============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 1 1.000 6.907 17.079 -12.927 -99.200 -91.000 PHE 2 1.000 11.321 20.010 -17.433 -99.200 -91.000 PHE 3 1.000 8.742 24.990 -19.587 -99.200 -91.000 TYR 11 0.840 1.926 18.818 6.391 -99.200 -91.000 TYR 12 0.840 9.746 15.202 5.354 -99.200 -91.000 TYR 23 0.840 10.114 6.220 -5.622 -99.200 -91.000 TYR 25 0.840 7.064 4.929 -10.694 -99.200 -91.000 TYR 35 0.840 4.695 10.477 -1.255 -99.200 -91.000 TYR 47 0.840 3.886 15.108 -14.802 -99.200 -91.000 PHE 55 1.000 -1.609 7.074 -12.546 -99.200 -91.000 TYR 59 0.840 -0.133 5.600 -6.918 -99.200 -91.000 HIS 65 0.900 -9.335 2.887 -4.145 -99.200 -91.000 TRP 69 1.040 -8.513 9.899 -16.865 -99.200 -91.000 TRP6 69 1.020 -9.467 10.011 -19.027 -99.200 -91.000 TYR 71 0.840 -3.803 11.196 -19.595 -99.200 -91.000 TYR 72 0.840 -1.855 3.978 -24.219 -99.200 -91.000 TYR 95 0.840 -7.323 3.339 -27.401 -99.200 -91.000 TYR 97 0.840 -9.861 4.411 -31.629 -99.200 -91.000 TYR 105 0.840 -17.682 1.076 -20.496 -99.200 -91.000 PHE 108 1.000 -9.715 -2.328 -22.308 -99.200 -91.000 HIS 130 0.900 -20.271 9.855 -15.843 -99.200 -91.000 PHE 131 1.000 -15.754 5.883 -21.413 -99.200 -91.000 TYR 140 0.840 -14.065 -2.574 -32.791 -99.200 -91.000 HIS 141 0.900 -9.983 -10.192 -30.657 -99.200 -91.000 PHE 142 1.000 -2.689 -7.389 -27.843 -99.200 -91.000 TYR 160 0.840 -9.412 8.211 -34.647 -99.200 -91.000 TYR 166 0.840 -13.129 8.845 -49.546 -99.200 -91.000 PHE 180 1.000 -8.731 10.277 -52.587 -99.200 -91.000 PHE 193 1.000 -5.518 3.815 -35.822 -99.200 -91.000 TYR 194 0.840 1.687 0.831 -43.468 -99.200 -91.000 HIS 201 0.900 14.201 -3.224 -40.359 -99.200 -91.000 TRP 209 1.040 13.095 -5.057 -57.040 -99.200 -91.000 TRP6 209 1.020 11.322 -4.213 -58.342 -99.200 -91.000 TYR 230 0.840 -3.709 -11.106 -45.320 -99.200 -91.000 HIS 232 0.900 -5.694 -7.654 -54.712 -99.200 -91.000 TYR 236 0.840 -5.793 -5.529 -43.135 -99.200 -91.000 HIS 242 0.900 -3.172 -1.352 -46.477 -99.200 -91.000 HIS 246 0.900 4.957 5.748 -49.550 -99.200 -91.000 PHE 248 1.000 10.880 13.166 -53.814 -99.200 -91.000 TYR 254 0.840 4.124 5.838 -43.383 -99.200 -91.000 PHE 257 1.000 -2.863 5.233 -32.287 -99.200 -91.000 HIS 259 0.900 -5.853 0.124 -32.994 -99.200 -91.000 PHE 262 1.000 -5.653 -2.753 -36.167 -99.200 -91.000 TYR 284 0.840 7.923 9.258 -53.526 -99.200 -91.000 TYR 286 0.840 16.630 2.169 -45.381 -99.200 -91.000 HIS 288 0.900 6.853 3.068 -51.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3iA1 PHE 52 HA -0.26 -0.26 0.22 -0.75 4.62 3.57 1h3iA1 PHE 52 HB2 -0.35 0.04 0.02 -0.04 3.15 2.82 1h3iA1 PHE 52 HB3 -0.88 -0.02 0.04 -0.04 3.06 2.16 1h3iA1 PHE 52 HD2 -0.56 0.00 -0.07 -0.04 7.28 6.61 1h3iA1 PHE 52 HE2 -0.26 0.02 -0.09 -0.04 7.38 7.01 1h3iA1 PHE 52 HZ -0.16 -0.02 -0.11 -0.04 7.32 6.99 1h3iA1 PHE 53 H -0.19 0.04 0.15 -0.55 8.34 7.80 1h3iA1 PHE 53 HA -0.52 0.24 0.82 -0.75 4.62 4.41 1h3iA1 PHE 53 HB2 -1.08 -0.07 0.12 -0.04 3.15 2.08 1h3iA1 PHE 53 HB3 -1.52 0.01 -0.02 -0.04 3.06 1.49 1h3iA1 PHE 53 HD2 -0.28 -0.02 0.03 -0.04 7.28 6.97 1h3iA1 PHE 53 HE2 -0.10 -0.04 -0.04 -0.04 7.38 7.16 1h3iA1 PHE 53 HZ -0.06 0.02 -0.06 -0.04 7.32 7.18 1h3iA1 PHE 54 H -0.05 -0.11 0.11 -0.55 8.34 7.74 1h3iA1 PHE 54 HA 0.03 0.33 1.02 -0.75 4.62 5.25 1h3iA1 PHE 54 HB2 0.05 -0.02 -0.03 -0.04 3.15 3.11 1h3iA1 PHE 54 HB3 0.03 0.04 0.07 -0.04 3.06 3.15 1h3iA1 PHE 54 HD2 0.05 0.04 -0.05 -0.04 7.28 7.28 1h3iA1 PHE 54 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 1h3iA1 PHE 54 HZ -0.13 0.01 -0.03 -0.04 7.32 7.13 1h3iA1 ASP 55 H 0.09 -0.11 -0.00 -0.55 8.40 7.83 1h3iA1 ASP 55 HA 0.09 0.23 0.75 -0.75 4.63 4.94 1h3iA1 ASP 55 HB2 0.09 -0.37 0.25 -0.04 2.71 2.64 1h3iA1 ASP 55 HB3 0.07 0.06 -0.04 -0.04 2.70 2.74 1h3iA1 GLY 56 H 0.08 0.02 0.07 -0.55 8.43 8.05 1h3iA1 GLY 56 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 1h3iA1 GLY 56 HA3 0.13 0.07 0.24 -0.51 4.01 3.95 1h3iA1 SER 57 H 0.07 0.01 0.13 -0.55 8.46 8.11 1h3iA1 SER 57 HA 0.04 0.05 0.46 -0.75 4.49 4.28 1h3iA1 SER 57 HB2 0.05 0.00 -0.08 -0.04 3.95 3.88 1h3iA1 SER 57 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 1h3iA1 THR 58 H 0.02 0.11 0.19 -0.55 8.28 8.04 1h3iA1 THR 58 HA 0.01 0.10 0.62 -0.75 4.39 4.37 1h3iA1 THR 58 HB -0.06 0.06 0.05 -0.04 4.32 4.32 1h3iA1 THR 58 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 1h3iA1 LEU 59 H 0.04 0.17 0.10 -0.55 8.37 8.14 1h3iA1 LEU 59 HA 0.04 0.32 1.42 -0.75 4.35 5.37 1h3iA1 LEU 59 HB2 0.07 0.03 -0.05 -0.04 1.64 1.64 1h3iA1 LEU 59 HB3 0.06 0.07 0.04 -0.04 1.64 1.77 1h3iA1 LEU 59 HG 0.05 0.03 -0.41 -0.04 1.64 1.27 1h3iA1 LEU 59 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1h3iA1 LEU 59 HD23 0.04 0.02 0.07 -0.04 0.89 0.98 1h3iA1 GLU 60 H 0.05 0.12 0.21 -0.55 8.60 8.43 1h3iA1 GLU 60 HA 0.05 0.15 0.69 -0.75 4.29 4.42 1h3iA1 GLU 60 HB2 0.07 -0.03 0.03 -0.04 2.09 2.12 1h3iA1 GLU 60 HB3 0.06 0.04 0.10 -0.04 1.99 2.15 1h3iA1 GLU 60 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1h3iA1 GLU 60 HG3 0.04 0.00 0.08 -0.04 2.34 2.43 1h3iA1 GLY 61 H 0.06 0.32 0.33 -0.55 8.43 8.59 1h3iA1 GLY 61 HA2 0.05 0.06 0.87 -0.51 4.01 4.48 1h3iA1 GLY 61 HA3 -0.06 0.17 0.37 -0.51 4.01 3.98 1h3iA1 TYR 62 H -0.34 0.56 0.36 -0.55 8.29 8.31 1h3iA1 TYR 62 HA 0.05 0.14 0.76 -0.75 4.56 4.75 1h3iA1 TYR 62 HB2 0.04 0.00 0.12 -0.04 3.06 3.18 1h3iA1 TYR 62 HB3 0.02 0.05 -0.05 -0.04 2.98 2.95 1h3iA1 TYR 62 HD2 0.01 0.03 -0.21 -0.04 7.15 6.93 1h3iA1 TYR 62 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 1h3iA1 TYR 63 H 0.30 0.17 0.16 -0.55 8.29 8.37 1h3iA1 TYR 63 HA -0.09 0.38 0.96 -0.75 4.56 5.06 1h3iA1 TYR 63 HB2 0.02 -0.00 0.06 -0.04 3.06 3.09 1h3iA1 TYR 63 HB3 -0.01 -0.17 -0.17 -0.04 2.98 2.60 1h3iA1 TYR 63 HD2 -0.03 -0.08 -0.48 -0.04 7.15 6.52 1h3iA1 TYR 63 HE2 -0.06 0.08 -0.17 -0.04 6.85 6.66 1h3iA1 VAL 64 H 0.02 0.73 0.17 -0.55 8.24 8.61 1h3iA1 VAL 64 HA 0.11 0.14 0.82 -0.75 4.13 4.44 1h3iA1 VAL 64 HB 0.02 0.02 0.14 -0.04 2.12 2.25 1h3iA1 VAL 64 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1h3iA1 VAL 64 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 1h3iA1 ASP 65 H 0.07 0.19 0.05 -0.55 8.40 8.16 1h3iA1 ASP 65 HA 0.04 0.04 0.32 -0.75 4.63 4.28 1h3iA1 ASP 65 HB2 0.03 0.17 -0.09 -0.04 2.71 2.78 1h3iA1 ASP 65 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 1h3iA1 ASP 66 H 0.09 0.04 -0.24 -0.55 8.40 7.74 1h3iA1 ASP 66 HA 0.03 -0.01 0.20 -0.75 4.63 4.10 1h3iA1 ASP 66 HB2 0.03 0.36 -0.04 -0.04 2.71 3.02 1h3iA1 ASP 66 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 1h3iA1 ALA 67 H 0.12 0.31 -0.66 -0.55 8.40 7.63 1h3iA1 ALA 67 HA 0.06 0.18 0.86 -0.75 4.34 4.69 1h3iA1 ALA 67 HB3 0.00 0.03 -0.10 -0.04 1.41 1.30 1h3iA1 LEU 68 H -0.16 0.17 0.09 -0.55 8.37 7.92 1h3iA1 LEU 68 HA -0.90 0.12 0.41 -0.75 4.35 3.22 1h3iA1 LEU 68 HB2 -0.51 0.03 0.00 -0.04 1.64 1.13 1h3iA1 LEU 68 HB3 -0.43 -0.08 -0.04 -0.04 1.64 1.05 1h3iA1 LEU 68 HG -0.36 0.04 -0.46 -0.04 1.64 0.82 1h3iA1 LEU 68 HD13 -0.63 0.02 -0.11 -0.04 0.93 0.17 1h3iA1 LEU 68 HD23 -0.76 0.02 -0.25 -0.04 0.89 -0.15 1h3iA1 GLN 69 H -0.55 0.59 0.38 -0.55 8.47 8.34 1h3iA1 GLN 69 HA -0.20 0.22 0.71 -0.75 4.36 4.33 1h3iA1 GLN 69 HB2 -1.58 -0.05 0.09 -0.04 2.15 0.57 1h3iA1 GLN 69 HB3 -0.46 -0.01 0.16 -0.04 2.02 1.68 1h3iA1 GLN 69 HG2 -0.40 0.11 -0.19 -0.04 2.40 1.87 1h3iA1 GLN 69 HG3 -0.41 -0.03 -0.10 -0.04 2.39 1.81 1h3iA1 GLN 69 HE21 -0.05 -0.16 0.15 -0.04 6.97 6.86 1h3iA1 GLN 69 HE22 -0.10 0.11 0.10 -0.04 7.69 7.76 1h3iA1 GLY 70 H -0.06 0.60 0.37 -0.55 8.43 8.79 1h3iA1 GLY 70 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 1h3iA1 GLY 70 HA3 -0.00 0.11 0.86 -0.51 4.01 4.47 1h3iA1 GLN 71 H 0.05 0.49 0.31 -0.55 8.47 8.78 1h3iA1 GLN 71 HA 0.12 0.29 0.49 -0.75 4.36 4.51 1h3iA1 GLN 71 HB2 0.06 0.01 -0.19 -0.04 2.15 1.98 1h3iA1 GLN 71 HB3 0.08 0.02 -0.10 -0.04 2.02 1.99 1h3iA1 GLN 71 HG2 0.06 -0.04 0.09 -0.04 2.40 2.48 1h3iA1 GLN 71 HG3 0.07 -0.06 -0.03 -0.04 2.39 2.33 1h3iA1 GLN 71 HE21 0.05 0.04 -0.15 -0.04 6.97 6.88 1h3iA1 GLN 71 HE22 0.06 -0.11 -0.07 -0.04 7.69 7.53 1h3iA1 GLY 72 H 0.21 0.58 0.31 -0.55 8.43 8.99 1h3iA1 GLY 72 HA2 -0.00 0.14 0.73 -0.51 4.01 4.36 1h3iA1 GLY 72 HA3 -0.08 -0.01 0.16 -0.51 4.01 3.57 1h3iA1 VAL 73 H 0.03 0.19 0.16 -0.55 8.24 8.08 1h3iA1 VAL 73 HA 0.12 0.42 1.16 -0.75 4.13 5.08 1h3iA1 VAL 73 HB 0.05 -0.05 0.07 -0.04 2.12 2.14 1h3iA1 VAL 73 HG13 0.10 0.00 -0.17 -0.04 0.97 0.86 1h3iA1 VAL 73 HG23 0.12 0.00 -0.15 -0.04 0.95 0.88 1h3iA1 TYR 74 H 0.08 0.67 0.34 -0.55 8.29 8.82 1h3iA1 TYR 74 HA -0.07 0.13 0.80 -0.75 4.56 4.67 1h3iA1 TYR 74 HB2 -0.02 0.01 -0.22 -0.04 3.06 2.80 1h3iA1 TYR 74 HB3 -0.21 -0.06 0.00 -0.04 2.98 2.67 1h3iA1 TYR 74 HD2 -0.29 -0.03 -0.17 -0.04 7.15 6.61 1h3iA1 TYR 74 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.72 1h3iA1 THR 75 H -0.59 0.17 0.14 -0.55 8.28 7.46 1h3iA1 THR 75 HA -0.18 0.28 1.03 -0.75 4.39 4.77 1h3iA1 THR 75 HB -0.23 -0.06 0.11 -0.04 4.32 4.10 1h3iA1 THR 75 HG23 -0.04 0.09 -0.12 -0.04 1.22 1.10 1h3iA1 TYR 76 H -0.02 0.92 0.22 -0.55 8.29 8.86 1h3iA1 TYR 76 HA 0.05 0.14 0.53 -0.75 4.56 4.52 1h3iA1 TYR 76 HB2 0.03 -0.04 0.11 -0.04 3.06 3.11 1h3iA1 TYR 76 HB3 0.03 -0.16 0.12 -0.04 2.98 2.93 1h3iA1 TYR 76 HD2 0.10 -0.04 -0.09 -0.04 7.15 7.07 1h3iA1 TYR 76 HE2 0.00 0.01 -0.13 -0.04 6.85 6.70 1h3iA1 GLU 77 H 0.19 0.14 0.16 -0.55 8.60 8.54 1h3iA1 GLU 77 HA 0.05 0.16 0.42 -0.75 4.29 4.17 1h3iA1 GLU 77 HB2 0.07 0.03 0.14 -0.04 2.09 2.29 1h3iA1 GLU 77 HB3 0.05 -0.07 0.14 -0.04 1.99 2.08 1h3iA1 GLU 77 HG2 0.03 0.03 -0.21 -0.04 2.34 2.15 1h3iA1 GLU 77 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 1h3iA1 ASP 78 H 0.07 0.03 -0.06 -0.55 8.40 7.89 1h3iA1 ASP 78 HA 0.04 0.15 0.41 -0.75 4.63 4.48 1h3iA1 ASP 78 HB2 0.04 0.05 0.10 -0.04 2.71 2.85 1h3iA1 ASP 78 HB3 0.02 0.02 0.09 -0.04 2.70 2.78 1h3iA1 GLY 79 H 0.10 0.18 -0.78 -0.55 8.43 7.38 1h3iA1 GLY 79 HA2 0.05 0.11 0.21 -0.51 4.01 3.86 1h3iA1 GLY 79 HA3 0.06 0.17 0.78 -0.51 4.01 4.50 1h3iA1 GLY 80 H 0.15 -0.10 -0.20 -0.55 8.43 7.74 1h3iA1 GLY 80 HA2 0.13 0.24 0.53 -0.51 4.01 4.39 1h3iA1 GLY 80 HA3 0.26 -0.06 0.25 -0.51 4.01 3.95 1h3iA1 VAL 81 H 0.10 0.76 0.36 -0.55 8.24 8.91 1h3iA1 VAL 81 HA -0.03 0.18 1.02 -0.75 4.13 4.55 1h3iA1 VAL 81 HB 0.06 0.01 0.18 -0.04 2.12 2.33 1h3iA1 VAL 81 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 1h3iA1 VAL 81 HG23 0.07 0.03 -0.13 -0.04 0.95 0.88 1h3iA1 LEU 82 H -0.14 0.87 0.35 -0.55 8.37 8.91 1h3iA1 LEU 82 HA 0.01 0.17 1.01 -0.75 4.35 4.78 1h3iA1 LEU 82 HB2 -0.10 -0.05 -0.06 -0.04 1.64 1.38 1h3iA1 LEU 82 HB3 -0.22 0.02 0.11 -0.04 1.64 1.51 1h3iA1 LEU 82 HG -0.06 0.00 -0.54 -0.04 1.64 1.00 1h3iA1 LEU 82 HD13 0.04 0.02 -0.28 -0.04 0.93 0.67 1h3iA1 LEU 82 HD23 -0.31 -0.02 -0.18 -0.04 0.89 0.35 1h3iA1 GLN 83 H 0.05 0.89 0.39 -0.55 8.47 9.25 1h3iA1 GLN 83 HA 0.13 0.27 1.02 -0.75 4.36 5.03 1h3iA1 GLN 83 HB2 0.17 0.00 0.06 -0.04 2.15 2.34 1h3iA1 GLN 83 HB3 0.15 0.01 0.28 -0.04 2.02 2.42 1h3iA1 GLN 83 HG2 0.13 -0.02 -0.18 -0.04 2.40 2.29 1h3iA1 GLN 83 HG3 0.18 0.01 -0.01 -0.04 2.39 2.53 1h3iA1 GLN 83 HE21 0.17 0.44 0.03 -0.04 6.97 7.56 1h3iA1 GLN 83 HE22 0.15 -0.13 -0.01 -0.04 7.69 7.65 1h3iA1 GLY 84 H 0.12 0.52 0.14 -0.55 8.43 8.66 1h3iA1 GLY 84 HA2 0.00 0.19 1.07 -0.51 4.01 4.76 1h3iA1 GLY 84 HA3 -0.19 -0.05 0.16 -0.51 4.01 3.42 1h3iA1 THR 85 H -0.11 0.22 0.00 -0.55 8.28 7.84 1h3iA1 THR 85 HA 0.03 0.14 0.64 -0.75 4.39 4.45 1h3iA1 THR 85 HB -0.02 -0.13 -0.17 -0.04 4.32 3.96 1h3iA1 THR 85 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1h3iA1 TYR 86 H 0.12 0.68 0.21 -0.55 8.29 8.76 1h3iA1 TYR 86 HA -0.08 0.26 0.98 -0.75 4.56 4.96 1h3iA1 TYR 86 HB2 -0.15 0.05 -0.30 -0.04 3.06 2.62 1h3iA1 TYR 86 HB3 -0.13 -0.05 -0.33 -0.04 2.98 2.43 1h3iA1 TYR 86 HD2 -0.09 0.10 -0.52 -0.04 7.15 6.59 1h3iA1 TYR 86 HE2 -0.11 0.02 -0.30 -0.04 6.85 6.42 1h3iA1 VAL 87 H -0.01 0.69 0.24 -0.55 8.24 8.62 1h3iA1 VAL 87 HA -0.03 0.07 0.93 -0.75 4.13 4.35 1h3iA1 VAL 87 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1h3iA1 VAL 87 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 1h3iA1 VAL 87 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.86 1h3iA1 ASP 88 H -0.05 0.14 0.10 -0.55 8.40 8.05 1h3iA1 ASP 88 HA -0.04 0.05 0.25 -0.75 4.63 4.14 1h3iA1 ASP 88 HB2 -0.01 -0.05 -0.09 -0.04 2.71 2.51 1h3iA1 ASP 88 HB3 -0.00 0.05 0.22 -0.04 2.70 2.92 1h3iA1 GLY 89 H -0.04 0.77 -0.13 -0.55 8.43 8.49 1h3iA1 GLY 89 HA2 -0.04 -0.08 0.28 -0.51 4.01 3.66 1h3iA1 GLY 89 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1h3iA1 GLU 90 H 0.06 0.41 -0.52 -0.55 8.60 8.01 1h3iA1 GLU 90 HA 0.04 0.17 0.84 -0.75 4.29 4.59 1h3iA1 GLU 90 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.11 1h3iA1 GLU 90 HB3 -0.03 -0.10 -0.03 -0.04 1.99 1.79 1h3iA1 GLU 90 HG2 0.00 0.03 -0.08 -0.04 2.34 2.26 1h3iA1 GLU 90 HG3 0.01 0.18 -0.16 -0.04 2.34 2.32 1h3iA1 LEU 91 H -0.17 0.14 0.06 -0.55 8.37 7.85 1h3iA1 LEU 91 HA -0.58 0.29 0.48 -0.75 4.35 3.78 1h3iA1 LEU 91 HB2 -0.29 -0.12 0.08 -0.04 1.64 1.27 1h3iA1 LEU 91 HB3 -0.43 0.02 -0.13 -0.04 1.64 1.06 1h3iA1 LEU 91 HG -0.57 -0.01 -0.10 -0.04 1.64 0.92 1h3iA1 LEU 91 HD13 -0.82 0.01 -0.12 -0.04 0.93 -0.04 1h3iA1 LEU 91 HD23 -0.91 0.04 -0.23 -0.04 0.89 -0.26 1h3iA1 ASN 92 H -0.18 0.77 0.21 -0.55 8.53 8.78 1h3iA1 ASN 92 HA 0.00 0.15 0.56 -0.75 4.76 4.72 1h3iA1 ASN 92 HB2 -0.04 -0.03 0.08 -0.04 2.88 2.85 1h3iA1 ASN 92 HB3 -0.02 0.00 0.04 -0.04 2.79 2.78 1h3iA1 ASN 92 HD21 -0.02 -0.03 -0.12 -0.04 7.03 6.82 1h3iA1 ASN 92 HD22 -0.03 0.14 -0.08 -0.04 7.74 7.74 1h3iA1 GLY 93 H 0.06 0.58 0.32 -0.55 8.43 8.83 1h3iA1 GLY 93 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 1h3iA1 GLY 93 HA3 0.02 0.22 0.94 -0.51 4.01 4.68 1h3iA1 PRO 94 HA 0.08 0.21 0.72 -0.51 4.44 4.94 1h3iA1 PRO 94 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 1h3iA1 PRO 94 HB3 0.04 0.09 0.15 -0.04 2.02 2.26 1h3iA1 PRO 94 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 1h3iA1 PRO 94 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1h3iA1 PRO 94 HD2 0.04 0.13 0.23 -0.04 3.68 4.03 1h3iA1 PRO 94 HD3 0.04 0.08 0.27 -0.04 3.65 4.00 1h3iA1 ALA 95 H 0.13 0.70 0.38 -0.55 8.40 9.06 1h3iA1 ALA 95 HA 0.11 0.30 0.88 -0.75 4.34 4.88 1h3iA1 ALA 95 HB3 0.32 -0.04 -0.17 -0.04 1.41 1.48 1h3iA1 GLN 96 H 0.10 0.80 0.38 -0.55 8.47 9.19 1h3iA1 GLN 96 HA 0.05 0.23 0.98 -0.75 4.36 4.86 1h3iA1 GLN 96 HB2 0.00 0.00 0.16 -0.04 2.15 2.27 1h3iA1 GLN 96 HB3 -0.37 0.04 0.14 -0.04 2.02 1.79 1h3iA1 GLN 96 HG2 -0.08 0.03 0.18 -0.04 2.40 2.49 1h3iA1 GLN 96 HG3 0.01 -0.07 -0.29 -0.04 2.39 1.99 1h3iA1 GLN 96 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 1h3iA1 GLN 96 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 1h3iA1 GLU 97 H 0.03 0.55 0.36 -0.55 8.60 9.00 1h3iA1 GLU 97 HA -0.05 0.34 1.19 -0.75 4.29 5.02 1h3iA1 GLU 97 HB2 0.16 -0.06 0.03 -0.04 2.09 2.18 1h3iA1 GLU 97 HB3 0.10 0.02 -0.07 -0.04 1.99 1.99 1h3iA1 GLU 97 HG2 0.13 0.01 -0.14 -0.04 2.34 2.29 1h3iA1 GLU 97 HG3 0.17 -0.06 -0.35 -0.04 2.34 2.06 1h3iA1 TYR 98 H 0.03 0.70 0.41 -0.55 8.29 8.88 1h3iA1 TYR 98 HA -0.05 0.16 1.05 -0.75 4.56 4.97 1h3iA1 TYR 98 HB2 -0.29 -0.00 0.10 -0.04 3.06 2.82 1h3iA1 TYR 98 HB3 -0.13 0.14 -0.02 -0.04 2.98 2.92 1h3iA1 TYR 98 HD2 -0.46 0.05 -0.33 -0.04 7.15 6.38 1h3iA1 TYR 98 HE2 -0.33 -0.03 -0.05 -0.04 6.85 6.39 1h3iA1 ASP 99 H 0.12 0.52 0.23 -0.55 8.40 8.72 1h3iA1 ASP 99 HA 0.09 0.03 0.52 -0.75 4.63 4.52 1h3iA1 ASP 99 HB2 0.08 0.11 0.08 -0.04 2.71 2.95 1h3iA1 ASP 99 HB3 0.09 -0.11 -0.00 -0.04 2.70 2.64 1h3iA1 THR 100 H 0.08 0.08 0.08 -0.55 8.28 7.98 1h3iA1 THR 100 HA 0.08 0.19 0.26 -0.75 4.39 4.17 1h3iA1 THR 100 HB 0.07 -0.06 0.03 -0.04 4.32 4.33 1h3iA1 THR 100 HG23 0.06 0.01 0.11 -0.04 1.22 1.36 1h3iA1 ASP 101 H 0.10 -0.10 -1.00 -0.55 8.40 6.85 1h3iA1 ASP 101 HA 0.16 0.20 0.62 -0.75 4.63 4.85 1h3iA1 ASP 101 HB2 0.16 -0.23 0.19 -0.04 2.71 2.78 1h3iA1 ASP 101 HB3 0.15 0.08 0.11 -0.04 2.70 3.00 1h3iA1 GLY 102 H 0.19 0.09 0.08 -0.55 8.43 8.25 1h3iA1 GLY 102 HA2 -0.06 0.28 0.49 -0.51 4.01 4.21 1h3iA1 GLY 102 HA3 0.04 -0.08 0.36 -0.51 4.01 3.83 1h3iA1 ARG 103 H 0.13 -0.00 -0.49 -0.55 8.46 7.54 1h3iA1 ARG 103 HA 0.13 0.22 1.03 -0.75 4.34 4.96 1h3iA1 ARG 103 HB2 0.06 0.13 -0.01 -0.04 1.90 2.04 1h3iA1 ARG 103 HB3 0.09 -0.00 -0.01 -0.04 1.80 1.84 1h3iA1 ARG 103 HG2 0.10 -0.13 -0.03 -0.04 1.67 1.57 1h3iA1 ARG 103 HG3 0.09 0.01 -0.10 -0.04 1.67 1.63 1h3iA1 ARG 103 HD2 0.08 0.10 -0.03 -0.04 3.22 3.32 1h3iA1 ARG 103 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 1h3iA1 LEU 104 H 0.04 0.12 0.20 -0.55 8.37 8.18 1h3iA1 LEU 104 HA -0.35 0.16 0.55 -0.75 4.35 3.95 1h3iA1 LEU 104 HB2 -0.10 -0.01 0.19 -0.04 1.64 1.68 1h3iA1 LEU 104 HB3 -0.34 0.00 0.12 -0.04 1.64 1.39 1h3iA1 LEU 104 HG -0.32 0.01 0.06 -0.04 1.64 1.35 1h3iA1 LEU 104 HD13 -0.43 -0.01 -0.03 -0.04 0.93 0.42 1h3iA1 LEU 104 HD23 -0.12 0.04 -0.09 -0.04 0.89 0.67 1h3iA1 ILE 105 H -0.10 0.70 0.50 -0.55 8.25 8.80 1h3iA1 ILE 105 HA 0.16 0.27 1.04 -0.75 4.18 4.90 1h3iA1 ILE 105 HB 0.08 -0.03 0.16 -0.04 1.89 2.06 1h3iA1 ILE 105 HG12 0.03 0.01 -0.24 -0.04 1.49 1.24 1h3iA1 ILE 105 HG13 0.08 0.01 -0.28 -0.04 1.21 0.98 1h3iA1 ILE 105 HG23 0.08 0.03 -0.14 -0.04 0.93 0.85 1h3iA1 ILE 105 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.70 1h3iA1 PHE 106 H 0.07 0.34 0.33 -0.55 8.34 8.52 1h3iA1 PHE 106 HA -0.00 0.41 0.81 -0.75 4.62 5.08 1h3iA1 PHE 106 HB2 -0.02 0.11 0.00 -0.04 3.15 3.20 1h3iA1 PHE 106 HB3 -0.01 -0.15 0.00 -0.04 3.06 2.86 1h3iA1 PHE 106 HD2 -0.02 -0.05 -0.22 -0.04 7.28 6.96 1h3iA1 PHE 106 HE2 0.01 -0.01 -0.24 -0.04 7.38 7.10 1h3iA1 PHE 106 HZ -0.21 -0.07 -0.15 -0.04 7.32 6.86 1h3iA1 LYS 107 H -0.65 0.58 0.33 -0.55 8.42 8.12 1h3iA1 LYS 107 HA -0.27 0.24 0.95 -0.75 4.32 4.48 1h3iA1 LYS 107 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 1h3iA1 LYS 107 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.82 1h3iA1 LYS 107 HG2 -0.09 0.02 -0.09 -0.04 1.46 1.27 1h3iA1 LYS 107 HG3 -0.09 0.04 0.13 -0.04 1.46 1.50 1h3iA1 LYS 107 HD2 -0.10 0.00 -0.01 -0.04 1.69 1.54 1h3iA1 LYS 107 HD3 -0.14 -0.02 -0.01 -0.04 1.68 1.46 1h3iA1 LYS 107 HE2 -0.41 -0.03 -0.05 -0.04 2.99 2.46 1h3iA1 LYS 107 HE3 -0.15 0.04 -0.07 -0.04 2.99 2.77 1h3iA1 GLY 108 H -0.23 0.72 0.35 -0.55 8.43 8.73 1h3iA1 GLY 108 HA2 -0.14 0.21 0.57 -0.51 4.01 4.14 1h3iA1 GLY 108 HA3 -0.35 -0.04 0.45 -0.51 4.01 3.55 1h3iA1 GLN 109 H 0.03 0.25 0.16 -0.55 8.47 8.37 1h3iA1 GLN 109 HA 0.18 0.18 0.66 -0.75 4.36 4.63 1h3iA1 GLN 109 HB2 0.08 0.02 -0.19 -0.04 2.15 2.02 1h3iA1 GLN 109 HB3 0.06 0.09 -0.21 -0.04 2.02 1.91 1h3iA1 GLN 109 HG2 0.05 -0.16 -0.12 -0.04 2.40 2.13 1h3iA1 GLN 109 HG3 0.06 0.04 -0.10 -0.04 2.39 2.34 1h3iA1 GLN 109 HE21 -0.06 0.65 -0.12 -0.04 6.97 7.40 1h3iA1 GLN 109 HE22 -0.05 -0.24 -0.21 -0.04 7.69 7.14 1h3iA1 TYR 110 H 0.22 0.65 0.23 -0.55 8.29 8.84 1h3iA1 TYR 110 HA 0.05 0.26 0.85 -0.75 4.56 4.96 1h3iA1 TYR 110 HB2 -0.07 -0.02 -0.24 -0.04 3.06 2.68 1h3iA1 TYR 110 HB3 -0.06 0.00 -0.35 -0.04 2.98 2.53 1h3iA1 TYR 110 HD2 0.00 -0.01 -0.62 -0.04 7.15 6.48 1h3iA1 TYR 110 HE2 -0.03 0.04 -0.23 -0.04 6.85 6.59 1h3iA1 LYS 111 H 0.06 1.06 0.17 -0.55 8.42 9.16 1h3iA1 LYS 111 HA -0.02 0.03 0.77 -0.75 4.32 4.34 1h3iA1 LYS 111 HB2 -0.21 -0.05 -0.08 -0.04 1.87 1.49 1h3iA1 LYS 111 HB3 -0.22 0.11 0.08 -0.04 1.79 1.71 1h3iA1 LYS 111 HG2 -0.14 0.03 -0.17 -0.04 1.46 1.15 1h3iA1 LYS 111 HG3 -0.15 -0.03 0.05 -0.04 1.46 1.29 1h3iA1 LYS 111 HD2 -0.75 -0.04 -0.03 -0.04 1.69 0.83 1h3iA1 LYS 111 HD3 -0.44 0.05 -0.04 -0.04 1.68 1.21 1h3iA1 LYS 111 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.80 1h3iA1 LYS 111 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1h3iA1 ASP 112 H -0.02 0.18 0.15 -0.55 8.40 8.15 1h3iA1 ASP 112 HA -0.02 0.03 0.33 -0.75 4.63 4.21 1h3iA1 ASP 112 HB2 -0.03 0.19 0.08 -0.04 2.71 2.90 1h3iA1 ASP 112 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.83 1h3iA1 ASN 113 H -0.00 0.59 -0.07 -0.55 8.53 8.50 1h3iA1 ASN 113 HA -0.04 -0.10 0.28 -0.75 4.76 4.13 1h3iA1 ASN 113 HB2 -0.01 0.28 -0.21 -0.04 2.88 2.90 1h3iA1 ASN 113 HB3 -0.02 -0.01 0.18 -0.04 2.79 2.90 1h3iA1 ASN 113 HD21 -0.03 0.06 0.03 -0.04 7.03 7.05 1h3iA1 ASN 113 HD22 -0.02 0.07 -0.06 -0.04 7.74 7.68 1h3iA1 ILE 114 H 0.09 0.41 -0.69 -0.55 8.25 7.51 1h3iA1 ILE 114 HA 0.10 0.13 0.92 -0.75 4.18 4.58 1h3iA1 ILE 114 HB 0.00 0.08 0.05 -0.04 1.89 1.98 1h3iA1 ILE 114 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.32 1h3iA1 ILE 114 HG13 0.02 0.23 -0.17 -0.04 1.21 1.25 1h3iA1 ILE 114 HG23 -0.01 0.11 -0.16 -0.04 0.93 0.83 1h3iA1 ILE 114 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.84 1h3iA1 ARG 115 H -0.19 0.14 0.08 -0.55 8.46 7.94 1h3iA1 ARG 115 HA -0.65 0.14 0.53 -0.75 4.34 3.61 1h3iA1 ARG 115 HB2 -0.17 0.02 0.04 -0.04 1.90 1.75 1h3iA1 ARG 115 HB3 -0.24 -0.03 0.03 -0.04 1.80 1.52 1h3iA1 ARG 115 HG2 -0.93 -0.07 -0.01 -0.04 1.67 0.62 1h3iA1 ARG 115 HG3 -0.24 0.07 0.10 -0.04 1.67 1.55 1h3iA1 ARG 115 HD2 -0.70 -0.04 -0.10 -0.04 3.22 2.34 1h3iA1 ARG 115 HD3 -0.47 -0.03 -0.09 -0.04 3.22 2.60 1h3iA1 HIS 116 H -0.04 0.28 0.16 -0.55 8.41 8.26 1h3iA1 HIS 116 HA -0.07 0.34 1.05 -0.75 4.63 5.20 1h3iA1 HIS 116 HB2 -0.04 0.08 -0.22 -0.04 3.26 3.04 1h3iA1 HIS 116 HB3 -0.04 -0.13 -0.05 -0.04 3.20 2.94 1h3iA1 HIS 116 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.81 1h3iA1 HIS 116 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.60 1h3iA1 GLY 117 H -0.13 0.05 0.02 -0.55 8.43 7.82 1h3iA1 GLY 117 HA2 -0.40 0.15 0.38 -0.51 4.01 3.63 1h3iA1 GLY 117 HA3 -0.26 -0.04 0.40 -0.51 4.01 3.60 1h3iA1 VAL 118 H -0.13 0.11 0.12 -0.55 8.24 7.79 1h3iA1 VAL 118 HA -0.18 0.15 0.37 -0.75 4.13 3.72 1h3iA1 VAL 118 HB -0.09 0.01 0.10 -0.04 2.12 2.10 1h3iA1 VAL 118 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.50 1h3iA1 VAL 118 HG23 -0.13 -0.02 -0.01 -0.04 0.95 0.75 1h3iA1 CYS 119 H -0.22 0.56 0.37 -0.55 8.50 8.66 1h3iA1 CYS 119 HA -0.18 0.27 1.20 -0.75 4.58 5.11 1h3iA1 CYS 119 HB2 -0.07 0.00 0.02 -0.04 2.97 2.89 1h3iA1 CYS 119 HB3 -0.16 0.01 0.02 -0.04 2.97 2.80 1h3iA1 TRP 120 H -0.23 0.79 0.45 -0.55 7.97 8.43 1h3iA1 TRP 120 HA -0.38 0.27 1.18 -0.75 4.62 4.93 1h3iA1 TRP 120 HB2 -0.45 -0.04 0.21 -0.04 3.23 2.91 1h3iA1 TRP 120 HB3 -1.07 0.01 -0.11 -0.04 3.23 2.03 1h3iA1 TRP 120 HD1 -0.20 0.09 -0.06 -0.04 7.22 7.01 1h3iA1 TRP 120 HE1 -0.11 0.20 -0.08 -0.04 10.20 10.17 1h3iA1 TRP 120 HE3 -0.43 0.04 -0.13 -0.04 7.59 7.03 1h3iA1 TRP 120 HZ2 -0.09 -0.06 -0.14 -0.04 7.44 7.12 1h3iA1 TRP 120 HZ3 -0.05 0.01 -0.15 -0.04 7.13 6.90 1h3iA1 TRP 120 HH2 -0.03 -0.01 -0.13 -0.04 7.19 6.98 1h3iA1 ILE 121 H -0.33 0.72 0.41 -0.55 8.25 8.50 1h3iA1 ILE 121 HA -0.15 0.30 1.05 -0.75 4.18 4.63 1h3iA1 ILE 121 HB -0.26 -0.05 0.19 -0.04 1.89 1.74 1h3iA1 ILE 121 HG12 0.12 0.07 0.01 -0.04 1.49 1.65 1h3iA1 ILE 121 HG13 -0.02 -0.05 -0.40 -0.04 1.21 0.70 1h3iA1 ILE 121 HG23 -0.29 0.00 -0.10 -0.04 0.93 0.50 1h3iA1 ILE 121 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1h3iA1 TYR 122 H -0.05 0.51 0.11 -0.55 8.29 8.31 1h3iA1 TYR 122 HA -0.22 0.20 1.12 -0.75 4.56 4.91 1h3iA1 TYR 122 HB2 -0.07 0.11 0.06 -0.04 3.06 3.12 1h3iA1 TYR 122 HB3 -0.06 0.11 -0.01 -0.04 2.98 2.98 1h3iA1 TYR 122 HD2 -0.07 0.00 -0.34 -0.04 7.15 6.70 1h3iA1 TYR 122 HE2 -0.32 -0.02 -0.21 -0.04 6.85 6.25 1h3iA1 TYR 123 H -0.05 0.65 0.19 -0.55 8.29 8.53 1h3iA1 TYR 123 HA 0.03 0.16 0.73 -0.75 4.56 4.73 1h3iA1 TYR 123 HB2 -0.06 -0.06 0.03 -0.04 3.06 2.93 1h3iA1 TYR 123 HB3 -0.08 -0.09 0.09 -0.04 2.98 2.85 1h3iA1 TYR 123 HD2 0.03 -0.02 -0.20 -0.04 7.15 6.91 1h3iA1 TYR 123 HE2 0.09 0.01 -0.18 -0.04 6.85 6.72 1h3iA1 PRO 124 HA 0.09 0.13 0.41 -0.51 4.44 4.56 1h3iA1 PRO 124 HB2 0.08 0.03 0.01 -0.04 2.28 2.36 1h3iA1 PRO 124 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1h3iA1 PRO 124 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1h3iA1 PRO 124 HG3 0.10 0.06 0.08 -0.04 2.03 2.22 1h3iA1 PRO 124 HD2 0.12 0.02 0.19 -0.04 3.68 3.98 1h3iA1 PRO 124 HD3 0.19 0.21 0.25 -0.04 3.65 4.26 1h3iA1 ASP 125 H 0.04 -0.00 -0.23 -0.55 8.40 7.65 1h3iA1 ASP 125 HA 0.13 0.18 0.43 -0.75 4.63 4.62 1h3iA1 ASP 125 HB2 0.26 0.02 0.13 -0.04 2.71 3.08 1h3iA1 ASP 125 HB3 0.07 0.22 0.15 -0.04 2.70 3.10 1h3iA1 GLY 126 H 0.11 0.42 -0.46 -0.55 8.43 7.95 1h3iA1 GLY 126 HA2 0.10 0.06 0.32 -0.51 4.01 3.98 1h3iA1 GLY 126 HA3 0.14 0.18 0.92 -0.51 4.01 4.74 1h3iA1 GLY 127 H 0.08 -0.10 -0.20 -0.55 8.43 7.66 1h3iA1 GLY 127 HA2 0.01 0.19 0.37 -0.51 4.01 4.06 1h3iA1 GLY 127 HA3 0.13 -0.05 0.33 -0.51 4.01 3.90 1h3iA1 SER 128 H -0.35 0.56 0.40 -0.55 8.46 8.53 1h3iA1 SER 128 HA -0.37 0.09 0.65 -0.75 4.49 4.11 1h3iA1 SER 128 HB2 -0.08 0.05 0.12 -0.04 3.95 4.00 1h3iA1 SER 128 HB3 0.11 0.09 -0.05 -0.04 3.93 4.04 1h3iA1 LEU 129 H -0.34 0.63 0.41 -0.55 8.37 8.52 1h3iA1 LEU 129 HA -0.23 0.28 1.09 -0.75 4.35 4.73 1h3iA1 LEU 129 HB2 0.06 -0.02 -0.08 -0.04 1.64 1.55 1h3iA1 LEU 129 HB3 -0.20 -0.04 0.15 -0.04 1.64 1.51 1h3iA1 LEU 129 HG -0.31 -0.02 -0.15 -0.04 1.64 1.12 1h3iA1 LEU 129 HD13 -0.35 0.04 -0.18 -0.04 0.93 0.39 1h3iA1 LEU 129 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1h3iA1 VAL 130 H -0.43 0.74 0.39 -0.55 8.24 8.39 1h3iA1 VAL 130 HA -0.68 0.39 1.26 -0.75 4.13 4.35 1h3iA1 VAL 130 HB -0.54 -0.05 -0.10 -0.04 2.12 1.39 1h3iA1 VAL 130 HG13 -2.05 -0.01 -0.05 -0.04 0.97 -1.19 1h3iA1 VAL 130 HG23 -0.80 0.02 -0.20 -0.04 0.95 -0.07 1h3iA1 GLY 131 H -0.43 0.53 0.32 -0.55 8.43 8.31 1h3iA1 GLY 131 HA2 -0.21 0.09 0.38 -0.51 4.01 3.77 1h3iA1 GLY 131 HA3 -0.24 0.03 0.48 -0.51 4.01 3.77 1h3iA1 GLU 132 H -0.13 0.16 0.09 -0.55 8.60 8.18 1h3iA1 GLU 132 HA -0.15 0.09 0.28 -0.75 4.29 3.75 1h3iA1 GLU 132 HB2 -0.09 -0.08 0.14 -0.04 2.09 2.02 1h3iA1 GLU 132 HB3 -0.10 0.13 -0.05 -0.04 1.99 1.93 1h3iA1 GLU 132 HG2 -0.12 -0.06 -0.02 -0.04 2.34 2.10 1h3iA1 GLU 132 HG3 -0.08 -0.00 0.02 -0.04 2.34 2.23 1h3iA1 VAL 133 H -0.13 0.66 0.29 -0.55 8.24 8.50 1h3iA1 VAL 133 HA -0.09 -0.05 0.46 -0.75 4.13 3.70 1h3iA1 VAL 133 HB -0.09 0.17 0.03 -0.04 2.12 2.19 1h3iA1 VAL 133 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 1h3iA1 VAL 133 HG23 -0.07 -0.05 -0.48 -0.04 0.95 0.31 1h3iA1 ASN 134 H -0.05 0.57 0.30 -0.55 8.53 8.81 1h3iA1 ASN 134 HA -0.03 0.15 0.56 -0.75 4.76 4.68 1h3iA1 ASN 134 HB2 -0.03 0.24 0.33 -0.04 2.88 3.38 1h3iA1 ASN 134 HB3 -0.02 -0.38 0.10 -0.04 2.79 2.44 1h3iA1 ASN 134 HD21 -0.02 0.04 0.06 -0.04 7.03 7.07 1h3iA1 ASN 134 HD22 -0.02 -0.06 0.06 -0.04 7.74 7.67 1h3iA1 GLU 135 H -0.01 0.14 0.22 -0.55 8.60 8.41 1h3iA1 GLU 135 HA 0.04 0.19 0.52 -0.75 4.29 4.28 1h3iA1 GLU 135 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1h3iA1 GLU 135 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1h3iA1 GLU 135 HG2 -0.00 -0.11 0.11 -0.04 2.34 2.30 1h3iA1 GLU 135 HG3 -0.00 0.05 -0.21 -0.04 2.34 2.14 1h3iA1 ASP 136 H -0.01 -0.09 -0.28 -0.55 8.40 7.47 1h3iA1 ASP 136 HA -0.01 0.24 0.69 -0.75 4.63 4.80 1h3iA1 ASP 136 HB2 -0.02 -0.11 0.04 -0.04 2.71 2.59 1h3iA1 ASP 136 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1h3iA1 GLY 137 H -0.02 0.40 -0.41 -0.55 8.43 7.85 1h3iA1 GLY 137 HA2 -0.06 0.26 0.18 -0.51 4.01 3.88 1h3iA1 GLY 137 HA3 -0.06 0.04 0.56 -0.51 4.01 4.04 1h3iA1 GLU 138 H -0.04 -0.06 -0.10 -0.55 8.60 7.86 1h3iA1 GLU 138 HA -0.05 0.25 0.77 -0.75 4.29 4.51 1h3iA1 GLU 138 HB2 -0.03 -0.07 0.00 -0.04 2.09 1.95 1h3iA1 GLU 138 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.84 1h3iA1 GLU 138 HG2 -0.04 0.09 -0.13 -0.04 2.34 2.22 1h3iA1 GLU 138 HG3 -0.04 0.04 -0.32 -0.04 2.34 1.98 1h3iA1 MET 139 H -0.05 0.22 0.03 -0.55 8.47 8.12 1h3iA1 MET 139 HA -0.09 0.19 0.41 -0.75 4.52 4.28 1h3iA1 MET 139 HB2 -0.05 -0.05 0.10 -0.04 2.15 2.11 1h3iA1 MET 139 HB3 -0.11 0.00 -0.02 -0.04 2.03 1.86 1h3iA1 MET 139 HG2 -0.08 0.03 -0.09 -0.04 2.63 2.45 1h3iA1 MET 139 HG3 -0.11 0.04 -0.10 -0.04 2.56 2.35 1h3iA1 MET 139 HE3 -0.21 0.01 -0.16 -0.04 2.10 1.70 1h3iA1 THR 140 H -0.05 0.51 0.13 -0.55 8.28 8.32 1h3iA1 THR 140 HA 0.01 0.31 0.77 -0.75 4.39 4.72 1h3iA1 THR 140 HB -0.03 0.01 0.10 -0.04 4.32 4.36 1h3iA1 THR 140 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.19 1h3iA1 GLY 141 H 0.01 0.49 0.34 -0.55 8.43 8.72 1h3iA1 GLY 141 HA2 -0.03 0.08 0.45 -0.51 4.01 4.00 1h3iA1 GLY 141 HA3 -0.05 0.09 0.43 -0.51 4.01 3.97 1h3iA1 GLU 142 H -0.06 0.17 0.20 -0.55 8.60 8.36 1h3iA1 GLU 142 HA -0.07 0.13 0.66 -0.75 4.29 4.25 1h3iA1 GLU 142 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 1h3iA1 GLU 142 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 1h3iA1 GLU 142 HG2 -0.03 0.02 0.03 -0.04 2.34 2.31 1h3iA1 GLU 142 HG3 -0.06 0.03 0.09 -0.04 2.34 2.35 1h3iA1 LYS 143 H -0.11 -0.01 -0.06 -0.55 8.42 7.68 1h3iA1 LYS 143 HA -0.56 0.28 0.96 -0.75 4.32 4.26 1h3iA1 LYS 143 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.88 1h3iA1 LYS 143 HB3 0.12 0.03 0.20 -0.04 1.79 2.10 1h3iA1 LYS 143 HG2 0.15 0.06 -0.02 -0.04 1.46 1.60 1h3iA1 LYS 143 HG3 -0.04 -0.07 -0.36 -0.04 1.46 0.95 1h3iA1 LYS 143 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1h3iA1 LYS 143 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 1h3iA1 LYS 143 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 1h3iA1 LYS 143 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1h3iA1 ILE 144 H -0.22 0.49 -0.13 -0.55 8.25 7.84 1h3iA1 ILE 144 HA -0.28 0.27 1.02 -0.75 4.18 4.44 1h3iA1 ILE 144 HB -0.27 0.01 -0.06 -0.04 1.89 1.53 1h3iA1 ILE 144 HG12 -0.23 0.03 -0.26 -0.04 1.49 0.99 1h3iA1 ILE 144 HG13 -0.17 -0.14 -0.38 -0.04 1.21 0.49 1h3iA1 ILE 144 HG23 -0.77 0.01 -0.26 -0.04 0.93 -0.13 1h3iA1 ILE 144 HD13 -0.09 -0.00 -0.37 -0.04 0.88 0.38 1h3iA1 ALA 145 H -0.45 0.71 0.34 -0.55 8.40 8.45 1h3iA1 ALA 145 HA -0.26 0.32 0.95 -0.75 4.34 4.61 1h3iA1 ALA 145 HB3 -0.53 -0.01 -0.19 -0.04 1.41 0.65 1h3iA1 TYR 146 H 0.09 0.51 0.27 -0.55 8.29 8.61 1h3iA1 TYR 146 HA -0.15 0.24 1.04 -0.75 4.56 4.94 1h3iA1 TYR 146 HB2 0.07 0.00 0.08 -0.04 3.06 3.18 1h3iA1 TYR 146 HB3 0.02 -0.06 0.15 -0.04 2.98 3.05 1h3iA1 TYR 146 HD2 -0.18 -0.04 -0.16 -0.04 7.15 6.74 1h3iA1 TYR 146 HE2 -0.89 -0.05 -0.10 -0.04 6.85 5.77 1h3iA1 VAL 147 H -0.65 0.92 0.35 -0.55 8.24 8.32 1h3iA1 VAL 147 HA -0.09 0.15 1.00 -0.75 4.13 4.43 1h3iA1 VAL 147 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1h3iA1 VAL 147 HG13 0.16 0.08 -0.22 -0.04 0.97 0.94 1h3iA1 VAL 147 HG23 0.11 -0.00 -0.30 -0.04 0.95 0.72 1h3iA1 TYR 148 H 0.20 0.64 0.23 -0.55 8.29 8.80 1h3iA1 TYR 148 HA -0.01 0.06 0.45 -0.75 4.56 4.31 1h3iA1 TYR 148 HB2 0.12 0.02 0.14 -0.04 3.06 3.29 1h3iA1 TYR 148 HB3 -0.34 0.01 0.10 -0.04 2.98 2.70 1h3iA1 TYR 148 HD2 -0.01 0.12 -0.14 -0.04 7.15 7.07 1h3iA1 TYR 148 HE2 0.17 0.02 -0.11 -0.04 6.85 6.89 1h3iA1 PRO 149 HA 0.15 0.35 0.11 -0.51 4.44 4.54 1h3iA1 PRO 149 HB2 0.23 0.01 -0.01 -0.04 2.28 2.48 1h3iA1 PRO 149 HB3 0.22 0.20 0.13 -0.04 2.02 2.52 1h3iA1 PRO 149 HG2 0.38 0.03 0.03 -0.04 2.03 2.43 1h3iA1 PRO 149 HG3 0.43 -0.01 -0.09 -0.04 2.03 2.32 1h3iA1 PRO 149 HD2 -0.25 0.08 0.13 -0.04 3.68 3.60 1h3iA1 PRO 149 HD3 0.42 0.06 0.17 -0.04 3.65 4.26 1h3iA1 ASP 150 H 0.29 -0.02 -0.44 -0.55 8.40 7.68 1h3iA1 ASP 150 HA 0.19 0.22 0.61 -0.75 4.63 4.89 1h3iA1 ASP 150 HB2 0.17 0.07 0.13 -0.04 2.71 3.04 1h3iA1 ASP 150 HB3 0.36 0.06 0.06 -0.04 2.70 3.14 1h3iA1 GLU 151 H 0.16 0.49 -0.40 -0.55 8.60 8.32 1h3iA1 GLU 151 HA 0.15 0.06 0.17 -0.75 4.29 3.91 1h3iA1 GLU 151 HB2 0.08 0.13 -0.06 -0.04 2.09 2.20 1h3iA1 GLU 151 HB3 0.09 -0.08 0.10 -0.04 1.99 2.06 1h3iA1 GLU 151 HG2 0.10 0.07 -0.07 -0.04 2.34 2.40 1h3iA1 GLU 151 HG3 0.09 0.13 -0.30 -0.04 2.34 2.22 1h3iA1 ARG 152 H 0.19 -0.14 -0.43 -0.55 8.46 7.53 1h3iA1 ARG 152 HA 0.13 0.24 0.88 -0.75 4.34 4.84 1h3iA1 ARG 152 HB2 0.13 0.02 -0.09 -0.04 1.90 1.92 1h3iA1 ARG 152 HB3 0.12 -0.04 -0.06 -0.04 1.80 1.77 1h3iA1 ARG 152 HG2 0.08 0.16 0.02 -0.04 1.67 1.89 1h3iA1 ARG 152 HG3 0.07 0.01 -0.04 -0.04 1.67 1.67 1h3iA1 ARG 152 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.18 1h3iA1 ARG 152 HD3 0.08 -0.10 -0.01 -0.04 3.22 3.15 1h3iA1 THR 153 H 0.22 0.02 0.10 -0.55 8.28 8.06 1h3iA1 THR 153 HA 0.18 0.24 0.71 -0.75 4.39 4.77 1h3iA1 THR 153 HB 0.27 -0.14 0.13 -0.04 4.32 4.53 1h3iA1 THR 153 HG23 0.08 0.03 -0.01 -0.04 1.22 1.28 1h3iA1 ALA 154 H 0.21 0.68 0.42 -0.55 8.40 9.17 1h3iA1 ALA 154 HA 0.21 0.13 0.95 -0.75 4.34 4.88 1h3iA1 ALA 154 HB3 0.08 -0.01 -0.26 -0.04 1.41 1.18 1h3iA1 LEU 155 H 0.12 0.71 0.23 -0.55 8.37 8.89 1h3iA1 LEU 155 HA 0.21 0.27 0.59 -0.75 4.35 4.66 1h3iA1 LEU 155 HB2 0.25 -0.10 0.13 -0.04 1.64 1.87 1h3iA1 LEU 155 HB3 0.21 0.01 -0.16 -0.04 1.64 1.66 1h3iA1 LEU 155 HG 0.28 -0.05 -0.27 -0.04 1.64 1.56 1h3iA1 LEU 155 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.64 1h3iA1 LEU 155 HD23 0.17 0.07 -0.22 -0.04 0.89 0.87 1h3iA1 TYR 156 H 0.19 0.86 0.15 -0.55 8.29 8.93 1h3iA1 TYR 156 HA -0.15 0.22 0.84 -0.75 4.56 4.71 1h3iA1 TYR 156 HB2 -0.42 -0.08 -0.18 -0.04 3.06 2.34 1h3iA1 TYR 156 HB3 -0.07 0.06 0.04 -0.04 2.98 2.97 1h3iA1 TYR 156 HD2 -0.34 -0.02 -0.22 -0.04 7.15 6.52 1h3iA1 TYR 156 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 1h3iA1 GLY 157 H -0.20 0.91 0.33 -0.55 8.43 8.92 1h3iA1 GLY 157 HA2 -0.29 0.06 0.37 -0.51 4.01 3.64 1h3iA1 GLY 157 HA3 -0.05 0.38 0.94 -0.51 4.01 4.77 1h3iA1 LYS 158 H -0.06 0.44 0.34 -0.55 8.42 8.57 1h3iA1 LYS 158 HA 0.00 0.28 0.87 -0.75 4.32 4.72 1h3iA1 LYS 158 HB2 -0.05 0.03 0.17 -0.04 1.87 1.98 1h3iA1 LYS 158 HB3 -0.08 -0.11 0.22 -0.04 1.79 1.79 1h3iA1 LYS 158 HG2 -0.04 -0.03 -0.23 -0.04 1.46 1.12 1h3iA1 LYS 158 HG3 -0.03 0.05 -0.00 -0.04 1.46 1.44 1h3iA1 LYS 158 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1h3iA1 LYS 158 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.53 1h3iA1 LYS 158 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1h3iA1 LYS 158 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1h3iA1 PHE 159 H 0.15 0.52 0.42 -0.55 8.34 8.88 1h3iA1 PHE 159 HA -0.06 0.27 1.00 -0.75 4.62 5.07 1h3iA1 PHE 159 HB2 -0.10 -0.08 -0.09 -0.04 3.15 2.84 1h3iA1 PHE 159 HB3 -0.08 -0.03 -0.22 -0.04 3.06 2.69 1h3iA1 PHE 159 HD2 -0.10 0.05 -0.80 -0.04 7.28 6.39 1h3iA1 PHE 159 HE2 -0.06 0.06 -0.26 -0.04 7.38 7.07 1h3iA1 PHE 159 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.12 1h3iA1 ILE 160 H 0.00 0.70 0.20 -0.55 8.25 8.61 1h3iA1 ILE 160 HA 0.00 0.05 0.91 -0.75 4.18 4.38 1h3iA1 ILE 160 HB -0.04 0.03 0.12 -0.04 1.89 1.97 1h3iA1 ILE 160 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 1h3iA1 ILE 160 HG13 -0.03 -0.06 -0.43 -0.04 1.21 0.65 1h3iA1 ILE 160 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.76 1h3iA1 ILE 160 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 1h3iA1 ASP 161 H -0.01 0.12 -0.11 -0.55 8.40 7.86 1h3iA1 ASP 161 HA -0.02 -0.09 0.20 -0.75 4.63 3.96 1h3iA1 ASP 161 HB2 -0.03 -0.04 -0.12 -0.04 2.71 2.48 1h3iA1 ASP 161 HB3 -0.04 0.14 0.05 -0.04 2.70 2.81 1h3iA1 GLY 162 H 0.04 0.62 -0.11 -0.55 8.43 8.43 1h3iA1 GLY 162 HA2 0.06 -0.02 0.21 -0.51 4.01 3.75 1h3iA1 GLY 162 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 1h3iA1 GLU 163 H -0.00 0.49 -0.63 -0.55 8.60 7.91 1h3iA1 GLU 163 HA -0.18 0.11 0.73 -0.75 4.29 4.19 1h3iA1 GLU 163 HB2 -0.23 0.05 0.04 -0.04 2.09 1.91 1h3iA1 GLU 163 HB3 -0.12 0.03 0.12 -0.04 1.99 1.98 1h3iA1 GLU 163 HG2 -0.14 0.04 -0.17 -0.04 2.34 2.03 1h3iA1 GLU 163 HG3 -0.69 -0.01 0.07 -0.04 2.34 1.67 1h3iA1 MET 164 H -0.21 0.23 0.17 -0.55 8.47 8.11 1h3iA1 MET 164 HA -1.58 0.11 0.58 -0.75 4.52 2.88 1h3iA1 MET 164 HB2 -0.49 0.00 -0.01 -0.04 2.15 1.61 1h3iA1 MET 164 HB3 -0.22 0.10 0.10 -0.04 2.03 1.97 1h3iA1 MET 164 HG2 -0.25 0.03 -0.40 -0.04 2.63 1.97 1h3iA1 MET 164 HG3 -0.82 0.03 -0.25 -0.04 2.56 1.48 1h3iA1 MET 164 HE3 -0.08 0.02 -0.56 -0.04 2.10 1.44 1h3iA1 ILE 165 H -0.45 0.69 0.41 -0.55 8.25 8.35 1h3iA1 ILE 165 HA -0.06 0.13 0.88 -0.75 4.18 4.38 1h3iA1 ILE 165 HB -0.11 0.01 0.04 -0.04 1.89 1.78 1h3iA1 ILE 165 HG12 -0.15 0.06 -0.10 -0.04 1.49 1.27 1h3iA1 ILE 165 HG13 -0.07 -0.04 -0.18 -0.04 1.21 0.87 1h3iA1 ILE 165 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.81 1h3iA1 ILE 165 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1h3iA1 GLU 166 H -0.23 0.36 0.14 -0.55 8.60 8.32 1h3iA1 GLU 166 HA -0.05 0.24 0.76 -0.75 4.29 4.49 1h3iA1 GLU 166 HB2 -0.07 0.02 -0.20 -0.04 2.09 1.80 1h3iA1 GLU 166 HB3 -0.06 -0.17 0.27 -0.04 1.99 1.99 1h3iA1 GLU 166 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.19 1h3iA1 GLU 166 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1h3iA1 GLY 167 H 0.01 0.74 0.15 -0.55 8.43 8.78 1h3iA1 GLY 167 HA2 0.07 0.21 0.49 -0.51 4.01 4.27 1h3iA1 GLY 167 HA3 0.09 -0.04 0.06 -0.51 4.01 3.61 1h3iA1 LYS 168 H 0.11 0.84 0.25 -0.55 8.42 9.06 1h3iA1 LYS 168 HA 0.10 0.23 0.94 -0.75 4.32 4.84 1h3iA1 LYS 168 HB2 0.14 0.02 0.15 -0.04 1.87 2.13 1h3iA1 LYS 168 HB3 0.09 0.07 0.06 -0.04 1.79 1.97 1h3iA1 LYS 168 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.35 1h3iA1 LYS 168 HG3 0.04 0.00 -0.01 -0.04 1.46 1.45 1h3iA1 LYS 168 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 1h3iA1 LYS 168 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 1h3iA1 LYS 168 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1h3iA1 LYS 168 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1h3iA1 LEU 169 H 0.19 0.50 0.29 -0.55 8.37 8.80 1h3iA1 LEU 169 HA 0.25 0.13 0.55 -0.75 4.35 4.52 1h3iA1 LEU 169 HB2 0.36 0.01 0.16 -0.04 1.64 2.13 1h3iA1 LEU 169 HB3 0.16 -0.01 0.16 -0.04 1.64 1.92 1h3iA1 LEU 169 HG 0.14 -0.01 -0.09 -0.04 1.64 1.64 1h3iA1 LEU 169 HD13 0.18 0.01 0.11 -0.04 0.93 1.18 1h3iA1 LEU 169 HD23 0.15 0.00 0.01 -0.04 0.89 1.01 1h3iA1 ALA 170 H 0.17 0.53 0.48 -0.55 8.40 9.04 1h3iA1 ALA 170 HA 0.11 0.07 0.83 -0.75 4.34 4.59 1h3iA1 ALA 170 HB3 0.08 -0.02 -0.24 -0.04 1.41 1.19 1h3iA1 THR 171 H 0.13 0.54 0.30 -0.55 8.28 8.70 1h3iA1 THR 171 HA 0.16 0.28 1.02 -0.75 4.39 5.10 1h3iA1 THR 171 HB 0.08 -0.02 0.08 -0.04 4.32 4.42 1h3iA1 THR 171 HG23 0.08 0.02 -0.17 -0.04 1.22 1.11 1h3iA1 LEU 172 H 0.19 0.82 0.24 -0.55 8.37 9.08 1h3iA1 LEU 172 HA -0.10 0.01 0.59 -0.75 4.35 4.10 1h3iA1 LEU 172 HB2 0.28 -0.05 -0.09 -0.04 1.64 1.75 1h3iA1 LEU 172 HB3 0.12 0.11 0.16 -0.04 1.64 1.99 1h3iA1 LEU 172 HG -0.00 -0.03 -0.21 -0.04 1.64 1.36 1h3iA1 LEU 172 HD13 -0.59 0.01 -0.06 -0.04 0.93 0.25 1h3iA1 LEU 172 HD23 0.23 0.05 -0.14 -0.04 0.89 0.99 1h3iA1 MET 173 H -0.10 0.72 0.49 -0.55 8.47 9.03 1h3iA1 MET 173 HA 0.01 0.14 0.68 -0.75 4.52 4.59 1h3iA1 MET 173 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.09 1h3iA1 MET 173 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.97 1h3iA1 MET 173 HG2 0.02 0.16 0.03 -0.04 2.63 2.80 1h3iA1 MET 173 HG3 0.01 -0.04 -0.10 -0.04 2.56 2.38 1h3iA1 MET 173 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1h3iA1 SER 174 H -0.07 0.30 0.24 -0.55 8.46 8.37 1h3iA1 SER 174 HA 0.01 0.09 0.37 -0.75 4.49 4.20 1h3iA1 SER 174 HB2 0.01 -0.12 0.15 -0.04 3.95 3.95 1h3iA1 SER 174 HB3 -0.02 0.23 -0.21 -0.04 3.93 3.89 1h3iA1 THR 175 H 0.04 -0.02 0.19 -0.55 8.28 7.94 1h3iA1 THR 175 HA 0.03 0.32 0.79 -0.75 4.39 4.78 1h3iA1 THR 175 HB 0.03 -0.04 0.03 -0.04 4.32 4.29 1h3iA1 THR 175 HG23 0.14 -0.05 -0.26 -0.04 1.22 1.01 1h3iA1 GLU 176 H 0.04 -0.00 0.15 -0.55 8.60 8.24 1h3iA1 GLU 176 HA 0.02 0.04 0.31 -0.75 4.29 3.91 1h3iA1 GLU 176 HB2 0.09 0.19 0.03 -0.04 2.09 2.36 1h3iA1 GLU 176 HB3 0.04 0.01 0.16 -0.04 1.99 2.15 1h3iA1 GLU 176 HG2 0.07 -0.13 -0.22 -0.04 2.34 2.01 1h3iA1 GLU 176 HG3 0.06 0.06 -0.14 -0.04 2.34 2.28 1h3iA1 GLU 177 H 0.03 -0.18 -0.95 -0.55 8.60 6.94 1h3iA1 GLU 177 HA -0.01 -0.00 0.11 -0.75 4.29 3.63 1h3iA1 GLU 177 HB2 -0.00 0.14 -0.41 -0.04 2.09 1.77 1h3iA1 GLU 177 HB3 -0.02 0.03 0.19 -0.04 1.99 2.15 1h3iA1 GLU 177 HG2 -0.03 -0.08 -0.09 -0.04 2.34 2.10 1h3iA1 GLU 177 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.18 1h3iA1 GLY 178 H 0.07 0.23 -0.27 -0.55 8.43 7.91 1h3iA1 GLY 178 HA2 0.07 0.07 0.42 -0.51 4.01 4.06 1h3iA1 GLY 178 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 1h3iA1 ARG 179 H 0.02 0.31 0.12 -0.55 8.46 8.36 1h3iA1 ARG 179 HA -0.03 0.21 0.94 -0.75 4.34 4.71 1h3iA1 ARG 179 HB2 -0.15 0.00 0.07 -0.04 1.90 1.78 1h3iA1 ARG 179 HB3 -0.19 0.07 0.02 -0.04 1.80 1.66 1h3iA1 ARG 179 HG2 -0.06 0.03 -0.16 -0.04 1.67 1.44 1h3iA1 ARG 179 HG3 -0.02 -0.09 -0.15 -0.04 1.67 1.38 1h3iA1 ARG 179 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1h3iA1 ARG 179 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.13 1h3iA1 PRO 180 HA -0.17 0.18 0.75 -0.51 4.44 4.68 1h3iA1 PRO 180 HB2 -0.96 -0.01 -0.16 -0.04 2.28 1.11 1h3iA1 PRO 180 HB3 -0.29 0.02 0.00 -0.04 2.02 1.72 1h3iA1 PRO 180 HG2 -0.28 0.02 -0.05 -0.04 2.03 1.68 1h3iA1 PRO 180 HG3 -0.52 0.05 -0.03 -0.04 2.03 1.49 1h3iA1 PRO 180 HD2 -0.23 0.05 0.19 -0.04 3.68 3.64 1h3iA1 PRO 180 HD3 -0.03 0.26 0.17 -0.04 3.65 4.01 1h3iA1 HIS 181 H -0.33 0.56 0.36 -0.55 8.41 8.46 1h3iA1 HIS 181 HA -0.23 0.14 0.84 -0.75 4.63 4.63 1h3iA1 HIS 181 HB2 -0.14 -0.09 0.09 -0.04 3.26 3.08 1h3iA1 HIS 181 HB3 -0.11 0.02 -0.01 -0.04 3.20 3.06 1h3iA1 HIS 181 HD2 -0.07 -0.09 -0.40 -0.04 6.97 6.37 1h3iA1 HIS 181 HE1 -0.03 -0.04 -0.07 -0.04 7.75 7.57 1h3iA1 PHE 182 H -0.10 0.20 0.10 -0.55 8.34 8.00 1h3iA1 PHE 182 HA -0.08 0.29 1.05 -0.75 4.62 5.13 1h3iA1 PHE 182 HB2 -0.78 -0.00 -0.05 -0.04 3.15 2.28 1h3iA1 PHE 182 HB3 -0.32 0.01 -0.15 -0.04 3.06 2.56 1h3iA1 PHE 182 HD2 -0.19 0.04 -0.32 -0.04 7.28 6.78 1h3iA1 PHE 182 HE2 -0.08 0.04 -0.22 -0.04 7.38 7.08 1h3iA1 PHE 182 HZ -0.21 0.02 -0.20 -0.04 7.32 6.89 1h3iA1 GLU 183 H 0.10 0.52 0.29 -0.55 8.60 8.97 1h3iA1 GLU 183 HA 0.01 0.13 0.87 -0.75 4.29 4.54 1h3iA1 GLU 183 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.02 1h3iA1 GLU 183 HB3 0.04 -0.01 0.13 -0.04 1.99 2.10 1h3iA1 GLU 183 HG2 0.03 0.26 -0.21 -0.04 2.34 2.38 1h3iA1 GLU 183 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 1h3iA1 LEU 184 H 0.04 0.11 0.10 -0.55 8.37 8.07 1h3iA1 LEU 184 HA 0.08 0.10 0.60 -0.75 4.35 4.38 1h3iA1 LEU 184 HB2 0.06 -0.08 0.12 -0.04 1.64 1.70 1h3iA1 LEU 184 HB3 0.07 0.18 0.05 -0.04 1.64 1.90 1h3iA1 LEU 184 HG 0.10 -0.07 0.03 -0.04 1.64 1.66 1h3iA1 LEU 184 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 1h3iA1 LEU 184 HD23 0.18 0.00 -0.08 -0.04 0.89 0.95 1h3iA1 MET 185 H 0.09 0.56 0.27 -0.55 8.47 8.85 1h3iA1 MET 185 HA 0.06 0.07 0.52 -0.75 4.52 4.42 1h3iA1 MET 185 HB2 0.10 -0.06 -0.19 -0.04 2.15 1.95 1h3iA1 MET 185 HB3 0.08 0.01 -0.11 -0.04 2.03 1.97 1h3iA1 MET 185 HG2 0.08 -0.06 -0.04 -0.04 2.63 2.57 1h3iA1 MET 185 HG3 0.06 0.07 0.05 -0.04 2.56 2.70 1h3iA1 MET 185 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 1h3iA1 PRO 186 HA 0.03 0.03 0.49 -0.51 4.44 4.48 1h3iA1 PRO 186 HB2 0.02 0.00 0.01 -0.04 2.28 2.28 1h3iA1 PRO 186 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 1h3iA1 PRO 186 HG2 0.04 0.01 0.15 -0.04 2.03 2.18 1h3iA1 PRO 186 HG3 0.03 0.04 0.10 -0.04 2.03 2.15 1h3iA1 PRO 186 HD2 0.05 0.06 0.23 -0.04 3.68 3.97 1h3iA1 PRO 186 HD3 0.03 0.15 0.17 -0.04 3.65 3.97 1h3iA1 GLY 187 H 0.03 0.17 0.23 -0.55 8.43 8.31 1h3iA1 GLY 187 HA2 0.02 -0.00 0.28 -0.51 4.01 3.80 1h3iA1 GLY 187 HA3 0.03 0.18 1.03 -0.51 4.01 4.73 1h3iA1 ASN 188 H 0.00 0.14 0.17 -0.55 8.53 8.29 1h3iA1 ASN 188 HA -0.01 0.23 0.81 -0.75 4.76 5.04 1h3iA1 ASN 188 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.76 1h3iA1 ASN 188 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1h3iA1 ASN 188 HD21 -0.03 -0.00 0.06 -0.04 7.03 7.01 1h3iA1 ASN 188 HD22 -0.04 -0.00 0.04 -0.04 7.74 7.70 1h3iA1 SER 189 H -0.00 0.09 -0.03 -0.55 8.46 7.97 1h3iA1 SER 189 HA -0.17 0.07 0.51 -0.75 4.49 4.15 1h3iA1 SER 189 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1h3iA1 SER 189 HB3 -0.00 0.08 0.10 -0.04 3.93 4.06 1h3iA1 VAL 190 H -0.32 0.25 0.36 -0.55 8.24 7.98 1h3iA1 VAL 190 HA -0.14 0.26 0.95 -0.75 4.13 4.44 1h3iA1 VAL 190 HB -0.13 -0.02 0.02 -0.04 2.12 1.96 1h3iA1 VAL 190 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1h3iA1 VAL 190 HG23 -0.06 0.07 -0.19 -0.04 0.95 0.74 1h3iA1 TYR 191 H 0.06 0.47 0.29 -0.55 8.29 8.56 1h3iA1 TYR 191 HA 0.07 0.15 0.80 -0.75 4.56 4.83 1h3iA1 TYR 191 HB2 -0.01 -0.05 -0.08 -0.04 3.06 2.89 1h3iA1 TYR 191 HB3 -0.06 -0.02 0.01 -0.04 2.98 2.87 1h3iA1 TYR 191 HD2 0.04 0.09 -0.10 -0.04 7.15 7.14 1h3iA1 TYR 191 HE2 0.08 0.09 -0.10 -0.04 6.85 6.88 1h3iA1 HIS 192 H 0.02 0.27 0.14 -0.55 8.41 8.30 1h3iA1 HIS 192 HA -0.07 0.06 0.43 -0.75 4.63 4.30 1h3iA1 HIS 192 HB2 -0.04 0.10 0.12 -0.04 3.26 3.41 1h3iA1 HIS 192 HB3 -0.05 0.10 -0.17 -0.04 3.20 3.03 1h3iA1 HIS 192 HD2 -0.03 -0.10 -0.09 -0.04 6.97 6.71 1h3iA1 HIS 192 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.56 1h3iA1 PHE 193 H 0.09 0.71 0.29 -0.55 8.34 8.87 1h3iA1 PHE 193 HA -0.19 0.10 0.73 -0.75 4.62 4.51 1h3iA1 PHE 193 HB2 -0.13 -0.09 0.29 -0.04 3.15 3.18 1h3iA1 PHE 193 HB3 -0.08 -0.01 0.23 -0.04 3.06 3.17 1h3iA1 PHE 193 HD2 -0.07 0.07 -0.07 -0.04 7.28 7.16 1h3iA1 PHE 193 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.21 1h3iA1 PHE 193 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 1h3iA1 ASP 194 H -0.57 0.76 0.30 -0.55 8.40 8.34 1h3iA1 ASP 194 HA -0.37 0.09 0.77 -0.75 4.63 4.36 1h3iA1 ASP 194 HB2 -0.90 0.06 -0.18 -0.04 2.71 1.65 1h3iA1 ASP 194 HB3 -0.38 -0.00 0.16 -0.04 2.70 2.43 1h3iA1 LYS 195 H -0.97 0.05 -0.01 -0.55 8.42 6.93 1h3iA1 LYS 195 HA -0.24 0.16 0.47 -0.75 4.32 3.95 1h3iA1 LYS 195 HB2 -0.54 -0.06 0.03 -0.04 1.87 1.25 1h3iA1 LYS 195 HB3 -0.28 -0.08 0.07 -0.04 1.79 1.46 1h3iA1 LYS 195 HG2 -0.06 0.26 -0.04 -0.04 1.46 1.58 1h3iA1 LYS 195 HG3 -0.04 0.11 0.14 -0.04 1.46 1.64 1h3iA1 LYS 195 HD2 0.19 -0.07 0.04 -0.04 1.69 1.81 1h3iA1 LYS 195 HD3 0.08 -0.06 0.01 -0.04 1.68 1.66 1h3iA1 LYS 195 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1h3iA1 LYS 195 HE3 0.05 0.05 0.07 -0.04 2.99 3.12 1h3iA1 SER 196 H -0.08 0.14 0.26 -0.55 8.46 8.24 1h3iA1 SER 196 HA -0.09 0.06 0.48 -0.75 4.49 4.18 1h3iA1 SER 196 HB2 -0.11 0.02 0.20 -0.04 3.95 4.02 1h3iA1 SER 196 HB3 -0.10 0.04 0.22 -0.04 3.93 4.04 1h3iA1 THR 197 H -0.06 0.34 0.28 -0.55 8.28 8.29 1h3iA1 THR 197 HA -0.03 0.23 0.83 -0.75 4.39 4.67 1h3iA1 THR 197 HB -0.02 -0.11 0.28 -0.04 4.32 4.44 1h3iA1 THR 197 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.19 1h3iA1 SER 198 H -0.01 0.14 0.22 -0.55 8.46 8.26 1h3iA1 SER 198 HA -0.02 0.23 0.55 -0.75 4.49 4.49 1h3iA1 SER 198 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1h3iA1 SER 198 HB3 -0.01 0.08 0.22 -0.04 3.93 4.18 1h3iA1 SER 199 H -0.01 -0.11 -0.14 -0.55 8.46 7.66 1h3iA1 SER 199 HA 0.02 0.29 0.99 -0.75 4.49 5.03 1h3iA1 SER 199 HB2 0.02 0.03 0.02 -0.04 3.95 3.99 1h3iA1 SER 199 HB3 0.01 0.03 -0.07 -0.04 3.93 3.85 1h3iA1 CYS 200 H -0.02 -0.09 0.00 -0.55 8.50 7.86 1h3iA1 CYS 200 HA 0.00 0.20 0.85 -0.75 4.58 4.87 1h3iA1 CYS 200 HB2 -0.00 0.03 0.03 -0.04 2.97 2.99 1h3iA1 CYS 200 HB3 -0.03 -0.05 0.15 -0.04 2.97 3.00 1h3iA1 ILE 201 H -0.31 0.22 0.15 -0.55 8.25 7.76 1h3iA1 ILE 201 HA -0.25 0.15 0.48 -0.75 4.18 3.81 1h3iA1 ILE 201 HB -0.79 0.02 0.06 -0.04 1.89 1.14 1h3iA1 ILE 201 HG12 -0.68 -0.02 -0.10 -0.04 1.49 0.64 1h3iA1 ILE 201 HG13 -0.46 -0.05 -0.07 -0.04 1.21 0.59 1h3iA1 ILE 201 HG23 -0.95 0.00 -0.02 -0.04 0.93 -0.08 1h3iA1 ILE 201 HD13 -1.16 0.03 0.00 -0.04 0.88 -0.28 1h3iA1 SER 202 H -0.13 0.15 -0.08 -0.55 8.46 7.85 1h3iA1 SER 202 HA -0.02 0.22 0.41 -0.75 4.49 4.34 1h3iA1 SER 202 HB2 0.14 0.31 -0.08 -0.04 3.95 4.28 1h3iA1 SER 202 HB3 0.10 -0.08 -0.29 -0.04 3.93 3.63 1h3iA1 THR 203 H 0.01 0.29 0.09 -0.55 8.28 8.12 1h3iA1 THR 203 HA 0.03 0.11 0.60 -0.75 4.39 4.38 1h3iA1 THR 203 HB 0.11 0.04 0.05 -0.04 4.32 4.49 1h3iA1 THR 203 HG23 0.07 0.01 0.05 -0.04 1.22 1.30 1h3iA1 ASN 204 H 0.07 0.06 -0.38 -0.55 8.53 7.73 1h3iA1 ASN 204 HA 0.06 0.20 0.79 -0.75 4.76 5.06 1h3iA1 ASN 204 HB2 0.09 0.02 0.11 -0.04 2.88 3.06 1h3iA1 ASN 204 HB3 0.07 -0.01 0.16 -0.04 2.79 2.97 1h3iA1 ASN 204 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1h3iA1 ASN 204 HD22 0.04 -0.03 0.03 -0.04 7.74 7.73 1h3iA1 ALA 205 H 0.08 0.27 -0.14 -0.55 8.40 8.06 1h3iA1 ALA 205 HA 0.15 0.01 0.26 -0.75 4.34 4.01 1h3iA1 ALA 205 HB3 0.17 0.05 0.12 -0.04 1.41 1.72 1h3iA1 LEU 206 H 0.05 0.07 -0.37 -0.55 8.37 7.57 1h3iA1 LEU 206 HA -0.01 0.13 0.72 -0.75 4.35 4.43 1h3iA1 LEU 206 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.57 1h3iA1 LEU 206 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 1h3iA1 LEU 206 HG 0.06 -0.05 -0.16 -0.04 1.64 1.44 1h3iA1 LEU 206 HD13 0.04 0.04 -0.03 -0.04 0.93 0.93 1h3iA1 LEU 206 HD23 0.05 0.03 -0.50 -0.04 0.89 0.42 1h3iA1 LEU 207 H 0.04 0.48 -0.32 -0.55 8.37 8.03 1h3iA1 LEU 207 HA 0.06 0.13 0.70 -0.75 4.35 4.49 1h3iA1 LEU 207 HB2 0.05 -0.12 0.08 -0.04 1.64 1.61 1h3iA1 LEU 207 HB3 0.11 0.01 0.19 -0.04 1.64 1.91 1h3iA1 LEU 207 HG -0.00 -0.05 0.04 -0.04 1.64 1.58 1h3iA1 LEU 207 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 1h3iA1 LEU 207 HD23 0.07 0.04 -0.01 -0.04 0.89 0.94 1h3iA1 PRO 208 HA 0.07 0.16 0.44 -0.51 4.44 4.61 1h3iA1 PRO 208 HB2 0.08 -0.03 -0.13 -0.04 2.28 2.17 1h3iA1 PRO 208 HB3 0.04 0.10 0.03 -0.04 2.02 2.16 1h3iA1 PRO 208 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 1h3iA1 PRO 208 HG3 0.03 0.10 -0.04 -0.04 2.03 2.07 1h3iA1 PRO 208 HD2 0.10 0.02 0.16 -0.04 3.68 3.91 1h3iA1 PRO 208 HD3 0.05 0.33 0.36 -0.04 3.65 4.35 1h3iA1 ASP 209 H 0.18 0.47 0.31 -0.55 8.40 8.81 1h3iA1 ASP 209 HA 0.10 0.11 0.65 -0.75 4.63 4.74 1h3iA1 ASP 209 HB2 0.44 0.14 0.24 -0.04 2.71 3.48 1h3iA1 ASP 209 HB3 0.35 -0.06 0.26 -0.04 2.70 3.21 1h3iA1 PRO 210 HA 0.07 0.15 0.35 -0.51 4.44 4.50 1h3iA1 PRO 210 HB2 0.04 0.02 -0.05 -0.04 2.28 2.25 1h3iA1 PRO 210 HB3 0.15 0.08 0.08 -0.04 2.02 2.29 1h3iA1 PRO 210 HG2 -0.07 -0.01 0.04 -0.04 2.03 1.94 1h3iA1 PRO 210 HG3 -0.04 0.11 0.05 -0.04 2.03 2.11 1h3iA1 PRO 210 HD2 -0.06 -0.04 0.20 -0.04 3.68 3.73 1h3iA1 PRO 210 HD3 -0.27 0.32 0.29 -0.04 3.65 3.94 1h3iA1 TYR 211 H -0.09 0.09 -0.09 -0.55 8.29 7.65 1h3iA1 TYR 211 HA -0.22 0.12 0.49 -0.75 4.56 4.20 1h3iA1 TYR 211 HB2 -1.52 -0.01 0.06 -0.04 3.06 1.55 1h3iA1 TYR 211 HB3 -0.43 -0.07 0.05 -0.04 2.98 2.49 1h3iA1 TYR 211 HD2 -0.13 -0.06 -0.15 -0.04 7.15 6.77 1h3iA1 TYR 211 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.57 1h3iA1 GLU 212 H 0.21 -0.01 -0.22 -0.55 8.60 8.03 1h3iA1 GLU 212 HA -0.15 0.24 0.42 -0.75 4.29 4.05 1h3iA1 GLU 212 HB2 0.11 -0.14 0.12 -0.04 2.09 2.14 1h3iA1 GLU 212 HB3 0.11 0.16 0.12 -0.04 1.99 2.34 1h3iA1 GLU 212 HG2 -0.02 0.13 -0.10 -0.04 2.34 2.30 1h3iA1 GLU 212 HG3 -0.11 0.14 0.23 -0.04 2.34 2.56 1h3iA1 SER 213 H 0.02 0.38 -0.25 -0.55 8.46 8.06 1h3iA1 SER 213 HA 0.01 0.13 0.42 -0.75 4.49 4.29 1h3iA1 SER 213 HB2 0.04 -0.00 0.05 -0.04 3.95 4.00 1h3iA1 SER 213 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1h3iA1 GLU 214 H -0.09 0.31 -0.31 -0.55 8.60 7.96 1h3iA1 GLU 214 HA -0.04 0.08 0.64 -0.75 4.29 4.23 1h3iA1 GLU 214 HB2 -0.16 0.09 0.09 -0.04 2.09 2.07 1h3iA1 GLU 214 HB3 -0.07 -0.06 0.12 -0.04 1.99 1.94 1h3iA1 GLU 214 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1h3iA1 GLU 214 HG3 -0.03 0.11 0.07 -0.04 2.34 2.44 1h3iA1 ARG 215 H -0.12 0.42 -0.36 -0.55 8.46 7.86 1h3iA1 ARG 215 HA -0.08 0.14 1.14 -0.75 4.34 4.79 1h3iA1 ARG 215 HB2 -0.26 0.13 0.19 -0.04 1.90 1.91 1h3iA1 ARG 215 HB3 -0.14 -0.09 0.08 -0.04 1.80 1.61 1h3iA1 ARG 215 HG2 -0.16 -0.06 0.00 -0.04 1.67 1.42 1h3iA1 ARG 215 HG3 -0.26 -0.02 -0.26 -0.04 1.67 1.09 1h3iA1 ARG 215 HD2 -0.79 0.01 -0.03 -0.04 3.22 2.37 1h3iA1 ARG 215 HD3 -0.26 0.06 0.02 -0.04 3.22 2.99 1h3iA1 VAL 216 H -0.03 0.57 0.27 -0.55 8.24 8.50 1h3iA1 VAL 216 HA 0.00 0.23 1.19 -0.75 4.13 4.80 1h3iA1 VAL 216 HB -0.10 -0.02 -0.02 -0.04 2.12 1.94 1h3iA1 VAL 216 HG13 -0.10 -0.03 -0.33 -0.04 0.97 0.46 1h3iA1 VAL 216 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.74 1h3iA1 TYR 217 H -0.20 0.61 0.34 -0.55 8.29 8.49 1h3iA1 TYR 217 HA -0.01 0.12 0.66 -0.75 4.56 4.59 1h3iA1 TYR 217 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 1h3iA1 TYR 217 HB3 -0.01 0.09 -0.12 -0.04 2.98 2.90 1h3iA1 TYR 217 HD2 -0.02 0.06 -0.39 -0.04 7.15 6.77 1h3iA1 TYR 217 HE2 -0.16 0.04 -0.22 -0.04 6.85 6.47 1h3iA1 VAL 218 H 0.14 0.17 0.17 -0.55 8.24 8.17 1h3iA1 VAL 218 HA 0.03 0.33 1.07 -0.75 4.13 4.80 1h3iA1 VAL 218 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 1h3iA1 VAL 218 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1h3iA1 VAL 218 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.80 1h3iA1 ALA 219 H 0.18 0.62 0.34 -0.55 8.40 9.00 1h3iA1 ALA 219 HA 0.07 0.08 0.51 -0.75 4.34 4.25 1h3iA1 ALA 219 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.25 1h3iA1 GLU 220 H 0.02 0.11 0.12 -0.55 8.60 8.30 1h3iA1 GLU 220 HA 0.08 0.10 0.55 -0.75 4.29 4.27 1h3iA1 GLU 220 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 1h3iA1 GLU 220 HB3 0.04 0.10 -0.06 -0.04 1.99 2.03 1h3iA1 GLU 220 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 1h3iA1 GLU 220 HG3 0.04 0.09 -0.01 -0.04 2.34 2.42 1h3iA1 SER 221 H 0.10 0.68 0.29 -0.55 8.46 8.99 1h3iA1 SER 221 HA 0.36 0.01 0.45 -0.75 4.49 4.55 1h3iA1 SER 221 HB2 0.05 -0.04 -0.22 -0.04 3.95 3.70 1h3iA1 SER 221 HB3 0.01 -0.08 -0.13 -0.04 3.93 3.69 1h3iA1 LEU 222 H 0.20 0.05 0.14 -0.55 8.37 8.21 1h3iA1 LEU 222 HA 0.06 0.22 0.82 -0.75 4.35 4.70 1h3iA1 LEU 222 HB2 0.10 -0.06 0.14 -0.04 1.64 1.78 1h3iA1 LEU 222 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 1h3iA1 LEU 222 HG 0.11 0.05 0.01 -0.04 1.64 1.77 1h3iA1 LEU 222 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 1h3iA1 LEU 222 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1h3iA1 ILE 223 H 0.06 0.04 0.06 -0.55 8.25 7.86 1h3iA1 ILE 223 HA 0.03 0.15 0.59 -0.75 4.18 4.19 1h3iA1 ILE 223 HB -0.00 -0.01 0.17 -0.04 1.89 2.01 1h3iA1 ILE 223 HG12 0.04 -0.07 0.03 -0.04 1.49 1.46 1h3iA1 ILE 223 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1h3iA1 ILE 223 HG23 0.01 0.01 0.12 -0.04 0.93 1.02 1h3iA1 ILE 223 HD13 0.03 0.02 -0.03 -0.04 0.88 0.85 1h3iA1 SER 224 H 0.04 0.64 -0.46 -0.55 8.46 8.13 1h3iA1 SER 224 HA 0.04 0.03 0.29 -0.75 4.49 4.09 1h3iA1 SER 224 HB2 0.02 0.20 0.30 -0.04 3.95 4.43 1h3iA1 SER 224 HB3 0.00 -0.08 -0.48 -0.04 3.93 3.33 1h3iA1 SER 225 H 0.04 0.18 0.04 -0.55 8.46 8.18 1h3iA1 SER 225 HA 0.04 0.25 0.90 -0.75 4.49 4.92 1h3iA1 SER 225 HB2 0.04 -0.00 0.13 -0.04 3.95 4.08 1h3iA1 SER 225 HB3 0.04 0.01 0.21 -0.04 3.93 4.15 1h3iA1 ALA 226 H 0.04 0.17 -0.20 -0.55 8.40 7.86 1h3iA1 ALA 226 HA 0.05 0.20 0.83 -0.75 4.34 4.67 1h3iA1 ALA 226 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1h3iA1 GLY 227 H 0.04 0.05 -0.23 -0.55 8.43 7.75 1h3iA1 GLY 227 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 1h3iA1 GLY 227 HA3 0.03 0.12 0.70 -0.51 4.01 4.35 1h3iA1 GLU 228 H 0.03 0.18 0.18 -0.55 8.60 8.44 1h3iA1 GLU 228 HA 0.06 0.05 0.58 -0.75 4.29 4.23 1h3iA1 GLU 228 HB2 0.00 0.05 0.08 -0.04 2.09 2.19 1h3iA1 GLU 228 HB3 0.01 0.06 0.03 -0.04 1.99 2.06 1h3iA1 GLU 228 HG2 0.04 -0.02 -0.08 -0.04 2.34 2.24 1h3iA1 GLU 228 HG3 0.03 -0.08 0.02 -0.04 2.34 2.26 1h3iA1 GLY 229 H 0.12 0.79 0.43 -0.55 8.43 9.23 1h3iA1 GLY 229 HA2 -0.10 0.30 0.78 -0.51 4.01 4.47 1h3iA1 GLY 229 HA3 -0.09 -0.08 0.26 -0.51 4.01 3.59 1h3iA1 LEU 230 H -0.31 0.18 0.17 -0.55 8.37 7.87 1h3iA1 LEU 230 HA -0.14 0.22 0.90 -0.75 4.35 4.59 1h3iA1 LEU 230 HB2 -0.19 -0.00 -0.36 -0.04 1.64 1.05 1h3iA1 LEU 230 HB3 -0.24 -0.00 0.08 -0.04 1.64 1.44 1h3iA1 LEU 230 HG -0.18 0.05 -0.25 -0.04 1.64 1.22 1h3iA1 LEU 230 HD13 -0.13 0.04 -0.20 -0.04 0.93 0.60 1h3iA1 LEU 230 HD23 -0.14 -0.02 -0.20 -0.04 0.89 0.48 1h3iA1 PHE 231 H -0.23 0.77 0.33 -0.55 8.34 8.65 1h3iA1 PHE 231 HA -0.26 0.20 1.03 -0.75 4.62 4.85 1h3iA1 PHE 231 HB2 -1.63 0.01 -0.08 -0.04 3.15 1.42 1h3iA1 PHE 231 HB3 -0.46 0.05 -0.22 -0.04 3.06 2.39 1h3iA1 PHE 231 HD2 -0.22 0.14 -0.44 -0.04 7.28 6.72 1h3iA1 PHE 231 HE2 -0.06 0.02 -0.26 -0.04 7.38 7.05 1h3iA1 PHE 231 HZ -0.04 -0.12 -0.07 -0.04 7.32 7.05 1h3iA1 SER 232 H -0.05 0.60 0.20 -0.55 8.46 8.67 1h3iA1 SER 232 HA -0.04 0.21 0.75 -0.75 4.49 4.66 1h3iA1 SER 232 HB2 -0.00 0.14 0.07 -0.04 3.95 4.12 1h3iA1 SER 232 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.88 1h3iA1 LYS 233 H 0.05 1.12 0.36 -0.55 8.42 9.40 1h3iA1 LYS 233 HA 0.24 0.03 0.63 -0.75 4.32 4.47 1h3iA1 LYS 233 HB2 0.05 0.08 -0.22 -0.04 1.87 1.74 1h3iA1 LYS 233 HB3 0.04 -0.03 -0.07 -0.04 1.79 1.69 1h3iA1 LYS 233 HG2 0.12 -0.08 -0.13 -0.04 1.46 1.34 1h3iA1 LYS 233 HG3 0.33 -0.05 -0.45 -0.04 1.46 1.25 1h3iA1 LYS 233 HD2 0.03 0.11 -0.33 -0.04 1.69 1.46 1h3iA1 LYS 233 HD3 0.00 -0.08 -0.09 -0.04 1.68 1.48 1h3iA1 LYS 233 HE2 -0.06 -0.12 -0.07 -0.04 2.99 2.70 1h3iA1 LYS 233 HE3 0.11 0.01 -0.17 -0.04 2.99 2.89 1h3iA1 VAL 234 H 0.02 0.19 0.07 -0.55 8.24 7.98 1h3iA1 VAL 234 HA 0.02 0.15 0.97 -0.75 4.13 4.51 1h3iA1 VAL 234 HB -0.02 0.03 -0.05 -0.04 2.12 2.04 1h3iA1 VAL 234 HG13 -0.00 0.01 0.12 -0.04 0.97 1.06 1h3iA1 VAL 234 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 1h3iA1 ALA 235 H 0.01 0.10 0.17 -0.55 8.40 8.13 1h3iA1 ALA 235 HA 0.01 0.30 0.76 -0.75 4.34 4.65 1h3iA1 ALA 235 HB3 0.01 -0.03 0.13 -0.04 1.41 1.47 1h3iA1 VAL 236 H 0.00 0.73 0.41 -0.55 8.24 8.83 1h3iA1 VAL 236 HA 0.01 0.08 0.75 -0.75 4.13 4.21 1h3iA1 VAL 236 HB -0.01 0.02 -0.34 -0.04 2.12 1.75 1h3iA1 VAL 236 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.90 1h3iA1 VAL 236 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1h3iA1 GLY 237 H 0.02 0.12 0.11 -0.55 8.43 8.13 1h3iA1 GLY 237 HA2 0.01 0.01 0.68 -0.51 4.01 4.20 1h3iA1 GLY 237 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1h3iA1 PRO 238 HA 0.01 0.13 -0.12 -0.51 4.44 3.95 1h3iA1 PRO 238 HB2 0.02 0.04 -0.17 -0.04 2.28 2.13 1h3iA1 PRO 238 HB3 0.01 0.26 -0.20 -0.04 2.02 2.05 1h3iA1 PRO 238 HG2 0.01 0.06 0.03 -0.04 2.03 2.09 1h3iA1 PRO 238 HG3 0.01 -0.12 0.03 -0.04 2.03 1.91 1h3iA1 PRO 238 HD2 0.02 0.13 0.09 -0.04 3.68 3.88 1h3iA1 PRO 238 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 1h3iA1 ASN 239 H 0.03 0.49 -0.03 -0.55 8.53 8.48 1h3iA1 ASN 239 HA 0.05 0.07 0.28 -0.75 4.76 4.41 1h3iA1 ASN 239 HB2 0.04 -0.08 -0.41 -0.04 2.88 2.39 1h3iA1 ASN 239 HB3 0.05 0.10 0.06 -0.04 2.79 2.96 1h3iA1 ASN 239 HD21 0.06 -0.02 -0.00 -0.04 7.03 7.02 1h3iA1 ASN 239 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.68 1h3iA1 THR 240 H 0.04 0.09 -0.23 -0.55 8.28 7.63 1h3iA1 THR 240 HA 0.10 0.19 0.90 -0.75 4.39 4.83 1h3iA1 THR 240 HB 0.03 -0.07 0.01 -0.04 4.32 4.25 1h3iA1 THR 240 HG23 0.08 0.04 -0.11 -0.04 1.22 1.18 1h3iA1 VAL 241 H 0.18 0.19 0.14 -0.55 8.24 8.19 1h3iA1 VAL 241 HA 0.08 0.16 0.68 -0.75 4.13 4.30 1h3iA1 VAL 241 HB 0.26 -0.05 0.12 -0.04 2.12 2.41 1h3iA1 VAL 241 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.68 1h3iA1 VAL 241 HG23 0.31 0.03 0.01 -0.04 0.95 1.25 1h3iA1 MET 242 H -0.05 0.65 0.41 -0.55 8.47 8.93 1h3iA1 MET 242 HA -0.08 0.22 0.91 -0.75 4.52 4.81 1h3iA1 MET 242 HB2 -0.08 -0.03 -0.05 -0.04 2.15 1.95 1h3iA1 MET 242 HB3 -0.10 -0.01 -0.11 -0.04 2.03 1.77 1h3iA1 MET 242 HG2 -0.02 0.15 -0.23 -0.04 2.63 2.48 1h3iA1 MET 242 HG3 -0.06 -0.02 -0.13 -0.04 2.56 2.31 1h3iA1 MET 242 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.98 1h3iA1 SER 243 H -0.21 0.27 0.30 -0.55 8.46 8.27 1h3iA1 SER 243 HA -0.35 0.12 0.78 -0.75 4.49 4.30 1h3iA1 SER 243 HB2 -0.13 0.17 -0.42 -0.04 3.95 3.53 1h3iA1 SER 243 HB3 -0.10 -0.01 -0.14 -0.04 3.93 3.64 1h3iA1 PHE 244 H -0.07 0.11 0.24 -0.55 8.34 8.06 1h3iA1 PHE 244 HA 0.00 0.26 1.11 -0.75 4.62 5.24 1h3iA1 PHE 244 HB2 -0.04 -0.05 0.13 -0.04 3.15 3.16 1h3iA1 PHE 244 HB3 -0.09 0.10 0.00 -0.04 3.06 3.04 1h3iA1 PHE 244 HD2 -0.02 0.07 -0.02 -0.04 7.28 7.27 1h3iA1 PHE 244 HE2 -0.82 -0.03 -0.11 -0.04 7.38 6.38 1h3iA1 PHE 244 HZ -0.03 0.01 -0.11 -0.04 7.32 7.14 1h3iA1 TYR 245 H 0.27 0.91 0.21 -0.55 8.29 9.13 1h3iA1 TYR 245 HA 0.06 0.04 0.89 -0.75 4.56 4.80 1h3iA1 TYR 245 HB2 0.08 -0.04 -0.23 -0.04 3.06 2.82 1h3iA1 TYR 245 HB3 -0.01 -0.05 0.11 -0.04 2.98 2.98 1h3iA1 TYR 245 HD2 0.06 -0.01 -0.41 -0.04 7.15 6.75 1h3iA1 TYR 245 HE2 0.05 0.11 -0.29 -0.04 6.85 6.68 1h3iA1 ASN 246 H -0.14 0.08 -0.13 -0.55 8.53 7.79 1h3iA1 ASN 246 HA -0.13 0.20 0.84 -0.75 4.76 4.91 1h3iA1 ASN 246 HB2 -1.11 -0.08 -0.01 -0.04 2.88 1.65 1h3iA1 ASN 246 HB3 -0.57 -0.05 -0.03 -0.04 2.79 2.10 1h3iA1 ASN 246 HD21 -0.12 0.36 0.11 -0.04 7.03 7.34 1h3iA1 ASN 246 HD22 -0.17 -0.13 -0.09 -0.04 7.74 7.30 1h3iA1 GLY 247 H -0.15 0.36 0.24 -0.55 8.43 8.33 1h3iA1 GLY 247 HA2 -0.35 -0.01 0.37 -0.51 4.01 3.50 1h3iA1 GLY 247 HA3 -0.13 0.14 0.34 -0.51 4.01 3.85 1h3iA1 VAL 248 H -0.14 0.53 0.33 -0.55 8.24 8.40 1h3iA1 VAL 248 HA -0.09 0.19 0.53 -0.75 4.13 4.00 1h3iA1 VAL 248 HB -0.06 0.03 0.11 -0.04 2.12 2.15 1h3iA1 VAL 248 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1h3iA1 VAL 248 HG23 -0.04 -0.01 -0.47 -0.04 0.95 0.39 1h3iA1 ARG 249 H -0.05 0.48 -0.00 -0.55 8.46 8.34 1h3iA1 ARG 249 HA -0.05 0.31 1.02 -0.75 4.34 4.87 1h3iA1 ARG 249 HB2 -0.03 -0.08 -0.05 -0.04 1.90 1.70 1h3iA1 ARG 249 HB3 -0.03 -0.06 -0.03 -0.04 1.80 1.64 1h3iA1 ARG 249 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 1h3iA1 ARG 249 HG3 -0.04 0.08 -0.26 -0.04 1.67 1.40 1h3iA1 ARG 249 HD2 -0.03 0.25 -0.03 -0.04 3.22 3.37 1h3iA1 ARG 249 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.07 1h3iA1 ILE 250 H -0.06 0.78 0.31 -0.55 8.25 8.73 1h3iA1 ILE 250 HA -0.03 0.18 0.95 -0.75 4.18 4.54 1h3iA1 ILE 250 HB -0.03 -0.20 0.17 -0.04 1.89 1.79 1h3iA1 ILE 250 HG12 -0.05 0.18 -0.15 -0.04 1.49 1.43 1h3iA1 ILE 250 HG13 -0.06 -0.05 -0.27 -0.04 1.21 0.79 1h3iA1 ILE 250 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1h3iA1 ILE 250 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.64 1h3iA1 THR 251 H -0.02 0.13 0.20 -0.55 8.28 8.04 1h3iA1 THR 251 HA -0.03 0.32 0.76 -0.75 4.39 4.68 1h3iA1 THR 251 HB 0.00 0.03 0.18 -0.04 4.32 4.49 1h3iA1 THR 251 HG23 0.04 -0.23 -0.02 -0.04 1.22 0.97 1h3iA1 HIS 252 H 0.09 0.31 0.08 -0.55 8.41 8.34 1h3iA1 HIS 252 HA 0.03 0.12 0.40 -0.75 4.63 4.43 1h3iA1 HIS 252 HB2 0.03 0.01 0.07 -0.04 3.26 3.33 1h3iA1 HIS 252 HB3 0.05 0.04 -0.04 -0.04 3.20 3.21 1h3iA1 HIS 252 HD2 0.02 0.09 -0.25 -0.04 6.97 6.78 1h3iA1 HIS 252 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.66 1h3iA1 GLN 253 H 0.10 0.10 -0.12 -0.55 8.47 8.01 1h3iA1 GLN 253 HA 0.07 0.13 0.39 -0.75 4.36 4.20 1h3iA1 GLN 253 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1h3iA1 GLN 253 HB3 0.04 -0.02 -0.00 -0.04 2.02 1.99 1h3iA1 GLN 253 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 1h3iA1 GLN 253 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 1h3iA1 GLN 253 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1h3iA1 GLN 253 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1h3iA1 GLU 254 H 0.03 -0.01 -0.40 -0.55 8.60 7.66 1h3iA1 GLU 254 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1h3iA1 GLU 254 HB2 -0.00 0.09 0.18 -0.04 2.09 2.32 1h3iA1 GLU 254 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.98 1h3iA1 GLU 254 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1h3iA1 GLU 254 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1h3iA1 VAL 255 H 0.02 0.36 -0.16 -0.55 8.24 7.90 1h3iA1 VAL 255 HA 0.01 0.06 0.24 -0.75 4.13 3.68 1h3iA1 VAL 255 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 1h3iA1 VAL 255 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.84 1h3iA1 VAL 255 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 1h3iA1 ASP 256 H 0.06 0.55 -0.16 -0.55 8.40 8.30 1h3iA1 ASP 256 HA 0.05 0.08 0.39 -0.75 4.63 4.39 1h3iA1 ASP 256 HB2 0.07 -0.01 0.07 -0.04 2.71 2.79 1h3iA1 ASP 256 HB3 0.06 -0.04 0.03 -0.04 2.70 2.71 1h3iA1 SER 257 H 0.04 0.33 -0.32 -0.55 8.46 7.96 1h3iA1 SER 257 HA 0.03 0.11 0.63 -0.75 4.49 4.51 1h3iA1 SER 257 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 1h3iA1 SER 257 HB3 0.03 -0.05 0.05 -0.04 3.93 3.92 1h3iA1 ARG 258 H 0.02 0.28 -0.28 -0.55 8.46 7.93 1h3iA1 ARG 258 HA -0.01 0.11 0.88 -0.75 4.34 4.57 1h3iA1 ARG 258 HB2 -0.03 -0.14 0.10 -0.04 1.90 1.80 1h3iA1 ARG 258 HB3 -0.01 0.04 0.03 -0.04 1.80 1.83 1h3iA1 ARG 258 HG2 0.01 0.16 -0.02 -0.04 1.67 1.78 1h3iA1 ARG 258 HG3 -0.02 0.12 -0.29 -0.04 1.67 1.44 1h3iA1 ARG 258 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.01 1h3iA1 ARG 258 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 1h3iA1 ASP 259 H -0.06 0.07 0.12 -0.55 8.40 7.98 1h3iA1 ASP 259 HA -0.10 0.05 0.43 -0.75 4.63 4.26 1h3iA1 ASP 259 HB2 -0.15 0.07 0.15 -0.04 2.71 2.73 1h3iA1 ASP 259 HB3 -0.17 -0.00 0.13 -0.04 2.70 2.61 1h3iA1 TRP 260 H -0.08 0.15 0.20 -0.55 7.97 7.69 1h3iA1 TRP 260 HA -0.04 0.22 0.39 -0.75 4.62 4.43 1h3iA1 TRP 260 HB2 -0.06 0.04 0.06 -0.04 3.23 3.23 1h3iA1 TRP 260 HB3 -0.05 0.10 0.13 -0.04 3.23 3.37 1h3iA1 TRP 260 HD1 -0.03 0.06 0.09 -0.04 7.22 7.30 1h3iA1 TRP 260 HE1 -0.02 0.01 0.02 -0.04 10.20 10.17 1h3iA1 TRP 260 HE3 -0.05 0.02 -0.39 -0.04 7.59 7.13 1h3iA1 TRP 260 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 1h3iA1 TRP 260 HZ3 -0.03 0.03 -0.06 -0.04 7.13 7.03 1h3iA1 TRP 260 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1h3iA1 ALA 261 H -1.04 0.03 -0.35 -0.55 8.40 6.49 1h3iA1 ALA 261 HA -0.29 0.12 0.34 -0.75 4.34 3.76 1h3iA1 ALA 261 HB3 -0.78 0.01 0.04 -0.04 1.41 0.64 1h3iA1 LEU 262 H -0.15 0.49 -0.60 -0.55 8.37 7.57 1h3iA1 LEU 262 HA -0.06 0.09 0.66 -0.75 4.35 4.29 1h3iA1 LEU 262 HB2 -0.06 0.23 -0.01 -0.04 1.64 1.77 1h3iA1 LEU 262 HB3 -0.04 -0.06 0.08 -0.04 1.64 1.58 1h3iA1 LEU 262 HG -0.14 -0.10 -0.11 -0.04 1.64 1.26 1h3iA1 LEU 262 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.82 1h3iA1 LEU 262 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1h3iA1 ASN 263 H 0.04 0.65 -0.35 -0.55 8.53 8.32 1h3iA1 ASN 263 HA 0.04 0.13 0.71 -0.75 4.76 4.89 1h3iA1 ASN 263 HB2 0.09 0.13 0.13 -0.04 2.88 3.19 1h3iA1 ASN 263 HB3 0.05 -0.02 0.15 -0.04 2.79 2.93 1h3iA1 ASN 263 HD21 0.05 0.43 -0.01 -0.04 7.03 7.46 1h3iA1 ASN 263 HD22 0.08 -0.07 -0.00 -0.04 7.74 7.71 1h3iA1 GLY 264 H 0.07 0.15 -0.35 -0.55 8.43 7.75 1h3iA1 GLY 264 HA2 0.16 0.09 0.40 -0.51 4.01 4.15 1h3iA1 GLY 264 HA3 0.13 0.01 0.28 -0.51 4.01 3.92 1h3iA1 ASN 265 H 0.09 0.03 -0.31 -0.55 8.53 7.80 1h3iA1 ASN 265 HA 0.22 0.35 0.90 -0.75 4.76 5.49 1h3iA1 ASN 265 HB2 0.06 -0.04 0.07 -0.04 2.88 2.92 1h3iA1 ASN 265 HB3 0.10 -0.07 0.18 -0.04 2.79 2.97 1h3iA1 ASN 265 HD21 0.10 0.01 -0.03 -0.04 7.03 7.06 1h3iA1 ASN 265 HD22 0.03 0.24 0.06 -0.04 7.74 8.03 1h3iA1 THR 266 H 0.14 0.41 -0.28 -0.55 8.28 8.00 1h3iA1 THR 266 HA 0.05 0.23 0.84 -0.75 4.39 4.74 1h3iA1 THR 266 HB 0.05 0.21 0.08 -0.04 4.32 4.63 1h3iA1 THR 266 HG23 -0.01 -0.04 -0.20 -0.04 1.22 0.92 1h3iA1 LEU 267 H -0.08 0.52 0.21 -0.55 8.37 8.47 1h3iA1 LEU 267 HA -0.16 0.08 0.64 -0.75 4.35 4.16 1h3iA1 LEU 267 HB2 -0.76 0.08 -0.38 -0.04 1.64 0.55 1h3iA1 LEU 267 HB3 -0.63 -0.08 -0.02 -0.04 1.64 0.86 1h3iA1 LEU 267 HG -1.14 0.07 -0.10 -0.04 1.64 0.43 1h3iA1 LEU 267 HD13 -1.28 -0.03 -0.15 -0.04 0.93 -0.57 1h3iA1 LEU 267 HD23 -0.41 0.03 -0.05 -0.04 0.89 0.42 1h3iA1 SER 268 H -0.03 0.12 0.07 -0.55 8.46 8.08 1h3iA1 SER 268 HA -0.10 0.02 0.67 -0.75 4.49 4.33 1h3iA1 SER 268 HB2 0.27 0.11 0.01 -0.04 3.95 4.31 1h3iA1 SER 268 HB3 0.23 -0.03 0.05 -0.04 3.93 4.14 1h3iA1 LEU 269 H -0.05 0.63 0.44 -0.55 8.37 8.84 1h3iA1 LEU 269 HA -0.04 0.14 0.66 -0.75 4.35 4.36 1h3iA1 LEU 269 HB2 -0.05 0.04 -0.06 -0.04 1.64 1.53 1h3iA1 LEU 269 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.54 1h3iA1 LEU 269 HG 0.02 -0.07 -0.34 -0.04 1.64 1.20 1h3iA1 LEU 269 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 1h3iA1 LEU 269 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1h3iA1 ASP 270 H 0.05 0.32 0.25 -0.55 8.40 8.48 1h3iA1 ASP 270 HA 0.06 0.20 0.42 -0.75 4.63 4.55 1h3iA1 ASP 270 HB2 0.04 -0.15 0.23 -0.04 2.71 2.79 1h3iA1 ASP 270 HB3 0.04 0.21 0.01 -0.04 2.70 2.93 1h3iA1 GLU 271 H 0.05 0.19 0.15 -0.55 8.60 8.45 1h3iA1 GLU 271 HA -0.00 0.13 0.38 -0.75 4.29 4.04 1h3iA1 GLU 271 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 1h3iA1 GLU 271 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1h3iA1 GLU 271 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.27 1h3iA1 GLU 271 HG3 -0.07 0.02 0.08 -0.04 2.34 2.33 1h3iA1 GLU 272 H 0.09 -0.01 -0.23 -0.55 8.60 7.91 1h3iA1 GLU 272 HA 0.13 0.20 0.83 -0.75 4.29 4.69 1h3iA1 GLU 272 HB2 0.04 0.03 -0.01 -0.04 2.09 2.11 1h3iA1 GLU 272 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1h3iA1 GLU 272 HG2 0.04 0.05 -0.12 -0.04 2.34 2.27 1h3iA1 GLU 272 HG3 0.04 -0.10 -0.04 -0.04 2.34 2.19 1h3iA1 THR 273 H 0.08 0.08 -0.12 -0.55 8.28 7.76 1h3iA1 THR 273 HA -0.10 0.19 0.92 -0.75 4.39 4.65 1h3iA1 THR 273 HB -0.02 0.12 -0.02 -0.04 4.32 4.36 1h3iA1 THR 273 HG23 0.01 -0.05 -0.22 -0.04 1.22 0.92 1h3iA1 VAL 274 H -0.15 0.86 0.27 -0.55 8.24 8.67 1h3iA1 VAL 274 HA -0.18 0.10 0.97 -0.75 4.13 4.26 1h3iA1 VAL 274 HB -0.16 -0.06 -0.24 -0.04 2.12 1.61 1h3iA1 VAL 274 HG13 -0.08 0.02 -0.38 -0.04 0.97 0.48 1h3iA1 VAL 274 HG23 -0.52 -0.03 -0.30 -0.04 0.95 0.06 1h3iA1 ILE 275 H -0.12 0.91 0.31 -0.55 8.25 8.80 1h3iA1 ILE 275 HA -0.05 0.39 0.85 -0.75 4.18 4.62 1h3iA1 ILE 275 HB -0.14 0.03 0.09 -0.04 1.89 1.83 1h3iA1 ILE 275 HG12 -0.07 -0.11 -0.10 -0.04 1.49 1.17 1h3iA1 ILE 275 HG13 -0.03 0.00 -0.02 -0.04 1.21 1.12 1h3iA1 ILE 275 HG23 0.11 0.02 -0.40 -0.04 0.93 0.61 1h3iA1 ILE 275 HD13 -0.04 0.04 -0.12 -0.04 0.88 0.72 1h3iA1 ASP 276 H -0.04 0.53 0.20 -0.55 8.40 8.55 1h3iA1 ASP 276 HA 0.05 0.45 0.91 -0.75 4.63 5.29 1h3iA1 ASP 276 HB2 -0.01 -0.05 -0.30 -0.04 2.71 2.31 1h3iA1 ASP 276 HB3 -0.02 -0.05 -0.08 -0.04 2.70 2.51 1h3iA1 VAL 277 H 0.00 0.34 -0.01 -0.55 8.24 8.02 1h3iA1 VAL 277 HA -0.18 0.10 0.86 -0.75 4.13 4.16 1h3iA1 VAL 277 HB -0.20 0.01 0.15 -0.04 2.12 2.04 1h3iA1 VAL 277 HG13 -0.47 -0.03 -0.23 -0.04 0.97 0.21 1h3iA1 VAL 277 HG23 -0.53 -0.01 -0.11 -0.04 0.95 0.25 1h3iA1 PRO 278 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1h3iA1 PRO 278 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.15 1h3iA1 PRO 278 HB3 -0.01 0.07 0.06 -0.04 2.02 2.09 1h3iA1 PRO 278 HG2 0.09 0.03 0.01 -0.04 2.03 2.12 1h3iA1 PRO 278 HG3 0.01 0.08 -0.03 -0.04 2.03 2.05 1h3iA1 PRO 278 HD2 0.05 0.09 0.08 -0.04 3.68 3.86 1h3iA1 PRO 278 HD3 -0.02 0.12 -0.60 -0.04 3.65 3.10 1h3iA1 GLU 279 H -0.03 0.15 0.11 -0.55 8.60 8.28 1h3iA1 GLU 279 HA -0.01 0.02 0.15 -0.75 4.29 3.71 1h3iA1 GLU 279 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1h3iA1 GLU 279 HB3 -0.04 0.03 -0.12 -0.04 1.99 1.82 1h3iA1 GLU 279 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1h3iA1 GLU 279 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1h3iA1 PRO 280 HA -0.03 0.22 0.57 -0.51 4.44 4.69 1h3iA1 PRO 280 HB2 -0.44 0.06 0.05 -0.04 2.28 1.91 1h3iA1 PRO 280 HB3 -0.21 0.03 0.18 -0.04 2.02 1.98 1h3iA1 PRO 280 HG2 -1.04 0.05 0.10 -0.04 2.03 1.09 1h3iA1 PRO 280 HG3 -0.33 0.03 0.05 -0.04 2.03 1.75 1h3iA1 PRO 280 HD2 -0.65 0.14 0.07 -0.04 3.68 3.19 1h3iA1 PRO 280 HD3 -0.27 0.05 -0.17 -0.04 3.65 3.23 1h3iA1 TYR 281 H -0.45 0.29 0.22 -0.55 8.29 7.80 1h3iA1 TYR 281 HA 0.09 0.06 0.04 -0.75 4.56 3.99 1h3iA1 TYR 281 HB2 -0.19 0.15 -0.01 -0.04 3.06 2.96 1h3iA1 TYR 281 HB3 -0.31 -0.02 0.03 -0.04 2.98 2.64 1h3iA1 TYR 281 HD2 -0.05 0.08 -0.05 -0.04 7.15 7.09 1h3iA1 TYR 281 HE2 -0.03 0.08 0.06 -0.04 6.85 6.92 1h3iA1 ASN 282 H 0.04 0.06 -0.51 -0.55 8.53 7.57 1h3iA1 ASN 282 HA 0.06 0.12 0.45 -0.75 4.76 4.63 1h3iA1 ASN 282 HB2 -0.05 -0.00 0.01 -0.04 2.88 2.79 1h3iA1 ASN 282 HB3 -0.01 0.17 -0.06 -0.04 2.79 2.85 1h3iA1 ASN 282 HD21 -0.11 -0.01 -0.06 -0.04 7.03 6.81 1h3iA1 ASN 282 HD22 -0.15 0.02 -0.08 -0.04 7.74 7.49 1h3iA1 HIS 283 H 0.18 0.46 -0.32 -0.55 8.41 8.18 1h3iA1 HIS 283 HA 0.08 0.10 0.82 -0.75 4.63 4.87 1h3iA1 HIS 283 HB2 0.05 0.22 0.13 -0.04 3.26 3.62 1h3iA1 HIS 283 HB3 0.05 -0.15 0.01 -0.04 3.20 3.06 1h3iA1 HIS 283 HD2 -0.01 0.12 -0.10 -0.04 6.97 6.95 1h3iA1 HIS 283 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 1h3iA1 VAL 284 H 0.13 0.16 0.13 -0.55 8.24 8.11 1h3iA1 VAL 284 HA 0.14 0.42 0.36 -0.75 4.13 4.30 1h3iA1 VAL 284 HB 0.08 -0.05 0.15 -0.04 2.12 2.25 1h3iA1 VAL 284 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 1h3iA1 VAL 284 HG23 0.05 0.03 0.06 -0.04 0.95 1.04 1h3iA1 SER 285 H 0.13 0.03 -0.30 -0.55 8.46 7.78 1h3iA1 SER 285 HA 0.06 0.11 0.40 -0.75 4.49 4.31 1h3iA1 SER 285 HB2 0.04 0.01 0.03 -0.04 3.95 4.00 1h3iA1 SER 285 HB3 0.06 -0.02 0.03 -0.04 3.93 3.96 1h3iA1 LYS 286 H 0.17 0.51 -0.46 -0.55 8.42 8.09 1h3iA1 LYS 286 HA 0.13 0.12 0.82 -0.75 4.32 4.64 1h3iA1 LYS 286 HB2 0.21 0.23 -0.21 -0.04 1.87 2.06 1h3iA1 LYS 286 HB3 0.16 -0.13 -0.08 -0.04 1.79 1.71 1h3iA1 LYS 286 HG2 0.08 -0.14 -0.22 -0.04 1.46 1.14 1h3iA1 LYS 286 HG3 0.03 0.02 -0.05 -0.04 1.46 1.43 1h3iA1 LYS 286 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1h3iA1 LYS 286 HD3 0.05 0.12 -0.17 -0.04 1.68 1.65 1h3iA1 LYS 286 HE2 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1h3iA1 LYS 286 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 1h3iA1 TYR 287 H 0.22 0.34 -0.11 -0.55 8.29 8.19 1h3iA1 TYR 287 HA 0.07 0.05 0.56 -0.75 4.56 4.49 1h3iA1 TYR 287 HB2 0.14 -0.06 -0.11 -0.04 3.06 2.99 1h3iA1 TYR 287 HB3 0.11 0.33 0.09 -0.04 2.98 3.47 1h3iA1 TYR 287 HD2 -0.10 0.06 -0.00 -0.04 7.15 7.07 1h3iA1 TYR 287 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.59 1h3iA1 CYS 288 H -0.37 0.58 0.26 -0.55 8.50 8.43 1h3iA1 CYS 288 HA -0.23 0.21 0.55 -0.75 4.58 4.35 1h3iA1 CYS 288 HB2 -0.05 -0.08 0.13 -0.04 2.97 2.93 1h3iA1 CYS 288 HB3 -0.02 0.16 -0.02 -0.04 2.97 3.04 1h3iA1 ALA 289 H -1.02 0.17 0.18 -0.55 8.40 7.18 1h3iA1 ALA 289 HA -0.02 0.20 0.25 -0.75 4.34 4.01 1h3iA1 ALA 289 HB3 0.06 -0.02 0.07 -0.04 1.41 1.49 1h3iA1 SER 290 H -0.54 0.27 -0.18 -0.55 8.46 7.46 1h3iA1 SER 290 HA 0.06 0.08 0.73 -0.75 4.49 4.60 1h3iA1 SER 290 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 1h3iA1 SER 290 HB3 -0.36 0.04 -0.12 -0.04 3.93 3.45 1h3iA1 LEU 291 H -0.00 0.03 0.23 -0.55 8.37 8.09 1h3iA1 LEU 291 HA -0.12 0.30 0.91 -0.75 4.35 4.69 1h3iA1 LEU 291 HB2 -0.08 -0.01 -0.09 -0.04 1.64 1.41 1h3iA1 LEU 291 HB3 -0.14 0.01 0.02 -0.04 1.64 1.49 1h3iA1 LEU 291 HG -0.03 -0.09 -0.52 -0.04 1.64 0.96 1h3iA1 LEU 291 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 1h3iA1 LEU 291 HD23 -0.04 0.07 -0.06 -0.04 0.89 0.83 1h3iA1 GLY 292 H -0.03 0.41 0.20 -0.55 8.43 8.47 1h3iA1 GLY 292 HA2 -0.05 0.01 0.16 -0.51 4.01 3.62 1h3iA1 GLY 292 HA3 0.01 0.07 -0.03 -0.51 4.01 3.54 1h3iA1 HIS 293 H -0.15 0.07 -0.39 -0.55 8.41 7.40 1h3iA1 HIS 293 HA -0.36 0.14 0.32 -0.75 4.63 3.98 1h3iA1 HIS 293 HB2 -0.17 0.05 0.02 -0.04 3.26 3.12 1h3iA1 HIS 293 HB3 -0.75 0.00 -0.04 -0.04 3.20 2.37 1h3iA1 HIS 293 HD2 -0.04 0.01 -0.13 -0.04 6.97 6.77 1h3iA1 HIS 293 HE1 0.12 0.28 0.01 -0.04 7.75 8.12 1h3iA1 LYS 294 H -0.47 0.47 -0.43 -0.55 8.42 7.43 1h3iA1 LYS 294 HA -0.17 0.15 0.46 -0.75 4.32 4.00 1h3iA1 LYS 294 HB2 -0.24 0.08 -0.07 -0.04 1.87 1.59 1h3iA1 LYS 294 HB3 -0.16 -0.08 -0.16 -0.04 1.79 1.35 1h3iA1 LYS 294 HG2 -0.82 -0.04 -0.05 -0.04 1.46 0.52 1h3iA1 LYS 294 HG3 -0.23 -0.06 -0.03 -0.04 1.46 1.10 1h3iA1 LYS 294 HD2 -0.12 -0.02 -0.07 -0.04 1.69 1.45 1h3iA1 LYS 294 HD3 -0.24 0.04 -0.24 -0.04 1.68 1.19 1h3iA1 LYS 294 HE2 0.02 0.05 -0.05 -0.04 2.99 2.96 1h3iA1 LYS 294 HE3 -0.03 -0.11 -0.01 -0.04 2.99 2.80 1h3iA1 ALA 295 H -0.14 0.26 -0.32 -0.55 8.40 7.65 1h3iA1 ALA 295 HA -0.21 -0.07 0.57 -0.75 4.34 3.87 1h3iA1 ALA 295 HB3 -0.17 -0.00 -0.05 -0.04 1.41 1.15 1h3iA1 ASN 296 H -0.21 0.03 0.29 -0.55 8.53 8.10 1h3iA1 ASN 296 HA -0.10 0.18 0.53 -0.75 4.76 4.62 1h3iA1 ASN 296 HB2 -0.15 -0.08 0.08 -0.04 2.88 2.69 1h3iA1 ASN 296 HB3 -0.09 0.01 0.12 -0.04 2.79 2.79 1h3iA1 ASN 296 HD21 -0.04 0.42 0.04 -0.04 7.03 7.40 1h3iA1 ASN 296 HD22 -0.11 -0.15 0.01 -0.04 7.74 7.45 1h3iA1 HIS 297 H -0.06 0.11 0.18 -0.55 8.41 8.10 1h3iA1 HIS 297 HA -0.41 0.39 0.85 -0.75 4.63 4.71 1h3iA1 HIS 297 HB2 -0.37 -0.04 0.07 -0.04 3.26 2.88 1h3iA1 HIS 297 HB3 -0.96 -0.05 -0.06 -0.04 3.20 2.08 1h3iA1 HIS 297 HD2 -0.08 0.25 -0.23 -0.04 6.97 6.87 1h3iA1 HIS 297 HE1 -0.09 0.07 -0.05 -0.04 7.75 7.63 1h3iA1 SER 298 H -0.63 0.57 0.32 -0.55 8.46 8.17 1h3iA1 SER 298 HA -0.32 0.08 0.61 -0.75 4.49 4.12 1h3iA1 SER 298 HB2 -0.13 0.14 -0.12 -0.04 3.95 3.80 1h3iA1 SER 298 HB3 -0.20 0.02 -0.36 -0.04 3.93 3.34 1h3iA1 PHE 299 H 0.23 0.17 0.15 -0.55 8.34 8.33 1h3iA1 PHE 299 HA 0.16 0.13 0.76 -0.75 4.62 4.91 1h3iA1 PHE 299 HB2 0.13 -0.02 0.14 -0.04 3.15 3.36 1h3iA1 PHE 299 HB3 0.08 0.04 0.08 -0.04 3.06 3.22 1h3iA1 PHE 299 HD2 0.13 0.02 0.09 -0.04 7.28 7.47 1h3iA1 PHE 299 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 1h3iA1 PHE 299 HZ -0.09 0.02 0.02 -0.04 7.32 7.23 1h3iA1 THR 300 H 0.09 -0.01 -0.23 -0.55 8.28 7.58 1h3iA1 THR 300 HA 0.06 0.24 0.78 -0.75 4.39 4.71 1h3iA1 THR 300 HB 0.03 0.05 0.11 -0.04 4.32 4.46 1h3iA1 THR 300 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.11 1h3iA1 PRO 301 HA -0.11 0.01 0.12 -0.51 4.44 3.95 1h3iA1 PRO 301 HB2 -0.13 0.16 0.08 -0.04 2.28 2.35 1h3iA1 PRO 301 HB3 -0.16 -0.05 -0.51 -0.04 2.02 1.26 1h3iA1 PRO 301 HG2 -0.04 0.04 -0.01 -0.04 2.03 1.98 1h3iA1 PRO 301 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.96 1h3iA1 PRO 301 HD2 0.02 0.13 -0.01 -0.04 3.68 3.79 1h3iA1 PRO 301 HD3 0.02 0.14 -0.51 -0.04 3.65 3.26 1h3iA1 ASN 302 H -0.11 0.15 0.26 -0.55 8.53 8.28 1h3iA1 ASN 302 HA -0.05 0.21 0.93 -0.75 4.76 5.10 1h3iA1 ASN 302 HB2 -0.05 -0.04 0.21 -0.04 2.88 2.96 1h3iA1 ASN 302 HB3 -0.05 0.06 0.07 -0.04 2.79 2.83 1h3iA1 ASN 302 HD21 -0.11 0.50 0.14 -0.04 7.03 7.51 1h3iA1 ASN 302 HD22 -0.06 -0.06 0.05 -0.04 7.74 7.63 1h3iA1 CYS 303 H -0.12 0.36 0.21 -0.55 8.50 8.40 1h3iA1 CYS 303 HA -0.07 0.13 0.92 -0.75 4.58 4.80 1h3iA1 CYS 303 HB2 -0.19 0.13 -0.15 -0.04 2.97 2.72 1h3iA1 CYS 303 HB3 -0.15 -0.04 -0.12 -0.04 2.97 2.62 1h3iA1 ILE 304 H -0.07 0.68 0.32 -0.55 8.25 8.62 1h3iA1 ILE 304 HA -0.17 0.06 0.91 -0.75 4.18 4.23 1h3iA1 ILE 304 HB -0.03 -0.00 -0.19 -0.04 1.89 1.63 1h3iA1 ILE 304 HG12 0.05 0.35 -0.02 -0.04 1.49 1.83 1h3iA1 ILE 304 HG13 0.00 -0.09 0.17 -0.04 1.21 1.24 1h3iA1 ILE 304 HG23 0.03 0.03 -0.13 -0.04 0.93 0.81 1h3iA1 ILE 304 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 1h3iA1 TYR 305 H -0.13 0.10 0.17 -0.55 8.29 7.88 1h3iA1 TYR 305 HA 0.03 0.26 0.74 -0.75 4.56 4.84 1h3iA1 TYR 305 HB2 0.01 -0.03 0.10 -0.04 3.06 3.10 1h3iA1 TYR 305 HB3 0.01 0.00 0.01 -0.04 2.98 2.95 1h3iA1 TYR 305 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1h3iA1 TYR 305 HE2 0.18 0.05 -0.15 -0.04 6.85 6.89 1h3iA1 ASP 306 H 0.23 0.35 0.37 -0.55 8.40 8.80 1h3iA1 ASP 306 HA 0.14 0.09 0.67 -0.75 4.63 4.77 1h3iA1 ASP 306 HB2 0.13 0.09 -0.37 -0.04 2.71 2.52 1h3iA1 ASP 306 HB3 0.19 -0.03 -0.11 -0.04 2.70 2.71 1h3iA1 MET 307 H 0.13 0.11 0.16 -0.55 8.47 8.32 1h3iA1 MET 307 HA 0.14 0.20 0.59 -0.75 4.52 4.69 1h3iA1 MET 307 HB2 0.10 -0.05 0.08 -0.04 2.15 2.23 1h3iA1 MET 307 HB3 0.08 0.01 0.03 -0.04 2.03 2.11 1h3iA1 MET 307 HG2 0.08 -0.03 0.11 -0.04 2.63 2.75 1h3iA1 MET 307 HG3 0.07 -0.02 0.05 -0.04 2.56 2.61 1h3iA1 MET 307 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 1h3iA1 PHE 308 H 0.23 0.71 0.32 -0.55 8.34 9.05 1h3iA1 PHE 308 HA 0.12 0.06 0.66 -0.75 4.62 4.70 1h3iA1 PHE 308 HB2 0.25 0.08 -0.37 -0.04 3.15 3.07 1h3iA1 PHE 308 HB3 0.21 -0.03 -0.26 -0.04 3.06 2.94 1h3iA1 PHE 308 HD2 0.16 0.03 -0.31 -0.04 7.28 7.11 1h3iA1 PHE 308 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1h3iA1 PHE 308 HZ 0.25 -0.04 -0.04 -0.04 7.32 7.45 1h3iA1 VAL 309 H -0.61 0.13 0.04 -0.55 8.24 7.25 1h3iA1 VAL 309 HA -0.11 0.17 0.73 -0.75 4.13 4.17 1h3iA1 VAL 309 HB -0.82 -0.04 0.12 -0.04 2.12 1.34 1h3iA1 VAL 309 HG13 -0.45 0.02 -0.18 -0.04 0.97 0.31 1h3iA1 VAL 309 HG23 -0.19 0.00 -0.06 -0.04 0.95 0.67 1h3iA1 HIS 310 H 0.08 0.58 0.03 -0.55 8.41 8.56 1h3iA1 HIS 310 HA -0.23 0.20 0.64 -0.75 4.63 4.49 1h3iA1 HIS 310 HB2 0.11 0.11 -0.10 -0.04 3.26 3.35 1h3iA1 HIS 310 HB3 0.01 -0.12 0.08 -0.04 3.20 3.12 1h3iA1 HIS 310 HD2 -1.79 0.04 -0.10 -0.04 6.97 5.08 1h3iA1 HIS 310 HE1 -0.60 0.10 -0.01 -0.04 7.75 7.20 1h3iA1 PRO 311 HA -0.19 0.14 0.27 -0.51 4.44 4.14 1h3iA1 PRO 311 HB2 -0.24 0.03 -0.09 -0.04 2.28 1.93 1h3iA1 PRO 311 HB3 -0.48 0.07 0.05 -0.04 2.02 1.62 1h3iA1 PRO 311 HG2 -0.74 -0.01 -0.03 -0.04 2.03 1.21 1h3iA1 PRO 311 HG3 -1.32 0.07 -0.02 -0.04 2.03 0.72 1h3iA1 PRO 311 HD2 -1.68 0.05 0.18 -0.04 3.68 2.18 1h3iA1 PRO 311 HD3 -1.94 0.24 0.16 -0.04 3.65 2.07 1h3iA1 ARG 312 H -0.00 -0.04 -0.34 -0.55 8.46 7.53 1h3iA1 ARG 312 HA -0.16 0.24 0.74 -0.75 4.34 4.41 1h3iA1 ARG 312 HB2 -0.23 -0.01 -0.10 -0.04 1.90 1.51 1h3iA1 ARG 312 HB3 -0.41 -0.10 0.05 -0.04 1.80 1.30 1h3iA1 ARG 312 HG2 -0.71 0.03 -0.28 -0.04 1.67 0.67 1h3iA1 ARG 312 HG3 -0.36 0.19 0.07 -0.04 1.67 1.53 1h3iA1 ARG 312 HD2 -0.16 -0.02 -0.02 -0.04 3.22 2.98 1h3iA1 ARG 312 HD3 -1.05 -0.05 -0.04 -0.04 3.22 2.04 1h3iA1 PHE 313 H -0.07 -0.06 -0.06 -0.55 8.34 7.59 1h3iA1 PHE 313 HA -0.19 0.24 0.42 -0.75 4.62 4.34 1h3iA1 PHE 313 HB2 -0.30 -0.00 -0.03 -0.04 3.15 2.77 1h3iA1 PHE 313 HB3 -0.16 0.05 0.02 -0.04 3.06 2.93 1h3iA1 PHE 313 HD2 -0.83 0.07 -0.04 -0.04 7.28 6.44 1h3iA1 PHE 313 HE2 -0.19 -0.00 -0.04 -0.04 7.38 7.11 1h3iA1 PHE 313 HZ -0.05 0.18 -0.12 -0.04 7.32 7.29 1h3iA1 GLY 314 H 0.15 0.30 -0.17 -0.55 8.43 8.16 1h3iA1 GLY 314 HA2 0.24 0.05 0.27 -0.51 4.01 4.05 1h3iA1 GLY 314 HA3 0.18 0.17 0.61 -0.51 4.01 4.45 1h3iA1 PRO 315 HA 0.06 0.11 0.62 -0.51 4.44 4.71 1h3iA1 PRO 315 HB2 0.04 0.02 0.10 -0.04 2.28 2.40 1h3iA1 PRO 315 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1h3iA1 PRO 315 HG2 0.05 0.03 0.11 -0.04 2.03 2.17 1h3iA1 PRO 315 HG3 0.04 0.00 0.10 -0.04 2.03 2.13 1h3iA1 PRO 315 HD2 0.08 0.18 0.24 -0.04 3.68 4.14 1h3iA1 PRO 315 HD3 0.13 0.06 0.23 -0.04 3.65 4.03 1h3iA1 ILE 316 H 0.14 0.56 0.42 -0.55 8.25 8.83 1h3iA1 ILE 316 HA 0.05 0.15 0.72 -0.75 4.18 4.35 1h3iA1 ILE 316 HB 0.08 0.09 0.18 -0.04 1.89 2.20 1h3iA1 ILE 316 HG12 0.20 0.14 -0.09 -0.04 1.49 1.69 1h3iA1 ILE 316 HG13 0.27 -0.03 -0.22 -0.04 1.21 1.19 1h3iA1 ILE 316 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1h3iA1 ILE 316 HD13 0.00 -0.05 -0.14 -0.04 0.88 0.66 1h3iA1 LYS 317 H 0.10 0.36 0.25 -0.55 8.42 8.58 1h3iA1 LYS 317 HA 0.18 0.26 1.02 -0.75 4.32 5.03 1h3iA1 LYS 317 HB2 -0.09 0.01 0.05 -0.04 1.87 1.80 1h3iA1 LYS 317 HB3 0.07 -0.01 0.11 -0.04 1.79 1.92 1h3iA1 LYS 317 HG2 0.08 -0.06 -0.32 -0.04 1.46 1.12 1h3iA1 LYS 317 HG3 0.02 -0.01 -0.25 -0.04 1.46 1.17 1h3iA1 LYS 317 HD2 -0.17 0.08 -0.11 -0.04 1.69 1.44 1h3iA1 LYS 317 HD3 -0.15 -0.06 -0.09 -0.04 1.68 1.33 1h3iA1 LYS 317 HE2 0.05 -0.11 -0.14 -0.04 2.99 2.75 1h3iA1 LYS 317 HE3 0.01 0.08 0.01 -0.04 2.99 3.05 1h3iA1 CYS 318 H 0.24 0.61 0.38 -0.55 8.50 9.18 1h3iA1 CYS 318 HA 0.21 0.00 0.96 -0.75 4.58 5.00 1h3iA1 CYS 318 HB2 -0.05 0.08 0.15 -0.04 2.97 3.11 1h3iA1 CYS 318 HB3 0.21 -0.09 -0.13 -0.04 2.97 2.91 1h3iA1 ILE 319 H -0.01 0.59 0.32 -0.55 8.25 8.60 1h3iA1 ILE 319 HA 0.06 0.25 0.79 -0.75 4.18 4.53 1h3iA1 ILE 319 HB -0.05 -0.17 0.08 -0.04 1.89 1.71 1h3iA1 ILE 319 HG12 0.18 -0.11 -0.40 -0.04 1.49 1.12 1h3iA1 ILE 319 HG13 0.01 -0.08 -0.18 -0.04 1.21 0.93 1h3iA1 ILE 319 HG23 -0.11 0.02 -0.26 -0.04 0.93 0.54 1h3iA1 ILE 319 HD13 0.03 0.06 -0.20 -0.04 0.88 0.74 1h3iA1 ARG 320 H 0.01 0.61 0.27 -0.55 8.46 8.79 1h3iA1 ARG 320 HA 0.04 0.30 0.86 -0.75 4.34 4.79 1h3iA1 ARG 320 HB2 0.11 -0.06 -0.25 -0.04 1.90 1.66 1h3iA1 ARG 320 HB3 0.06 0.05 -0.01 -0.04 1.80 1.86 1h3iA1 ARG 320 HG2 0.06 0.12 -0.23 -0.04 1.67 1.57 1h3iA1 ARG 320 HG3 0.09 -0.03 -0.55 -0.04 1.67 1.14 1h3iA1 ARG 320 HD2 0.08 -0.02 -0.11 -0.04 3.22 3.13 1h3iA1 ARG 320 HD3 0.09 0.02 -0.09 -0.04 3.22 3.20 1h3iA1 THR 321 H 0.02 0.53 0.23 -0.55 8.28 8.51 1h3iA1 THR 321 HA -0.04 0.12 0.67 -0.75 4.39 4.38 1h3iA1 THR 321 HB -0.01 0.25 0.13 -0.04 4.32 4.65 1h3iA1 THR 321 HG23 -0.02 0.02 0.02 -0.04 1.22 1.19 1h3iA1 LEU 322 H -0.03 0.75 0.32 -0.55 8.37 8.86 1h3iA1 LEU 322 HA 0.00 0.10 0.76 -0.75 4.35 4.47 1h3iA1 LEU 322 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.49 1h3iA1 LEU 322 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 1h3iA1 LEU 322 HG -0.03 -0.08 -0.43 -0.04 1.64 1.06 1h3iA1 LEU 322 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 1h3iA1 LEU 322 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1h3iA1 ARG 323 H -0.01 0.23 0.16 -0.55 8.46 8.29 1h3iA1 ARG 323 HA 0.00 0.14 0.73 -0.75 4.34 4.46 1h3iA1 ARG 323 HB2 -0.01 0.13 0.01 -0.04 1.90 1.99 1h3iA1 ARG 323 HB3 -0.00 -0.11 0.20 -0.04 1.80 1.85 1h3iA1 ARG 323 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.61 1h3iA1 ARG 323 HG3 -0.00 0.11 -0.48 -0.04 1.67 1.26 1h3iA1 ARG 323 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1h3iA1 ARG 323 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.05 1h3iA1 ALA 324 H 0.00 0.07 0.15 -0.55 8.40 8.08 1h3iA1 ALA 324 HA 0.00 0.16 0.63 -0.75 4.34 4.38 1h3iA1 ALA 324 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1h3iA1 VAL 325 H -0.00 0.81 0.43 -0.55 8.24 8.93 1h3iA1 VAL 325 HA -0.01 0.11 0.94 -0.75 4.13 4.42 1h3iA1 VAL 325 HB -0.02 -0.01 0.12 -0.04 2.12 2.18 1h3iA1 VAL 325 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1h3iA1 VAL 325 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1h3iA1 GLU 326 H 0.00 0.11 0.13 -0.55 8.60 8.29 1h3iA1 GLU 326 HA 0.01 0.04 0.63 -0.75 4.29 4.22 1h3iA1 GLU 326 HB2 0.01 -0.03 0.05 -0.04 2.09 2.09 1h3iA1 GLU 326 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1h3iA1 GLU 326 HG2 0.02 -0.12 0.13 -0.04 2.34 2.33 1h3iA1 GLU 326 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1h3iA1 ALA 327 H 0.02 0.03 0.03 -0.55 8.40 7.94 1h3iA1 ALA 327 HA 0.05 0.15 0.02 -0.75 4.34 3.81 1h3iA1 ALA 327 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 1h3iA1 ASP 328 H 0.15 0.69 0.13 -0.55 8.40 8.82 1h3iA1 ASP 328 HA 0.26 0.08 0.27 -0.75 4.63 4.49 1h3iA1 ASP 328 HB2 0.08 0.12 -0.24 -0.04 2.71 2.63 1h3iA1 ASP 328 HB3 0.10 -0.07 0.13 -0.04 2.70 2.83 1h3iA1 GLU 329 H 0.08 0.35 -0.43 -0.55 8.60 8.05 1h3iA1 GLU 329 HA 0.09 0.06 0.70 -0.75 4.29 4.38 1h3iA1 GLU 329 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.99 1h3iA1 GLU 329 HB3 -0.00 0.11 0.08 -0.04 1.99 2.13 1h3iA1 GLU 329 HG2 -0.06 0.19 -0.13 -0.04 2.34 2.30 1h3iA1 GLU 329 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 1h3iA1 GLU 330 H -0.07 0.08 0.15 -0.55 8.60 8.21 1h3iA1 GLU 330 HA -0.86 0.18 0.60 -0.75 4.29 3.46 1h3iA1 GLU 330 HB2 -0.70 -0.04 0.06 -0.04 2.09 1.37 1h3iA1 GLU 330 HB3 -0.29 -0.05 0.08 -0.04 1.99 1.69 1h3iA1 GLU 330 HG2 -0.44 0.11 -0.20 -0.04 2.34 1.76 1h3iA1 GLU 330 HG3 -1.05 0.07 0.00 -0.04 2.34 1.32 1h3iA1 LEU 331 H -0.43 0.83 0.38 -0.55 8.37 8.61 1h3iA1 LEU 331 HA -0.19 0.08 0.77 -0.75 4.35 4.26 1h3iA1 LEU 331 HB2 -0.22 -0.02 0.01 -0.04 1.64 1.37 1h3iA1 LEU 331 HB3 -0.17 -0.03 -0.13 -0.04 1.64 1.27 1h3iA1 LEU 331 HG -0.19 0.04 -0.13 -0.04 1.64 1.33 1h3iA1 LEU 331 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 1h3iA1 LEU 331 HD23 -0.10 0.02 -0.16 -0.04 0.89 0.60 1h3iA1 THR 332 H -0.18 0.08 0.18 -0.55 8.28 7.81 1h3iA1 THR 332 HA -0.28 0.41 0.94 -0.75 4.39 4.72 1h3iA1 THR 332 HB -0.24 0.12 -0.19 -0.04 4.32 3.97 1h3iA1 THR 332 HG23 -0.19 0.00 -0.39 -0.04 1.22 0.60 1h3iA1 VAL 333 H -0.44 0.73 0.26 -0.55 8.24 8.23 1h3iA1 VAL 333 HA -0.31 0.26 0.87 -0.75 4.13 4.19 1h3iA1 VAL 333 HB -0.79 0.12 -0.08 -0.04 2.12 1.33 1h3iA1 VAL 333 HG13 -0.75 0.05 0.03 -0.04 0.97 0.27 1h3iA1 VAL 333 HG23 -0.67 -0.03 -0.38 -0.04 0.95 -0.17 1h3iA1 ALA 334 H -0.17 0.11 0.22 -0.55 8.40 8.01 1h3iA1 ALA 334 HA -0.15 0.34 0.66 -0.75 4.34 4.43 1h3iA1 ALA 334 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 1h3iA1 TYR 335 H -0.18 0.17 0.20 -0.55 8.29 7.93 1h3iA1 TYR 335 HA 0.09 0.20 0.56 -0.75 4.56 4.67 1h3iA1 TYR 335 HB2 -0.40 -0.09 0.03 -0.04 3.06 2.55 1h3iA1 TYR 335 HB3 -0.15 0.05 0.06 -0.04 2.98 2.91 1h3iA1 TYR 335 HD2 -0.75 0.16 -0.23 -0.04 7.15 6.29 1h3iA1 TYR 335 HE2 -0.15 -0.04 -0.05 -0.04 6.85 6.58 1h3iA1 GLY 336 H 0.19 0.62 0.07 -0.55 8.43 8.77 1h3iA1 GLY 336 HA2 0.16 0.05 0.25 -0.51 4.01 3.97 1h3iA1 GLY 336 HA3 0.18 0.06 0.38 -0.51 4.01 4.12 1h3iA1 TYR 337 H 0.24 0.16 0.10 -0.55 8.29 8.24 1h3iA1 TYR 337 HA 0.04 0.08 0.35 -0.75 4.56 4.28 1h3iA1 TYR 337 HB2 0.05 0.01 0.13 -0.04 3.06 3.20 1h3iA1 TYR 337 HB3 0.06 -0.02 0.08 -0.04 2.98 3.06 1h3iA1 TYR 337 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.06 1h3iA1 TYR 337 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1h3iA1 ASP 338 H 0.19 0.08 -0.23 -0.55 8.40 7.89 1h3iA1 ASP 338 HA -0.06 0.25 0.88 -0.75 4.63 4.95 1h3iA1 ASP 338 HB2 0.06 0.18 0.07 -0.04 2.71 2.97 1h3iA1 ASP 338 HB3 0.12 -0.08 -0.04 -0.04 2.70 2.67 1h3iA1 HIS 339 H 0.07 0.37 -0.65 -0.55 8.41 7.66 1h3iA1 HIS 339 HA -0.09 0.06 0.28 -0.75 4.63 4.12 1h3iA1 HIS 339 HB2 -0.21 0.16 -0.14 -0.04 3.26 3.03 1h3iA1 HIS 339 HB3 -0.50 -0.12 0.12 -0.04 3.20 2.66 1h3iA1 HIS 339 HD2 -0.05 0.15 0.17 -0.04 6.97 7.20 1h3iA1 HIS 339 HE1 0.03 -0.09 0.01 -0.04 7.75 7.65 1h3iA1 SER 340 H -0.20 0.09 0.05 -0.55 8.46 7.85 1h3iA1 SER 340 HA -0.05 0.02 0.44 -0.75 4.49 4.14 1h3iA1 SER 340 HB2 -0.20 -0.05 0.08 -0.04 3.95 3.73 1h3iA1 SER 340 HB3 -0.16 0.15 0.05 -0.04 3.93 3.93 1h3iA1 PRO 341 HA -1.46 0.06 0.53 -0.51 4.44 3.06 1h3iA1 PRO 341 HB2 -0.19 0.13 -0.01 -0.04 2.28 2.17 1h3iA1 PRO 341 HB3 -0.66 -0.04 0.13 -0.04 2.02 1.40 1h3iA1 PRO 341 HG2 0.08 0.01 0.06 -0.04 2.03 2.13 1h3iA1 PRO 341 HG3 -0.47 -0.01 0.07 -0.04 2.03 1.58 1h3iA1 PRO 341 HD2 -0.11 0.09 0.18 -0.04 3.68 3.80 1h3iA1 PRO 341 HD3 -0.09 0.09 0.19 -0.04 3.65 3.80 1h3iA1 PRO 342 HA -0.10 0.10 0.44 -0.51 4.44 4.37 1h3iA1 PRO 342 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.16 1h3iA1 PRO 342 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.09 1h3iA1 PRO 342 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 1h3iA1 PRO 342 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1h3iA1 PRO 342 HD2 -0.28 0.05 0.18 -0.04 3.68 3.59 1h3iA1 PRO 342 HD3 -0.54 0.15 0.22 -0.04 3.65 3.44 1h3iA1 GLY 343 H -0.07 0.06 0.12 -0.55 8.43 7.98 1h3iA1 GLY 343 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 1h3iA1 GLY 343 HA3 -0.06 0.18 0.56 -0.51 4.01 4.18 1h3iA1 LYS 344 H -0.05 0.14 0.05 -0.55 8.42 8.00 1h3iA1 LYS 344 HA -0.06 0.03 0.19 -0.75 4.32 3.73 1h3iA1 LYS 344 HB2 -0.13 0.52 0.40 -0.04 1.87 2.62 1h3iA1 LYS 344 HB3 -0.10 -0.04 0.12 -0.04 1.79 1.73 1h3iA1 LYS 344 HG2 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1h3iA1 LYS 344 HG3 -0.07 0.02 -0.27 -0.04 1.46 1.10 1h3iA1 LYS 344 HD2 -0.10 0.08 -0.05 -0.04 1.69 1.58 1h3iA1 LYS 344 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 1h3iA1 LYS 344 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.84 1h3iA1 LYS 344 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87