0.12 0.02 0.03 -0.04 4.32 4.45 1h1iA1 THR 258 HG23 0.18 0.03 -0.13 -0.04 1.22 1.26 1h1iA1 THR 259 H -0.01 0.16 0.13 -0.55 8.28 8.01 1h1iA1 THR 259 HA -0.20 0.18 0.72 -0.75 4.39 4.33 1h1iA1 THR 259 HB -0.20 -0.07 0.10 -0.04 4.32 4.12 1h1iA1 THR 259 HG23 -0.20 0.05 -0.23 -0.04 1.22 0.81 1h1iA1 PRO 260 HA -0.46 0.04 0.40 -0.51 4.44 3.91 1h1iA1 PRO 260 HB2 -0.61 -0.07 -0.02 -0.04 2.28 1.54 1h1iA1 PRO 260 HB3 -1.08 0.01 0.09 -0.04 2.02 1.00 1h1iA1 PRO 260 HG2 -1.08 0.03 0.06 -0.04 2.03 0.99 1h1iA1 PRO 260 HG3 -3.07 0.05 0.06 -0.04 2.03 -0.97 1h1iA1 PRO 260 HD2 -0.50 0.09 0.11 -0.04 3.68 3.34 1h1iA1 PRO 260 HD3 -0.74 0.31 0.27 -0.04 3.65 3.45 1h1iA1 SER 261 H -0.21 0.11 0.16 -0.55 8.46 7.97 1h1iA1 SER 261 HA -0.16 0.17 0.33 -0.75 4.49 4.07 1h1iA1 SER 261 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 1h1iA1 SER 261 HB3 -0.09 0.01 0.13 -0.04 3.93 3.94 1h1iA1 THR 262 H -0.24 -0.02 -0.42 -0.55 8.28 7.04 1h1iA1 THR 262 HA -0.13 0.16 0.60 -0.75 4.39 4.27 1h1iA1 THR 262 HB -0.13 0.02 0.10 -0.04 4.32 4.27 1h1iA1 THR 262 HG23 -0.11 -0.02 -0.04 -0.04 1.22 1.01 1h1iA1 VAL 263 H -0.23 0.56 -0.40 -0.55 8.24 7.62 1h1iA1 VAL 263 HA -0.15 0.11 0.81 -0.75 4.13 4.14 1h1iA1 VAL 263 HB -0.26 0.08 -0.02 -0.04 2.12 1.88 1h1iA1 VAL 263 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 1h1iA1 VAL 263 HG23 -0.30 -0.06 -0.11 -0.04 0.95 0.43 1h1iA1 THR 264 H -0.11 0.12 0.07 -0.55 8.28 7.80 1h1iA1 THR 264 HA -0.14 0.06 0.54 -0.75 4.39 4.10 1h1iA1 THR 264 HB -0.11 -0.03 0.07 -0.04 4.32 4.22 1h1iA1 THR 264 HG23 -0.13 0.03 -0.15 -0.04 1.22 0.93 1h1iA1 VAL 265 H -0.16 0.09 0.09 -0.55 8.24 7.71 1h1iA1 VAL 265 HA -0.17 0.13 0.55 -0.75 4.13 3.88 1h1iA1 VAL 265 HB -0.13 -0.08 0.08 -0.04 2.12 1.95 1h1iA1 VAL 265 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.77 1h1iA1 VAL 265 HG23 -0.25 0.00 -0.01 -0.04 0.95 0.65 1h1iA1 PRO 266 HA -0.40 0.03 0.39 -0.51 4.44 3.95 1h1iA1 PRO 266 HB2 -1.40 0.06 -0.11 -0.04 2.28 0.79 1h1iA1 PRO 266 HB3 -0.82 0.02 0.05 -0.04 2.02 1.23 1h1iA1 PRO 266 HG2 -0.44 -0.03 0.03 -0.04 2.03 1.55 1h1iA1 PRO 266 HG3 -1.60 0.00 0.01 -0.04 2.03 0.41 1h1iA1 PRO 266 HD2 -0.30 0.08 0.24 -0.04 3.68 3.67 1h1iA1 PRO 266 HD3 -0.25 0.26 0.24 -0.04 3.65 3.86 1h1iA1 THR 267 H -0.43 0.09 0.16 -0.55 8.28 7.55 1h1iA1 THR 267 HA -0.28 0.31 0.87 -0.75 4.39 4.53 1h1iA1 THR 267 HB -0.25 -0.06 0.07 -0.04 4.32 4.04 1h1iA1 THR 267 HG23 -0.10 -0.00 -0.13 -0.04 1.22 0.95 1h1iA1 TRP 268 H -0.25 0.69 0.38 -0.55 7.97 8.24 1h1iA1 TRP 268 HA -0.43 0.15 0.83 -0.75 4.62 4.42 1h1iA1 TRP 268 HB2 -1.11 0.02 0.02 -0.04 3.23 2.12 1h1iA1 TRP 268 HB3 -0.66 -0.06 -0.07 -0.04 3.23 2.39 1h1iA1 TRP 268 HD1 -0.53 0.08 -0.09 -0.04 7.22 6.64 1h1iA1 TRP 268 HE1 -0.44 0.05 -0.10 -0.04 10.20 9.67 1h1iA1 TRP 268 HE3 -0.44 -0.02 -0.07 -0.04 7.59 7.03 1h1iA1 TRP 268 HZ2 -0.46 0.02 -0.10 -0.04 7.44 6.85 1h1iA1 TRP 268 HZ3 0.07 -0.00 -0.09 -0.04 7.13 7.06 1h1iA1 TRP 268 HH2 0.10 -0.00 -0.13 -0.04 7.19 7.12 1h1iA1 SER 269 H -0.30 0.25 0.03 -0.55 8.46 7.90 1h1iA1 SER 269 HA 0.14 0.25 0.45 -0.75 4.49 4.57 1h1iA1 SER 269 HB2 -0.01 0.01 -0.24 -0.04 3.95 3.67 1h1iA1 SER 269 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.82 1h1iA1 PHE 270 H 0.31 0.24 0.06 -0.55 8.34 8.40 1h1iA1 PHE 270 HA 0.14 0.21 0.66 -0.75 4.62 4.88 1h1iA1 PHE 270 HB2 0.17 0.15 0.03 -0.04 3.15 3.46 1h1iA1 PHE 270 HB3 0.13 -0.06 0.02 -0.04 3.06 3.11 1h1iA1 PHE 270 HD2 0.29 0.12 -0.06 -0.04 7.28 7.60 1h1iA1 PHE 270 HE2 0.06 0.09 -0.16 -0.04 7.38 7.33 1h1iA1 PHE 270 HZ -0.67 0.03 -0.13 -0.04 7.32 6.51 1h1iA1 PRO 271 HA 0.12 0.08 0.48 -0.51 4.44 4.61 1h1iA1 PRO 271 HB2 0.13 -0.01 0.06 -0.04 2.28 2.43 1h1iA1 PRO 271 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 1h1iA1 PRO 271 HG2 0.14 0.00 0.07 -0.04 2.03 2.20 1h1iA1 PRO 271 HG3 0.11 0.07 0.08 -0.04 2.03 2.25 1h1iA1 PRO 271 HD2 0.32 0.06 0.15 -0.04 3.68 4.17 1h1iA1 PRO 271 HD3 0.25 0.19 0.23 -0.04 3.65 4.29 1h1iA1 GLY 272 H 0.19 0.07 -0.15 -0.55 8.43 8.00 1h1iA1 GLY 272 HA2 0.09 0.14 0.77 -0.51 4.01 4.51 1h1iA1 GLY 272 HA3 0.10 0.26 0.28 -0.51 4.01 4.14 1h1iA1 ALA 273 H 0.06 0.12 0.24 -0.55 8.40 8.28 1h1iA1 ALA 273 HA -0.11 0.22 0.58 -0.75 4.34 4.28 1h1iA1 ALA 273 HB3 -0.01 0.00 0.15 -0.04 1.41 1.52 1h1iA1 CYS 274 H -0.33 0.66 0.38 -0.55 8.50 8.67 1h1iA1 CYS 274 HA -0.09 0.13 0.60 -0.75 4.58 4.47 1h1iA1 CYS 274 HB2 -0.50 0.08 0.27 -0.04 2.97 2.78 1h1iA1 CYS 274 HB3 -0.15 -0.04 0.06 -0.04 2.97 2.79 1h1iA1 ALA 275 H -0.59 0.65 0.42 -0.55 8.40 8.33 1h1iA1 ALA 275 HA -0.29 0.23 0.79 -0.75 4.34 4.32 1h1iA1 ALA 275 HB3 0.04 -0.00 -0.04 -0.04 1.41 1.36 1h1iA1 PHE 276 H -0.58 0.49 0.38 -0.55 8.34 8.08 1h1iA1 PHE 276 HA -0.22 0.23 0.67 -0.75 4.62 4.56 1h1iA1 PHE 276 HB2 -0.10 0.03 -0.05 -0.04 3.15 2.99 1h1iA1 PHE 276 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.96 1h1iA1 PHE 276 HD2 -0.11 -0.02 -0.37 -0.04 7.28 6.74 1h1iA1 PHE 276 HE2 -0.11 0.01 -0.18 -0.04 7.38 7.06 1h1iA1 PHE 276 HZ -0.06 0.03 -0.19 -0.04 7.32 7.06 1h1iA1 GLN 277 H 0.01 0.61 0.31 -0.55 8.47 8.85 1h1iA1 GLN 277 HA -0.15 0.39 0.98 -0.75 4.36 4.82 1h1iA1 GLN 277 HB2 -0.14 -0.03 -0.07 -0.04 2.15 1.87 1h1iA1 GLN 277 HB3 -0.10 -0.10 0.10 -0.04 2.02 1.87 1h1iA1 GLN 277 HG2 -0.17 0.09 -0.30 -0.04 2.40 1.98 1h1iA1 GLN 277 HG3 -0.28 0.18 -0.32 -0.04 2.39 1.93 1h1iA1 GLN 277 HE21 -0.08 -0.07 -0.04 -0.04 6.97 6.74 1h1iA1 GLN 277 HE22 -0.45 0.34 0.03 -0.04 7.69 7.57 1h1iA1 VAL 278 H -0.02 0.58 0.12 -0.55 8.24 8.38 1h1iA1 VAL 278 HA 0.04 0.00 0.51 -0.75 4.13 3.93 1h1iA1 VAL 278 HB -0.03 0.13 -0.07 -0.04 2.12 2.11 1h1iA1 VAL 278 HG13 0.01 0.01 -0.51 -0.04 0.97 0.44 1h1iA1 VAL 278 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 1h1iA1 GLN 279 H 0.01 0.64 0.52 -0.55 8.47 9.09 1h1iA1 GLN 279 HA 0.03 0.12 0.94 -0.75 4.36 4.70 1h1iA1 GLN 279 HB2 0.10 0.04 0.12 -0.04 2.15 2.37 1h1iA1 GLN 279 HB3 0.17 0.00 0.07 -0.04 2.02 2.22 1h1iA1 GLN 279 HG2 0.00 -0.06 -0.05 -0.04 2.40 2.26 1h1iA1 GLN 279 HG3 0.19 -0.00 -0.07 -0.04 2.39 2.46 1h1iA1 GLN 279 HE21 -0.02 -0.02 -0.14 -0.04 6.97 6.76 1h1iA1 GLN 279 HE22 -0.07 0.13 -0.15 -0.04 7.69 7.56 1h1iA1 GLU 280 H 0.05 0.44 0.38 -0.55 8.60 8.93 1h1iA1 GLU 280 HA 0.08 0.17 0.90 -0.75 4.29 4.69 1h1iA1 GLU 280 HB2 0.15 0.07 -0.08 -0.04 2.09 2.19 1h1iA1 GLU 280 HB3 0.19 -0.09 0.07 -0.04 1.99 2.12 1h1iA1 GLU 280 HG2 0.20 0.04 -0.10 -0.04 2.34 2.45 1h1iA1 GLU 280 HG3 0.13 0.01 0.10 -0.04 2.34 2.54 1h1iA1 GLY 281 H 0.08 0.14 0.19 -0.55 8.43 8.29 1h1iA1 GLY 281 HA2 0.08 0.04 0.37 -0.51 4.01 3.99 1h1iA1 GLY 281 HA3 0.06 0.14 0.73 -0.51 4.01 4.44 1h1iA1 ARG 282 H 0.03 0.19 0.14 -0.55 8.46 8.26 1h1iA1 ARG 282 HA 0.01 0.42 0.93 -0.75 4.34 4.95 1h1iA1 ARG 282 HB2 0.01 -0.19 0.11 -0.04 1.90 1.79 1h1iA1 ARG 282 HB3 0.00 0.06 -0.05 -0.04 1.80 1.77 1h1iA1 ARG 282 HG2 0.02 0.15 -0.16 -0.04 1.67 1.63 1h1iA1 ARG 282 HG3 0.03 -0.13 -0.35 -0.04 1.67 1.18 1h1iA1 ARG 282 HD2 0.01 0.03 -0.09 -0.04 3.22 3.14 1h1iA1 ARG 282 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 1h1iA1 VAL 283 H 0.01 0.64 0.28 -0.55 8.24 8.62 1h1iA1 VAL 283 HA -0.05 0.18 1.05 -0.75 4.13 4.55 1h1iA1 VAL 283 HB 0.10 -0.01 0.01 -0.04 2.12 2.19 1h1iA1 VAL 283 HG13 -0.04 0.02 -0.28 -0.04 0.97 0.63 1h1iA1 VAL 283 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.57 1h1iA1 VAL 284 H -0.34 0.67 0.36 -0.55 8.24 8.39 1h1iA1 VAL 284 HA -0.10 0.25 0.75 -0.75 4.13 4.27 1h1iA1 VAL 284 HB -1.42 0.00 0.06 -0.04 2.12 0.72 1h1iA1 VAL 284 HG13 -0.09 -0.00 -0.30 -0.04 0.97 0.53 1h1iA1 VAL 284 HG23 -0.19 -0.03 -0.16 -0.04 0.95 0.53 1h1iA1 VAL 285 H 0.02 0.66 0.38 -0.55 8.24 8.76 1h1iA1 VAL 285 HA 0.22 0.28 0.98 -0.75 4.13 4.86 1h1iA1 VAL 285 HB 0.25 -0.03 -0.10 -0.04 2.12 2.19 1h1iA1 VAL 285 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 1h1iA1 VAL 285 HG23 0.28 -0.01 -0.09 -0.04 0.95 1.09 1h1iA1 GLN 286 H 0.24 0.77 0.21 -0.55 8.47 9.14 1h1iA1 GLN 286 HA 0.13 0.20 0.74 -0.75 4.36 4.68 1h1iA1 GLN 286 HB2 0.13 -0.08 -0.09 -0.04 2.15 2.07 1h1iA1 GLN 286 HB3 0.15 -0.05 0.13 -0.04 2.02 2.21 1h1iA1 GLN 286 HG2 0.12 0.12 -0.26 -0.04 2.40 2.33 1h1iA1 GLN 286 HG3 0.11 0.06 -0.09 -0.04 2.39 2.42 1h1iA1 GLN 286 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.85 1h1iA1 GLN 286 HE22 0.06 0.15 -0.10 -0.04 7.69 7.75 1h1iA1 ILE 287 H 0.17 0.25 -0.06 -0.55 8.25 8.06 1h1iA1 ILE 287 HA 0.25 0.18 0.93 -0.75 4.18 4.79 1h1iA1 ILE 287 HB 0.12 -0.03 0.06 -0.04 1.89 2.00 1h1iA1 ILE 287 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 1h1iA1 ILE 287 HG13 0.09 -0.13 -0.32 -0.04 1.21 0.82 1h1iA1 ILE 287 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 1h1iA1 ILE 287 HD13 -0.14 0.02 -0.10 -0.04 0.88 0.62 1h1iA1 GLY 288 H 0.18 0.82 0.32 -0.55 8.43 9.21 1h1iA1 GLY 288 HA2 0.10 0.01 0.39 -0.51 4.01 4.00 1h1iA1 GLY 288 HA3 0.13 -0.04 0.44 -0.51 4.01 4.04 1h1iA1 ASP 289 H -0.07 0.11 0.21 -0.55 8.40 8.10 1h1iA1 ASP 289 HA -0.00 0.23 0.87 -0.75 4.63 4.97 1h1iA1 ASP 289 HB2 -0.09 -0.02 0.18 -0.04 2.71 2.75 1h1iA1 ASP 289 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 1h1iA1 TYR 290 H 0.16 0.48 -0.06 -0.55 8.29 8.33 1h1iA1 TYR 290 HA 0.04 0.04 0.60 -0.75 4.56 4.49 1h1iA1 TYR 290 HB2 0.05 0.13 0.13 -0.04 3.06 3.33 1h1iA1 TYR 290 HB3 0.04 -0.03 0.12 -0.04 2.98 3.07 1h1iA1 TYR 290 HD2 0.05 -0.00 0.07 -0.04 7.15 7.22 1h1iA1 TYR 290 HE2 0.06 0.09 0.04 -0.04 6.85 7.00 1h1iA1 ALA 291 H 0.19 0.03 0.16 -0.55 8.40 8.23 1h1iA1 ALA 291 HA 0.09 0.05 0.52 -0.75 4.34 4.25 1h1iA1 ALA 291 HB3 0.08 -0.00 0.09 -0.04 1.41 1.54 1h1iA1 ALA 292 H 0.08 0.06 0.15 -0.55 8.40 8.14 1h1iA1 ALA 292 HA 0.09 0.24 0.54 -0.75 4.34 4.45 1h1iA1 ALA 292 HB3 0.09 -0.02 0.02 -0.04 1.41 1.46 1h1iA1 THR 293 H 0.04 0.62 0.37 -0.55 8.28 8.76 1h1iA1 THR 293 HA 0.02 0.08 0.83 -0.75 4.39 4.57 1h1iA1 THR 293 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1h1iA1 THR 293 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 1h1iA1 GLU 294 H 0.01 0.16 0.11 -0.55 8.60 8.33 1h1iA1 GLU 294 HA -0.03 0.20 0.74 -0.75 4.29 4.45 1h1iA1 GLU 294 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1h1iA1 GLU 294 HB3 0.00 -0.00 0.05 -0.04 1.99 1.99 1h1iA1 GLU 294 HG2 -0.01 0.07 -0.31 -0.04 2.34 2.05 1h1iA1 GLU 294 HG3 -0.04 -0.05 -0.29 -0.04 2.34 1.92 1h1iA1 LEU 295 H 0.01 0.78 0.35 -0.55 8.37 8.96 1h1iA1 LEU 295 HA -0.01 0.09 0.79 -0.75 4.35 4.47 1h1iA1 LEU 295 HB2 0.06 0.09 0.15 -0.04 1.64 1.90 1h1iA1 LEU 295 HB3 -0.00 0.06 -0.09 -0.04 1.64 1.57 1h1iA1 LEU 295 HG -0.07 -0.02 -0.14 -0.04 1.64 1.36 1h1iA1 LEU 295 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.57 1h1iA1 LEU 295 HD23 -0.21 0.03 -0.40 -0.04 0.89 0.27 1h1iA1 GLY 296 H -0.01 0.12 0.15 -0.55 8.43 8.13 1h1iA1 GLY 296 HA2 0.01 0.33 0.87 -0.51 4.01 4.71 1h1iA1 GLY 296 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1h1iA1 SER 297 H 0.01 0.10 0.13 -0.55 8.46 8.16 1h1iA1 SER 297 HA -0.06 0.06 0.07 -0.75 4.49 3.80 1h1iA1 SER 297 HB2 -0.03 0.12 0.06 -0.04 3.95 4.06 1h1iA1 SER 297 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 1h1iA1 GLY 298 H -0.22 0.78 0.30 -0.55 8.43 8.74 1h1iA1 GLY 298 HA2 -0.54 0.04 0.38 -0.51 4.01 3.38 1h1iA1 GLY 298 HA3 -1.63 0.02 0.44 -0.51 4.01 2.33 1h1iA1 ASP 299 H -0.19 0.47 -0.33 -0.55 8.40 7.80 1h1iA1 ASP 299 HA -0.21 0.06 0.63 -0.75 4.63 4.36 1h1iA1 ASP 299 HB2 -0.09 0.00 0.07 -0.04 2.71 2.65 1h1iA1 ASP 299 HB3 -0.11 0.05 -0.00 -0.04 2.70 2.60 1h1iA1 VAL 300 H -0.22 0.64 0.34 -0.55 8.24 8.46 1h1iA1 VAL 300 HA -0.33 0.33 1.14 -0.75 4.13 4.51 1h1iA1 VAL 300 HB -0.20 0.02 0.13 -0.04 2.12 2.04 1h1iA1 VAL 300 HG13 -0.15 -0.02 -0.25 -0.04 0.97 0.51 1h1iA1 VAL 300 HG23 -0.43 0.01 -0.16 -0.04 0.95 0.33 1h1iA1 ALA 301 H -0.73 0.50 0.39 -0.55 8.40 8.02 1h1iA1 ALA 301 HA -0.40 0.27 1.10 -0.75 4.34 4.56 1h1iA1 ALA 301 HB3 -0.86 -0.02 0.02 -0.04 1.41 0.50 1h1iA1 PHE 302 H -0.45 0.78 0.39 -0.55 8.34 8.50 1h1iA1 PHE 302 HA -0.36 0.19 1.15 -0.75 4.62 4.84 1h1iA1 PHE 302 HB2 -0.66 -0.04 -0.06 -0.04 3.15 2.35 1h1iA1 PHE 302 HB3 -1.44 0.04 0.18 -0.04 3.06 1.80 1h1iA1 PHE 302 HD2 -0.09 0.05 -0.05 -0.04 7.28 7.14 1h1iA1 PHE 302 HE2 -0.20 -0.08 -0.07 -0.04 7.38 6.99 1h1iA1 PHE 302 HZ -0.15 -0.07 0.03 -0.04 7.32 7.09 1h1iA1 ILE 303 H -0.96 0.69 0.31 -0.55 8.25 7.73 1h1iA1 ILE 303 HA -0.43 0.18 0.96 -0.75 4.18 4.14 1h1iA1 ILE 303 HB -0.63 -0.10 0.08 -0.04 1.89 1.20 1h1iA1 ILE 303 HG12 -1.13 -0.00 -0.15 -0.04 1.49 0.16 1h1iA1 ILE 303 HG13 -0.45 0.08 -0.30 -0.04 1.21 0.51 1h1iA1 ILE 303 HG23 -0.24 0.05 -0.13 -0.04 0.93 0.56 1h1iA1 ILE 303 HD13 -0.57 -0.03 -0.29 -0.04 0.88 -0.05 1h1iA1 PRO 304 HA -0.20 -0.02 0.48 -0.51 4.44 4.19 1h1iA1 PRO 304 HB2 0.04 0.09 -0.15 -0.04 2.28 2.22 1h1iA1 PRO 304 HB3 0.10 0.02 -0.01 -0.04 2.02 2.09 1h1iA1 PRO 304 HG2 0.12 0.03 -0.14 -0.04 2.03 2.00 1h1iA1 PRO 304 HG3 0.30 0.09 -0.22 -0.04 2.03 2.15 1h1iA1 PRO 304 HD2 -0.06 0.07 0.12 -0.04 3.68 3.77 1h1iA1 PRO 304 HD3 -0.14 0.23 -0.01 -0.04 3.65 3.69 1h1iA1 GLY 305 H 0.01 0.01 0.06 -0.55 8.43 7.97 1h1iA1 GLY 305 HA2 0.11 0.15 0.10 -0.51 4.01 3.86 1h1iA1 GLY 305 HA3 0.08 0.14 0.03 -0.51 4.01 3.75 1h1iA1 GLY 306 H 0.14 0.47 0.16 -0.55 8.43 8.65 1h1iA1 GLY 306 HA2 0.08 -0.05 0.23 -0.51 4.01 3.76 1h1iA1 GLY 306 HA3 0.07 0.09 0.37 -0.51 4.01 4.03 1h1iA1 VAL 307 H 0.11 0.44 -0.34 -0.55 8.24 7.89 1h1iA1 VAL 307 HA 0.09 0.09 0.92 -0.75 4.13 4.48 1h1iA1 VAL 307 HB 0.06 0.11 0.03 -0.04 2.12 2.27 1h1iA1 VAL 307 HG13 0.12 0.01 -0.05 -0.04 0.97 1.01 1h1iA1 VAL 307 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 1h1iA1 GLU 308 H 0.11 0.09 0.17 -0.55 8.60 8.42 1h1iA1 GLU 308 HA 0.15 0.29 0.61 -0.75 4.29 4.58 1h1iA1 GLU 308 HB2 0.07 -0.07 0.13 -0.04 2.09 2.18 1h1iA1 GLU 308 HB3 0.04 0.03 -0.02 -0.04 1.99 2.00 1h1iA1 GLU 308 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 1h1iA1 GLU 308 HG3 0.03 -0.01 0.02 -0.04 2.34 2.35 1h1iA1 PHE 309 H 0.13 0.56 0.47 -0.55 8.34 8.94 1h1iA1 PHE 309 HA 0.12 0.25 0.72 -0.75 4.62 4.95 1h1iA1 PHE 309 HB2 0.16 0.02 0.06 -0.04 3.15 3.35 1h1iA1 PHE 309 HB3 0.12 0.03 -0.15 -0.04 3.06 3.02 1h1iA1 PHE 309 HD2 0.25 0.15 -0.19 -0.04 7.28 7.44 1h1iA1 PHE 309 HE2 0.33 -0.05 -0.18 -0.04 7.38 7.44 1h1iA1 PHE 309 HZ 0.15 -0.09 -0.14 -0.04 7.32 7.20 1h1iA1 LYS 310 H 0.29 0.61 0.37 -0.55 8.42 9.13 1h1iA1 LYS 310 HA 0.03 0.29 0.91 -0.75 4.32 4.79 1h1iA1 LYS 310 HB2 0.12 -0.09 0.05 -0.04 1.87 1.91 1h1iA1 LYS 310 HB3 0.05 0.03 -0.08 -0.04 1.79 1.76 1h1iA1 LYS 310 HG2 -0.10 0.20 -0.19 -0.04 1.46 1.33 1h1iA1 LYS 310 HG3 0.01 -0.08 -0.22 -0.04 1.46 1.12 1h1iA1 LYS 310 HD2 0.03 -0.07 -0.10 -0.04 1.69 1.50 1h1iA1 LYS 310 HD3 -0.05 0.10 -0.17 -0.04 1.68 1.51 1h1iA1 LYS 310 HE2 -0.09 -0.01 -0.14 -0.04 2.99 2.71 1h1iA1 LYS 310 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 1h1iA1 TYR 311 H -0.12 0.34 0.17 -0.55 8.29 8.12 1h1iA1 TYR 311 HA 0.09 0.30 0.70 -0.75 4.56 4.90 1h1iA1 TYR 311 HB2 0.03 0.05 0.04 -0.04 3.06 3.13 1h1iA1 TYR 311 HB3 0.29 -0.05 -0.09 -0.04 2.98 3.09 1h1iA1 TYR 311 HD2 -0.01 -0.02 -0.28 -0.04 7.15 6.80 1h1iA1 TYR 311 HE2 -0.38 -0.01 -0.17 -0.04 6.85 6.25 1h1iA1 TYR 312 H -0.16 0.56 0.31 -0.55 8.29 8.44 1h1iA1 TYR 312 HA -0.12 0.15 0.43 -0.75 4.56 4.26 1h1iA1 TYR 312 HB2 -0.07 0.01 0.10 -0.04 3.06 3.06 1h1iA1 TYR 312 HB3 -0.13 0.12 -0.07 -0.04 2.98 2.87 1h1iA1 TYR 312 HD2 -0.02 0.09 -0.43 -0.04 7.15 6.75 1h1iA1 TYR 312 HE2 0.00 -0.00 -0.17 -0.04 6.85 6.64 1h1iA1 SER 313 H 0.15 0.30 0.12 -0.55 8.46 8.48 1h1iA1 SER 313 HA 0.01 0.08 0.95 -0.75 4.49 4.77 1h1iA1 SER 313 HB2 0.03 -0.08 -0.09 -0.04 3.95 3.77 1h1iA1 SER 313 HB3 0.08 0.22 -0.16 -0.04 3.93 4.03 1h1iA1 GLU 314 H -0.00 0.41 0.32 -0.55 8.60 8.78 1h1iA1 GLU 314 HA 0.12 0.10 0.67 -0.75 4.29 4.43 1h1iA1 GLU 314 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 1h1iA1 GLU 314 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 1h1iA1 GLU 314 HG2 0.04 -0.02 -0.06 -0.04 2.34 2.25 1h1iA1 GLU 314 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.19 1h1iA1 ALA 315 H 0.02 0.20 0.15 -0.55 8.40 8.22 1h1iA1 ALA 315 HA -0.07 0.10 0.62 -0.75 4.34 4.24 1h1iA1 ALA 315 HB3 0.08 -0.01 0.05 -0.04 1.41 1.48 1h1iA1 TYR 316 H 0.10 0.10 0.13 -0.55 8.29 8.07 1h1iA1 TYR 316 HA 0.20 0.07 0.34 -0.75 4.56 4.42 1h1iA1 TYR 316 HB2 0.15 -0.03 0.13 -0.04 3.06 3.27 1h1iA1 TYR 316 HB3 0.20 0.02 0.07 -0.04 2.98 3.23 1h1iA1 TYR 316 HD2 0.14 -0.01 0.05 -0.04 7.15 7.28 1h1iA1 TYR 316 HE2 0.10 -0.01 0.01 -0.04 6.85 6.91 1h1iA1 PHE 317 H 0.34 0.08 -0.22 -0.55 8.34 8.00 1h1iA1 PHE 317 HA 0.30 0.42 0.66 -0.75 4.62 5.24 1h1iA1 PHE 317 HB2 0.18 0.06 -0.06 -0.04 3.15 3.29 1h1iA1 PHE 317 HB3 0.12 -0.11 0.03 -0.04 3.06 3.07 1h1iA1 PHE 317 HD2 0.12 -0.05 -0.18 -0.04 7.28 7.13 1h1iA1 PHE 317 HE2 0.06 0.04 -0.08 -0.04 7.38 7.36 1h1iA1 PHE 317 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 1h1iA1 SER 318 H -0.30 0.57 0.29 -0.55 8.46 8.47 1h1iA1 SER 318 HA -0.02 0.16 0.62 -0.75 4.49 4.50 1h1iA1 SER 318 HB2 -0.10 0.04 0.00 -0.04 3.95 3.85 1h1iA1 SER 318 HB3 -0.07 0.06 -0.00 -0.04 3.93 3.87 1h1iA1 LYS 319 H -0.05 0.53 0.33 -0.55 8.42 8.67 1h1iA1 LYS 319 HA -0.20 0.34 1.02 -0.75 4.32 4.73 1h1iA1 LYS 319 HB2 0.01 0.04 -0.04 -0.04 1.87 1.83 1h1iA1 LYS 319 HB3 0.10 -0.10 0.12 -0.04 1.79 1.87 1h1iA1 LYS 319 HG2 0.03 -0.01 -0.25 -0.04 1.46 1.19 1h1iA1 LYS 319 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 1h1iA1 LYS 319 HD2 0.15 0.01 -0.06 -0.04 1.69 1.75 1h1iA1 LYS 319 HD3 0.21 0.01 -0.05 -0.04 1.68 1.82 1h1iA1 LYS 319 HE2 0.20 -0.05 -0.05 -0.04 2.99 3.04 1h1iA1 LYS 319 HE3 0.23 -0.01 -0.08 -0.04 2.99 3.09 1h1iA1 VAL 320 H -0.15 0.71 0.32 -0.55 8.24 8.58 1h1iA1 VAL 320 HA -0.04 0.10 1.13 -0.75 4.13 4.56 1h1iA1 VAL 320 HB 0.01 0.06 -0.20 -0.04 2.12 1.96 1h1iA1 VAL 320 HG13 -0.28 -0.00 -0.27 -0.04 0.97 0.37 1h1iA1 VAL 320 HG23 -0.38 0.02 -0.21 -0.04 0.95 0.33 1h1iA1 LEU 321 H -0.06 0.73 0.32 -0.55 8.37 8.81 1h1iA1 LEU 321 HA -0.19 0.19 0.95 -0.75 4.35 4.55 1h1iA1 LEU 321 HB2 -0.46 0.01 0.07 -0.04 1.64 1.23 1h1iA1 LEU 321 HB3 -0.18 -0.03 0.21 -0.04 1.64 1.59 1h1iA1 LEU 321 HG -0.18 -0.01 -0.29 -0.04 1.64 1.13 1h1iA1 LEU 321 HD13 -0.30 0.04 -0.06 -0.04 0.93 0.57 1h1iA1 LEU 321 HD23 -0.25 -0.00 -0.13 -0.04 0.89 0.47 1h1iA1 PHE 322 H -0.06 0.83 0.38 -0.55 8.34 8.94 1h1iA1 PHE 322 HA -0.12 0.27 1.02 -0.75 4.62 5.05 1h1iA1 PHE 322 HB2 -0.25 -0.02 -0.23 -0.04 3.15 2.61 1h1iA1 PHE 322 HB3 -0.24 -0.03 -0.08 -0.04 3.06 2.67 1h1iA1 PHE 322 HD2 -0.20 -0.01 -0.27 -0.04 7.28 6.76 1h1iA1 PHE 322 HE2 -0.23 -0.06 -0.20 -0.04 7.38 6.84 1h1iA1 PHE 322 HZ -0.41 -0.13 -0.08 -0.04 7.32 6.67 1h1iA1 VAL 323 H -0.94 0.72 0.39 -0.55 8.24 7.85 1h1iA1 VAL 323 HA -0.49 0.27 1.07 -0.75 4.13 4.23 1h1iA1 VAL 323 HB -0.42 -0.02 -0.13 -0.04 2.12 1.51 1h1iA1 VAL 323 HG13 -0.96 -0.00 -0.12 -0.04 0.97 -0.16 1h1iA1 VAL 323 HG23 -0.58 0.02 -0.13 -0.04 0.95 0.22 1h1iA1 SER 324 H -0.30 0.61 0.31 -0.55 8.46 8.53 1h1iA1 SER 324 HA -0.27 0.26 0.94 -0.75 4.49 4.67 1h1iA1 SER 324 HB2 -0.15 -0.06 -0.07 -0.04 3.95 3.63 1h1iA1 SER 324 HB3 -0.03 -0.12 -0.04 -0.04 3.93 3.70 1h1iA1 SER 325 H 0.20 0.72 0.21 -0.55 8.46 9.04 1h1iA1 SER 325 HA 0.19 0.24 0.93 -0.75 4.49 5.09 1h1iA1 SER 325 HB2 0.25 -0.00 0.13 -0.04 3.95 4.29 1h1iA1 SER 325 HB3 0.15 -0.11 0.23 -0.04 3.93 4.16 1h1iA1 GLY 326 H 0.12 0.83 0.19 -0.55 8.43 9.03 1h1iA1 GLY 326 HA2 0.08 0.06 0.27 -0.51 4.01 3.90 1h1iA1 GLY 326 HA3 0.08 0.10 0.81 -0.51 4.01 4.49 1h1iA1 SER 327 H 0.05 0.17 0.07 -0.55 8.46 8.20 1h1iA1 SER 327 HA 0.01 0.25 0.76 -0.75 4.49 4.75 1h1iA1 SER 327 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1h1iA1 SER 327 HB3 0.02 0.04 -0.00 -0.04 3.93 3.95 1h1iA1 ASP 328 H 0.06 0.08 -0.21 -0.55 8.40 7.78 1h1iA1 ASP 328 HA 0.04 0.23 0.82 -0.75 4.63 4.96 1h1iA1 ASP 328 HB2 0.11 -0.03 0.05 -0.04 2.71 2.80 1h1iA1 ASP 328 HB3 0.13 0.06 0.15 -0.04 2.70 3.00 1h1iA1 GLY 329 H -0.03 0.13 -0.41 -0.55 8.43 7.58 1h1iA1 GLY 329 HA2 -0.52 0.19 0.41 -0.51 4.01 3.58 1h1iA1 GLY 329 HA3 -0.21 0.04 0.16 -0.51 4.01 3.49 1h1iA1 LEU 330 H -0.64 0.21 -0.00 -0.55 8.37 7.39 1h1iA1 LEU 330 HA -0.44 0.13 0.08 -0.75 4.35 3.37 1h1iA1 LEU 330 HB2 -0.68 0.07 -0.01 -0.04 1.64 0.98 1h1iA1 LEU 330 HB3 -1.17 -0.03 -0.01 -0.04 1.64 0.39 1h1iA1 LEU 330 HG -0.82 -0.02 -0.43 -0.04 1.64 0.34 1h1iA1 LEU 330 HD13 -1.41 0.01 -0.10 -0.04 0.93 -0.61 1h1iA1 LEU 330 HD23 -0.84 0.02 -0.17 -0.04 0.89 -0.15 1h1iA1 ASP 331 H -0.52 0.08 -0.29 -0.55 8.40 7.12 1h1iA1 ASP 331 HA -0.39 0.12 0.30 -0.75 4.63 3.91 1h1iA1 ASP 331 HB2 -0.19 0.06 -0.17 -0.04 2.71 2.37 1h1iA1 ASP 331 HB3 -0.43 0.04 -0.15 -0.04 2.70 2.12 1h1iA1 GLN 332 H -0.12 0.06 -0.37 -0.55 8.47 7.50 1h1iA1 GLN 332 HA -0.12 0.05 0.35 -0.75 4.36 3.89 1h1iA1 GLN 332 HB2 -0.06 -0.05 -0.01 -0.04 2.15 1.99 1h1iA1 GLN 332 HB3 -0.03 0.04 -0.08 -0.04 2.02 1.90 1h1iA1 GLN 332 HG2 -0.02 0.17 0.05 -0.04 2.40 2.56 1h1iA1 GLN 332 HG3 -0.03 -0.00 -0.14 -0.04 2.39 2.17 1h1iA1 GLN 332 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.78 1h1iA1 GLN 332 HE22 -0.08 0.02 0.00 -0.04 7.69 7.59 1h1iA1 ASN 333 H -0.05 0.58 -0.33 -0.55 8.53 8.19 1h1iA1 ASN 333 HA 0.09 0.03 0.42 -0.75 4.76 4.54 1h1iA1 ASN 333 HB2 0.05 0.00 -0.00 -0.04 2.88 2.89 1h1iA1 ASN 333 HB3 0.32 -0.01 -0.17 -0.04 2.79 2.89 1h1iA1 ASN 333 HD21 0.38 0.05 -0.02 -0.04 7.03 7.40 1h1iA1 ASN 333 HD22 0.20 0.21 -0.30 -0.04 7.74 7.82 1h1iA1 LEU 334 H -0.09 0.55 -0.21 -0.55 8.37 8.07 1h1iA1 LEU 334 HA 0.13 0.02 0.28 -0.75 4.35 4.02 1h1iA1 LEU 334 HB2 -0.10 0.06 0.05 -0.04 1.64 1.62 1h1iA1 LEU 334 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.51 1h1iA1 LEU 334 HG -0.15 0.13 -0.02 -0.04 1.64 1.56 1h1iA1 LEU 334 HD13 -0.15 -0.03 -0.16 -0.04 0.93 0.56 1h1iA1 LEU 334 HD23 0.35 -0.01 -0.09 -0.04 0.89 1.10 1h1iA1 VAL 335 H -0.09 0.48 -0.22 -0.55 8.24 7.86 1h1iA1 VAL 335 HA -0.09 0.00 0.33 -0.75 4.13 3.61 1h1iA1 VAL 335 HB -0.21 0.06 0.13 -0.04 2.12 2.06 1h1iA1 VAL 335 HG13 -0.75 -0.01 -0.20 -0.04 0.97 -0.03 1h1iA1 VAL 335 HG23 -0.26 0.03 -0.06 -0.04 0.95 0.61 1h1iA1 ASN 336 H -0.05 0.58 -0.17 -0.55 8.53 8.35 1h1iA1 ASN 336 HA -0.04 -0.00 0.29 -0.75 4.76 4.26 1h1iA1 ASN 336 HB2 0.02 0.09 0.12 -0.04 2.88 3.08 1h1iA1 ASN 336 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 1h1iA1 ASN 336 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.86 1h1iA1 ASN 336 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.66 1h1iA1 GLY 337 H 0.04 0.42 -0.32 -0.55 8.43 8.02 1h1iA1 GLY 337 HA2 0.02 0.05 0.65 -0.51 4.01 4.23 1h1iA1 GLY 337 HA3 0.04 -0.08 0.32 -0.51 4.01 3.79 1h1iA1 GLY 338 H 0.03 0.39 -0.54 -0.55 8.43 7.76 1h1iA1 GLY 338 HA2 0.02 -0.00 0.83 -0.51 4.01 4.35 1h1iA1 GLY 338 HA3 0.06 0.01 0.32 -0.51 4.01 3.89 1h1iA1 GLU 339 H 0.12 0.42 0.34 -0.55 8.60 8.94 1h1iA1 GLU 339 HA 0.15 0.12 0.79 -0.75 4.29 4.60 1h1iA1 GLU 339 HB2 0.12 -0.03 0.16 -0.04 2.09 2.29 1h1iA1 GLU 339 HB3 0.08 0.04 -0.06 -0.04 1.99 2.02 1h1iA1 GLU 339 HG2 0.04 0.09 0.13 -0.04 2.34 2.56 1h1iA1 GLU 339 HG3 0.19 0.12 -0.16 -0.04 2.34 2.45 1h1iA1 GLU 340 H 0.15 0.09 0.20 -0.55 8.60 8.49 1h1iA1 GLU 340 HA -0.21 0.17 0.73 -0.75 4.29 4.23 1h1iA1 GLU 340 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1h1iA1 GLU 340 HB3 -0.06 0.03 0.06 -0.04 1.99 1.98 1h1iA1 GLU 340 HG2 -0.08 0.06 0.10 -0.04 2.34 2.37 1h1iA1 GLU 340 HG3 0.16 -0.03 0.13 -0.04 2.34 2.55 1h1iA1 TRP 341 H -0.05 0.67 0.37 -0.55 7.97 8.41 1h1iA1 TRP 341 HA -0.06 0.10 0.89 -0.75 4.62 4.80 1h1iA1 TRP 341 HB2 -0.02 -0.01 -0.23 -0.04 3.23 2.92 1h1iA1 TRP 341 HB3 -0.06 -0.00 -0.27 -0.04 3.23 2.85 1h1iA1 TRP 341 HD1 -0.02 0.16 -0.16 -0.04 7.22 7.16 1h1iA1 TRP 341 HE1 -0.04 0.49 -0.09 -0.04 10.20 10.51 1h1iA1 TRP 341 HE3 -0.02 0.14 0.09 -0.04 7.59 7.76 1h1iA1 TRP 341 HZ2 -0.11 0.05 -0.13 -0.04 7.44 7.20 1h1iA1 TRP 341 HZ3 -0.03 -0.00 0.02 -0.04 7.13 7.07 1h1iA1 TRP 341 HH2 -0.09 -0.04 -0.03 -0.04 7.19 6.99 1h1iA1 SER 342 H -0.97 0.13 0.11 -0.55 8.46 7.18 1h1iA1 SER 342 HA -0.24 0.30 0.93 -0.75 4.49 4.72 1h1iA1 SER 342 HB2 -0.24 0.02 0.17 -0.04 3.95 3.87 1h1iA1 SER 342 HB3 -0.22 0.00 -0.03 -0.04 3.93 3.63 1h1iA1 SER 343 H -0.98 0.17 -0.18 -0.55 8.46 6.93 1h1iA1 SER 343 HA -0.28 0.22 0.94 -0.75 4.49 4.61 1h1iA1 SER 343 HB2 -0.51 -0.02 -0.13 -0.04 3.95 3.25 1h1iA1 SER 343 HB3 -0.24 0.24 -0.00 -0.04 3.93 3.89 1h1iA1 VAL 344 H -0.12 0.15 0.12 -0.55 8.24 7.84 1h1iA1 VAL 344 HA 0.11 0.16 0.57 -0.75 4.13 4.22 1h1iA1 VAL 344 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1h1iA1 VAL 344 HG13 -0.09 0.02 0.00 -0.04 0.97 0.86 1h1iA1 VAL 344 HG23 -0.14 -0.00 -0.05 -0.04 0.95 0.71 1h1iA1 SER 345 H -0.01 -0.02 -0.19 -0.55 8.46 7.70 1h1iA1 SER 345 HA -0.14 0.15 0.77 -0.75 4.49 4.52 1h1iA1 SER 345 HB2 -0.11 -0.08 0.02 -0.04 3.95 3.73 1h1iA1 SER 345 HB3 -0.22 0.17 -0.06 -0.04 3.93 3.78 1h1iA1 PHE 346 H -0.80 0.10 0.02 -0.55 8.34 7.11 1h1iA1 PHE 346 HA -0.09 0.16 0.67 -0.75 4.62 4.61 1h1iA1 PHE 346 HB2 -0.73 0.07 0.07 -0.04 3.15 2.52 1h1iA1 PHE 346 HB3 -0.19 -0.02 -0.09 -0.04 3.06 2.72 1h1iA1 PHE 346 HD2 -0.00 0.17 -0.19 -0.04 7.28 7.21 1h1iA1 PHE 346 HE2 0.14 0.01 -0.10 -0.04 7.38 7.40 1h1iA1 PHE 346 HZ 0.23 0.22 0.14 -0.04 7.32 7.87 1h1iA1 PRO 347 HA 0.01 0.03 0.47 -0.51 4.44 4.44 1h1iA1 PRO 347 HB2 -0.19 0.23 0.05 -0.04 2.28 2.33 1h1iA1 PRO 347 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1h1iA1 PRO 347 HG2 -0.55 0.06 0.06 -0.04 2.03 1.56 1h1iA1 PRO 347 HG3 -0.20 0.03 0.06 -0.04 2.03 1.87 1h1iA1 PRO 347 HD2 -2.03 0.10 0.13 -0.04 3.68 1.84 1h1iA1 PRO 347 HD3 -0.93 0.12 0.15 -0.04 3.65 2.95 1h1iA1 ALA 348 H -0.04 0.09 0.16 -0.55 8.40 8.06 1h1iA1 ALA 348 HA -0.10 0.13 0.43 -0.75 4.34 4.05 1h1iA1 ALA 348 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.38 1h1iA1 ASP 349 H -0.04 0.08 -0.18 -0.55 8.40 7.72 1h1iA1 ASP 349 HA -0.18 0.14 0.83 -0.75 4.63 4.67 1h1iA1 ASP 349 HB2 0.03 0.01 -0.02 -0.04 2.71 2.69 1h1iA1 ASP 349 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1h1iA1 TRP 350 H -0.03 0.08 0.01 -0.55 7.97 7.48 1h1iA1 TRP 350 HA 0.02 0.18 0.29 -0.75 4.62 4.35 1h1iA1 TRP 350 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.23 1h1iA1 TRP 350 HB3 -0.11 0.05 0.05 -0.04 3.23 3.18 1h1iA1 TRP 350 HD1 0.00 -0.01 0.03 -0.04 7.22 7.20 1h1iA1 TRP 350 HE1 0.02 -0.01 -0.00 -0.04 10.20 10.17 1h1iA1 TRP 350 HE3 -0.50 0.03 -0.04 -0.04 7.59 7.04 1h1iA1 TRP 350 HZ2 0.05 -0.02 -0.06 -0.04 7.44 7.36 1h1iA1 TRP 350 HZ3 -0.34 -0.12 0.07 -0.04 7.13 6.70 1h1iA1 TRP 350 HH2 -0.05 0.10 0.02 -0.04 7.19 7.22