============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 11 1.000 -18.571 53.437 22.388 -99.200 -91.000 TYR 16 0.840 -19.072 43.771 31.159 -99.200 -91.000 HIS 24 0.900 -7.729 45.912 31.623 -99.200 -91.000 PHE 30 1.000 -21.871 51.658 40.203 -99.200 -91.000 PHE 54 1.000 -23.932 48.369 42.610 -99.200 -91.000 PHE 56 1.000 -26.864 53.325 42.569 -99.200 -91.000 TRP 59 1.040 -25.677 58.133 39.202 -99.200 -91.000 TRP6 59 1.020 -23.780 56.893 39.878 -99.200 -91.000 TYR 73 0.840 -17.339 54.352 42.632 -99.200 -91.000 PHE 85 1.000 -24.857 57.264 25.067 -99.200 -91.000 PHE 89 1.000 -20.887 66.616 35.335 -99.200 -91.000 HIS 100 0.900 -4.113 54.290 37.521 -99.200 -91.000 TYR 105 0.840 -16.725 57.373 22.106 -99.200 -91.000 HIS 106 0.900 -17.645 64.766 23.312 -99.200 -91.000 HIS 113 0.900 -18.601 70.137 16.483 -99.200 -91.000 TRP 121 1.040 -24.808 70.531 17.294 -99.200 -91.000 TRP6 121 1.020 -25.908 72.272 16.128 -99.200 -91.000 HIS 125 0.900 -21.600 74.352 13.201 -99.200 -91.000 PHE 132 1.000 -11.973 57.345 19.046 -99.200 -91.000 PHE 135 1.000 -13.760 64.089 28.374 -99.200 -91.000 TRP 136 1.040 -6.449 61.757 31.582 -99.200 -91.000 TRP6 136 1.020 -5.978 59.751 32.737 -99.200 -91.000 TYR 164 0.840 -22.312 55.432 17.254 -99.200 -91.000 PHE 167 1.000 -12.784 56.853 13.060 -99.200 -91.000 PHE 169 1.000 -20.523 49.998 18.149 -99.200 -91.000 TYR 200 0.840 -22.992 73.300 25.294 -99.200 -91.000 TRP 213 1.040 -37.419 74.449 3.875 -99.200 -91.000 TRP6 213 1.020 -36.535 72.762 2.468 -99.200 -91.000 HIS 221 0.900 -25.656 66.715 1.572 -99.200 -91.000 TRP 223 1.040 -31.174 71.006 9.836 -99.200 -91.000 TRP6 223 1.020 -30.415 72.057 11.817 -99.200 -91.000 TRP 234 1.040 -38.897 68.376 12.167 -99.200 -91.000 TRP6 234 1.020 -40.556 70.056 12.395 -99.200 -91.000 PHE 244 1.000 -37.864 66.362 3.459 -99.200 -91.000 PHE 245 1.000 -35.261 59.648 8.087 -99.200 -91.000 HIS 267 0.900 -34.837 80.879 -4.094 -99.200 -91.000 PHE 280 1.000 -35.069 73.172 -6.948 -99.200 -91.000 PHE 305 1.000 -45.274 63.302 -0.333 -99.200 -91.000 PHE 306 1.000 -47.161 64.052 -4.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s3iA1 MET 1 HA 0.10 -0.06 0.23 -0.75 4.52 4.03 1s3iA1 MET 1 HB2 0.09 0.01 -0.02 -0.04 2.15 2.19 1s3iA1 MET 1 HB3 0.00 -0.03 -0.26 -0.04 2.03 1.70 1s3iA1 MET 1 HG2 0.12 -0.05 0.03 -0.04 2.63 2.68 1s3iA1 MET 1 HG3 0.09 0.04 0.01 -0.04 2.56 2.65 1s3iA1 MET 1 HE3 -0.15 -0.02 -0.08 -0.04 2.10 1.81 1s3iA1 LYS 2 H 0.07 0.10 0.15 -0.55 8.42 8.18 1s3iA1 LYS 2 HA 0.05 0.29 0.92 -0.75 4.32 4.82 1s3iA1 LYS 2 HB2 0.05 -0.09 0.30 -0.04 1.87 2.09 1s3iA1 LYS 2 HB3 0.04 0.05 0.04 -0.04 1.79 1.88 1s3iA1 LYS 2 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1s3iA1 LYS 2 HG3 0.04 -0.06 0.09 -0.04 1.46 1.49 1s3iA1 LYS 2 HD2 0.02 0.38 0.10 -0.04 1.69 2.15 1s3iA1 LYS 2 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 1s3iA1 LYS 2 HE2 0.02 -0.06 0.06 -0.04 2.99 2.97 1s3iA1 LYS 2 HE3 0.01 0.01 0.06 -0.04 2.99 3.04 1s3iA1 ILE 3 H 0.06 0.74 0.43 -0.55 8.25 8.93 1s3iA1 ILE 3 HA 0.05 0.23 0.98 -0.75 4.18 4.69 1s3iA1 ILE 3 HB 0.03 -0.06 -0.07 -0.04 1.89 1.76 1s3iA1 ILE 3 HG12 -0.00 -0.01 -0.63 -0.04 1.49 0.81 1s3iA1 ILE 3 HG13 -0.04 -0.00 -0.25 -0.04 1.21 0.88 1s3iA1 ILE 3 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 1s3iA1 ILE 3 HD13 -0.20 0.00 -0.21 -0.04 0.88 0.43 1s3iA1 ALA 4 H 0.12 0.58 0.38 -0.55 8.40 8.93 1s3iA1 ALA 4 HA 0.22 0.24 0.99 -0.75 4.34 5.04 1s3iA1 ALA 4 HB3 0.30 -0.01 0.05 -0.04 1.41 1.72 1s3iA1 VAL 5 H 0.25 0.66 0.34 -0.55 8.24 8.93 1s3iA1 VAL 5 HA 0.13 0.27 1.09 -0.75 4.13 4.86 1s3iA1 VAL 5 HB 0.20 -0.03 0.16 -0.04 2.12 2.42 1s3iA1 VAL 5 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1s3iA1 VAL 5 HG23 0.16 0.01 -0.12 -0.04 0.95 0.96 1s3iA1 ILE 6 H 0.10 0.73 0.29 -0.55 8.25 8.82 1s3iA1 ILE 6 HA 0.25 0.34 1.03 -0.75 4.18 5.04 1s3iA1 ILE 6 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 1s3iA1 ILE 6 HG12 0.24 -0.00 -0.06 -0.04 1.49 1.63 1s3iA1 ILE 6 HG13 0.22 -0.06 -0.56 -0.04 1.21 0.78 1s3iA1 ILE 6 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1s3iA1 ILE 6 HD13 -0.21 -0.01 -0.13 -0.04 0.88 0.50 1s3iA1 GLY 7 H 0.13 0.88 0.34 -0.55 8.43 9.24 1s3iA1 GLY 7 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1s3iA1 GLY 7 HA3 0.08 -0.09 0.26 -0.51 4.01 3.75 1s3iA1 GLN 8 H 0.02 -0.07 0.23 -0.55 8.47 8.10 1s3iA1 GLN 8 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1s3iA1 GLN 8 HB2 -0.27 0.49 0.46 -0.04 2.15 2.78 1s3iA1 GLN 8 HB3 -0.28 -0.06 0.24 -0.04 2.02 1.88 1s3iA1 GLN 8 HG2 -0.10 -0.08 0.11 -0.04 2.40 2.29 1s3iA1 GLN 8 HG3 -0.35 0.01 0.31 -0.04 2.39 2.31 1s3iA1 GLN 8 HE21 -0.09 0.05 -0.06 -0.04 6.97 6.83 1s3iA1 GLN 8 HE22 -0.09 0.04 -0.08 -0.04 7.69 7.52 1s3iA1 SER 9 H 0.30 0.15 0.16 -0.55 8.46 8.53 1s3iA1 SER 9 HA 0.14 0.14 -0.33 -0.75 4.49 3.68 1s3iA1 SER 9 HB2 0.28 -0.14 0.28 -0.04 3.95 4.32 1s3iA1 SER 9 HB3 0.40 0.13 0.16 -0.04 3.93 4.58 1s3iA1 LEU 10 H 0.19 0.21 0.16 -0.55 8.37 8.39 1s3iA1 LEU 10 HA 0.13 0.13 0.62 -0.75 4.35 4.47 1s3iA1 LEU 10 HB2 0.13 0.01 0.18 -0.04 1.64 1.92 1s3iA1 LEU 10 HB3 0.24 0.05 0.01 -0.04 1.64 1.89 1s3iA1 LEU 10 HG 0.10 0.00 0.09 -0.04 1.64 1.80 1s3iA1 LEU 10 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1s3iA1 LEU 10 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1s3iA1 PHE 11 H 0.47 0.07 -0.06 -0.55 8.34 8.27 1s3iA1 PHE 11 HA -0.00 0.14 0.46 -0.75 4.62 4.46 1s3iA1 PHE 11 HB2 0.28 0.02 0.10 -0.04 3.15 3.51 1s3iA1 PHE 11 HB3 0.15 -0.11 0.05 -0.04 3.06 3.11 1s3iA1 PHE 11 HD2 -0.32 -0.07 -0.11 -0.04 7.28 6.73 1s3iA1 PHE 11 HE2 -0.66 0.12 0.05 -0.04 7.38 6.86 1s3iA1 PHE 11 HZ -1.39 0.05 -0.26 -0.04 7.32 5.68 1s3iA1 GLY 12 H 0.34 -0.06 -0.28 -0.55 8.43 7.88 1s3iA1 GLY 12 HA2 0.06 0.07 0.29 -0.51 4.01 3.93 1s3iA1 GLY 12 HA3 0.14 0.04 0.02 -0.51 4.01 3.70 1s3iA1 GLN 13 H 0.08 0.37 -0.31 -0.55 8.47 8.06 1s3iA1 GLN 13 HA 0.02 0.06 0.43 -0.75 4.36 4.11 1s3iA1 GLN 13 HB2 0.02 -0.08 -0.07 -0.04 2.15 1.98 1s3iA1 GLN 13 HB3 0.06 0.07 0.17 -0.04 2.02 2.29 1s3iA1 GLN 13 HG2 0.06 0.01 -0.26 -0.04 2.40 2.16 1s3iA1 GLN 13 HG3 -0.01 0.05 -0.06 -0.04 2.39 2.33 1s3iA1 GLN 13 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1s3iA1 GLN 13 HE22 0.04 0.02 -0.06 -0.04 7.69 7.65 1s3iA1 GLU 14 H -0.02 0.60 -0.04 -0.55 8.60 8.59 1s3iA1 GLU 14 HA -0.03 0.03 0.40 -0.75 4.29 3.92 1s3iA1 GLU 14 HB2 -0.16 0.11 0.19 -0.04 2.09 2.19 1s3iA1 GLU 14 HB3 -0.37 0.01 -0.06 -0.04 1.99 1.53 1s3iA1 GLU 14 HG2 -0.10 0.00 -0.02 -0.04 2.34 2.18 1s3iA1 GLU 14 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 1s3iA1 VAL 15 H -0.33 0.56 -0.12 -0.55 8.24 7.80 1s3iA1 VAL 15 HA -0.27 0.03 0.44 -0.75 4.13 3.58 1s3iA1 VAL 15 HB -0.20 0.05 0.08 -0.04 2.12 2.01 1s3iA1 VAL 15 HG13 -0.11 0.00 -0.22 -0.04 0.97 0.60 1s3iA1 VAL 15 HG23 -0.72 0.01 -0.01 -0.04 0.95 0.19 1s3iA1 TYR 16 H 0.07 0.54 -0.21 -0.55 8.29 8.14 1s3iA1 TYR 16 HA -0.03 0.01 0.31 -0.75 4.56 4.09 1s3iA1 TYR 16 HB2 -0.00 -0.05 0.07 -0.04 3.06 3.03 1s3iA1 TYR 16 HB3 -0.03 0.12 0.22 -0.04 2.98 3.25 1s3iA1 TYR 16 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.05 1s3iA1 TYR 16 HE2 -0.00 0.03 -0.11 -0.04 6.85 6.72 1s3iA1 CYS 17 H 0.12 0.53 -0.16 -0.55 8.50 8.44 1s3iA1 CYS 17 HA -0.16 0.03 0.36 -0.75 4.58 4.05 1s3iA1 CYS 17 HB2 0.01 0.07 0.19 -0.04 2.97 3.20 1s3iA1 CYS 17 HB3 -0.01 -0.04 -0.02 -0.04 2.97 2.86 1s3iA1 GLN 18 H -0.10 0.66 -0.08 -0.55 8.47 8.41 1s3iA1 GLN 18 HA -0.08 -0.00 0.42 -0.75 4.36 3.94 1s3iA1 GLN 18 HB2 -0.14 0.13 0.14 -0.04 2.15 2.23 1s3iA1 GLN 18 HB3 -0.10 -0.02 -0.04 -0.04 2.02 1.82 1s3iA1 GLN 18 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.22 1s3iA1 GLN 18 HG3 -0.13 -0.05 -0.06 -0.04 2.39 2.11 1s3iA1 GLN 18 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.85 1s3iA1 GLN 18 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 1s3iA1 LEU 19 H -0.10 0.57 -0.18 -0.55 8.37 8.10 1s3iA1 LEU 19 HA 0.10 0.02 0.42 -0.75 4.35 4.14 1s3iA1 LEU 19 HB2 -0.10 0.14 0.06 -0.04 1.64 1.70 1s3iA1 LEU 19 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.51 1s3iA1 LEU 19 HG -0.07 0.16 -0.05 -0.04 1.64 1.64 1s3iA1 LEU 19 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 1s3iA1 LEU 19 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.70 1s3iA1 ARG 20 H -0.22 0.41 -0.22 -0.55 8.46 7.88 1s3iA1 ARG 20 HA -0.12 0.24 0.57 -0.75 4.34 4.28 1s3iA1 ARG 20 HB2 -0.38 0.10 0.21 -0.04 1.90 1.78 1s3iA1 ARG 20 HB3 -0.16 -0.03 0.03 -0.04 1.80 1.59 1s3iA1 ARG 20 HG2 -0.13 0.01 0.07 -0.04 1.67 1.58 1s3iA1 ARG 20 HG3 -0.23 -0.02 0.07 -0.04 1.67 1.45 1s3iA1 ARG 20 HD2 -0.68 -0.04 -0.01 -0.04 3.22 2.45 1s3iA1 ARG 20 HD3 -0.30 -0.05 -0.01 -0.04 3.22 2.82 1s3iA1 LYS 21 H -0.10 0.53 0.00 -0.55 8.42 8.29 1s3iA1 LYS 21 HA -0.07 0.03 0.44 -0.75 4.32 3.96 1s3iA1 LYS 21 HB2 -0.07 0.09 0.15 -0.04 1.87 2.00 1s3iA1 LYS 21 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.67 1s3iA1 LYS 21 HG2 -0.05 -0.00 0.09 -0.04 1.46 1.46 1s3iA1 LYS 21 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1s3iA1 LYS 21 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1s3iA1 LYS 21 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.60 1s3iA1 LYS 21 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 1s3iA1 LYS 21 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1s3iA1 GLU 22 H -0.09 0.24 -0.69 -0.55 8.60 7.52 1s3iA1 GLU 22 HA -0.11 0.06 0.67 -0.75 4.29 4.15 1s3iA1 GLU 22 HB2 -0.04 0.10 0.12 -0.04 2.09 2.22 1s3iA1 GLU 22 HB3 -0.18 -0.06 0.12 -0.04 1.99 1.84 1s3iA1 GLU 22 HG2 -0.06 -0.01 -0.08 -0.04 2.34 2.15 1s3iA1 GLU 22 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 1s3iA1 GLY 23 H -0.14 0.48 -0.32 -0.55 8.43 7.91 1s3iA1 GLY 23 HA2 -0.11 -0.01 0.29 -0.51 4.01 3.68 1s3iA1 GLY 23 HA3 -0.17 0.03 0.49 -0.51 4.01 3.86 1s3iA1 HIS 24 H -0.29 0.23 -0.15 -0.55 8.41 7.65 1s3iA1 HIS 24 HA -0.02 0.20 0.62 -0.75 4.63 4.67 1s3iA1 HIS 24 HB2 -0.06 -0.06 -0.10 -0.04 3.26 3.00 1s3iA1 HIS 24 HB3 -0.02 0.06 -0.03 -0.04 3.20 3.17 1s3iA1 HIS 24 HD2 -0.06 -0.09 0.05 -0.04 6.97 6.82 1s3iA1 HIS 24 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1s3iA1 GLU 25 H 0.09 0.57 0.23 -0.55 8.60 8.94 1s3iA1 GLU 25 HA 0.01 0.13 0.90 -0.75 4.29 4.58 1s3iA1 GLU 25 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1s3iA1 GLU 25 HB3 0.04 -0.05 0.19 -0.04 1.99 2.13 1s3iA1 GLU 25 HG2 0.04 -0.03 -0.34 -0.04 2.34 1.97 1s3iA1 GLU 25 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 1s3iA1 VAL 26 H -0.01 0.23 -0.01 -0.55 8.24 7.90 1s3iA1 VAL 26 HA 0.07 0.14 0.78 -0.75 4.13 4.36 1s3iA1 VAL 26 HB 0.05 0.00 0.14 -0.04 2.12 2.27 1s3iA1 VAL 26 HG13 0.31 -0.03 -0.12 -0.04 0.97 1.08 1s3iA1 VAL 26 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 1s3iA1 VAL 27 H 0.09 0.68 0.43 -0.55 8.24 8.89 1s3iA1 VAL 27 HA 0.07 0.07 0.31 -0.75 4.13 3.83 1s3iA1 VAL 27 HB 0.06 -0.03 0.07 -0.04 2.12 2.18 1s3iA1 VAL 27 HG13 0.08 -0.01 -0.38 -0.04 0.97 0.62 1s3iA1 VAL 27 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1s3iA1 GLY 28 H 0.16 0.23 0.06 -0.55 8.43 8.34 1s3iA1 GLY 28 HA2 0.11 0.25 0.46 -0.51 4.01 4.32 1s3iA1 GLY 28 HA3 0.24 -0.02 0.33 -0.51 4.01 4.05 1s3iA1 VAL 29 H -0.02 0.77 0.30 -0.55 8.24 8.74 1s3iA1 VAL 29 HA 0.20 0.27 1.11 -0.75 4.13 4.95 1s3iA1 VAL 29 HB -0.08 0.01 0.10 -0.04 2.12 2.10 1s3iA1 VAL 29 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1s3iA1 VAL 29 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1s3iA1 PHE 30 H 0.41 0.80 0.38 -0.55 8.34 9.38 1s3iA1 PHE 30 HA 0.14 0.16 1.10 -0.75 4.62 5.26 1s3iA1 PHE 30 HB2 0.34 -0.02 0.18 -0.04 3.15 3.60 1s3iA1 PHE 30 HB3 0.54 -0.03 0.03 -0.04 3.06 3.56 1s3iA1 PHE 30 HD2 0.09 -0.00 -0.17 -0.04 7.28 7.15 1s3iA1 PHE 30 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 1s3iA1 PHE 30 HZ -0.35 0.07 -0.18 -0.04 7.32 6.82 1s3iA1 THR 31 H 0.05 0.71 0.35 -0.55 8.28 8.84 1s3iA1 THR 31 HA 0.13 0.24 0.87 -0.75 4.39 4.87 1s3iA1 THR 31 HB 0.02 0.03 -0.10 -0.04 4.32 4.23 1s3iA1 THR 31 HG23 -0.04 0.05 -0.04 -0.04 1.22 1.16 1s3iA1 ILE 32 H 0.04 -0.08 0.18 -0.55 8.25 7.84 1s3iA1 ILE 32 HA 0.09 0.26 0.61 -0.75 4.18 4.38 1s3iA1 ILE 32 HB 0.04 0.14 0.07 -0.04 1.89 2.09 1s3iA1 ILE 32 HG12 0.01 -0.20 0.15 -0.04 1.49 1.41 1s3iA1 ILE 32 HG13 0.01 0.08 -0.08 -0.04 1.21 1.18 1s3iA1 ILE 32 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1s3iA1 ILE 32 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 1s3iA1 PRO 33 HA -0.01 0.02 0.51 -0.51 4.44 4.44 1s3iA1 PRO 33 HB2 0.02 0.13 -0.05 -0.04 2.28 2.34 1s3iA1 PRO 33 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 1s3iA1 PRO 33 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 1s3iA1 PRO 33 HG3 0.05 0.01 -0.01 -0.04 2.03 2.05 1s3iA1 PRO 33 HD2 0.07 0.02 0.16 -0.04 3.68 3.89 1s3iA1 PRO 33 HD3 0.07 0.32 -0.19 -0.04 3.65 3.81 1s3iA1 ASP 34 H -0.02 0.08 0.14 -0.55 8.40 8.05 1s3iA1 ASP 34 HA -0.01 0.19 0.62 -0.75 4.63 4.68 1s3iA1 ASP 34 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.65 1s3iA1 ASP 34 HB3 -0.01 -0.02 -0.17 -0.04 2.70 2.46 1s3iA1 LYS 35 H 0.00 0.40 0.28 -0.55 8.42 8.54 1s3iA1 LYS 35 HA 0.01 0.15 0.75 -0.75 4.32 4.47 1s3iA1 LYS 35 HB2 0.01 0.10 0.01 -0.04 1.87 1.95 1s3iA1 LYS 35 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1s3iA1 LYS 35 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 1s3iA1 LYS 35 HG3 0.01 -0.08 0.13 -0.04 1.46 1.49 1s3iA1 LYS 35 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1s3iA1 LYS 35 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1s3iA1 LYS 35 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1s3iA1 LYS 35 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1s3iA1 ASP 36 H 0.00 0.19 0.10 -0.55 8.40 8.14 1s3iA1 ASP 36 HA 0.00 0.05 0.30 -0.75 4.63 4.23 1s3iA1 ASP 36 HB2 0.00 0.10 -0.19 -0.04 2.71 2.58 1s3iA1 ASP 36 HB3 -0.00 0.04 0.19 -0.04 2.70 2.89 1s3iA1 GLY 37 H -0.00 0.04 -0.46 -0.55 8.43 7.46 1s3iA1 GLY 37 HA2 -0.01 -0.01 0.14 -0.51 4.01 3.62 1s3iA1 GLY 37 HA3 -0.01 0.06 0.35 -0.51 4.01 3.91 1s3iA1 LYS 38 H -0.00 0.64 -0.34 -0.55 8.42 8.16 1s3iA1 LYS 38 HA -0.01 0.12 0.81 -0.75 4.32 4.49 1s3iA1 LYS 38 HB2 0.00 0.22 0.11 -0.04 1.87 2.16 1s3iA1 LYS 38 HB3 0.00 -0.05 -0.11 -0.04 1.79 1.59 1s3iA1 LYS 38 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1s3iA1 LYS 38 HG3 -0.00 0.09 -0.09 -0.04 1.46 1.41 1s3iA1 LYS 38 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1s3iA1 LYS 38 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 1s3iA1 LYS 38 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1s3iA1 LYS 38 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1s3iA1 ALA 39 H -0.01 0.19 0.11 -0.55 8.40 8.14 1s3iA1 ALA 39 HA -0.02 0.08 0.68 -0.75 4.34 4.33 1s3iA1 ALA 39 HB3 -0.03 0.02 0.00 -0.04 1.41 1.37 1s3iA1 ASP 40 H -0.02 0.19 0.11 -0.55 8.40 8.13 1s3iA1 ASP 40 HA 0.01 0.14 0.56 -0.75 4.63 4.59 1s3iA1 ASP 40 HB2 0.00 0.09 0.12 -0.04 2.71 2.88 1s3iA1 ASP 40 HB3 -0.01 0.04 0.19 -0.04 2.70 2.87 1s3iA1 PRO 41 HA -0.01 0.11 0.23 -0.51 4.44 4.25 1s3iA1 PRO 41 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1s3iA1 PRO 41 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1s3iA1 PRO 41 HG2 0.06 0.01 -0.25 -0.04 2.03 1.81 1s3iA1 PRO 41 HG3 0.05 0.01 0.02 -0.04 2.03 2.07 1s3iA1 PRO 41 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 1s3iA1 PRO 41 HD3 0.02 0.25 0.21 -0.04 3.65 4.09 1s3iA1 ASP 42 H -0.00 0.19 -0.22 -0.55 8.40 7.82 1s3iA1 ASP 42 HA -0.10 0.06 0.45 -0.75 4.63 4.28 1s3iA1 ASP 42 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 1s3iA1 ASP 42 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1s3iA1 GLY 43 H -0.06 0.08 -0.20 -0.55 8.43 7.70 1s3iA1 GLY 43 HA2 -0.13 0.10 0.34 -0.51 4.01 3.82 1s3iA1 GLY 43 HA3 -0.08 0.04 0.25 -0.51 4.01 3.70 1s3iA1 LEU 44 H -0.07 0.47 -0.19 -0.55 8.37 8.04 1s3iA1 LEU 44 HA -0.07 0.02 0.26 -0.75 4.35 3.80 1s3iA1 LEU 44 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 1s3iA1 LEU 44 HB3 -0.04 0.09 -0.03 -0.04 1.64 1.62 1s3iA1 LEU 44 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 1s3iA1 LEU 44 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1s3iA1 LEU 44 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1s3iA1 GLU 45 H -0.10 0.43 -0.27 -0.55 8.60 8.11 1s3iA1 GLU 45 HA -0.04 0.01 0.36 -0.75 4.29 3.87 1s3iA1 GLU 45 HB2 -0.16 0.10 0.19 -0.04 2.09 2.18 1s3iA1 GLU 45 HB3 -0.10 0.03 -0.05 -0.04 1.99 1.83 1s3iA1 GLU 45 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1s3iA1 GLU 45 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 1s3iA1 ALA 46 H -0.32 0.45 -0.11 -0.55 8.40 7.87 1s3iA1 ALA 46 HA -0.08 0.02 0.34 -0.75 4.34 3.87 1s3iA1 ALA 46 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 1s3iA1 GLU 47 H -0.12 0.48 -0.25 -0.55 8.60 8.16 1s3iA1 GLU 47 HA -0.09 0.10 0.44 -0.75 4.29 3.99 1s3iA1 GLU 47 HB2 -0.08 0.10 0.13 -0.04 2.09 2.20 1s3iA1 GLU 47 HB3 -0.07 -0.06 -0.01 -0.04 1.99 1.81 1s3iA1 GLU 47 HG2 -0.13 0.03 -0.01 -0.04 2.34 2.19 1s3iA1 GLU 47 HG3 -0.12 0.13 -0.09 -0.04 2.34 2.23 1s3iA1 LYS 48 H -0.05 0.51 -0.04 -0.55 8.42 8.29 1s3iA1 LYS 48 HA -0.02 -0.02 0.45 -0.75 4.32 3.97 1s3iA1 LYS 48 HB2 -0.01 0.19 0.20 -0.04 1.87 2.21 1s3iA1 LYS 48 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1s3iA1 LYS 48 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.38 1s3iA1 LYS 48 HG3 -0.03 0.23 0.08 -0.04 1.46 1.70 1s3iA1 LYS 48 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1s3iA1 LYS 48 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1s3iA1 LYS 48 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1s3iA1 LYS 48 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.82 1s3iA1 ASP 49 H 0.01 0.41 -0.18 -0.55 8.40 8.10 1s3iA1 ASP 49 HA 0.02 0.03 0.53 -0.75 4.63 4.46 1s3iA1 ASP 49 HB2 0.13 0.04 0.07 -0.04 2.71 2.91 1s3iA1 ASP 49 HB3 0.08 -0.02 0.11 -0.04 2.70 2.82 1s3iA1 GLY 50 H -0.02 0.42 -0.43 -0.55 8.43 7.86 1s3iA1 GLY 50 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1s3iA1 GLY 50 HA3 -0.01 0.00 0.44 -0.51 4.01 3.94 1s3iA1 VAL 51 H 0.00 0.39 -0.13 -0.55 8.24 7.95 1s3iA1 VAL 51 HA 0.02 0.16 0.55 -0.75 4.13 4.10 1s3iA1 VAL 51 HB 0.05 -0.10 -0.01 -0.04 2.12 2.01 1s3iA1 VAL 51 HG13 0.11 0.04 -0.23 -0.04 0.97 0.85 1s3iA1 VAL 51 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 1s3iA1 PRO 52 HA -0.24 -0.02 0.48 -0.51 4.44 4.16 1s3iA1 PRO 52 HB2 0.08 -0.05 0.18 -0.04 2.28 2.45 1s3iA1 PRO 52 HB3 -0.11 -0.03 0.09 -0.04 2.02 1.93 1s3iA1 PRO 52 HG2 0.06 0.19 0.18 -0.04 2.03 2.41 1s3iA1 PRO 52 HG3 -0.01 -0.01 0.12 -0.04 2.03 2.08 1s3iA1 PRO 52 HD2 0.04 0.19 0.09 -0.04 3.68 3.96 1s3iA1 PRO 52 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 1s3iA1 VAL 53 H -0.45 0.17 0.22 -0.55 8.24 7.63 1s3iA1 VAL 53 HA -0.30 0.29 1.09 -0.75 4.13 4.46 1s3iA1 VAL 53 HB -0.26 -0.04 0.07 -0.04 2.12 1.85 1s3iA1 VAL 53 HG13 -0.19 -0.04 -0.17 -0.04 0.97 0.53 1s3iA1 VAL 53 HG23 -0.16 0.11 -0.20 -0.04 0.95 0.65 1s3iA1 PHE 54 H -0.29 0.70 0.40 -0.55 8.34 8.60 1s3iA1 PHE 54 HA -0.45 0.13 0.90 -0.75 4.62 4.44 1s3iA1 PHE 54 HB2 -1.06 -0.01 0.10 -0.04 3.15 2.14 1s3iA1 PHE 54 HB3 -1.40 -0.08 0.02 -0.04 3.06 1.55 1s3iA1 PHE 54 HD2 -0.74 0.04 -0.13 -0.04 7.28 6.41 1s3iA1 PHE 54 HE2 -0.12 0.03 -0.12 -0.04 7.38 7.13 1s3iA1 PHE 54 HZ -0.03 0.08 -0.08 -0.04 7.32 7.25 1s3iA1 LYS 55 H -0.33 0.17 -0.02 -0.55 8.42 7.69 1s3iA1 LYS 55 HA -0.09 0.44 0.66 -0.75 4.32 4.57 1s3iA1 LYS 55 HB2 -0.10 -0.02 0.08 -0.04 1.87 1.79 1s3iA1 LYS 55 HB3 -0.05 -0.06 -0.11 -0.04 1.79 1.53 1s3iA1 LYS 55 HG2 -0.08 0.09 -0.35 -0.04 1.46 1.08 1s3iA1 LYS 55 HG3 -0.16 -0.03 -0.42 -0.04 1.46 0.81 1s3iA1 LYS 55 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 1s3iA1 LYS 55 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.51 1s3iA1 LYS 55 HE2 -0.09 -0.02 -0.12 -0.04 2.99 2.71 1s3iA1 LYS 55 HE3 -0.12 0.07 -0.13 -0.04 2.99 2.77 1s3iA1 PHE 56 H -0.36 0.17 -0.14 -0.55 8.34 7.45 1s3iA1 PHE 56 HA -0.10 0.06 0.51 -0.75 4.62 4.34 1s3iA1 PHE 56 HB2 -0.59 -0.00 -0.03 -0.04 3.15 2.48 1s3iA1 PHE 56 HB3 -0.44 0.20 -0.05 -0.04 3.06 2.73 1s3iA1 PHE 56 HD2 -0.79 0.02 -0.03 -0.04 7.28 6.44 1s3iA1 PHE 56 HE2 -0.07 0.05 -0.04 -0.04 7.38 7.28 1s3iA1 PHE 56 HZ -0.12 0.05 -0.03 -0.04 7.32 7.18 1s3iA1 PRO 57 HA 0.08 0.09 0.58 -0.51 4.44 4.69 1s3iA1 PRO 57 HB2 0.05 -0.02 0.07 -0.04 2.28 2.33 1s3iA1 PRO 57 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1s3iA1 PRO 57 HG2 0.05 0.00 0.13 -0.04 2.03 2.17 1s3iA1 PRO 57 HG3 0.05 0.08 0.15 -0.04 2.03 2.27 1s3iA1 PRO 57 HD2 0.09 0.03 0.27 -0.04 3.68 4.03 1s3iA1 PRO 57 HD3 0.12 0.25 0.35 -0.04 3.65 4.33 1s3iA1 ARG 58 H 0.02 0.19 0.00 -0.55 8.46 8.13 1s3iA1 ARG 58 HA 0.18 0.19 0.69 -0.75 4.34 4.65 1s3iA1 ARG 58 HB2 0.04 -0.03 -0.10 -0.04 1.90 1.78 1s3iA1 ARG 58 HB3 0.04 0.03 -0.07 -0.04 1.80 1.76 1s3iA1 ARG 58 HG2 0.09 0.05 0.12 -0.04 1.67 1.89 1s3iA1 ARG 58 HG3 0.13 0.03 0.18 -0.04 1.67 1.97 1s3iA1 ARG 58 HD2 0.07 0.04 0.02 -0.04 3.22 3.30 1s3iA1 ARG 58 HD3 0.06 -0.03 -0.09 -0.04 3.22 3.11 1s3iA1 TRP 59 H 0.35 0.14 0.14 -0.55 7.97 8.05 1s3iA1 TRP 59 HA -0.11 0.17 0.85 -0.75 4.62 4.78 1s3iA1 TRP 59 HB2 0.01 0.07 0.08 -0.04 3.23 3.35 1s3iA1 TRP 59 HB3 -0.05 -0.04 0.06 -0.04 3.23 3.15 1s3iA1 TRP 59 HD1 0.08 -0.01 -0.20 -0.04 7.22 7.05 1s3iA1 TRP 59 HE1 0.15 0.08 -0.18 -0.04 10.20 10.21 1s3iA1 TRP 59 HE3 -0.15 -0.08 0.03 -0.04 7.59 7.35 1s3iA1 TRP 59 HZ2 0.22 0.05 -0.10 -0.04 7.44 7.56 1s3iA1 TRP 59 HZ3 -0.38 0.03 -0.06 -0.04 7.13 6.67 1s3iA1 TRP 59 HH2 -0.66 0.06 -0.07 -0.04 7.19 6.47 1s3iA1 ARG 60 H 0.15 0.08 0.10 -0.55 8.46 8.24 1s3iA1 ARG 60 HA 0.05 0.17 0.90 -0.75 4.34 4.71 1s3iA1 ARG 60 HB2 0.06 -0.10 -0.30 -0.04 1.90 1.53 1s3iA1 ARG 60 HB3 0.07 0.01 -0.54 -0.04 1.80 1.30 1s3iA1 ARG 60 HG2 0.17 -0.13 -0.15 -0.04 1.67 1.52 1s3iA1 ARG 60 HG3 0.10 -0.01 -0.08 -0.04 1.67 1.65 1s3iA1 ARG 60 HD2 0.11 0.15 -0.14 -0.04 3.22 3.30 1s3iA1 ARG 60 HD3 0.08 0.01 -0.15 -0.04 3.22 3.11 1s3iA1 ALA 61 H 0.02 0.64 0.16 -0.55 8.40 8.67 1s3iA1 ALA 61 HA 0.02 0.08 0.53 -0.75 4.34 4.22 1s3iA1 ALA 61 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1s3iA1 ARG 62 H 0.02 0.16 0.07 -0.55 8.46 8.16 1s3iA1 ARG 62 HA 0.01 0.04 0.33 -0.75 4.34 3.97 1s3iA1 ARG 62 HB2 0.01 0.15 0.12 -0.04 1.90 2.13 1s3iA1 ARG 62 HB3 0.01 0.03 0.20 -0.04 1.80 1.99 1s3iA1 ARG 62 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1s3iA1 ARG 62 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.39 1s3iA1 ARG 62 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1s3iA1 ARG 62 HD3 0.00 0.01 -0.06 -0.04 3.22 3.14 1s3iA1 GLY 63 H 0.02 0.04 -0.25 -0.55 8.43 7.70 1s3iA1 GLY 63 HA2 0.02 -0.02 0.24 -0.51 4.01 3.75 1s3iA1 GLY 63 HA3 0.01 0.12 0.31 -0.51 4.01 3.94 1s3iA1 GLN 64 H 0.02 0.39 -0.57 -0.55 8.47 7.76 1s3iA1 GLN 64 HA 0.03 0.14 0.86 -0.75 4.36 4.63 1s3iA1 GLN 64 HB2 0.01 0.04 -0.06 -0.04 2.15 2.11 1s3iA1 GLN 64 HB3 0.01 0.06 0.00 -0.04 2.02 2.05 1s3iA1 GLN 64 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 1s3iA1 GLN 64 HG3 0.01 -0.10 0.10 -0.04 2.39 2.36 1s3iA1 GLN 64 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1s3iA1 GLN 64 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1s3iA1 ALA 65 H 0.03 0.09 0.11 -0.55 8.40 8.08 1s3iA1 ALA 65 HA 0.06 0.14 0.37 -0.75 4.34 4.15 1s3iA1 ALA 65 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 1s3iA1 LEU 66 H -0.03 0.63 0.34 -0.55 8.37 8.76 1s3iA1 LEU 66 HA -0.04 0.15 0.50 -0.75 4.35 4.21 1s3iA1 LEU 66 HB2 -0.22 -0.02 0.15 -0.04 1.64 1.51 1s3iA1 LEU 66 HB3 -0.13 -0.11 0.04 -0.04 1.64 1.40 1s3iA1 LEU 66 HG -0.06 -0.02 -0.44 -0.04 1.64 1.09 1s3iA1 LEU 66 HD13 -0.16 0.04 -0.13 -0.04 0.93 0.63 1s3iA1 LEU 66 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.73 1s3iA1 PRO 67 HA -0.02 0.09 0.43 -0.51 4.44 4.43 1s3iA1 PRO 67 HB2 -0.02 0.00 0.04 -0.04 2.28 2.26 1s3iA1 PRO 67 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1s3iA1 PRO 67 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1s3iA1 PRO 67 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1s3iA1 PRO 67 HD2 -0.03 0.04 0.24 -0.04 3.68 3.88 1s3iA1 PRO 67 HD3 -0.02 0.33 0.31 -0.04 3.65 4.22 1s3iA1 GLU 68 H -0.07 0.11 -0.22 -0.55 8.60 7.87 1s3iA1 GLU 68 HA -0.03 0.11 0.45 -0.75 4.29 4.07 1s3iA1 GLU 68 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 1s3iA1 GLU 68 HB3 -0.14 -0.04 0.06 -0.04 1.99 1.82 1s3iA1 GLU 68 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.14 1s3iA1 GLU 68 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1s3iA1 VAL 69 H -0.29 0.16 -0.14 -0.55 8.24 7.42 1s3iA1 VAL 69 HA -0.46 0.08 0.29 -0.75 4.13 3.29 1s3iA1 VAL 69 HB -1.71 0.02 0.09 -0.04 2.12 0.47 1s3iA1 VAL 69 HG13 -1.07 0.01 0.09 -0.04 0.97 -0.04 1s3iA1 VAL 69 HG23 -0.28 0.03 -0.03 -0.04 0.95 0.63 1s3iA1 VAL 70 H -0.09 0.39 -0.25 -0.55 8.24 7.74 1s3iA1 VAL 70 HA 0.06 0.05 0.37 -0.75 4.13 3.85 1s3iA1 VAL 70 HB 0.00 0.09 0.02 -0.04 2.12 2.19 1s3iA1 VAL 70 HG13 0.05 0.01 -0.14 -0.04 0.97 0.84 1s3iA1 VAL 70 HG23 0.00 0.03 -0.13 -0.04 0.95 0.82 1s3iA1 ALA 71 H -0.00 0.41 -0.19 -0.55 8.40 8.06 1s3iA1 ALA 71 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1s3iA1 ALA 71 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1s3iA1 LYS 72 H 0.04 0.51 -0.03 -0.55 8.42 8.39 1s3iA1 LYS 72 HA 0.08 0.05 0.38 -0.75 4.32 4.08 1s3iA1 LYS 72 HB2 0.13 0.01 0.10 -0.04 1.87 2.06 1s3iA1 LYS 72 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.69 1s3iA1 LYS 72 HG2 0.24 0.01 0.01 -0.04 1.46 1.69 1s3iA1 LYS 72 HG3 0.12 -0.01 0.05 -0.04 1.46 1.57 1s3iA1 LYS 72 HD2 0.22 -0.03 -0.11 -0.04 1.69 1.73 1s3iA1 LYS 72 HD3 0.48 -0.01 -0.04 -0.04 1.68 2.07 1s3iA1 LYS 72 HE2 0.15 0.02 -0.01 -0.04 2.99 3.12 1s3iA1 LYS 72 HE3 0.13 -0.06 -0.03 -0.04 2.99 2.99 1s3iA1 TYR 73 H 0.14 0.45 -0.30 -0.55 8.29 8.02 1s3iA1 TYR 73 HA 0.13 0.04 0.36 -0.75 4.56 4.34 1s3iA1 TYR 73 HB2 -0.20 -0.06 0.05 -0.04 3.06 2.81 1s3iA1 TYR 73 HB3 -0.03 0.04 0.13 -0.04 2.98 3.07 1s3iA1 TYR 73 HD2 -0.30 0.01 -0.15 -0.04 7.15 6.68 1s3iA1 TYR 73 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 1s3iA1 GLN 74 H 0.12 0.56 -0.14 -0.55 8.47 8.46 1s3iA1 GLN 74 HA -0.08 0.01 0.39 -0.75 4.36 3.93 1s3iA1 GLN 74 HB2 0.09 0.28 0.21 -0.04 2.15 2.69 1s3iA1 GLN 74 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 1s3iA1 GLN 74 HG2 0.04 -0.07 -0.00 -0.04 2.40 2.33 1s3iA1 GLN 74 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1s3iA1 GLN 74 HE21 0.10 0.03 -0.01 -0.04 6.97 7.05 1s3iA1 GLN 74 HE22 0.08 -0.06 -0.04 -0.04 7.69 7.63 1s3iA1 ALA 75 H -0.01 0.37 -0.37 -0.55 8.40 7.85 1s3iA1 ALA 75 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1s3iA1 ALA 75 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1s3iA1 LEU 76 H -0.12 0.36 -0.48 -0.55 8.37 7.57 1s3iA1 LEU 76 HA 0.02 0.12 0.49 -0.75 4.35 4.22 1s3iA1 LEU 76 HB2 -0.16 -0.02 -0.00 -0.04 1.64 1.41 1s3iA1 LEU 76 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 1s3iA1 LEU 76 HG 0.02 0.14 0.06 -0.04 1.64 1.82 1s3iA1 LEU 76 HD13 0.27 -0.03 -0.14 -0.04 0.93 0.98 1s3iA1 LEU 76 HD23 0.18 0.03 -0.04 -0.04 0.89 1.02 1s3iA1 GLY 77 H -0.11 0.29 -0.17 -0.55 8.43 7.89 1s3iA1 GLY 77 HA2 -0.04 0.05 0.26 -0.51 4.01 3.76 1s3iA1 GLY 77 HA3 -0.02 0.06 0.44 -0.51 4.01 3.98 1s3iA1 ALA 78 H -0.14 0.04 -0.16 -0.55 8.40 7.59 1s3iA1 ALA 78 HA 0.02 0.06 0.29 -0.75 4.34 3.96 1s3iA1 ALA 78 HB3 0.01 0.01 -0.07 -0.04 1.41 1.33 1s3iA1 GLU 79 H 0.06 0.63 0.34 -0.55 8.60 9.08 1s3iA1 GLU 79 HA 0.04 0.06 1.08 -0.75 4.29 4.72 1s3iA1 GLU 79 HB2 0.10 -0.05 0.19 -0.04 2.09 2.29 1s3iA1 GLU 79 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 1s3iA1 GLU 79 HG2 0.08 0.28 0.36 -0.04 2.34 3.01 1s3iA1 GLU 79 HG3 0.14 0.03 0.05 -0.04 2.34 2.52 1s3iA1 LEU 80 H 0.09 0.30 0.25 -0.55 8.37 8.46 1s3iA1 LEU 80 HA 0.14 0.28 0.56 -0.75 4.35 4.57 1s3iA1 LEU 80 HB2 0.09 -0.01 -0.21 -0.04 1.64 1.46 1s3iA1 LEU 80 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.47 1s3iA1 LEU 80 HG 0.03 0.03 -0.09 -0.04 1.64 1.56 1s3iA1 LEU 80 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.57 1s3iA1 LEU 80 HD23 0.04 0.06 -0.16 -0.04 0.89 0.80 1s3iA1 ASN 81 H 0.08 0.72 0.31 -0.55 8.53 9.09 1s3iA1 ASN 81 HA 0.09 0.19 1.07 -0.75 4.76 5.36 1s3iA1 ASN 81 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.94 1s3iA1 ASN 81 HB3 -0.02 -0.06 -0.06 -0.04 2.79 2.62 1s3iA1 ASN 81 HD21 -0.09 0.18 -0.20 -0.04 7.03 6.89 1s3iA1 ASN 81 HD22 -0.09 -0.09 -0.16 -0.04 7.74 7.35 1s3iA1 VAL 82 H 0.05 0.81 0.34 -0.55 8.24 8.89 1s3iA1 VAL 82 HA -0.04 0.19 1.03 -0.75 4.13 4.55 1s3iA1 VAL 82 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1s3iA1 VAL 82 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1s3iA1 VAL 82 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.65 1s3iA1 LEU 83 H -0.05 0.81 0.27 -0.55 8.37 8.86 1s3iA1 LEU 83 HA 0.03 0.40 1.06 -0.75 4.35 5.09 1s3iA1 LEU 83 HB2 -0.09 0.05 0.21 -0.04 1.64 1.76 1s3iA1 LEU 83 HB3 -0.04 -0.13 0.12 -0.04 1.64 1.55 1s3iA1 LEU 83 HG -0.09 0.06 -0.06 -0.04 1.64 1.51 1s3iA1 LEU 83 HD13 -0.11 -0.03 -0.31 -0.04 0.93 0.44 1s3iA1 LEU 83 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.57 1s3iA1 PRO 84 HA 0.30 0.09 0.56 -0.51 4.44 4.87 1s3iA1 PRO 84 HB2 0.46 -0.12 -0.16 -0.04 2.28 2.41 1s3iA1 PRO 84 HB3 0.11 0.08 -0.03 -0.04 2.02 2.14 1s3iA1 PRO 84 HG2 0.17 -0.10 -0.03 -0.04 2.03 2.02 1s3iA1 PRO 84 HG3 0.07 0.11 -0.04 -0.04 2.03 2.13 1s3iA1 PRO 84 HD2 0.10 0.39 0.06 -0.04 3.68 4.18 1s3iA1 PRO 84 HD3 0.07 0.23 -0.29 -0.04 3.65 3.61 1s3iA1 PHE 85 H 0.20 0.23 -0.20 -0.55 8.34 8.02 1s3iA1 PHE 85 HA 0.10 0.11 0.50 -0.75 4.62 4.58 1s3iA1 PHE 85 HB2 0.07 0.36 0.16 -0.04 3.15 3.70 1s3iA1 PHE 85 HB3 0.15 -0.24 -0.06 -0.04 3.06 2.86 1s3iA1 PHE 85 HD2 0.08 -0.10 0.12 -0.04 7.28 7.34 1s3iA1 PHE 85 HE2 0.03 0.02 0.08 -0.04 7.38 7.46 1s3iA1 PHE 85 HZ 0.00 0.05 0.05 -0.04 7.32 7.38 1s3iA1 CYS 86 H 0.05 0.26 0.04 -0.55 8.50 8.30 1s3iA1 CYS 86 HA -0.30 0.10 0.59 -0.75 4.58 4.22 1s3iA1 CYS 86 HB2 -0.02 0.08 -0.21 -0.04 2.97 2.78 1s3iA1 CYS 86 HB3 -0.08 0.08 0.11 -0.04 2.97 3.04 1s3iA1 SER 87 H -0.07 0.08 0.02 -0.55 8.46 7.94 1s3iA1 SER 87 HA 0.11 0.04 0.36 -0.75 4.49 4.25 1s3iA1 SER 87 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 1s3iA1 SER 87 HB3 0.02 -0.00 0.09 -0.04 3.93 4.00 1s3iA1 GLN 88 H -0.02 1.66 1.09 -0.55 8.47 10.65 1s3iA1 GLN 88 HA 0.10 0.13 0.88 -0.75 4.36 4.72 1s3iA1 GLN 88 HB2 0.08 -0.07 0.09 -0.04 2.15 2.21 1s3iA1 GLN 88 HB3 0.06 -0.03 -0.12 -0.04 2.02 1.88 1s3iA1 GLN 88 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 1s3iA1 GLN 88 HG3 -0.12 -0.01 -0.54 -0.04 2.39 1.68 1s3iA1 GLN 88 HE21 0.32 -0.17 -0.03 -0.04 6.97 7.05 1s3iA1 GLN 88 HE22 0.08 0.08 -0.11 -0.04 7.69 7.70 1s3iA1 PHE 89 H 0.17 0.12 0.09 -0.55 8.34 8.16 1s3iA1 PHE 89 HA -0.11 0.13 0.65 -0.75 4.62 4.53 1s3iA1 PHE 89 HB2 -0.03 -0.06 0.09 -0.04 3.15 3.11 1s3iA1 PHE 89 HB3 -0.06 -0.03 0.01 -0.04 3.06 2.95 1s3iA1 PHE 89 HD2 -0.03 -0.07 -0.13 -0.04 7.28 7.02 1s3iA1 PHE 89 HE2 0.00 -0.06 -0.05 -0.04 7.38 7.23 1s3iA1 PHE 89 HZ 0.01 0.18 -0.27 -0.04 7.32 7.20 1s3iA1 ILE 90 H -0.51 0.23 0.17 -0.55 8.25 7.59 1s3iA1 ILE 90 HA -0.93 0.06 0.54 -0.75 4.18 3.09 1s3iA1 ILE 90 HB -0.58 -0.01 0.05 -0.04 1.89 1.31 1s3iA1 ILE 90 HG12 -0.52 0.09 0.05 -0.04 1.49 1.07 1s3iA1 ILE 90 HG13 -0.60 0.03 -0.02 -0.04 1.21 0.58 1s3iA1 ILE 90 HG23 -0.85 0.03 -0.09 -0.04 0.93 -0.02 1s3iA1 ILE 90 HD13 -1.45 -0.01 -0.12 -0.04 0.88 -0.74 1s3iA1 PRO 91 HA -0.02 0.12 0.51 -0.51 4.44 4.55 1s3iA1 PRO 91 HB2 -0.02 -0.09 0.01 -0.04 2.28 2.14 1s3iA1 PRO 91 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1s3iA1 PRO 91 HG2 0.22 0.08 0.04 -0.04 2.03 2.33 1s3iA1 PRO 91 HG3 0.12 0.06 -0.08 -0.04 2.03 2.08 1s3iA1 PRO 91 HD2 -0.22 0.11 0.17 -0.04 3.68 3.70 1s3iA1 PRO 91 HD3 -0.17 0.19 0.20 -0.04 3.65 3.83 1s3iA1 MET 92 H -0.01 0.21 0.15 -0.55 8.47 8.27 1s3iA1 MET 92 HA -0.09 0.11 0.32 -0.75 4.52 4.10 1s3iA1 MET 92 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 1s3iA1 MET 92 HB3 -0.00 0.06 0.03 -0.04 2.03 2.08 1s3iA1 MET 92 HG2 0.08 -0.01 0.07 -0.04 2.63 2.73 1s3iA1 MET 92 HG3 0.07 0.03 0.03 -0.04 2.56 2.64 1s3iA1 MET 92 HE3 -0.07 0.04 -0.10 -0.04 2.10 1.93 1s3iA1 GLU 93 H -0.03 0.01 -0.30 -0.55 8.60 7.73 1s3iA1 GLU 93 HA -0.01 0.16 0.47 -0.75 4.29 4.15 1s3iA1 GLU 93 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.94 1s3iA1 GLU 93 HB3 0.00 0.10 -0.01 -0.04 1.99 2.04 1s3iA1 GLU 93 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1s3iA1 GLU 93 HG3 0.00 0.08 -0.01 -0.04 2.34 2.37 1s3iA1 VAL 94 H -0.14 0.18 -0.34 -0.55 8.24 7.39 1s3iA1 VAL 94 HA -0.36 0.17 0.59 -0.75 4.13 3.77 1s3iA1 VAL 94 HB -0.40 0.11 0.04 -0.04 2.12 1.83 1s3iA1 VAL 94 HG13 -1.12 0.01 -0.18 -0.04 0.97 -0.36 1s3iA1 VAL 94 HG23 -0.13 -0.03 -0.06 -0.04 0.95 0.68 1s3iA1 ILE 95 H -0.21 0.33 -0.04 -0.55 8.25 7.78 1s3iA1 ILE 95 HA -0.16 0.03 0.24 -0.75 4.18 3.53 1s3iA1 ILE 95 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 1s3iA1 ILE 95 HG12 -0.30 0.07 -0.25 -0.04 1.49 0.97 1s3iA1 ILE 95 HG13 -0.29 0.01 -0.19 -0.04 1.21 0.70 1s3iA1 ILE 95 HG23 -0.06 0.00 -0.25 -0.04 0.93 0.58 1s3iA1 ILE 95 HD13 -0.29 -0.01 -0.09 -0.04 0.88 0.45 1s3iA1 ASN 96 H -0.05 0.36 -0.31 -0.55 8.53 7.98 1s3iA1 ASN 96 HA 0.01 0.11 0.47 -0.75 4.76 4.59 1s3iA1 ASN 96 HB2 -0.00 0.04 0.01 -0.04 2.88 2.88 1s3iA1 ASN 96 HB3 0.00 0.01 0.02 -0.04 2.79 2.78 1s3iA1 ASN 96 HD21 0.00 -0.14 -0.03 -0.04 7.03 6.82 1s3iA1 ASN 96 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1s3iA1 ALA 97 H 0.00 0.05 -0.58 -0.55 8.40 7.33 1s3iA1 ALA 97 HA 0.06 -0.08 0.27 -0.75 4.34 3.84 1s3iA1 ALA 97 HB3 0.21 0.07 0.09 -0.04 1.41 1.74 1s3iA1 PRO 98 HA 0.05 0.15 0.46 -0.51 4.44 4.60 1s3iA1 PRO 98 HB2 0.11 0.00 -0.32 -0.04 2.28 2.03 1s3iA1 PRO 98 HB3 0.10 -0.01 -0.54 -0.04 2.02 1.52 1s3iA1 PRO 98 HG2 0.12 0.11 -0.19 -0.04 2.03 2.02 1s3iA1 PRO 98 HG3 0.22 -0.05 -0.23 -0.04 2.03 1.94 1s3iA1 PRO 98 HD2 0.07 0.16 -0.36 -0.04 3.68 3.50 1s3iA1 PRO 98 HD3 0.11 0.22 -0.16 -0.04 3.65 3.79 1s3iA1 ARG 99 H -0.02 0.14 0.26 -0.55 8.46 8.29 1s3iA1 ARG 99 HA -0.05 0.10 0.56 -0.75 4.34 4.19 1s3iA1 ARG 99 HB2 -0.24 -0.01 0.08 -0.04 1.90 1.69 1s3iA1 ARG 99 HB3 -0.09 -0.02 0.18 -0.04 1.80 1.82 1s3iA1 ARG 99 HG2 -0.08 0.00 0.22 -0.04 1.67 1.77 1s3iA1 ARG 99 HG3 -0.21 0.09 0.24 -0.04 1.67 1.74 1s3iA1 ARG 99 HD2 -0.09 -0.02 0.07 -0.04 3.22 3.14 1s3iA1 ARG 99 HD3 -0.31 0.03 0.05 -0.04 3.22 2.95 1s3iA1 HIS 100 H 0.06 0.50 0.04 -0.55 8.41 8.47 1s3iA1 HIS 100 HA 0.09 0.14 0.82 -0.75 4.63 4.93 1s3iA1 HIS 100 HB2 0.11 0.21 0.17 -0.04 3.26 3.71 1s3iA1 HIS 100 HB3 0.25 -0.08 0.14 -0.04 3.20 3.47 1s3iA1 HIS 100 HD2 0.06 -0.04 -0.07 -0.04 6.97 6.88 1s3iA1 HIS 100 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 1s3iA1 GLY 101 H 0.12 0.25 -0.53 -0.55 8.43 7.73 1s3iA1 GLY 101 HA2 0.10 0.20 0.28 -0.51 4.01 4.08 1s3iA1 GLY 101 HA3 0.21 -0.01 0.47 -0.51 4.01 4.17 1s3iA1 SER 102 H 0.16 0.17 0.27 -0.55 8.46 8.52 1s3iA1 SER 102 HA 0.02 0.23 1.09 -0.75 4.49 5.07 1s3iA1 SER 102 HB2 -0.06 -0.13 0.08 -0.04 3.95 3.80 1s3iA1 SER 102 HB3 -0.09 -0.03 0.00 -0.04 3.93 3.78 1s3iA1 ILE 103 H -0.10 0.67 0.38 -0.55 8.25 8.66 1s3iA1 ILE 103 HA -0.29 0.32 1.21 -0.75 4.18 4.67 1s3iA1 ILE 103 HB -0.37 -0.05 -0.02 -0.04 1.89 1.41 1s3iA1 ILE 103 HG12 -0.16 0.13 0.10 -0.04 1.49 1.52 1s3iA1 ILE 103 HG13 -0.16 -0.13 -0.08 -0.04 1.21 0.80 1s3iA1 ILE 103 HG23 -0.71 0.02 -0.24 -0.04 0.93 -0.05 1s3iA1 ILE 103 HD13 -0.24 0.01 -0.14 -0.04 0.88 0.47 1s3iA1 ILE 104 H -0.52 0.54 0.36 -0.55 8.25 8.08 1s3iA1 ILE 104 HA -0.14 0.31 1.02 -0.75 4.18 4.61 1s3iA1 ILE 104 HB -1.47 -0.03 0.04 -0.04 1.89 0.40 1s3iA1 ILE 104 HG12 -0.22 0.05 -0.14 -0.04 1.49 1.14 1s3iA1 ILE 104 HG13 -0.40 -0.01 -0.28 -0.04 1.21 0.48 1s3iA1 ILE 104 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1s3iA1 ILE 104 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.60 1s3iA1 TYR 105 H 0.17 0.44 0.34 -0.55 8.29 8.68 1s3iA1 TYR 105 HA 0.11 0.24 1.04 -0.75 4.56 5.19 1s3iA1 TYR 105 HB2 0.12 -0.02 0.10 -0.04 3.06 3.21 1s3iA1 TYR 105 HB3 0.15 0.08 0.29 -0.04 2.98 3.45 1s3iA1 TYR 105 HD2 -0.13 0.08 -0.04 -0.04 7.15 7.01 1s3iA1 TYR 105 HE2 -0.59 -0.06 -0.01 -0.04 6.85 6.14 1s3iA1 HIS 106 H -0.43 0.48 0.34 -0.55 8.41 8.25 1s3iA1 HIS 106 HA -0.19 0.12 0.81 -0.75 4.63 4.62 1s3iA1 HIS 106 HB2 0.31 0.02 -0.20 -0.04 3.26 3.35 1s3iA1 HIS 106 HB3 0.12 0.04 0.13 -0.04 3.20 3.44 1s3iA1 HIS 106 HD2 0.01 -0.11 -0.21 -0.04 6.97 6.61 1s3iA1 HIS 106 HE1 0.09 0.20 0.15 -0.04 7.75 8.14 1s3iA1 PRO 107 HA -0.05 0.12 0.55 -0.51 4.44 4.55 1s3iA1 PRO 107 HB2 -0.01 -0.02 0.25 -0.04 2.28 2.46 1s3iA1 PRO 107 HB3 0.08 0.01 0.11 -0.04 2.02 2.19 1s3iA1 PRO 107 HG2 -0.26 -0.11 0.08 -0.04 2.03 1.70 1s3iA1 PRO 107 HG3 -0.18 0.01 0.11 -0.04 2.03 1.92 1s3iA1 PRO 107 HD2 -0.81 0.14 0.16 -0.04 3.68 3.12 1s3iA1 PRO 107 HD3 -0.38 0.17 0.20 -0.04 3.65 3.60 1s3iA1 SER 108 H 0.17 0.34 -0.32 -0.55 8.46 8.10 1s3iA1 SER 108 HA 0.14 0.14 0.36 -0.75 4.49 4.37 1s3iA1 SER 108 HB2 0.27 -0.06 -0.01 -0.04 3.95 4.11 1s3iA1 SER 108 HB3 0.17 -0.10 -0.22 -0.04 3.93 3.74 1s3iA1 LEU 109 H 0.11 0.14 -0.11 -0.55 8.37 7.96 1s3iA1 LEU 109 HA 0.02 0.11 0.52 -0.75 4.35 4.25 1s3iA1 LEU 109 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 1s3iA1 LEU 109 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.61 1s3iA1 LEU 109 HG 0.03 -0.10 -0.41 -0.04 1.64 1.13 1s3iA1 LEU 109 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1s3iA1 LEU 109 HD23 -0.03 0.03 -0.26 -0.04 0.89 0.59 1s3iA1 LEU 110 H 0.01 0.23 -0.07 -0.55 8.37 8.00 1s3iA1 LEU 110 HA -0.08 0.06 0.28 -0.75 4.35 3.86 1s3iA1 LEU 110 HB2 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1s3iA1 LEU 110 HB3 -0.20 0.06 -0.07 -0.04 1.64 1.40 1s3iA1 LEU 110 HG -0.10 0.04 -0.12 -0.04 1.64 1.42 1s3iA1 LEU 110 HD13 -0.55 -0.01 -0.13 -0.04 0.93 0.20 1s3iA1 LEU 110 HD23 -0.46 0.06 -0.24 -0.04 0.89 0.21 1s3iA1 PRO 111 HA -0.12 0.06 0.23 -0.51 4.44 4.10 1s3iA1 PRO 111 HB2 -0.07 -0.10 0.06 -0.04 2.28 2.13 1s3iA1 PRO 111 HB3 -0.08 0.02 0.03 -0.04 2.02 1.95 1s3iA1 PRO 111 HG2 -0.05 0.02 -0.37 -0.04 2.03 1.58 1s3iA1 PRO 111 HG3 -0.04 0.19 0.04 -0.04 2.03 2.17 1s3iA1 PRO 111 HD2 -0.05 0.08 0.01 -0.04 3.68 3.68 1s3iA1 PRO 111 HD3 -0.04 0.06 0.39 -0.04 3.65 4.03 1s3iA1 ARG 112 H -0.07 0.49 0.15 -0.55 8.46 8.48 1s3iA1 ARG 112 HA -0.16 -0.04 0.77 -0.75 4.34 4.16 1s3iA1 ARG 112 HB2 -0.12 0.06 0.14 -0.04 1.90 1.94 1s3iA1 ARG 112 HB3 -0.18 -0.05 0.01 -0.04 1.80 1.53 1s3iA1 ARG 112 HG2 -0.85 -0.08 -0.00 -0.04 1.67 0.71 1s3iA1 ARG 112 HG3 -0.24 0.08 0.09 -0.04 1.67 1.56 1s3iA1 ARG 112 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.09 1s3iA1 ARG 112 HD3 -0.11 0.00 0.02 -0.04 3.22 3.09 1s3iA1 HIS 113 H -0.18 0.06 0.11 -0.55 8.41 7.85 1s3iA1 HIS 113 HA -0.01 -0.01 0.18 -0.75 4.63 4.04 1s3iA1 HIS 113 HB2 0.12 0.11 -0.13 -0.04 3.26 3.32 1s3iA1 HIS 113 HB3 0.12 -0.12 0.05 -0.04 3.20 3.20 1s3iA1 HIS 113 HD2 0.08 -0.01 -0.10 -0.04 6.97 6.89 1s3iA1 HIS 113 HE1 0.24 0.04 -0.15 -0.04 7.75 7.84 1s3iA1 ARG 114 H 0.03 0.52 -0.01 -0.55 8.46 8.45 1s3iA1 ARG 114 HA -0.04 0.06 0.58 -0.75 4.34 4.19 1s3iA1 ARG 114 HB2 0.14 0.01 0.21 -0.04 1.90 2.22 1s3iA1 ARG 114 HB3 0.11 -0.08 0.02 -0.04 1.80 1.81 1s3iA1 ARG 114 HG2 -0.18 0.05 0.08 -0.04 1.67 1.59 1s3iA1 ARG 114 HG3 -0.07 0.15 0.03 -0.04 1.67 1.75 1s3iA1 ARG 114 HD2 -0.02 -0.12 -0.08 -0.04 3.22 2.96 1s3iA1 ARG 114 HD3 -0.07 0.11 -0.09 -0.04 3.22 3.13 1s3iA1 GLY 115 H 0.25 0.12 0.09 -0.55 8.43 8.34 1s3iA1 GLY 115 HA2 0.32 -0.01 0.29 -0.51 4.01 4.10 1s3iA1 GLY 115 HA3 0.02 0.32 0.90 -0.51 4.01 4.74 1s3iA1 ALA 116 H 0.11 0.17 0.10 -0.55 8.40 8.23 1s3iA1 ALA 116 HA 0.13 0.20 0.49 -0.75 4.34 4.41 1s3iA1 ALA 116 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1s3iA1 SER 117 H 0.12 0.19 -0.14 -0.55 8.46 8.08 1s3iA1 SER 117 HA -0.05 0.22 0.90 -0.75 4.49 4.80 1s3iA1 SER 117 HB2 0.15 0.19 0.18 -0.04 3.95 4.43 1s3iA1 SER 117 HB3 -0.14 0.06 0.26 -0.04 3.93 4.07 1s3iA1 ALA 118 H -0.04 0.26 -0.32 -0.55 8.40 7.75 1s3iA1 ALA 118 HA 0.08 0.06 0.17 -0.75 4.34 3.89 1s3iA1 ALA 118 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.33 1s3iA1 ILE 119 H -0.13 0.05 -0.15 -0.55 8.25 7.47 1s3iA1 ILE 119 HA -0.07 0.17 0.50 -0.75 4.18 4.03 1s3iA1 ILE 119 HB -0.16 -0.05 0.09 -0.04 1.89 1.73 1s3iA1 ILE 119 HG12 0.01 0.14 0.11 -0.04 1.49 1.70 1s3iA1 ILE 119 HG13 -0.12 -0.06 0.11 -0.04 1.21 1.10 1s3iA1 ILE 119 HG23 -0.04 0.01 0.00 -0.04 0.93 0.86 1s3iA1 ILE 119 HD13 -0.14 -0.01 0.06 -0.04 0.88 0.75 1s3iA1 ASN 120 H -0.22 0.03 -0.21 -0.55 8.53 7.57 1s3iA1 ASN 120 HA -0.37 0.14 0.50 -0.75 4.76 4.27 1s3iA1 ASN 120 HB2 -0.55 0.09 0.24 -0.04 2.88 2.63 1s3iA1 ASN 120 HB3 -0.81 0.08 0.14 -0.04 2.79 2.16 1s3iA1 ASN 120 HD21 -0.27 0.15 0.21 -0.04 7.03 7.08 1s3iA1 ASN 120 HD22 -0.47 0.39 0.41 -0.04 7.74 8.03 1s3iA1 TRP 121 H -0.23 0.44 -0.11 -0.55 7.97 7.51 1s3iA1 TRP 121 HA -0.40 0.01 0.38 -0.75 4.62 3.86 1s3iA1 TRP 121 HB2 -0.51 0.07 0.01 -0.04 3.23 2.76 1s3iA1 TRP 121 HB3 -0.46 -0.02 -0.03 -0.04 3.23 2.68 1s3iA1 TRP 121 HD1 -0.20 0.02 -0.18 -0.04 7.22 6.82 1s3iA1 TRP 121 HE1 -0.15 0.29 -0.06 -0.04 10.20 10.25 1s3iA1 TRP 121 HE3 -0.68 -0.04 -0.01 -0.04 7.59 6.83 1s3iA1 TRP 121 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.31 1s3iA1 TRP 121 HZ3 0.08 0.01 -0.05 -0.04 7.13 7.13 1s3iA1 TRP 121 HH2 0.19 0.02 -0.02 -0.04 7.19 7.34 1s3iA1 THR 122 H -0.35 0.55 -0.16 -0.55 8.28 7.77 1s3iA1 THR 122 HA 0.05 -0.01 0.50 -0.75 4.39 4.18 1s3iA1 THR 122 HB -0.08 0.25 0.18 -0.04 4.32 4.63 1s3iA1 THR 122 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 1s3iA1 LEU 123 H -0.18 0.42 -0.29 -0.55 8.37 7.78 1s3iA1 LEU 123 HA -0.05 0.07 0.35 -0.75 4.35 3.97 1s3iA1 LEU 123 HB2 -0.20 0.15 0.18 -0.04 1.64 1.73 1s3iA1 LEU 123 HB3 -0.19 0.02 -0.07 -0.04 1.64 1.35 1s3iA1 LEU 123 HG -0.11 0.13 -0.23 -0.04 1.64 1.38 1s3iA1 LEU 123 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1s3iA1 LEU 123 HD23 -0.10 -0.01 -0.38 -0.04 0.89 0.36 1s3iA1 ILE 124 H -0.28 0.59 0.17 -0.55 8.25 8.18 1s3iA1 ILE 124 HA -0.11 0.11 0.18 -0.75 4.18 3.61 1s3iA1 ILE 124 HB -0.44 -0.03 0.10 -0.04 1.89 1.48 1s3iA1 ILE 124 HG12 -0.79 -0.04 0.02 -0.04 1.49 0.63 1s3iA1 ILE 124 HG13 -0.66 0.02 0.06 -0.04 1.21 0.59 1s3iA1 ILE 124 HG23 0.24 -0.02 -0.16 -0.04 0.93 0.95 1s3iA1 ILE 124 HD13 -1.65 -0.03 -0.16 -0.04 0.88 -1.00 1s3iA1 HIS 125 H 0.10 0.45 -0.28 -0.55 8.41 8.13 1s3iA1 HIS 125 HA 0.14 0.09 0.53 -0.75 4.63 4.63 1s3iA1 HIS 125 HB2 0.23 0.19 0.08 -0.04 3.26 3.72 1s3iA1 HIS 125 HB3 0.15 -0.06 0.08 -0.04 3.20 3.32 1s3iA1 HIS 125 HD2 0.27 0.05 -0.18 -0.04 6.97 7.06 1s3iA1 HIS 125 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1s3iA1 GLY 126 H 0.09 0.29 -0.58 -0.55 8.43 7.68 1s3iA1 GLY 126 HA2 0.05 0.09 0.24 -0.51 4.01 3.87 1s3iA1 GLY 126 HA3 0.08 -0.04 0.31 -0.51 4.01 3.85 1s3iA1 ASP 127 H 0.13 0.32 -0.12 -0.55 8.40 8.17 1s3iA1 ASP 127 HA 0.08 -0.05 0.41 -0.75 4.63 4.31 1s3iA1 ASP 127 HB2 0.10 0.03 0.08 -0.04 2.71 2.88 1s3iA1 ASP 127 HB3 0.09 0.06 0.10 -0.04 2.70 2.90 1s3iA1 LYS 128 H 0.03 0.08 0.24 -0.55 8.42 8.22 1s3iA1 LYS 128 HA 0.02 0.16 0.55 -0.75 4.32 4.30 1s3iA1 LYS 128 HB2 0.01 -0.03 0.09 -0.04 1.87 1.89 1s3iA1 LYS 128 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1s3iA1 LYS 128 HG2 0.02 0.01 0.08 -0.04 1.46 1.52 1s3iA1 LYS 128 HG3 0.02 0.07 0.17 -0.04 1.46 1.68 1s3iA1 LYS 128 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 1s3iA1 LYS 128 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1s3iA1 LYS 128 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1s3iA1 LYS 128 HE3 0.01 0.05 0.04 -0.04 2.99 3.06 1s3iA1 LYS 129 H 0.02 0.10 -0.14 -0.55 8.42 7.86 1s3iA1 LYS 129 HA -0.03 0.16 0.95 -0.75 4.32 4.65 1s3iA1 LYS 129 HB2 0.00 -0.08 0.06 -0.04 1.87 1.82 1s3iA1 LYS 129 HB3 -0.01 0.07 -0.07 -0.04 1.79 1.74 1s3iA1 LYS 129 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.35 1s3iA1 LYS 129 HG3 -0.02 0.01 -0.17 -0.04 1.46 1.24 1s3iA1 LYS 129 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 1s3iA1 LYS 129 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1s3iA1 LYS 129 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 1s3iA1 LYS 129 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1s3iA1 GLY 130 H -0.06 0.62 0.28 -0.55 8.43 8.72 1s3iA1 GLY 130 HA2 0.05 0.17 0.79 -0.51 4.01 4.51 1s3iA1 GLY 130 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 1s3iA1 GLY 131 H 0.11 0.26 0.11 -0.55 8.43 8.36 1s3iA1 GLY 131 HA2 0.21 0.04 0.35 -0.51 4.01 4.10 1s3iA1 GLY 131 HA3 0.04 0.15 0.47 -0.51 4.01 4.15 1s3iA1 PHE 132 H -0.13 0.51 0.28 -0.55 8.34 8.45 1s3iA1 PHE 132 HA 0.00 0.20 0.95 -0.75 4.62 5.01 1s3iA1 PHE 132 HB2 -0.17 -0.01 0.03 -0.04 3.15 2.96 1s3iA1 PHE 132 HB3 0.18 -0.06 -0.17 -0.04 3.06 2.97 1s3iA1 PHE 132 HD2 0.13 0.02 -0.34 -0.04 7.28 7.05 1s3iA1 PHE 132 HE2 -0.04 -0.02 -0.29 -0.04 7.38 6.99 1s3iA1 PHE 132 HZ 0.03 0.04 -0.13 -0.04 7.32 7.21 1s3iA1 THR 133 H 0.16 0.67 0.51 -0.55 8.28 9.07 1s3iA1 THR 133 HA 0.09 0.19 1.17 -0.75 4.39 5.08 1s3iA1 THR 133 HB 0.17 -0.05 0.17 -0.04 4.32 4.57 1s3iA1 THR 133 HG23 0.11 0.00 -0.11 -0.04 1.22 1.18 1s3iA1 ILE 134 H 0.17 0.71 0.39 -0.55 8.25 8.97 1s3iA1 ILE 134 HA 0.11 0.36 1.02 -0.75 4.18 4.92 1s3iA1 ILE 134 HB 0.03 -0.13 0.17 -0.04 1.89 1.91 1s3iA1 ILE 134 HG12 0.38 -0.05 -0.20 -0.04 1.49 1.58 1s3iA1 ILE 134 HG13 0.14 0.08 -0.28 -0.04 1.21 1.11 1s3iA1 ILE 134 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.63 1s3iA1 ILE 134 HD13 0.26 0.03 -0.08 -0.04 0.88 1.05 1s3iA1 PHE 135 H -0.22 0.47 0.30 -0.55 8.34 8.34 1s3iA1 PHE 135 HA -0.13 0.12 0.99 -0.75 4.62 4.84 1s3iA1 PHE 135 HB2 0.05 0.29 -0.36 -0.04 3.15 3.09 1s3iA1 PHE 135 HB3 0.00 -0.06 -0.39 -0.04 3.06 2.58 1s3iA1 PHE 135 HD2 0.04 0.17 -0.37 -0.04 7.28 7.08 1s3iA1 PHE 135 HE2 0.04 -0.06 -0.15 -0.04 7.38 7.16 1s3iA1 PHE 135 HZ 0.03 -0.09 -0.04 -0.04 7.32 7.18 1s3iA1 TRP 136 H 0.31 0.66 0.13 -0.55 7.97 8.53 1s3iA1 TRP 136 HA -0.03 0.23 0.82 -0.75 4.62 4.89 1s3iA1 TRP 136 HB2 0.09 -0.17 0.11 -0.04 3.23 3.21 1s3iA1 TRP 136 HB3 0.04 0.07 0.06 -0.04 3.23 3.36 1s3iA1 TRP 136 HD1 0.08 0.06 -0.22 -0.04 7.22 7.10 1s3iA1 TRP 136 HE1 0.04 0.46 0.16 -0.04 10.20 10.82 1s3iA1 TRP 136 HE3 0.02 -0.00 0.02 -0.04 7.59 7.58 1s3iA1 TRP 136 HZ2 0.01 0.09 -0.13 -0.04 7.44 7.37 1s3iA1 TRP 136 HZ3 0.04 0.39 0.07 -0.04 7.13 7.59 1s3iA1 TRP 136 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.09 1s3iA1 ALA 137 H 0.05 0.69 0.34 -0.55 8.40 8.93 1s3iA1 ALA 137 HA 0.15 -0.09 0.42 -0.75 4.34 4.07 1s3iA1 ALA 137 HB3 -0.09 0.00 0.04 -0.04 1.41 1.32 1s3iA1 ASP 138 H 0.21 0.03 0.19 -0.55 8.40 8.29 1s3iA1 ASP 138 HA 0.08 0.25 0.48 -0.75 4.63 4.68 1s3iA1 ASP 138 HB2 0.07 -0.05 0.17 -0.04 2.71 2.86 1s3iA1 ASP 138 HB3 0.11 0.14 -0.00 -0.04 2.70 2.90 1s3iA1 ASP 139 H 0.08 0.16 0.10 -0.55 8.40 8.19 1s3iA1 ASP 139 HA 0.21 0.17 0.46 -0.75 4.63 4.72 1s3iA1 ASP 139 HB2 0.10 0.00 0.13 -0.04 2.71 2.90 1s3iA1 ASP 139 HB3 0.08 0.00 0.07 -0.04 2.70 2.82 1s3iA1 GLY 140 H 0.12 -0.05 -0.41 -0.55 8.43 7.55 1s3iA1 GLY 140 HA2 0.03 0.19 0.69 -0.51 4.01 4.41 1s3iA1 GLY 140 HA3 0.05 0.02 0.20 -0.51 4.01 3.77 1s3iA1 LEU 141 H -0.01 0.21 0.04 -0.55 8.37 8.06 1s3iA1 LEU 141 HA 0.23 0.14 0.66 -0.75 4.35 4.62 1s3iA1 LEU 141 HB2 -0.08 0.02 0.01 -0.04 1.64 1.55 1s3iA1 LEU 141 HB3 -0.07 0.02 0.12 -0.04 1.64 1.67 1s3iA1 LEU 141 HG -0.03 0.00 -0.04 -0.04 1.64 1.52 1s3iA1 LEU 141 HD13 0.14 -0.00 -0.18 -0.04 0.93 0.84 1s3iA1 LEU 141 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 1s3iA1 ASP 142 H 0.20 0.22 0.10 -0.55 8.40 8.37 1s3iA1 ASP 142 HA -0.34 0.06 0.25 -0.75 4.63 3.84 1s3iA1 ASP 142 HB2 -0.10 0.08 -0.03 -0.04 2.71 2.62 1s3iA1 ASP 142 HB3 -0.48 0.09 0.17 -0.04 2.70 2.44 1s3iA1 THR 143 H -0.02 -0.01 -0.51 -0.55 8.28 7.19 1s3iA1 THR 143 HA -0.14 0.30 0.80 -0.75 4.39 4.59 1s3iA1 THR 143 HB -0.02 0.03 -0.04 -0.04 4.32 4.24 1s3iA1 THR 143 HG23 -0.05 0.07 -0.17 -0.04 1.22 1.03 1s3iA1 GLY 144 H -0.02 -0.07 -0.15 -0.55 8.43 7.64 1s3iA1 GLY 144 HA2 0.14 -0.05 0.21 -0.51 4.01 3.79 1s3iA1 GLY 144 HA3 0.37 0.39 0.29 -0.51 4.01 4.54 1s3iA1 ASP 145 H 0.21 0.08 0.09 -0.55 8.40 8.24 1s3iA1 ASP 145 HA 0.13 -0.03 0.26 -0.75 4.63 4.24 1s3iA1 ASP 145 HB2 0.28 0.02 0.05 -0.04 2.71 3.02 1s3iA1 ASP 145 HB3 0.18 -0.01 -0.21 -0.04 2.70 2.62 1s3iA1 LEU 146 H 0.13 0.50 0.16 -0.55 8.37 8.62 1s3iA1 LEU 146 HA 0.19 0.05 0.55 -0.75 4.35 4.39 1s3iA1 LEU 146 HB2 0.09 -0.02 0.02 -0.04 1.64 1.70 1s3iA1 LEU 146 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.63 1s3iA1 LEU 146 HG 0.03 0.07 0.03 -0.04 1.64 1.73 1s3iA1 LEU 146 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1s3iA1 LEU 146 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1s3iA1 LEU 147 H 0.07 0.68 0.46 -0.55 8.37 9.03 1s3iA1 LEU 147 HA 0.21 0.34 0.78 -0.75 4.35 4.93 1s3iA1 LEU 147 HB2 -0.67 -0.07 -0.07 -0.04 1.64 0.79 1s3iA1 LEU 147 HB3 -0.21 -0.12 0.04 -0.04 1.64 1.31 1s3iA1 LEU 147 HG 0.08 0.30 0.02 -0.04 1.64 2.00 1s3iA1 LEU 147 HD13 -1.08 -0.02 -0.09 -0.04 0.93 -0.30 1s3iA1 LEU 147 HD23 -0.06 -0.04 -0.18 -0.04 0.89 0.58 1s3iA1 LEU 148 H 0.02 0.31 0.36 -0.55 8.37 8.51 1s3iA1 LEU 148 HA 0.03 0.18 0.59 -0.75 4.35 4.40 1s3iA1 LEU 148 HB2 0.03 -0.01 0.16 -0.04 1.64 1.79 1s3iA1 LEU 148 HB3 0.03 0.13 -0.06 -0.04 1.64 1.70 1s3iA1 LEU 148 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 1s3iA1 LEU 148 HD13 0.17 -0.01 -0.23 -0.04 0.93 0.82 1s3iA1 LEU 148 HD23 0.04 0.04 -0.08 -0.04 0.89 0.84 1s3iA1 GLN 149 H -0.02 0.35 0.25 -0.55 8.47 8.50 1s3iA1 GLN 149 HA -0.15 0.25 1.04 -0.75 4.36 4.74 1s3iA1 GLN 149 HB2 -0.01 -0.02 -0.24 -0.04 2.15 1.84 1s3iA1 GLN 149 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 1s3iA1 GLN 149 HG2 -0.07 -0.07 -0.06 -0.04 2.40 2.16 1s3iA1 GLN 149 HG3 -0.05 0.13 0.12 -0.04 2.39 2.55 1s3iA1 GLN 149 HE21 -0.01 0.47 -0.01 -0.04 6.97 7.38 1s3iA1 GLN 149 HE22 0.00 -0.08 0.04 -0.04 7.69 7.61 1s3iA1 LYS 150 H -0.49 0.57 0.31 -0.55 8.42 8.26 1s3iA1 LYS 150 HA -0.11 0.09 0.70 -0.75 4.32 4.24 1s3iA1 LYS 150 HB2 -0.93 -0.05 -0.13 -0.04 1.87 0.72 1s3iA1 LYS 150 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.69 1s3iA1 LYS 150 HG2 -0.01 0.02 0.20 -0.04 1.46 1.63 1s3iA1 LYS 150 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.33 1s3iA1 LYS 150 HD2 0.10 -0.00 -0.01 -0.04 1.69 1.74 1s3iA1 LYS 150 HD3 0.18 -0.03 -0.06 -0.04 1.68 1.73 1s3iA1 LYS 150 HE2 0.35 0.07 -0.03 -0.04 2.99 3.33 1s3iA1 LYS 150 HE3 0.12 -0.01 0.05 -0.04 2.99 3.11 1s3iA1 GLU 151 H -0.02 0.14 0.15 -0.55 8.60 8.32 1s3iA1 GLU 151 HA -0.08 0.28 1.17 -0.75 4.29 4.91 1s3iA1 GLU 151 HB2 -0.07 0.07 0.17 -0.04 2.09 2.22 1s3iA1 GLU 151 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.83 1s3iA1 GLU 151 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 1s3iA1 GLU 151 HG3 -0.06 -0.02 -0.18 -0.04 2.34 2.05 1s3iA1 CYS 152 H -0.21 0.60 0.28 -0.55 8.50 8.62 1s3iA1 CYS 152 HA -0.31 0.08 0.63 -0.75 4.58 4.22 1s3iA1 CYS 152 HB2 -1.86 0.09 -0.21 -0.04 2.97 0.94 1s3iA1 CYS 152 HB3 -0.75 -0.07 -0.23 -0.04 2.97 1.88 1s3iA1 GLU 153 H -0.13 0.13 0.13 -0.55 8.60 8.18 1s3iA1 GLU 153 HA -0.06 0.17 0.74 -0.75 4.29 4.39 1s3iA1 GLU 153 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.07 1s3iA1 GLU 153 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 1s3iA1 GLU 153 HG2 -0.02 0.05 0.09 -0.04 2.34 2.42 1s3iA1 GLU 153 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 1s3iA1 VAL 154 H -0.03 0.63 0.24 -0.55 8.24 8.54 1s3iA1 VAL 154 HA -0.02 -0.04 0.62 -0.75 4.13 3.93 1s3iA1 VAL 154 HB 0.00 0.17 -0.03 -0.04 2.12 2.22 1s3iA1 VAL 154 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1s3iA1 VAL 154 HG23 -0.00 -0.04 -0.30 -0.04 0.95 0.57 1s3iA1 LEU 155 H 0.00 0.06 0.14 -0.55 8.37 8.02 1s3iA1 LEU 155 HA 0.01 0.16 0.54 -0.75 4.35 4.31 1s3iA1 LEU 155 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1s3iA1 LEU 155 HB3 0.02 -0.09 0.03 -0.04 1.64 1.57 1s3iA1 LEU 155 HG 0.01 0.01 0.03 -0.04 1.64 1.66 1s3iA1 LEU 155 HD13 -0.00 0.04 -0.08 -0.04 0.93 0.85 1s3iA1 LEU 155 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1s3iA1 PRO 156 HA 0.07 0.18 0.30 -0.51 4.44 4.48 1s3iA1 PRO 156 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 1s3iA1 PRO 156 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1s3iA1 PRO 156 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 1s3iA1 PRO 156 HG3 0.02 0.11 0.10 -0.04 2.03 2.23 1s3iA1 PRO 156 HD2 0.02 0.04 0.18 -0.04 3.68 3.89 1s3iA1 PRO 156 HD3 0.02 0.17 0.26 -0.04 3.65 4.05 1s3iA1 ASP 157 H 0.06 0.03 -0.21 -0.55 8.40 7.73 1s3iA1 ASP 157 HA 0.19 0.27 0.86 -0.75 4.63 5.20 1s3iA1 ASP 157 HB2 0.05 -0.06 0.03 -0.04 2.71 2.70 1s3iA1 ASP 157 HB3 0.08 0.05 0.17 -0.04 2.70 2.96 1s3iA1 ASP 158 H 0.03 0.32 -0.40 -0.55 8.40 7.80 1s3iA1 ASP 158 HA 0.02 -0.11 0.44 -0.75 4.63 4.23 1s3iA1 ASP 158 HB2 0.01 0.34 0.13 -0.04 2.71 3.14 1s3iA1 ASP 158 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.61 1s3iA1 THR 159 H 0.00 -0.08 0.27 -0.55 8.28 7.93 1s3iA1 THR 159 HA -0.07 0.43 0.94 -0.75 4.39 4.94 1s3iA1 THR 159 HB -0.02 0.14 0.43 -0.04 4.32 4.82 1s3iA1 THR 159 HG23 0.01 0.03 0.11 -0.04 1.22 1.33 1s3iA1 VAL 160 H -0.09 0.45 0.26 -0.55 8.24 8.31 1s3iA1 VAL 160 HA -0.06 0.07 0.44 -0.75 4.13 3.82 1s3iA1 VAL 160 HB -0.10 0.07 -0.02 -0.04 2.12 2.03 1s3iA1 VAL 160 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.67 1s3iA1 VAL 160 HG23 -0.20 0.05 -0.11 -0.04 0.95 0.65 1s3iA1 SER 161 H -0.02 0.42 0.04 -0.55 8.46 8.36 1s3iA1 SER 161 HA 0.05 0.05 0.44 -0.75 4.49 4.28 1s3iA1 SER 161 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 1s3iA1 SER 161 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1s3iA1 THR 162 H 0.02 0.09 -0.07 -0.55 8.28 7.77 1s3iA1 THR 162 HA 0.03 0.08 0.35 -0.75 4.39 4.10 1s3iA1 THR 162 HB 0.03 0.06 0.04 -0.04 4.32 4.41 1s3iA1 THR 162 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1s3iA1 LEU 163 H 0.05 0.55 -0.05 -0.55 8.37 8.38 1s3iA1 LEU 163 HA 0.10 0.02 0.33 -0.75 4.35 4.05 1s3iA1 LEU 163 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 1s3iA1 LEU 163 HB3 0.07 0.10 0.10 -0.04 1.64 1.86 1s3iA1 LEU 163 HG 0.14 -0.05 -0.15 -0.04 1.64 1.55 1s3iA1 LEU 163 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1s3iA1 LEU 163 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 1s3iA1 TYR 164 H 0.18 0.60 -0.14 -0.55 8.29 8.39 1s3iA1 TYR 164 HA 0.09 -0.07 0.57 -0.75 4.56 4.39 1s3iA1 TYR 164 HB2 -0.02 0.14 0.19 -0.04 3.06 3.33 1s3iA1 TYR 164 HB3 -0.02 0.08 0.21 -0.04 2.98 3.22 1s3iA1 TYR 164 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 1s3iA1 TYR 164 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 1s3iA1 ASN 165 H 0.09 0.88 0.08 -0.55 8.53 9.05 1s3iA1 ASN 165 HA -0.17 -0.05 0.28 -0.75 4.76 4.07 1s3iA1 ASN 165 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 1s3iA1 ASN 165 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.71 1s3iA1 ASN 165 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.89 1s3iA1 ASN 165 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.58 1s3iA1 ARG 166 H 0.07 0.66 -0.10 -0.55 8.46 8.55 1s3iA1 ARG 166 HA 0.06 0.15 0.61 -0.75 4.34 4.40 1s3iA1 ARG 166 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 1s3iA1 ARG 166 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 1s3iA1 ARG 166 HG2 0.08 -0.07 -0.12 -0.04 1.67 1.52 1s3iA1 ARG 166 HG3 0.15 0.05 -0.09 -0.04 1.67 1.74 1s3iA1 ARG 166 HD2 0.11 0.01 -0.08 -0.04 3.22 3.22 1s3iA1 ARG 166 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.16 1s3iA1 PHE 167 H 0.18 0.27 -0.08 -0.55 8.34 8.16 1s3iA1 PHE 167 HA 0.07 0.18 0.96 -0.75 4.62 5.08 1s3iA1 PHE 167 HB2 0.07 0.01 -0.17 -0.04 3.15 3.02 1s3iA1 PHE 167 HB3 0.09 0.06 0.04 -0.04 3.06 3.21 1s3iA1 PHE 167 HD2 0.14 0.02 -0.18 -0.04 7.28 7.22 1s3iA1 PHE 167 HE2 0.17 0.01 -0.14 -0.04 7.38 7.37 1s3iA1 PHE 167 HZ 0.06 -0.00 -0.35 -0.04 7.32 6.98 1s3iA1 LEU 168 H 0.24 0.47 0.31 -0.55 8.37 8.84 1s3iA1 LEU 168 HA 0.20 0.05 0.23 -0.75 4.35 4.07 1s3iA1 LEU 168 HB2 0.34 -0.04 0.18 -0.04 1.64 2.08 1s3iA1 LEU 168 HB3 0.36 -0.02 0.02 -0.04 1.64 1.95 1s3iA1 LEU 168 HG 0.43 0.03 -0.07 -0.04 1.64 1.98 1s3iA1 LEU 168 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 1s3iA1 LEU 168 HD23 0.51 -0.01 -0.22 -0.04 0.89 1.13 1s3iA1 PHE 169 H -0.21 0.75 0.09 -0.55 8.34 8.42 1s3iA1 PHE 169 HA -0.24 0.00 0.59 -0.75 4.62 4.21 1s3iA1 PHE 169 HB2 -1.42 -0.10 0.01 -0.04 3.15 1.61 1s3iA1 PHE 169 HB3 -0.44 0.21 0.10 -0.04 3.06 2.88 1s3iA1 PHE 169 HD2 -0.08 0.04 -0.05 -0.04 7.28 7.14 1s3iA1 PHE 169 HE2 0.01 -0.08 -0.13 -0.04 7.38 7.14 1s3iA1 PHE 169 HZ -0.05 0.02 -0.11 -0.04 7.32 7.14 1s3iA1 PRO 170 HA -0.24 0.02 0.21 -0.51 4.44 3.92 1s3iA1 PRO 170 HB2 -0.06 0.05 -0.05 -0.04 2.28 2.18 1s3iA1 PRO 170 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1s3iA1 PRO 170 HG2 -0.04 0.07 -0.19 -0.04 2.03 1.82 1s3iA1 PRO 170 HG3 0.04 0.19 -0.07 -0.04 2.03 2.15 1s3iA1 PRO 170 HD2 -0.01 -0.05 -0.42 -0.04 3.68 3.17 1s3iA1 PRO 170 HD3 0.19 0.20 0.05 -0.04 3.65 4.05 1s3iA1 GLU 171 H -0.31 0.59 -0.16 -0.55 8.60 8.18 1s3iA1 GLU 171 HA -0.17 0.04 0.46 -0.75 4.29 3.86 1s3iA1 GLU 171 HB2 -0.85 0.16 0.02 -0.04 2.09 1.38 1s3iA1 GLU 171 HB3 -0.13 -0.05 0.01 -0.04 1.99 1.78 1s3iA1 GLU 171 HG2 -0.33 0.04 0.09 -0.04 2.34 2.10 1s3iA1 GLU 171 HG3 -0.43 -0.00 0.02 -0.04 2.34 1.89 1s3iA1 GLY 172 H -0.42 0.32 -0.36 -0.55 8.43 7.42 1s3iA1 GLY 172 HA2 -1.73 -0.01 0.43 -0.51 4.01 2.19 1s3iA1 GLY 172 HA3 -0.53 0.22 0.31 -0.51 4.01 3.51 1s3iA1 ILE 173 H -0.46 0.54 -0.19 -0.55 8.25 7.59 1s3iA1 ILE 173 HA -0.65 -0.00 0.49 -0.75 4.18 3.27 1s3iA1 ILE 173 HB -0.52 0.20 0.11 -0.04 1.89 1.64 1s3iA1 ILE 173 HG12 -0.90 -0.06 -0.06 -0.04 1.49 0.43 1s3iA1 ILE 173 HG13 -1.57 -0.03 0.01 -0.04 1.21 -0.43 1s3iA1 ILE 173 HG23 -0.34 -0.01 -0.23 -0.04 0.93 0.31 1s3iA1 ILE 173 HD13 -1.23 -0.01 -0.09 -0.04 0.88 -0.48 1s3iA1 LYS 174 H -0.24 0.43 -0.09 -0.55 8.42 7.96 1s3iA1 LYS 174 HA -0.11 0.02 0.43 -0.75 4.32 3.91 1s3iA1 LYS 174 HB2 -0.06 0.12 0.12 -0.04 1.87 2.01 1s3iA1 LYS 174 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.72 1s3iA1 LYS 174 HG2 -0.12 -0.05 0.04 -0.04 1.46 1.29 1s3iA1 LYS 174 HG3 -0.12 0.18 0.08 -0.04 1.46 1.56 1s3iA1 LYS 174 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1s3iA1 LYS 174 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1s3iA1 LYS 174 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1s3iA1 LYS 174 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.83 1s3iA1 GLY 175 H -0.13 0.59 -0.29 -0.55 8.43 8.06 1s3iA1 GLY 175 HA2 0.15 -0.00 0.33 -0.51 4.01 3.99 1s3iA1 GLY 175 HA3 0.24 0.06 0.23 -0.51 4.01 4.03 1s3iA1 MET 176 H -0.12 0.60 -0.14 -0.55 8.47 8.26 1s3iA1 MET 176 HA -0.02 0.01 0.40 -0.75 4.52 4.16 1s3iA1 MET 176 HB2 -0.05 0.00 0.06 -0.04 2.15 2.13 1s3iA1 MET 176 HB3 -0.19 0.09 0.09 -0.04 2.03 1.98 1s3iA1 MET 176 HG2 -0.09 -0.07 -0.11 -0.04 2.63 2.32 1s3iA1 MET 176 HG3 -0.09 0.03 -0.23 -0.04 2.56 2.22 1s3iA1 MET 176 HE3 0.10 -0.01 -0.27 -0.04 2.10 1.87 1s3iA1 VAL 177 H -0.11 0.48 -0.28 -0.55 8.24 7.78 1s3iA1 VAL 177 HA -0.06 0.04 0.43 -0.75 4.13 3.79 1s3iA1 VAL 177 HB -0.07 0.09 0.15 -0.04 2.12 2.25 1s3iA1 VAL 177 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 1s3iA1 VAL 177 HG23 -0.12 0.04 -0.06 -0.04 0.95 0.77 1s3iA1 GLN 178 H -0.02 0.68 -0.04 -0.55 8.47 8.55 1s3iA1 GLN 178 HA 0.00 0.00 0.37 -0.75 4.36 3.98 1s3iA1 GLN 178 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 1s3iA1 GLN 178 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 1s3iA1 GLN 178 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 1s3iA1 GLN 178 HG3 0.02 -0.00 -0.21 -0.04 2.39 2.15 1s3iA1 GLN 178 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1s3iA1 GLN 178 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1s3iA1 ALA 179 H -0.02 0.45 -0.40 -0.55 8.40 7.88 1s3iA1 ALA 179 HA -0.05 0.01 0.25 -0.75 4.34 3.79 1s3iA1 ALA 179 HB3 -0.11 0.04 0.03 -0.04 1.41 1.33 1s3iA1 VAL 180 H -0.08 0.40 -0.31 -0.55 8.24 7.70 1s3iA1 VAL 180 HA -0.15 0.03 0.44 -0.75 4.13 3.69 1s3iA1 VAL 180 HB -0.12 0.16 0.15 -0.04 2.12 2.28 1s3iA1 VAL 180 HG13 -0.53 -0.01 -0.17 -0.04 0.97 0.22 1s3iA1 VAL 180 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.72 1s3iA1 ARG 181 H -0.00 0.54 -0.08 -0.55 8.46 8.37 1s3iA1 ARG 181 HA 0.08 0.05 0.45 -0.75 4.34 4.16 1s3iA1 ARG 181 HB2 0.04 0.05 0.09 -0.04 1.90 2.04 1s3iA1 ARG 181 HB3 0.02 0.13 0.18 -0.04 1.80 2.08 1s3iA1 ARG 181 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 1s3iA1 ARG 181 HG3 0.03 0.00 0.03 -0.04 1.67 1.70 1s3iA1 ARG 181 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1s3iA1 ARG 181 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1s3iA1 LEU 182 H -0.01 0.74 -0.12 -0.55 8.37 8.43 1s3iA1 LEU 182 HA 0.02 -0.03 0.33 -0.75 4.35 3.92 1s3iA1 LEU 182 HB2 0.01 0.14 0.05 -0.04 1.64 1.79 1s3iA1 LEU 182 HB3 0.04 -0.07 -0.24 -0.04 1.64 1.33 1s3iA1 LEU 182 HG 0.01 0.19 -0.00 -0.04 1.64 1.80 1s3iA1 LEU 182 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1s3iA1 LEU 182 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1s3iA1 ILE 183 H -0.05 0.48 -0.23 -0.55 8.25 7.90 1s3iA1 ILE 183 HA 0.01 -0.04 0.42 -0.75 4.18 3.81 1s3iA1 ILE 183 HB -0.13 0.09 0.15 -0.04 1.89 1.96 1s3iA1 ILE 183 HG12 0.28 -0.02 0.03 -0.04 1.49 1.73 1s3iA1 ILE 183 HG13 -0.08 0.14 0.07 -0.04 1.21 1.30 1s3iA1 ILE 183 HG23 -0.43 -0.01 -0.08 -0.04 0.93 0.38 1s3iA1 ILE 183 HD13 -0.29 -0.02 -0.08 -0.04 0.88 0.45 1s3iA1 ALA 184 H -0.03 0.48 -0.28 -0.55 8.40 8.02 1s3iA1 ALA 184 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1s3iA1 ALA 184 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 1s3iA1 GLU 185 H 0.02 0.33 -0.20 -0.55 8.60 8.20 1s3iA1 GLU 185 HA 0.03 0.12 0.67 -0.75 4.29 4.36 1s3iA1 GLU 185 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 1s3iA1 GLU 185 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 1s3iA1 GLU 185 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 1s3iA1 GLU 185 HG3 0.03 0.08 -0.04 -0.04 2.34 2.36 1s3iA1 GLY 186 H 0.02 0.32 -0.28 -0.55 8.43 7.94 1s3iA1 GLY 186 HA2 0.06 0.06 0.33 -0.51 4.01 3.94 1s3iA1 GLY 186 HA3 0.05 0.07 0.59 -0.51 4.01 4.20 1s3iA1 THR 187 H 0.04 0.26 -0.11 -0.55 8.28 7.92 1s3iA1 THR 187 HA 0.05 0.19 0.77 -0.75 4.39 4.65 1s3iA1 THR 187 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 1s3iA1 THR 187 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1s3iA1 ALA 188 H 0.10 0.12 -0.37 -0.55 8.40 7.71 1s3iA1 ALA 188 HA 0.12 0.06 0.34 -0.75 4.34 4.10 1s3iA1 ALA 188 HB3 0.26 -0.01 -0.11 -0.04 1.41 1.51 1s3iA1 PRO 189 HA 0.13 0.02 0.47 -0.51 4.44 4.54 1s3iA1 PRO 189 HB2 0.14 0.17 0.02 -0.04 2.28 2.58 1s3iA1 PRO 189 HB3 0.10 -0.07 0.09 -0.04 2.02 2.10 1s3iA1 PRO 189 HG2 0.08 0.04 0.13 -0.04 2.03 2.23 1s3iA1 PRO 189 HG3 0.07 0.01 0.13 -0.04 2.03 2.20 1s3iA1 PRO 189 HD2 0.11 0.03 0.18 -0.04 3.68 3.96 1s3iA1 PRO 189 HD3 0.09 0.26 0.32 -0.04 3.65 4.27 1s3iA1 ARG 190 H 0.12 0.14 0.11 -0.55 8.46 8.28 1s3iA1 ARG 190 HA 0.38 0.26 0.63 -0.75 4.34 4.87 1s3iA1 ARG 190 HB2 -0.12 0.13 -0.10 -0.04 1.90 1.76 1s3iA1 ARG 190 HB3 -0.04 -0.06 0.15 -0.04 1.80 1.81 1s3iA1 ARG 190 HG2 -0.06 -0.08 -0.17 -0.04 1.67 1.33 1s3iA1 ARG 190 HG3 -0.26 0.02 -0.02 -0.04 1.67 1.37 1s3iA1 ARG 190 HD2 -0.23 -0.00 -0.01 -0.04 3.22 2.93 1s3iA1 ARG 190 HD3 -0.23 -0.08 -0.03 -0.04 3.22 2.85 1s3iA1 CYS 191 H 0.20 0.58 0.04 -0.55 8.50 8.77 1s3iA1 CYS 191 HA 0.05 0.20 0.96 -0.75 4.58 5.04 1s3iA1 CYS 191 HB2 0.08 -0.05 0.09 -0.04 2.97 3.05 1s3iA1 CYS 191 HB3 0.05 0.02 -0.01 -0.04 2.97 2.99 1s3iA1 PRO 192 HA 0.05 -0.05 0.39 -0.51 4.44 4.31 1s3iA1 PRO 192 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 1s3iA1 PRO 192 HB3 0.01 0.02 0.06 -0.04 2.02 2.08 1s3iA1 PRO 192 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1s3iA1 PRO 192 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1s3iA1 PRO 192 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 1s3iA1 PRO 192 HD3 0.03 0.30 0.05 -0.04 3.65 3.98 1s3iA1 GLN 193 H 0.01 0.13 0.09 -0.55 8.47 8.16 1s3iA1 GLN 193 HA -0.01 0.09 0.57 -0.75 4.36 4.25 1s3iA1 GLN 193 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.10 1s3iA1 GLN 193 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.95 1s3iA1 GLN 193 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.19 1s3iA1 GLN 193 HG3 -0.04 0.10 -0.14 -0.04 2.39 2.27 1s3iA1 GLN 193 HE21 -0.49 0.08 -0.49 -0.04 6.97 6.03 1s3iA1 GLN 193 HE22 -0.27 0.68 -0.51 -0.04 7.69 7.56 1s3iA1 SER 194 H -0.02 0.17 0.18 -0.55 8.46 8.24 1s3iA1 SER 194 HA -0.02 0.15 0.82 -0.75 4.49 4.68 1s3iA1 SER 194 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.96 1s3iA1 SER 194 HB3 -0.01 0.11 0.08 -0.04 3.93 4.06 1s3iA1 GLU 195 H -0.02 0.14 0.11 -0.55 8.60 8.28 1s3iA1 GLU 195 HA -0.03 0.19 0.58 -0.75 4.29 4.28 1s3iA1 GLU 195 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1s3iA1 GLU 195 HB3 -0.02 -0.00 0.12 -0.04 1.99 2.05 1s3iA1 GLU 195 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1s3iA1 GLU 195 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 1s3iA1 GLU 196 H -0.02 0.02 -0.37 -0.55 8.60 7.68 1s3iA1 GLU 196 HA -0.02 0.05 0.56 -0.75 4.29 4.12 1s3iA1 GLU 196 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 1s3iA1 GLU 196 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1s3iA1 GLU 196 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 1s3iA1 GLU 196 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1s3iA1 GLY 197 H -0.03 0.14 0.16 -0.55 8.43 8.15 1s3iA1 GLY 197 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 1s3iA1 GLY 197 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 1s3iA1 ALA 198 H -0.04 0.22 -0.45 -0.55 8.40 7.59 1s3iA1 ALA 198 HA -0.06 0.19 0.31 -0.75 4.34 4.03 1s3iA1 ALA 198 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.37 1s3iA1 THR 199 H -0.06 0.42 0.35 -0.55 8.28 8.44 1s3iA1 THR 199 HA -0.01 0.19 0.89 -0.75 4.39 4.70 1s3iA1 THR 199 HB -0.04 0.05 0.12 -0.04 4.32 4.41 1s3iA1 THR 199 HG23 -0.06 0.05 -0.22 -0.04 1.22 0.95 1s3iA1 TYR 200 H 0.04 0.25 0.20 -0.55 8.29 8.23 1s3iA1 TYR 200 HA -0.05 0.26 0.65 -0.75 4.56 4.67 1s3iA1 TYR 200 HB2 -0.05 0.05 -0.05 -0.04 3.06 2.97 1s3iA1 TYR 200 HB3 -0.06 -0.03 0.01 -0.04 2.98 2.86 1s3iA1 TYR 200 HD2 -0.04 -0.02 -0.30 -0.04 7.15 6.75 1s3iA1 TYR 200 HE2 -0.01 -0.08 -0.13 -0.04 6.85 6.60 1s3iA1 GLU 201 H -0.98 0.53 0.16 -0.55 8.60 7.76 1s3iA1 GLU 201 HA -0.73 0.09 0.67 -0.75 4.29 3.56 1s3iA1 GLU 201 HB2 -0.83 -0.01 -0.06 -0.04 2.09 1.14 1s3iA1 GLU 201 HB3 -1.71 0.08 -0.01 -0.04 1.99 0.31 1s3iA1 GLU 201 HG2 -1.92 0.01 -0.04 -0.04 2.34 0.35 1s3iA1 GLU 201 HG3 -0.74 0.13 0.04 -0.04 2.34 1.73 1s3iA1 GLY 202 H -0.36 0.14 0.10 -0.55 8.43 7.76 1s3iA1 GLY 202 HA2 -0.07 0.04 0.52 -0.51 4.01 3.99 1s3iA1 GLY 202 HA3 0.01 0.08 0.33 -0.51 4.01 3.91 1s3iA1 ILE 203 H 0.10 0.09 0.14 -0.55 8.25 8.04 1s3iA1 ILE 203 HA 0.12 -0.04 0.40 -0.75 4.18 3.90 1s3iA1 ILE 203 HB 0.09 -0.01 0.06 -0.04 1.89 1.98 1s3iA1 ILE 203 HG12 0.10 0.00 -0.00 -0.04 1.49 1.55 1s3iA1 ILE 203 HG13 0.11 -0.08 0.09 -0.04 1.21 1.29 1s3iA1 ILE 203 HG23 0.06 0.00 -0.28 -0.04 0.93 0.67 1s3iA1 ILE 203 HD13 0.09 0.02 0.02 -0.04 0.88 0.97 1s3iA1 GLN 204 H 0.02 0.10 0.15 -0.55 8.47 8.20 1s3iA1 GLN 204 HA 0.01 0.17 0.83 -0.75 4.36 4.61 1s3iA1 GLN 204 HB2 -0.23 -0.08 0.24 -0.04 2.15 2.03 1s3iA1 GLN 204 HB3 -0.26 0.06 0.02 -0.04 2.02 1.80 1s3iA1 GLN 204 HG2 -0.50 -0.02 -0.01 -0.04 2.40 1.83 1s3iA1 GLN 204 HG3 -0.86 0.06 0.03 -0.04 2.39 1.58 1s3iA1 GLN 204 HE21 -0.36 0.37 -0.06 -0.04 6.97 6.88 1s3iA1 GLN 204 HE22 -0.72 -0.06 -0.09 -0.04 7.69 6.79 1s3iA1 LYS 205 H 0.06 0.18 0.03 -0.55 8.42 8.13 1s3iA1 LYS 205 HA 0.02 0.26 0.76 -0.75 4.32 4.60 1s3iA1 LYS 205 HB2 0.07 -0.14 -0.02 -0.04 1.87 1.74 1s3iA1 LYS 205 HB3 0.05 0.00 0.16 -0.04 1.79 1.95 1s3iA1 LYS 205 HG2 0.05 0.04 -0.02 -0.04 1.46 1.49 1s3iA1 LYS 205 HG3 0.05 0.01 -0.28 -0.04 1.46 1.20 1s3iA1 LYS 205 HD2 0.08 0.03 -0.07 -0.04 1.69 1.69 1s3iA1 LYS 205 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.69 1s3iA1 LYS 205 HE2 0.07 -0.07 -0.01 -0.04 2.99 2.94 1s3iA1 LYS 205 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1s3iA1 LYS 206 H 0.05 0.18 0.11 -0.55 8.42 8.20 1s3iA1 LYS 206 HA 0.17 0.21 0.25 -0.75 4.32 4.19 1s3iA1 LYS 206 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1s3iA1 LYS 206 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.75 1s3iA1 LYS 206 HG2 -0.24 -0.03 -0.04 -0.04 1.46 1.10 1s3iA1 LYS 206 HG3 -0.20 -0.01 -0.04 -0.04 1.46 1.17 1s3iA1 LYS 206 HD2 -0.00 0.16 0.07 -0.04 1.69 1.88 1s3iA1 LYS 206 HD3 -0.11 -0.05 0.04 -0.04 1.68 1.52 1s3iA1 LYS 206 HE2 -0.53 -0.12 -0.07 -0.04 2.99 2.23 1s3iA1 LYS 206 HE3 -0.05 0.07 -0.04 -0.04 2.99 2.93 1s3iA1 GLU 207 H 0.12 -0.00 -0.29 -0.55 8.60 7.88 1s3iA1 GLU 207 HA 0.31 0.11 0.40 -0.75 4.29 4.35 1s3iA1 GLU 207 HB2 0.10 -0.02 0.07 -0.04 2.09 2.20 1s3iA1 GLU 207 HB3 0.12 -0.03 0.00 -0.04 1.99 2.05 1s3iA1 GLU 207 HG2 0.17 0.04 -0.01 -0.04 2.34 2.50 1s3iA1 GLU 207 HG3 0.12 0.01 0.02 -0.04 2.34 2.45 1s3iA1 THR 208 H 0.16 0.18 -0.22 -0.55 8.28 7.85 1s3iA1 THR 208 HA 0.18 0.14 0.66 -0.75 4.39 4.62 1s3iA1 THR 208 HB 0.23 0.04 0.20 -0.04 4.32 4.75 1s3iA1 THR 208 HG23 0.14 -0.02 -0.01 -0.04 1.22 1.30 1s3iA1 ALA 209 H 0.31 0.34 -0.59 -0.55 8.40 7.91 1s3iA1 ALA 209 HA 0.26 0.18 0.72 -0.75 4.34 4.75 1s3iA1 ALA 209 HB3 0.14 0.01 -0.14 -0.04 1.41 1.37 1s3iA1 LYS 210 H -0.10 0.09 -0.19 -0.55 8.42 7.67 1s3iA1 LYS 210 HA -1.61 0.11 0.47 -0.75 4.32 2.54 1s3iA1 LYS 210 HB2 -0.59 0.03 0.11 -0.04 1.87 1.38 1s3iA1 LYS 210 HB3 -0.41 -0.03 -0.01 -0.04 1.79 1.29 1s3iA1 LYS 210 HG2 -0.81 0.11 0.10 -0.04 1.46 0.83 1s3iA1 LYS 210 HG3 -1.69 -0.07 0.02 -0.04 1.46 -0.32 1s3iA1 LYS 210 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.35 1s3iA1 LYS 210 HD3 -0.22 0.03 -0.00 -0.04 1.68 1.45 1s3iA1 LYS 210 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 1s3iA1 LYS 210 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1s3iA1 ILE 211 H -0.61 0.61 0.38 -0.55 8.25 8.08 1s3iA1 ILE 211 HA -0.88 0.05 0.50 -0.75 4.18 3.10 1s3iA1 ILE 211 HB -0.67 0.00 0.07 -0.04 1.89 1.26 1s3iA1 ILE 211 HG12 -0.15 -0.02 -0.07 -0.04 1.49 1.21 1s3iA1 ILE 211 HG13 -0.18 0.04 0.05 -0.04 1.21 1.07 1s3iA1 ILE 211 HG23 -1.58 -0.04 -0.34 -0.04 0.93 -1.07 1s3iA1 ILE 211 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.56 1s3iA1 ASN 212 H -0.94 0.20 0.11 -0.55 8.53 7.35 1s3iA1 ASN 212 HA -0.31 0.11 0.79 -0.75 4.76 4.59 1s3iA1 ASN 212 HB2 -0.47 0.09 0.07 -0.04 2.88 2.52 1s3iA1 ASN 212 HB3 -0.47 0.01 0.11 -0.04 2.79 2.40 1s3iA1 ASN 212 HD21 -0.11 0.02 0.01 -0.04 7.03 6.90 1s3iA1 ASN 212 HD22 -0.21 0.02 -0.01 -0.04 7.74 7.51 1s3iA1 TRP 213 H 0.02 0.25 -0.00 -0.55 7.97 7.69 1s3iA1 TRP 213 HA -0.05 0.11 0.44 -0.75 4.62 4.37 1s3iA1 TRP 213 HB2 -0.03 0.11 -0.17 -0.04 3.23 3.10 1s3iA1 TRP 213 HB3 0.01 -0.09 0.02 -0.04 3.23 3.13 1s3iA1 TRP 213 HD1 -0.06 0.04 -0.02 -0.04 7.22 7.15 1s3iA1 TRP 213 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 1s3iA1 TRP 213 HE3 0.04 0.03 0.07 -0.04 7.59 7.68 1s3iA1 TRP 213 HZ2 0.30 0.01 -0.11 -0.04 7.44 7.61 1s3iA1 TRP 213 HZ3 0.03 -0.09 -0.06 -0.04 7.13 6.96 1s3iA1 TRP 213 HH2 0.05 0.00 -0.10 -0.04 7.19 7.10 1s3iA1 ASP 214 H 0.01 0.05 -0.38 -0.55 8.40 7.53 1s3iA1 ASP 214 HA 0.08 0.10 0.69 -0.75 4.63 4.74 1s3iA1 ASP 214 HB2 0.05 0.02 0.07 -0.04 2.71 2.80 1s3iA1 ASP 214 HB3 -0.01 0.00 0.17 -0.04 2.70 2.83 1s3iA1 GLN 215 H 0.03 0.39 -0.01 -0.55 8.47 8.34 1s3iA1 GLN 215 HA -0.02 0.16 0.70 -0.75 4.36 4.45 1s3iA1 GLN 215 HB2 -0.10 0.13 -0.26 -0.04 2.15 1.88 1s3iA1 GLN 215 HB3 -0.05 -0.01 -0.15 -0.04 2.02 1.76 1s3iA1 GLN 215 HG2 -0.06 0.00 0.02 -0.04 2.40 2.32 1s3iA1 GLN 215 HG3 -0.12 0.03 -0.36 -0.04 2.39 1.90 1s3iA1 GLN 215 HE21 -0.42 -0.01 -0.08 -0.04 6.97 6.42 1s3iA1 GLN 215 HE22 -0.34 0.40 -0.02 -0.04 7.69 7.69 1s3iA1 PRO 216 HA 0.00 -0.10 0.56 -0.51 4.44 4.40 1s3iA1 PRO 216 HB2 0.01 -0.11 0.07 -0.04 2.28 2.21 1s3iA1 PRO 216 HB3 0.00 0.08 0.14 -0.04 2.02 2.21 1s3iA1 PRO 216 HG2 0.00 0.12 0.11 -0.04 2.03 2.22 1s3iA1 PRO 216 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 1s3iA1 PRO 216 HD2 -0.01 0.15 0.22 -0.04 3.68 4.01 1s3iA1 PRO 216 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 1s3iA1 ALA 217 H 0.02 0.05 0.22 -0.55 8.40 8.14 1s3iA1 ALA 217 HA 0.05 0.14 0.27 -0.75 4.34 4.04 1s3iA1 ALA 217 HB3 0.00 0.06 -0.14 -0.04 1.41 1.29 1s3iA1 GLU 218 H 0.02 0.02 -0.38 -0.55 8.60 7.72 1s3iA1 GLU 218 HA 0.08 0.10 0.37 -0.75 4.29 4.08 1s3iA1 GLU 218 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1s3iA1 GLU 218 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 1s3iA1 GLU 218 HG2 0.08 0.08 -0.22 -0.04 2.34 2.23 1s3iA1 GLU 218 HG3 0.09 0.01 0.01 -0.04 2.34 2.42 1s3iA1 ALA 219 H 0.04 0.12 -0.13 -0.55 8.40 7.88 1s3iA1 ALA 219 HA 0.07 0.15 0.36 -0.75 4.34 4.18 1s3iA1 ALA 219 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1s3iA1 ILE 220 H 0.01 0.36 -0.32 -0.55 8.25 7.74 1s3iA1 ILE 220 HA -0.07 0.06 0.38 -0.75 4.18 3.80 1s3iA1 ILE 220 HB 0.00 0.04 -0.03 -0.04 1.89 1.86 1s3iA1 ILE 220 HG12 -0.22 0.10 -0.09 -0.04 1.49 1.24 1s3iA1 ILE 220 HG13 -0.04 0.06 -0.28 -0.04 1.21 0.91 1s3iA1 ILE 220 HG23 -0.25 -0.01 -0.19 -0.04 0.93 0.44 1s3iA1 ILE 220 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1s3iA1 HIS 221 H 0.13 0.62 -0.17 -0.55 8.41 8.44 1s3iA1 HIS 221 HA -0.01 -0.06 0.41 -0.75 4.63 4.22 1s3iA1 HIS 221 HB2 -0.01 -0.06 0.00 -0.04 3.26 3.16 1s3iA1 HIS 221 HB3 -0.00 0.17 0.22 -0.04 3.20 3.55 1s3iA1 HIS 221 HD2 0.00 0.02 -0.04 -0.04 6.97 6.91 1s3iA1 HIS 221 HE1 -0.00 0.20 -0.16 -0.04 7.75 7.75 1s3iA1 ASN 222 H 0.04 0.65 -0.06 -0.55 8.53 8.62 1s3iA1 ASN 222 HA -0.24 0.02 0.41 -0.75 4.76 4.19 1s3iA1 ASN 222 HB2 0.06 0.00 0.19 -0.04 2.88 3.09 1s3iA1 ASN 222 HB3 0.01 0.22 0.11 -0.04 2.79 3.09 1s3iA1 ASN 222 HD21 0.08 -0.08 -0.09 -0.04 7.03 6.89 1s3iA1 ASN 222 HD22 0.08 -0.05 -0.16 -0.04 7.74 7.56 1s3iA1 TRP 223 H 0.13 0.58 -0.17 -0.55 7.97 7.96 1s3iA1 TRP 223 HA -0.22 0.01 0.47 -0.75 4.62 4.14 1s3iA1 TRP 223 HB2 -0.16 0.05 0.10 -0.04 3.23 3.17 1s3iA1 TRP 223 HB3 -0.21 0.06 0.15 -0.04 3.23 3.19 1s3iA1 TRP 223 HD1 -0.28 -0.04 -0.24 -0.04 7.22 6.63 1s3iA1 TRP 223 HE1 -0.32 0.33 -0.41 -0.04 10.20 9.75 1s3iA1 TRP 223 HE3 -0.16 0.02 -0.01 -0.04 7.59 7.39 1s3iA1 TRP 223 HZ2 -0.20 0.04 -0.01 -0.04 7.44 7.22 1s3iA1 TRP 223 HZ3 -0.09 -0.05 -0.03 -0.04 7.13 6.92 1s3iA1 TRP 223 HH2 -0.08 0.02 0.04 -0.04 7.19 7.14 1s3iA1 ILE 224 H 0.04 0.66 -0.06 -0.55 8.25 8.33 1s3iA1 ILE 224 HA -0.11 0.01 0.45 -0.75 4.18 3.77 1s3iA1 ILE 224 HB -0.01 0.12 0.12 -0.04 1.89 2.07 1s3iA1 ILE 224 HG12 0.11 -0.03 -0.04 -0.04 1.49 1.49 1s3iA1 ILE 224 HG13 0.06 0.17 0.02 -0.04 1.21 1.43 1s3iA1 ILE 224 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1s3iA1 ILE 224 HD13 0.07 -0.03 -0.16 -0.04 0.88 0.72 1s3iA1 ARG 225 H -0.21 0.66 -0.14 -0.55 8.46 8.22 1s3iA1 ARG 225 HA -0.10 -0.09 0.48 -0.75 4.34 3.87 1s3iA1 ARG 225 HB2 -0.13 0.03 0.12 -0.04 1.90 1.88 1s3iA1 ARG 225 HB3 -0.25 -0.03 0.09 -0.04 1.80 1.57 1s3iA1 ARG 225 HG2 -0.30 0.07 0.13 -0.04 1.67 1.53 1s3iA1 ARG 225 HG3 -0.19 -0.01 -0.11 -0.04 1.67 1.31 1s3iA1 ARG 225 HD2 -0.24 0.01 -0.11 -0.04 3.22 2.85 1s3iA1 ARG 225 HD3 -1.21 -0.08 -0.17 -0.04 3.22 1.72 1s3iA1 GLY 226 H -0.29 0.50 -0.41 -0.55 8.43 7.69 1s3iA1 GLY 226 HA2 -0.27 -0.04 0.50 -0.51 4.01 3.69 1s3iA1 GLY 226 HA3 -0.40 0.16 0.29 -0.51 4.01 3.55 1s3iA1 ASN 227 H -0.35 0.36 -0.63 -0.55 8.53 7.36 1s3iA1 ASN 227 HA -0.37 0.19 0.66 -0.75 4.76 4.48 1s3iA1 ASN 227 HB2 -0.45 0.14 0.06 -0.04 2.88 2.59 1s3iA1 ASN 227 HB3 -0.29 -0.27 0.03 -0.04 2.79 2.21 1s3iA1 ASN 227 HD21 -2.43 -0.06 -0.09 -0.04 7.03 4.42 1s3iA1 ASN 227 HD22 -1.50 0.52 -0.02 -0.04 7.74 6.70 1s3iA1 ASP 228 H -0.16 0.33 -0.32 -0.55 8.40 7.70 1s3iA1 ASP 228 HA 0.09 0.19 0.56 -0.75 4.63 4.72 1s3iA1 ASP 228 HB2 -0.01 0.31 0.19 -0.04 2.71 3.17 1s3iA1 ASP 228 HB3 -0.02 -0.01 0.42 -0.04 2.70 3.06 1s3iA1 LYS 229 H 0.04 0.43 -0.25 -0.55 8.42 8.09 1s3iA1 LYS 229 HA 0.12 0.06 0.13 -0.75 4.32 3.88 1s3iA1 LYS 229 HB2 -0.02 0.07 0.04 -0.04 1.87 1.92 1s3iA1 LYS 229 HB3 -0.04 0.03 0.08 -0.04 1.79 1.83 1s3iA1 LYS 229 HG2 -0.19 0.06 -0.02 -0.04 1.46 1.27 1s3iA1 LYS 229 HG3 -0.14 -0.03 -0.07 -0.04 1.46 1.18 1s3iA1 LYS 229 HD2 -0.05 -0.07 0.00 -0.04 1.69 1.54 1s3iA1 LYS 229 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 1s3iA1 LYS 229 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.87 1s3iA1 LYS 229 HE3 -0.16 0.04 -0.03 -0.04 2.99 2.80 1s3iA1 VAL 230 H -0.03 0.24 0.07 -0.55 8.24 7.97 1s3iA1 VAL 230 HA 0.01 0.23 0.80 -0.75 4.13 4.42 1s3iA1 VAL 230 HB -0.08 -0.04 0.10 -0.04 2.12 2.07 1s3iA1 VAL 230 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.82 1s3iA1 VAL 230 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 1s3iA1 PRO 231 HA 0.00 0.01 0.40 -0.51 4.44 4.35 1s3iA1 PRO 231 HB2 0.03 0.03 -0.15 -0.04 2.28 2.15 1s3iA1 PRO 231 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 1s3iA1 PRO 231 HG2 -0.06 0.14 -0.34 -0.04 2.03 1.72 1s3iA1 PRO 231 HG3 -0.07 -0.03 -0.55 -0.04 2.03 1.33 1s3iA1 PRO 231 HD2 -0.22 0.07 0.17 -0.04 3.68 3.66 1s3iA1 PRO 231 HD3 -0.18 0.13 0.27 -0.04 3.65 3.83 1s3iA1 GLY 232 H -0.04 0.45 -0.11 -0.55 8.43 8.18 1s3iA1 GLY 232 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1s3iA1 GLY 232 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 1s3iA1 ALA 233 H -0.16 0.14 0.14 -0.55 8.40 7.97 1s3iA1 ALA 233 HA 0.02 0.26 0.53 -0.75 4.34 4.40 1s3iA1 ALA 233 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1s3iA1 TRP 234 H -0.31 0.38 0.28 -0.55 7.97 7.77 1s3iA1 TRP 234 HA -0.41 0.35 1.07 -0.75 4.62 4.88 1s3iA1 TRP 234 HB2 -0.15 -0.11 -0.12 -0.04 3.23 2.81 1s3iA1 TRP 234 HB3 -0.18 0.04 -0.41 -0.04 3.23 2.64 1s3iA1 TRP 234 HD1 -0.05 0.37 -0.03 -0.04 7.22 7.46 1s3iA1 TRP 234 HE1 0.02 0.63 0.06 -0.04 10.20 10.86 1s3iA1 TRP 234 HE3 -0.02 -0.00 -0.35 -0.04 7.59 7.18 1s3iA1 TRP 234 HZ2 0.03 0.05 0.01 -0.04 7.44 7.49 1s3iA1 TRP 234 HZ3 0.02 -0.05 -0.11 -0.04 7.13 6.95 1s3iA1 TRP 234 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1s3iA1 THR 235 H 0.18 0.50 0.40 -0.55 8.28 8.82 1s3iA1 THR 235 HA 0.01 0.05 0.69 -0.75 4.39 4.39 1s3iA1 THR 235 HB 0.33 -0.01 -0.25 -0.04 4.32 4.34 1s3iA1 THR 235 HG23 0.33 0.02 -0.19 -0.04 1.22 1.34 1s3iA1 GLU 236 H 0.24 0.16 0.20 -0.55 8.60 8.65 1s3iA1 GLU 236 HA 0.22 0.32 0.87 -0.75 4.29 4.94 1s3iA1 GLU 236 HB2 0.19 0.00 0.19 -0.04 2.09 2.43 1s3iA1 GLU 236 HB3 0.14 -0.04 -0.04 -0.04 1.99 2.01 1s3iA1 GLU 236 HG2 0.52 -0.03 -0.07 -0.04 2.34 2.72 1s3iA1 GLU 236 HG3 0.24 0.00 -0.02 -0.04 2.34 2.52 1s3iA1 ALA 237 H 0.12 0.74 0.36 -0.55 8.40 9.07 1s3iA1 ALA 237 HA 0.07 -0.03 0.47 -0.75 4.34 4.11 1s3iA1 ALA 237 HB3 0.07 0.10 0.06 -0.04 1.41 1.60 1s3iA1 CYS 238 H 0.09 0.19 0.16 -0.55 8.50 8.39 1s3iA1 CYS 238 HA 0.10 0.02 0.35 -0.75 4.58 4.30 1s3iA1 CYS 238 HB2 0.22 0.14 0.19 -0.04 2.97 3.47 1s3iA1 CYS 238 HB3 0.16 -0.01 0.19 -0.04 2.97 3.28 1s3iA1 GLY 239 H 0.07 0.02 -0.18 -0.55 8.43 7.79 1s3iA1 GLY 239 HA2 0.05 -0.01 0.23 -0.51 4.01 3.77 1s3iA1 GLY 239 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1s3iA1 GLN 240 H 0.07 0.16 -0.23 -0.55 8.47 7.92 1s3iA1 GLN 240 HA 0.01 0.08 0.76 -0.75 4.36 4.46 1s3iA1 GLN 240 HB2 0.01 -0.11 0.11 -0.04 2.15 2.11 1s3iA1 GLN 240 HB3 0.03 0.10 -0.39 -0.04 2.02 1.72 1s3iA1 GLN 240 HG2 0.09 0.22 -0.18 -0.04 2.40 2.49 1s3iA1 GLN 240 HG3 0.06 0.09 -0.48 -0.04 2.39 2.02 1s3iA1 GLN 240 HE21 0.05 -0.07 0.03 -0.04 6.97 6.95 1s3iA1 GLN 240 HE22 0.13 0.14 0.08 -0.04 7.69 8.00 1s3iA1 LYS 241 H -0.06 0.11 0.17 -0.55 8.42 8.08 1s3iA1 LYS 241 HA 0.15 0.14 0.65 -0.75 4.32 4.50 1s3iA1 LYS 241 HB2 -0.26 -0.03 0.14 -0.04 1.87 1.68 1s3iA1 LYS 241 HB3 -0.40 0.07 -0.08 -0.04 1.79 1.34 1s3iA1 LYS 241 HG2 -0.75 0.01 -0.06 -0.04 1.46 0.62 1s3iA1 LYS 241 HG3 -0.31 -0.06 0.04 -0.04 1.46 1.08 1s3iA1 LYS 241 HD2 -0.53 -0.00 0.00 -0.04 1.69 1.12 1s3iA1 LYS 241 HD3 -1.42 0.06 -0.06 -0.04 1.68 0.23 1s3iA1 LYS 241 HE2 -0.64 -0.02 -0.05 -0.04 2.99 2.24 1s3iA1 LYS 241 HE3 -1.38 0.02 -0.06 -0.04 2.99 1.53 1s3iA1 LEU 242 H 0.11 0.86 0.43 -0.55 8.37 9.22 1s3iA1 LEU 242 HA -0.02 0.17 0.97 -0.75 4.35 4.72 1s3iA1 LEU 242 HB2 -0.06 0.04 0.18 -0.04 1.64 1.76 1s3iA1 LEU 242 HB3 -0.18 -0.00 -0.06 -0.04 1.64 1.35 1s3iA1 LEU 242 HG 0.10 0.15 -0.07 -0.04 1.64 1.78 1s3iA1 LEU 242 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 1s3iA1 LEU 242 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.01 1s3iA1 THR 243 H -0.09 0.54 0.23 -0.55 8.28 8.40 1s3iA1 THR 243 HA -0.28 0.34 0.92 -0.75 4.39 4.62 1s3iA1 THR 243 HB -0.05 -0.05 0.08 -0.04 4.32 4.26 1s3iA1 THR 243 HG23 -0.45 0.03 -0.24 -0.04 1.22 0.52 1s3iA1 PHE 244 H -0.35 0.74 0.31 -0.55 8.34 8.49 1s3iA1 PHE 244 HA -0.14 0.25 0.95 -0.75 4.62 4.93 1s3iA1 PHE 244 HB2 -0.09 -0.01 0.04 -0.04 3.15 3.05 1s3iA1 PHE 244 HB3 -0.04 -0.05 -0.04 -0.04 3.06 2.89 1s3iA1 PHE 244 HD2 0.02 0.04 -0.18 -0.04 7.28 7.12 1s3iA1 PHE 244 HE2 0.24 -0.02 -0.16 -0.04 7.38 7.40 1s3iA1 PHE 244 HZ 0.11 0.03 -0.14 -0.04 7.32 7.28 1s3iA1 PHE 245 H 0.19 0.83 0.37 -0.55 8.34 9.17 1s3iA1 PHE 245 HA 0.06 0.12 0.78 -0.75 4.62 4.83 1s3iA1 PHE 245 HB2 0.06 -0.01 -0.04 -0.04 3.15 3.13 1s3iA1 PHE 245 HB3 0.03 -0.08 0.07 -0.04 3.06 3.05 1s3iA1 PHE 245 HD2 0.04 -0.06 -0.17 -0.04 7.28 7.06 1s3iA1 PHE 245 HE2 0.01 0.05 -0.10 -0.04 7.38 7.31 1s3iA1 PHE 245 HZ 0.01 0.06 -0.09 -0.04 7.32 7.25 1s3iA1 ASN 246 H 0.18 0.15 0.16 -0.55 8.53 8.47 1s3iA1 ASN 246 HA 0.09 0.11 0.40 -0.75 4.76 4.60 1s3iA1 ASN 246 HB2 0.11 -0.01 -0.01 -0.04 2.88 2.92 1s3iA1 ASN 246 HB3 0.07 0.07 0.16 -0.04 2.79 3.05 1s3iA1 ASN 246 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1s3iA1 ASN 246 HD22 0.08 0.02 -0.13 -0.04 7.74 7.67 1s3iA1 SER 247 H 0.08 0.02 -0.01 -0.55 8.46 8.01 1s3iA1 SER 247 HA 0.06 0.39 0.78 -0.75 4.49 4.97 1s3iA1 SER 247 HB2 0.08 -0.04 -0.04 -0.04 3.95 3.91 1s3iA1 SER 247 HB3 0.12 0.02 0.05 -0.04 3.93 4.07 1s3iA1 THR 248 H 0.01 0.58 0.40 -0.55 8.28 8.72 1s3iA1 THR 248 HA -0.06 0.15 0.46 -0.75 4.39 4.17 1s3iA1 THR 248 HB 0.02 0.14 -0.00 -0.04 4.32 4.43 1s3iA1 THR 248 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.09 1s3iA1 LEU 249 H -0.37 0.19 0.11 -0.55 8.37 7.76 1s3iA1 LEU 249 HA -0.20 0.23 0.91 -0.75 4.35 4.53 1s3iA1 LEU 249 HB2 -0.29 0.02 0.08 -0.04 1.64 1.41 1s3iA1 LEU 249 HB3 -0.15 -0.02 0.11 -0.04 1.64 1.55 1s3iA1 LEU 249 HG -0.58 0.01 -0.10 -0.04 1.64 0.93 1s3iA1 LEU 249 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1s3iA1 LEU 249 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.68 1s3iA1 ASN 250 H -0.11 0.06 -0.07 -0.55 8.53 7.87 1s3iA1 ASN 250 HA -0.05 0.06 0.64 -0.75 4.76 4.65 1s3iA1 ASN 250 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.89 1s3iA1 ASN 250 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 1s3iA1 ASN 250 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 1s3iA1 ASN 250 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 1s3iA1 THR 251 H -0.06 0.36 0.12 -0.55 8.28 8.15 1s3iA1 THR 251 HA -0.04 0.22 0.68 -0.75 4.39 4.49 1s3iA1 THR 251 HB -0.06 0.01 -0.01 -0.04 4.32 4.22 1s3iA1 THR 251 HG23 -0.10 0.01 -0.44 -0.04 1.22 0.65 1s3iA1 SER 252 H -0.03 0.01 -0.04 -0.55 8.46 7.85 1s3iA1 SER 252 HA -0.01 -0.01 0.43 -0.75 4.49 4.15 1s3iA1 SER 252 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1s3iA1 SER 252 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1s3iA1 GLY 253 H -0.01 0.11 0.19 -0.55 8.43 8.18 1s3iA1 GLY 253 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 1s3iA1 GLY 253 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 1s3iA1 LEU 254 H -0.01 0.61 -0.38 -0.55 8.37 8.04 1s3iA1 LEU 254 HA -0.00 0.02 0.66 -0.75 4.35 4.27 1s3iA1 LEU 254 HB2 -0.02 0.24 0.08 -0.04 1.64 1.89 1s3iA1 LEU 254 HB3 -0.02 0.04 -0.08 -0.04 1.64 1.54 1s3iA1 LEU 254 HG -0.01 -0.07 -0.03 -0.04 1.64 1.49 1s3iA1 LEU 254 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.78 1s3iA1 LEU 254 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1s3iA1 SER 255 H 0.01 0.07 0.15 -0.55 8.46 8.14 1s3iA1 SER 255 HA 0.01 0.11 0.57 -0.75 4.49 4.42 1s3iA1 SER 255 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 1s3iA1 SER 255 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 1s3iA1 THR 256 H 0.03 0.13 0.09 -0.55 8.28 7.98 1s3iA1 THR 256 HA 0.04 0.27 0.85 -0.75 4.39 4.80 1s3iA1 THR 256 HB 0.10 0.01 0.17 -0.04 4.32 4.55 1s3iA1 THR 256 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 1s3iA1 GLN 257 H 0.02 -0.03 -0.29 -0.55 8.47 7.63 1s3iA1 GLN 257 HA 0.02 0.10 0.42 -0.75 4.36 4.14 1s3iA1 GLN 257 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 1s3iA1 GLN 257 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1s3iA1 GLN 257 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1s3iA1 GLN 257 HG3 0.02 -0.07 -0.07 -0.04 2.39 2.24 1s3iA1 GLN 257 HE21 0.04 0.03 -0.09 -0.04 6.97 6.90 1s3iA1 GLN 257 HE22 0.02 0.09 -0.30 -0.04 7.69 7.47 1s3iA1 GLY 258 H 0.01 0.06 0.15 -0.55 8.43 8.11 1s3iA1 GLY 258 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 1s3iA1 GLY 258 HA3 0.04 0.35 0.49 -0.51 4.01 4.38 1s3iA1 GLU 259 H 0.04 0.27 0.25 -0.55 8.60 8.61 1s3iA1 GLU 259 HA -0.09 0.05 0.62 -0.75 4.29 4.11 1s3iA1 GLU 259 HB2 -0.26 -0.05 0.10 -0.04 2.09 1.83 1s3iA1 GLU 259 HB3 -0.22 -0.01 0.18 -0.04 1.99 1.90 1s3iA1 GLU 259 HG2 -0.90 0.22 -0.07 -0.04 2.34 1.55 1s3iA1 GLU 259 HG3 -0.33 -0.08 0.11 -0.04 2.34 2.00 1s3iA1 ALA 260 H -0.05 0.07 0.19 -0.55 8.40 8.06 1s3iA1 ALA 260 HA 0.04 0.12 0.42 -0.75 4.34 4.16 1s3iA1 ALA 260 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1s3iA1 LEU 261 H 0.05 0.54 0.06 -0.55 8.37 8.47 1s3iA1 LEU 261 HA 0.22 0.10 0.73 -0.75 4.35 4.65 1s3iA1 LEU 261 HB2 0.11 -0.04 -0.17 -0.04 1.64 1.50 1s3iA1 LEU 261 HB3 -0.04 0.08 0.02 -0.04 1.64 1.66 1s3iA1 LEU 261 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 1s3iA1 LEU 261 HD13 -0.87 -0.02 -0.12 -0.04 0.93 -0.12 1s3iA1 LEU 261 HD23 -0.14 0.03 -0.23 -0.04 0.89 0.51 1s3iA1 PRO 262 HA -0.05 0.01 0.44 -0.51 4.44 4.33 1s3iA1 PRO 262 HB2 0.01 -0.03 0.02 -0.04 2.28 2.25 1s3iA1 PRO 262 HB3 -0.02 0.01 0.04 -0.04 2.02 2.02 1s3iA1 PRO 262 HG2 0.05 0.01 0.04 -0.04 2.03 2.10 1s3iA1 PRO 262 HG3 0.02 0.02 -0.02 -0.04 2.03 2.01 1s3iA1 PRO 262 HD2 0.12 0.07 0.15 -0.04 3.68 3.98 1s3iA1 PRO 262 HD3 0.13 0.22 0.01 -0.04 3.65 3.97 1s3iA1 ILE 263 H -0.14 0.17 0.12 -0.55 8.25 7.85 1s3iA1 ILE 263 HA -0.08 0.18 0.85 -0.75 4.18 4.38 1s3iA1 ILE 263 HB -0.44 0.07 0.15 -0.04 1.89 1.62 1s3iA1 ILE 263 HG12 -0.01 -0.07 -0.08 -0.04 1.49 1.29 1s3iA1 ILE 263 HG13 -0.06 0.14 -0.34 -0.04 1.21 0.90 1s3iA1 ILE 263 HG23 -0.82 -0.06 -0.15 -0.04 0.93 -0.15 1s3iA1 ILE 263 HD13 -0.18 0.08 -0.03 -0.04 0.88 0.71 1s3iA1 PRO 264 HA -0.06 -0.01 0.58 -0.51 4.44 4.44 1s3iA1 PRO 264 HB2 0.03 0.05 0.14 -0.04 2.28 2.46 1s3iA1 PRO 264 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1s3iA1 PRO 264 HG2 0.03 0.03 0.09 -0.04 2.03 2.15 1s3iA1 PRO 264 HG3 0.00 -0.01 0.07 -0.04 2.03 2.06 1s3iA1 PRO 264 HD2 0.00 0.34 0.35 -0.04 3.68 4.34 1s3iA1 PRO 264 HD3 -0.02 0.08 -0.03 -0.04 3.65 3.64 1s3iA1 GLY 265 H -0.06 0.14 0.15 -0.55 8.43 8.11 1s3iA1 GLY 265 HA2 0.03 -0.03 0.34 -0.51 4.01 3.83 1s3iA1 GLY 265 HA3 0.08 0.14 0.65 -0.51 4.01 4.37 1s3iA1 ALA 266 H -0.41 0.46 -0.32 -0.55 8.40 7.58 1s3iA1 ALA 266 HA -0.04 0.03 0.50 -0.75 4.34 4.08 1s3iA1 ALA 266 HB3 -1.06 0.03 0.04 -0.04 1.41 0.37 1s3iA1 HIS 267 H 0.20 0.19 0.12 -0.55 8.41 8.38 1s3iA1 HIS 267 HA -0.02 0.01 0.31 -0.75 4.63 4.17 1s3iA1 HIS 267 HB2 0.08 -0.01 -0.02 -0.04 3.26 3.27 1s3iA1 HIS 267 HB3 0.05 0.01 -0.01 -0.04 3.20 3.21 1s3iA1 HIS 267 HD2 0.02 -0.01 0.07 -0.04 6.97 7.00 1s3iA1 HIS 267 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 1s3iA1 ARG 268 H 0.02 0.18 -0.18 -0.55 8.46 7.92 1s3iA1 ARG 268 HA -0.22 0.20 0.77 -0.75 4.34 4.33 1s3iA1 ARG 268 HB2 -0.65 -0.07 -0.05 -0.04 1.90 1.09 1s3iA1 ARG 268 HB3 -0.70 -0.03 -0.07 -0.04 1.80 0.96 1s3iA1 ARG 268 HG2 -0.25 0.21 -0.20 -0.04 1.67 1.39 1s3iA1 ARG 268 HG3 -0.22 -0.05 -0.16 -0.04 1.67 1.20 1s3iA1 ARG 268 HD2 -0.36 -0.00 0.00 -0.04 3.22 2.82 1s3iA1 ARG 268 HD3 -0.23 0.00 -0.03 -0.04 3.22 2.92 1s3iA1 PRO 269 HA -0.14 -0.00 0.42 -0.51 4.44 4.20 1s3iA1 PRO 269 HB2 -0.06 -0.11 0.08 -0.04 2.28 2.15 1s3iA1 PRO 269 HB3 -0.06 -0.00 -0.11 -0.04 2.02 1.81 1s3iA1 PRO 269 HG2 -0.09 0.02 0.05 -0.04 2.03 1.96 1s3iA1 PRO 269 HG3 -0.10 0.02 0.06 -0.04 2.03 1.97 1s3iA1 PRO 269 HD2 -0.20 0.07 0.16 -0.04 3.68 3.67 1s3iA1 PRO 269 HD3 -0.16 0.21 0.16 -0.04 3.65 3.82 1s3iA1 GLY 270 H 0.01 -0.03 -0.12 -0.55 8.43 7.75 1s3iA1 GLY 270 HA2 0.38 -0.09 0.31 -0.51 4.01 4.11 1s3iA1 GLY 270 HA3 0.09 0.33 0.97 -0.51 4.01 4.90 1s3iA1 VAL 271 H 0.12 0.18 0.18 -0.55 8.24 8.17 1s3iA1 VAL 271 HA 0.08 0.21 0.65 -0.75 4.13 4.32 1s3iA1 VAL 271 HB 0.09 -0.14 -0.21 -0.04 2.12 1.82 1s3iA1 VAL 271 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1s3iA1 VAL 271 HG23 0.05 0.02 -0.64 -0.04 0.95 0.34 1s3iA1 VAL 272 H 0.14 0.82 0.23 -0.55 8.24 8.88 1s3iA1 VAL 272 HA 0.07 0.07 0.71 -0.75 4.13 4.23 1s3iA1 VAL 272 HB 0.36 -0.09 0.25 -0.04 2.12 2.59 1s3iA1 VAL 272 HG13 0.23 0.00 -0.03 -0.04 0.97 1.13 1s3iA1 VAL 272 HG23 0.21 0.01 -0.06 -0.04 0.95 1.07 1s3iA1 THR 273 H 0.05 0.73 0.31 -0.55 8.28 8.81 1s3iA1 THR 273 HA 0.05 0.19 0.83 -0.75 4.39 4.70 1s3iA1 THR 273 HB 0.03 -0.15 0.06 -0.04 4.32 4.22 1s3iA1 THR 273 HG23 0.03 0.17 -0.14 -0.04 1.22 1.24 1s3iA1 LYS 274 H 0.03 0.13 0.12 -0.55 8.42 8.15 1s3iA1 LYS 274 HA 0.05 0.15 0.40 -0.75 4.32 4.16 1s3iA1 LYS 274 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 1s3iA1 LYS 274 HB3 0.03 -0.03 0.12 -0.04 1.79 1.88 1s3iA1 LYS 274 HG2 0.02 0.05 -0.34 -0.04 1.46 1.15 1s3iA1 LYS 274 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1s3iA1 LYS 274 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1s3iA1 LYS 274 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1s3iA1 LYS 274 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1s3iA1 LYS 274 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1s3iA1 ALA 275 H 0.02 0.04 -0.42 -0.55 8.40 7.49 1s3iA1 ALA 275 HA 0.02 0.21 0.86 -0.75 4.34 4.67 1s3iA1 ALA 275 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 1s3iA1 GLY 276 H 0.03 0.38 -0.17 -0.55 8.43 8.12 1s3iA1 GLY 276 HA2 0.03 -0.11 0.18 -0.51 4.01 3.60 1s3iA1 GLY 276 HA3 0.01 0.23 0.77 -0.51 4.01 4.50 1s3iA1 LEU 277 H -0.04 0.82 0.24 -0.55 8.37 8.85 1s3iA1 LEU 277 HA -0.03 0.29 0.92 -0.75 4.35 4.78 1s3iA1 LEU 277 HB2 -0.08 -0.01 -0.06 -0.04 1.64 1.44 1s3iA1 LEU 277 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.55 1s3iA1 LEU 277 HG -0.18 0.03 -0.43 -0.04 1.64 1.02 1s3iA1 LEU 277 HD13 -0.09 0.04 -0.34 -0.04 0.93 0.50 1s3iA1 LEU 277 HD23 -0.41 -0.02 -0.14 -0.04 0.89 0.28 1s3iA1 ILE 278 H -0.03 0.55 0.32 -0.55 8.25 8.54 1s3iA1 ILE 278 HA -0.14 0.23 0.76 -0.75 4.18 4.28 1s3iA1 ILE 278 HB -0.01 -0.13 0.20 -0.04 1.89 1.90 1s3iA1 ILE 278 HG12 -0.03 0.02 -0.01 -0.04 1.49 1.43 1s3iA1 ILE 278 HG13 -0.02 0.03 0.01 -0.04 1.21 1.18 1s3iA1 ILE 278 HG23 -0.43 -0.01 -0.08 -0.04 0.93 0.36 1s3iA1 ILE 278 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.60 1s3iA1 LEU 279 H -0.24 0.68 0.45 -0.55 8.37 8.71 1s3iA1 LEU 279 HA 0.01 0.23 0.83 -0.75 4.35 4.67 1s3iA1 LEU 279 HB2 0.04 -0.10 -0.07 -0.04 1.64 1.47 1s3iA1 LEU 279 HB3 0.33 0.00 0.02 -0.04 1.64 1.94 1s3iA1 LEU 279 HG -0.13 0.06 -0.62 -0.04 1.64 0.90 1s3iA1 LEU 279 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.53 1s3iA1 LEU 279 HD23 -0.06 0.05 -0.04 -0.04 0.89 0.79 1s3iA1 PHE 280 H 0.29 0.30 0.16 -0.55 8.34 8.54 1s3iA1 PHE 280 HA 0.07 0.36 0.99 -0.75 4.62 5.29 1s3iA1 PHE 280 HB2 0.05 -0.02 0.07 -0.04 3.15 3.21 1s3iA1 PHE 280 HB3 0.08 0.03 -0.01 -0.04 3.06 3.11 1s3iA1 PHE 280 HD2 0.00 0.11 -0.24 -0.04 7.28 7.12 1s3iA1 PHE 280 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.19 1s3iA1 PHE 280 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 1s3iA1 GLY 281 H 0.13 0.37 0.29 -0.55 8.43 8.68 1s3iA1 GLY 281 HA2 0.17 0.36 0.76 -0.51 4.01 4.80 1s3iA1 GLY 281 HA3 0.07 -0.30 0.52 -0.51 4.01 3.79 1s3iA1 ASN 282 H 0.02 0.48 0.14 -0.55 8.53 8.62 1s3iA1 ASN 282 HA -0.46 0.18 0.73 -0.75 4.76 4.46 1s3iA1 ASN 282 HB2 -0.04 0.06 0.16 -0.04 2.88 3.02 1s3iA1 ASN 282 HB3 0.03 0.08 0.20 -0.04 2.79 3.07 1s3iA1 ASN 282 HD21 -0.01 0.06 -0.25 -0.04 7.03 6.79 1s3iA1 ASN 282 HD22 0.01 0.03 -0.19 -0.04 7.74 7.55 1s3iA1 ASP 283 H -0.08 -0.13 -0.43 -0.55 8.40 7.22 1s3iA1 ASP 283 HA -0.09 0.28 0.72 -0.75 4.63 4.79 1s3iA1 ASP 283 HB2 -0.02 0.10 0.16 -0.04 2.71 2.91 1s3iA1 ASP 283 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 1s3iA1 ASP 284 H -0.12 0.35 -0.29 -0.55 8.40 7.80 1s3iA1 ASP 284 HA 0.20 0.12 0.30 -0.75 4.63 4.50 1s3iA1 ASP 284 HB2 0.03 -0.02 -0.35 -0.04 2.71 2.33 1s3iA1 ASP 284 HB3 0.08 0.07 0.04 -0.04 2.70 2.84 1s3iA1 ARG 285 H 0.04 -0.20 -0.45 -0.55 8.46 7.30 1s3iA1 ARG 285 HA 0.04 0.20 0.79 -0.75 4.34 4.62 1s3iA1 ARG 285 HB2 0.01 -0.25 0.10 -0.04 1.90 1.71 1s3iA1 ARG 285 HB3 -0.01 0.11 0.10 -0.04 1.80 1.95 1s3iA1 ARG 285 HG2 0.02 0.13 -0.02 -0.04 1.67 1.76 1s3iA1 ARG 285 HG3 0.00 -0.05 0.04 -0.04 1.67 1.63 1s3iA1 ARG 285 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 1s3iA1 ARG 285 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.21 1s3iA1 MET 286 H -0.07 0.12 0.20 -0.55 8.47 8.17 1s3iA1 MET 286 HA -0.38 0.44 0.98 -0.75 4.52 4.80 1s3iA1 MET 286 HB2 -0.16 -0.08 0.07 -0.04 2.15 1.94 1s3iA1 MET 286 HB3 -0.33 0.08 0.05 -0.04 2.03 1.80 1s3iA1 MET 286 HG2 -0.94 0.05 -0.13 -0.04 2.63 1.57 1s3iA1 MET 286 HG3 -0.11 -0.05 -0.08 -0.04 2.56 2.28 1s3iA1 MET 286 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.11 1s3iA1 LEU 287 H -0.21 0.69 0.41 -0.55 8.37 8.72 1s3iA1 LEU 287 HA -0.12 0.17 0.53 -0.75 4.35 4.17 1s3iA1 LEU 287 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 1s3iA1 LEU 287 HB3 -0.06 0.02 0.10 -0.04 1.64 1.65 1s3iA1 LEU 287 HG 0.03 0.09 -0.11 -0.04 1.64 1.60 1s3iA1 LEU 287 HD13 0.03 -0.04 -0.29 -0.04 0.93 0.59 1s3iA1 LEU 287 HD23 0.05 -0.01 -0.24 -0.04 0.89 0.65 1s3iA1 LEU 288 H -0.08 0.72 0.28 -0.55 8.37 8.75 1s3iA1 LEU 288 HA -0.09 0.31 0.93 -0.75 4.35 4.74 1s3iA1 LEU 288 HB2 -0.07 -0.01 -0.23 -0.04 1.64 1.29 1s3iA1 LEU 288 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.50 1s3iA1 LEU 288 HG -0.02 -0.01 -0.61 -0.04 1.64 0.95 1s3iA1 LEU 288 HD13 -0.03 0.02 -0.53 -0.04 0.93 0.35 1s3iA1 LEU 288 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1s3iA1 VAL 289 H -0.11 0.76 0.20 -0.55 8.24 8.54 1s3iA1 VAL 289 HA -0.01 0.14 0.82 -0.75 4.13 4.33 1s3iA1 VAL 289 HB -0.31 0.08 0.09 -0.04 2.12 1.94 1s3iA1 VAL 289 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 1s3iA1 VAL 289 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 1s3iA1 LYS 290 H 0.05 0.50 0.22 -0.55 8.42 8.63 1s3iA1 LYS 290 HA 0.03 0.07 0.69 -0.75 4.32 4.35 1s3iA1 LYS 290 HB2 0.06 0.05 0.22 -0.04 1.87 2.16 1s3iA1 LYS 290 HB3 0.05 -0.08 0.11 -0.04 1.79 1.82 1s3iA1 LYS 290 HG2 0.02 0.09 0.03 -0.04 1.46 1.56 1s3iA1 LYS 290 HG3 0.03 0.18 0.06 -0.04 1.46 1.68 1s3iA1 LYS 290 HD2 0.03 -0.04 0.04 -0.04 1.69 1.69 1s3iA1 LYS 290 HD3 0.03 -0.04 0.04 -0.04 1.68 1.66 1s3iA1 LYS 290 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1s3iA1 LYS 290 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1s3iA1 ASN 291 H 0.13 0.53 0.18 -0.55 8.53 8.83 1s3iA1 ASN 291 HA 0.14 0.10 1.14 -0.75 4.76 5.38 1s3iA1 ASN 291 HB2 0.25 -0.11 -0.03 -0.04 2.88 2.95 1s3iA1 ASN 291 HB3 0.22 0.10 -0.04 -0.04 2.79 3.03 1s3iA1 ASN 291 HD21 0.05 -0.04 -0.11 -0.04 7.03 6.89 1s3iA1 ASN 291 HD22 0.09 0.28 -0.26 -0.04 7.74 7.80 1s3iA1 ILE 292 H 0.20 0.50 0.19 -0.55 8.25 8.59 1s3iA1 ILE 292 HA 0.30 0.36 0.99 -0.75 4.18 5.07 1s3iA1 ILE 292 HB 0.25 -0.02 -0.06 -0.04 1.89 2.03 1s3iA1 ILE 292 HG12 0.45 0.05 -0.13 -0.04 1.49 1.82 1s3iA1 ILE 292 HG13 0.19 -0.15 -0.44 -0.04 1.21 0.76 1s3iA1 ILE 292 HG23 0.25 -0.00 -0.16 -0.04 0.93 0.97 1s3iA1 ILE 292 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 1s3iA1 GLN 293 H 0.17 0.61 0.28 -0.55 8.47 8.98 1s3iA1 GLN 293 HA 0.16 0.32 0.72 -0.75 4.36 4.80 1s3iA1 GLN 293 HB2 0.46 -0.05 -0.08 -0.04 2.15 2.44 1s3iA1 GLN 293 HB3 0.24 -0.04 -0.00 -0.04 2.02 2.17 1s3iA1 GLN 293 HG2 0.09 0.05 -0.35 -0.04 2.40 2.15 1s3iA1 GLN 293 HG3 0.10 -0.02 -0.42 -0.04 2.39 2.01 1s3iA1 GLN 293 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1s3iA1 GLN 293 HE22 0.03 0.28 -0.11 -0.04 7.69 7.84 1s3iA1 LEU 294 H 0.08 0.56 0.15 -0.55 8.37 8.61 1s3iA1 LEU 294 HA 0.07 0.18 0.65 -0.75 4.35 4.50 1s3iA1 LEU 294 HB2 0.02 -0.17 0.04 -0.04 1.64 1.49 1s3iA1 LEU 294 HB3 0.03 0.00 0.13 -0.04 1.64 1.77 1s3iA1 LEU 294 HG 0.05 0.14 0.04 -0.04 1.64 1.83 1s3iA1 LEU 294 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1s3iA1 LEU 294 HD23 0.17 0.01 -0.13 -0.04 0.89 0.89 1s3iA1 GLU 295 H 0.01 0.22 0.22 -0.55 8.60 8.50 1s3iA1 GLU 295 HA -0.05 0.11 0.34 -0.75 4.29 3.93 1s3iA1 GLU 295 HB2 -0.04 0.08 0.28 -0.04 2.09 2.37 1s3iA1 GLU 295 HB3 -0.03 0.00 0.14 -0.04 1.99 2.06 1s3iA1 GLU 295 HG2 -0.07 0.02 0.02 -0.04 2.34 2.28 1s3iA1 GLU 295 HG3 -0.13 0.03 0.15 -0.04 2.34 2.34 1s3iA1 ASP 296 H -0.01 0.04 -0.29 -0.55 8.40 7.59 1s3iA1 ASP 296 HA -0.02 0.19 0.71 -0.75 4.63 4.76 1s3iA1 ASP 296 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 1s3iA1 ASP 296 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1s3iA1 GLY 297 H 0.00 0.65 -0.43 -0.55 8.43 8.11 1s3iA1 GLY 297 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1s3iA1 GLY 297 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 1s3iA1 LYS 298 H 0.01 -0.00 -0.27 -0.55 8.42 7.61 1s3iA1 LYS 298 HA 0.01 0.10 0.58 -0.75 4.32 4.25 1s3iA1 LYS 298 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 1s3iA1 LYS 298 HB3 0.01 -0.11 0.08 -0.04 1.79 1.72 1s3iA1 LYS 298 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.31 1s3iA1 LYS 298 HG3 0.02 0.08 -0.45 -0.04 1.46 1.07 1s3iA1 LYS 298 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1s3iA1 LYS 298 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1s3iA1 LYS 298 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1s3iA1 LYS 298 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1s3iA1 MET 299 H 0.02 0.15 0.25 -0.55 8.47 8.34 1s3iA1 MET 299 HA 0.09 0.20 0.93 -0.75 4.52 4.99 1s3iA1 MET 299 HB2 0.00 -0.00 0.17 -0.04 2.15 2.28 1s3iA1 MET 299 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.95 1s3iA1 MET 299 HG2 0.02 0.01 -0.05 -0.04 2.63 2.58 1s3iA1 MET 299 HG3 -0.07 -0.04 -0.02 -0.04 2.56 2.39 1s3iA1 MET 299 HE3 -0.02 -0.03 -0.12 -0.04 2.10 1.89 1s3iA1 MET 300 H 0.11 0.60 0.32 -0.55 8.47 8.95 1s3iA1 MET 300 HA 0.05 0.11 0.65 -0.75 4.52 4.58 1s3iA1 MET 300 HB2 0.06 0.05 0.01 -0.04 2.15 2.23 1s3iA1 MET 300 HB3 0.05 0.02 -0.32 -0.04 2.03 1.74 1s3iA1 MET 300 HG2 0.13 0.05 -0.15 -0.04 2.63 2.61 1s3iA1 MET 300 HG3 0.14 -0.05 -0.48 -0.04 2.56 2.12 1s3iA1 MET 300 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.90 1s3iA1 PRO 301 HA 0.08 0.23 0.83 -0.51 4.44 5.07 1s3iA1 PRO 301 HB2 0.06 -0.11 0.08 -0.04 2.28 2.26 1s3iA1 PRO 301 HB3 0.05 0.09 0.15 -0.04 2.02 2.27 1s3iA1 PRO 301 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 1s3iA1 PRO 301 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 1s3iA1 PRO 301 HD2 0.05 0.12 0.23 -0.04 3.68 4.03 1s3iA1 PRO 301 HD3 0.04 0.14 0.12 -0.04 3.65 3.91 1s3iA1 ALA 302 H 0.09 0.90 0.22 -0.55 8.40 9.06 1s3iA1 ALA 302 HA 0.13 0.05 0.25 -0.75 4.34 4.02 1s3iA1 ALA 302 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 1s3iA1 SER 303 H 0.07 0.11 -0.40 -0.55 8.46 7.69 1s3iA1 SER 303 HA 0.08 0.22 0.30 -0.75 4.49 4.34 1s3iA1 SER 303 HB2 0.06 -0.04 0.00 -0.04 3.95 3.93 1s3iA1 SER 303 HB3 0.05 -0.03 -0.15 -0.04 3.93 3.75 1s3iA1 GLN 304 H 0.09 0.38 -0.43 -0.55 8.47 7.96 1s3iA1 GLN 304 HA 0.11 0.16 0.86 -0.75 4.36 4.73 1s3iA1 GLN 304 HB2 0.04 -0.01 0.19 -0.04 2.15 2.33 1s3iA1 GLN 304 HB3 0.06 0.06 0.02 -0.04 2.02 2.11 1s3iA1 GLN 304 HG2 0.05 -0.07 -0.04 -0.04 2.40 2.31 1s3iA1 GLN 304 HG3 0.06 0.23 0.04 -0.04 2.39 2.68 1s3iA1 GLN 304 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 1s3iA1 GLN 304 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 1s3iA1 PHE 305 H 0.21 0.43 -0.39 -0.55 8.34 8.04 1s3iA1 PHE 305 HA -0.10 0.08 0.36 -0.75 4.62 4.21 1s3iA1 PHE 305 HB2 -0.10 0.13 0.06 -0.04 3.15 3.21 1s3iA1 PHE 305 HB3 -0.34 -0.04 0.04 -0.04 3.06 2.68 1s3iA1 PHE 305 HD2 -1.07 -0.01 -0.11 -0.04 7.28 6.04 1s3iA1 PHE 305 HE2 -0.20 -0.03 -0.07 -0.04 7.38 7.05 1s3iA1 PHE 305 HZ -0.07 0.01 -0.06 -0.04 7.32 7.15 1s3iA1 PHE 306 H 0.23 0.13 -0.16 -0.55 8.34 7.99 1s3iA1 PHE 306 HA -0.09 0.18 0.65 -0.75 4.62 4.61 1s3iA1 PHE 306 HB2 0.07 -0.01 0.03 -0.04 3.15 3.20 1s3iA1 PHE 306 HB3 0.03 -0.00 0.14 -0.04 3.06 3.19 1s3iA1 PHE 306 HD2 0.11 -0.00 0.01 -0.04 7.28 7.36 1s3iA1 PHE 306 HE2 0.17 0.03 -0.06 -0.04 7.38 7.48 1s3iA1 PHE 306 HZ 0.20 0.09 0.04 -0.04 7.32 7.61 1s3iA1 LYS 307 H 0.06 0.08 -0.93 -0.55 8.42 7.07 1s3iA1 LYS 307 HA 0.03 0.13 0.11 -0.75 4.32 3.84 1s3iA1 LYS 307 HB2 -0.01 0.03 -0.60 -0.04 1.87 1.25 1s3iA1 LYS 307 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1s3iA1 LYS 307 HG2 -0.02 -0.06 -0.05 -0.04 1.46 1.30 1s3iA1 LYS 307 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1s3iA1 LYS 307 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.58 1s3iA1 LYS 307 HD3 -0.12 0.13 -0.18 -0.04 1.68 1.48 1s3iA1 LYS 307 HE2 -0.05 -0.06 -0.05 -0.04 2.99 2.79 1s3iA1 LYS 307 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79