============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 7 0.840 -3.951 44.626 31.203 -99.200 -91.000 PHE 10 1.000 -16.193 45.407 31.615 -99.200 -91.000 TYR 14 0.840 -18.738 32.312 44.688 -99.200 -91.000 PHE 47 1.000 21.102 54.381 24.397 -99.200 -91.000 TRP 55 1.040 -8.409 52.276 40.136 -99.200 -91.000 TRP6 55 1.020 -10.264 50.933 39.532 -99.200 -91.000 PHE 61 1.000 -4.521 57.128 49.982 -99.200 -91.000 PHE 71 1.000 15.547 54.956 33.789 -99.200 -91.000 TRP 72 1.040 14.603 49.059 26.629 -99.200 -91.000 TRP6 72 1.020 12.523 49.834 27.438 -99.200 -91.000 TYR 75 0.840 25.080 46.552 19.026 -99.200 -91.000 PHE 89 1.000 10.911 31.172 40.248 -99.200 -91.000 TYR 96 0.840 4.124 33.703 36.176 -99.200 -91.000 TYR 102 0.840 -12.377 39.239 35.160 -99.200 -91.000 PHE 107 1.000 -6.257 28.553 44.423 -99.200 -91.000 PHE 114 1.000 8.323 34.814 42.011 -99.200 -91.000 PHE 115 1.000 13.142 41.500 46.039 -99.200 -91.000 TYR 117 0.840 7.270 46.666 35.665 -99.200 -91.000 TYR 121 0.840 0.846 53.925 45.702 -99.200 -91.000 TYR 130 0.840 13.096 46.274 43.775 -99.200 -91.000 TYR 137 0.840 22.601 36.287 23.244 -99.200 -91.000 TYR 145 0.840 14.189 34.900 29.996 -99.200 -91.000 TYR 148 0.840 22.860 42.678 42.293 -99.200 -91.000 PHE 164 1.000 22.927 35.649 39.684 -99.200 -91.000 TRP 170 1.040 15.451 24.766 22.280 -99.200 -91.000 TRP6 170 1.020 14.222 22.768 22.027 -99.200 -91.000 TYR 181 0.840 19.312 28.031 42.296 -99.200 -91.000 PHE 195 1.000 9.502 26.704 35.436 -99.200 -91.000 TYR 200 0.840 4.213 16.244 22.229 -99.200 -91.000 PHE 202 1.000 -2.838 17.238 23.015 -99.200 -91.000 TRP 212 1.040 9.800 19.705 41.073 -99.200 -91.000 TRP6 212 1.020 11.894 20.755 41.395 -99.200 -91.000 TYR 213 0.840 6.755 26.193 39.753 -99.200 -91.000 TYR 227 0.840 0.638 23.897 31.541 -99.200 -91.000 TYR 230 0.840 -8.305 20.189 21.311 -99.200 -91.000 PHE 232 1.000 -12.703 22.004 21.818 -99.200 -91.000 TYR 240 0.840 -5.088 25.090 38.092 -99.200 -91.000 TYR 253 0.840 -10.671 20.660 41.784 -99.200 -91.000 TYR 259 0.840 -16.251 33.488 21.469 -99.200 -91.000 PHE 261 1.000 -17.227 40.192 20.643 -99.200 -91.000 PHE 275 1.000 -1.990 24.383 46.216 -99.200 -91.000 PHE 287 1.000 -11.613 47.136 27.523 -99.200 -91.000 PHE 289 1.000 -6.618 50.458 26.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6prnA1 MET 1 HA 0.03 -0.08 0.26 -0.75 4.52 3.97 6prnA1 MET 1 HB2 0.03 0.00 0.10 -0.04 2.15 2.24 6prnA1 MET 1 HB3 0.04 0.00 0.06 -0.04 2.03 2.10 6prnA1 MET 1 HG2 0.04 0.07 -0.23 -0.04 2.63 2.47 6prnA1 MET 1 HG3 0.03 -0.02 0.03 -0.04 2.56 2.57 6prnA1 MET 1 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.10 6prnA1 ILE 2 H 0.03 0.15 0.16 -0.55 8.25 8.05 6prnA1 ILE 2 HA 0.04 0.32 1.08 -0.75 4.18 4.86 6prnA1 ILE 2 HB 0.03 -0.05 0.13 -0.04 1.89 1.95 6prnA1 ILE 2 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 6prnA1 ILE 2 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.94 6prnA1 ILE 2 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 6prnA1 ILE 2 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 6prnA1 SER 3 H 0.06 0.73 0.38 -0.55 8.46 9.09 6prnA1 SER 3 HA 0.05 0.20 0.65 -0.75 4.49 4.64 6prnA1 SER 3 HB2 0.07 0.02 0.06 -0.04 3.95 4.05 6prnA1 SER 3 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 6prnA1 LEU 4 H 0.07 0.24 0.20 -0.55 8.37 8.33 6prnA1 LEU 4 HA 0.08 0.43 1.23 -0.75 4.35 5.34 6prnA1 LEU 4 HB2 0.08 -0.03 0.09 -0.04 1.64 1.73 6prnA1 LEU 4 HB3 0.09 0.03 0.07 -0.04 1.64 1.79 6prnA1 LEU 4 HG 0.05 -0.02 -0.07 -0.04 1.64 1.55 6prnA1 LEU 4 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 6prnA1 LEU 4 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.68 6prnA1 ASN 5 H 0.09 0.53 0.39 -0.55 8.53 8.99 6prnA1 ASN 5 HA 0.15 0.18 0.69 -0.75 4.76 5.03 6prnA1 ASN 5 HB2 0.04 -0.09 0.16 -0.04 2.88 2.95 6prnA1 ASN 5 HB3 0.07 0.10 -0.10 -0.04 2.79 2.81 6prnA1 ASN 5 HD21 0.04 -0.00 -0.15 -0.04 7.03 6.88 6prnA1 ASN 5 HD22 0.06 0.01 -0.24 -0.04 7.74 7.53 6prnA1 GLY 6 H -0.08 0.12 0.30 -0.55 8.43 8.22 6prnA1 GLY 6 HA2 -0.10 0.03 0.48 -0.51 4.01 3.91 6prnA1 GLY 6 HA3 -0.07 0.30 0.61 -0.51 4.01 4.33 6prnA1 TYR 7 H -0.52 0.62 0.45 -0.55 8.29 8.29 6prnA1 TYR 7 HA -1.08 0.17 0.96 -0.75 4.56 3.86 6prnA1 TYR 7 HB2 -0.33 0.14 0.08 -0.04 3.06 2.91 6prnA1 TYR 7 HB3 -0.32 -0.04 -0.20 -0.04 2.98 2.37 6prnA1 TYR 7 HD2 -0.17 0.01 -0.31 -0.04 7.15 6.65 6prnA1 TYR 7 HE2 -0.07 0.01 -0.16 -0.04 6.85 6.58 6prnA1 GLY 8 H -0.63 0.62 0.46 -0.55 8.43 8.34 6prnA1 GLY 8 HA2 -0.07 0.31 1.02 -0.51 4.01 4.76 6prnA1 GLY 8 HA3 -0.35 -0.02 0.48 -0.51 4.01 3.62 6prnA1 ARG 9 H 0.14 0.55 0.44 -0.55 8.46 9.03 6prnA1 ARG 9 HA 0.02 0.30 0.84 -0.75 4.34 4.75 6prnA1 ARG 9 HB2 0.21 0.12 0.20 -0.04 1.90 2.39 6prnA1 ARG 9 HB3 0.13 -0.03 -0.07 -0.04 1.80 1.79 6prnA1 ARG 9 HG2 0.21 -0.12 0.04 -0.04 1.67 1.76 6prnA1 ARG 9 HG3 0.36 -0.01 -0.28 -0.04 1.67 1.70 6prnA1 ARG 9 HD2 0.05 0.26 -0.09 -0.04 3.22 3.41 6prnA1 ARG 9 HD3 0.16 -0.04 -0.14 -0.04 3.22 3.16 6prnA1 PHE 10 H -0.24 0.53 0.44 -0.55 8.34 8.51 6prnA1 PHE 10 HA 0.19 0.26 0.73 -0.75 4.62 5.04 6prnA1 PHE 10 HB2 0.10 -0.00 0.15 -0.04 3.15 3.36 6prnA1 PHE 10 HB3 0.17 0.06 -0.03 -0.04 3.06 3.22 6prnA1 PHE 10 HD2 0.17 0.00 -0.17 -0.04 7.28 7.24 6prnA1 PHE 10 HE2 0.10 0.00 -0.05 -0.04 7.38 7.39 6prnA1 PHE 10 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 6prnA1 GLY 11 H 0.18 0.45 0.32 -0.55 8.43 8.83 6prnA1 GLY 11 HA2 -0.13 0.01 0.43 -0.51 4.01 3.81 6prnA1 GLY 11 HA3 -0.79 0.11 0.90 -0.51 4.01 3.71 6prnA1 LEU 12 H -0.03 0.67 0.51 -0.55 8.37 8.97 6prnA1 LEU 12 HA 0.12 0.27 1.01 -0.75 4.35 4.99 6prnA1 LEU 12 HB2 0.06 -0.04 0.22 -0.04 1.64 1.84 6prnA1 LEU 12 HB3 0.09 0.01 0.03 -0.04 1.64 1.73 6prnA1 LEU 12 HG 0.04 -0.06 -0.04 -0.04 1.64 1.54 6prnA1 LEU 12 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.91 6prnA1 LEU 12 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 6prnA1 GLN 13 H 0.13 0.66 0.41 -0.55 8.47 9.13 6prnA1 GLN 13 HA 0.15 0.19 1.07 -0.75 4.36 5.01 6prnA1 GLN 13 HB2 0.11 -0.04 -0.06 -0.04 2.15 2.12 6prnA1 GLN 13 HB3 0.07 -0.03 0.13 -0.04 2.02 2.15 6prnA1 GLN 13 HG2 0.02 0.09 -0.25 -0.04 2.40 2.22 6prnA1 GLN 13 HG3 -0.02 -0.03 -0.06 -0.04 2.39 2.24 6prnA1 GLN 13 HE21 -0.06 0.02 -0.09 -0.04 6.97 6.79 6prnA1 GLN 13 HE22 -0.08 -0.02 -0.12 -0.04 7.69 7.44 6prnA1 TYR 14 H 0.19 0.89 0.42 -0.55 8.29 9.24 6prnA1 TYR 14 HA 0.02 0.31 1.00 -0.75 4.56 5.14 6prnA1 TYR 14 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.95 6prnA1 TYR 14 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 6prnA1 TYR 14 HD2 0.02 -0.06 -0.21 -0.04 7.15 6.85 6prnA1 TYR 14 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.71 6prnA1 VAL 15 H -0.38 0.63 0.24 -0.55 8.24 8.18 6prnA1 VAL 15 HA -0.23 0.19 1.06 -0.75 4.13 4.40 6prnA1 VAL 15 HB -0.15 0.00 0.17 -0.04 2.12 2.11 6prnA1 VAL 15 HG13 -0.09 0.03 -0.12 -0.04 0.97 0.74 6prnA1 VAL 15 HG23 -0.07 -0.01 -0.13 -0.04 0.95 0.70 6prnA1 GLU 16 H -0.34 0.69 0.26 -0.55 8.60 8.66 6prnA1 GLU 16 HA -0.41 -0.06 0.54 -0.75 4.29 3.60 6prnA1 GLU 16 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 6prnA1 GLU 16 HB3 -0.05 -0.04 0.26 -0.04 1.99 2.12 6prnA1 GLU 16 HG2 -0.01 0.05 -0.16 -0.04 2.34 2.18 6prnA1 GLU 16 HG3 0.06 -0.08 0.09 -0.04 2.34 2.37 6prnA1 ASP 17 H -0.08 0.06 0.24 -0.55 8.40 8.07 6prnA1 ASP 17 HA -0.03 -0.03 0.36 -0.75 4.63 4.17 6prnA1 ASP 17 HB2 -0.03 0.15 -0.10 -0.04 2.71 2.69 6prnA1 ASP 17 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 6prnA1 ARG 18 H -0.09 0.12 -0.07 -0.55 8.46 7.86 6prnA1 ARG 18 HA -0.07 0.06 0.22 -0.75 4.34 3.81 6prnA1 ARG 18 HB2 -0.10 0.12 0.10 -0.04 1.90 1.98 6prnA1 ARG 18 HB3 -0.05 -0.02 -0.15 -0.04 1.80 1.54 6prnA1 ARG 18 HG2 -0.04 -0.03 -0.10 -0.04 1.67 1.45 6prnA1 ARG 18 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53 6prnA1 ARG 18 HD2 -0.03 0.08 -0.10 -0.04 3.22 3.13 6prnA1 ARG 18 HD3 -0.04 -0.08 -0.06 -0.04 3.22 3.00 6prnA1 GLY 19 H -0.03 0.11 -0.22 -0.55 8.43 7.74 6prnA1 GLY 19 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 6prnA1 GLY 19 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 6prnA1 VAL 20 H -0.01 0.16 0.10 -0.55 8.24 7.94 6prnA1 VAL 20 HA -0.01 0.00 0.46 -0.75 4.13 3.83 6prnA1 VAL 20 HB -0.01 0.02 0.16 -0.04 2.12 2.25 6prnA1 VAL 20 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 6prnA1 VAL 20 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 6prnA1 GLY 21 H -0.00 0.11 0.24 -0.55 8.43 8.23 6prnA1 GLY 21 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 6prnA1 GLY 21 HA3 -0.00 0.07 0.45 -0.51 4.01 4.02 6prnA1 LEU 22 H -0.01 0.50 -0.21 -0.55 8.37 8.11 6prnA1 LEU 22 HA -0.00 0.17 0.87 -0.75 4.35 4.64 6prnA1 LEU 22 HB2 -0.02 -0.04 -0.19 -0.04 1.64 1.35 6prnA1 LEU 22 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 6prnA1 LEU 22 HG -0.01 0.06 -0.44 -0.04 1.64 1.21 6prnA1 LEU 22 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 6prnA1 LEU 22 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 6prnA1 GLU 23 H 0.00 0.16 0.10 -0.55 8.60 8.31 6prnA1 GLU 23 HA 0.02 0.03 0.54 -0.75 4.29 4.13 6prnA1 GLU 23 HB2 0.02 -0.00 0.14 -0.04 2.09 2.20 6prnA1 GLU 23 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 6prnA1 GLU 23 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 6prnA1 GLU 23 HG3 0.04 0.09 0.09 -0.04 2.34 2.52 6prnA1 ASP 24 H 0.03 0.10 0.23 -0.55 8.40 8.22 6prnA1 ASP 24 HA -0.07 0.12 0.52 -0.75 4.63 4.44 6prnA1 ASP 24 HB2 0.11 -0.03 0.19 -0.04 2.71 2.94 6prnA1 ASP 24 HB3 -0.14 -0.02 0.01 -0.04 2.70 2.50 6prnA1 THR 25 H 0.09 0.03 -0.02 -0.55 8.28 7.83 6prnA1 THR 25 HA 0.13 0.37 1.05 -0.75 4.39 5.19 6prnA1 THR 25 HB 0.11 -0.04 0.13 -0.04 4.32 4.48 6prnA1 THR 25 HG23 0.10 -0.00 -0.14 -0.04 1.22 1.14 6prnA1 ILE 26 H 0.07 0.57 0.33 -0.55 8.25 8.68 6prnA1 ILE 26 HA 0.06 0.19 0.77 -0.75 4.18 4.44 6prnA1 ILE 26 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 6prnA1 ILE 26 HG12 0.03 0.10 0.02 -0.04 1.49 1.60 6prnA1 ILE 26 HG13 0.06 -0.10 -0.37 -0.04 1.21 0.76 6prnA1 ILE 26 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 6prnA1 ILE 26 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 6prnA1 ILE 27 H 0.07 0.16 0.14 -0.55 8.25 8.08 6prnA1 ILE 27 HA 0.12 0.32 1.07 -0.75 4.18 4.93 6prnA1 ILE 27 HB 0.09 -0.04 0.23 -0.04 1.89 2.12 6prnA1 ILE 27 HG12 0.09 0.04 0.00 -0.04 1.49 1.58 6prnA1 ILE 27 HG13 0.07 -0.07 -0.13 -0.04 1.21 1.04 6prnA1 ILE 27 HG23 0.14 0.01 -0.03 -0.04 0.93 1.01 6prnA1 ILE 27 HD13 0.05 -0.00 0.01 -0.04 0.88 0.89 6prnA1 SER 28 H 0.20 0.38 0.18 -0.55 8.46 8.67 6prnA1 SER 28 HA 0.08 0.13 0.90 -0.75 4.49 4.85 6prnA1 SER 28 HB2 0.07 0.00 -0.07 -0.04 3.95 3.91 6prnA1 SER 28 HB3 0.21 -0.03 -0.07 -0.04 3.93 4.00 6prnA1 SER 29 H 0.06 0.16 0.27 -0.55 8.46 8.40 6prnA1 SER 29 HA 0.30 0.24 0.84 -0.75 4.49 5.12 6prnA1 SER 29 HB2 0.40 0.15 0.21 -0.04 3.95 4.66 6prnA1 SER 29 HB3 0.34 -0.06 -0.19 -0.04 3.93 3.98 6prnA1 ARG 30 H 0.26 0.60 0.40 -0.55 8.46 9.16 6prnA1 ARG 30 HA 0.11 0.26 0.89 -0.75 4.34 4.85 6prnA1 ARG 30 HB2 0.00 0.01 -0.08 -0.04 1.90 1.79 6prnA1 ARG 30 HB3 0.12 -0.05 -0.01 -0.04 1.80 1.82 6prnA1 ARG 30 HG2 -0.09 -0.06 -0.50 -0.04 1.67 0.98 6prnA1 ARG 30 HG3 -0.03 0.13 -0.05 -0.04 1.67 1.68 6prnA1 ARG 30 HD2 0.19 -0.02 -0.17 -0.04 3.22 3.19 6prnA1 ARG 30 HD3 0.00 -0.02 -0.17 -0.04 3.22 2.99 6prnA1 LEU 31 H 0.30 0.61 0.35 -0.55 8.37 9.08 6prnA1 LEU 31 HA 0.04 0.24 1.12 -0.75 4.35 5.00 6prnA1 LEU 31 HB2 0.18 -0.00 0.05 -0.04 1.64 1.82 6prnA1 LEU 31 HB3 0.25 -0.06 0.16 -0.04 1.64 1.96 6prnA1 LEU 31 HG 0.10 0.01 -0.27 -0.04 1.64 1.44 6prnA1 LEU 31 HD13 0.23 0.04 0.01 -0.04 0.93 1.17 6prnA1 LEU 31 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 6prnA1 ARG 32 H -0.32 0.73 0.37 -0.55 8.46 8.69 6prnA1 ARG 32 HA -0.10 0.27 1.11 -0.75 4.34 4.87 6prnA1 ARG 32 HB2 -0.46 0.02 -0.00 -0.04 1.90 1.42 6prnA1 ARG 32 HB3 -1.29 -0.03 0.17 -0.04 1.80 0.61 6prnA1 ARG 32 HG2 -0.17 -0.03 -0.10 -0.04 1.67 1.33 6prnA1 ARG 32 HG3 -0.16 -0.02 -0.39 -0.04 1.67 1.06 6prnA1 ARG 32 HD2 -0.03 0.10 -0.07 -0.04 3.22 3.18 6prnA1 ARG 32 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 6prnA1 ILE 33 H 0.01 0.83 0.38 -0.55 8.25 8.92 6prnA1 ILE 33 HA 0.09 0.22 1.12 -0.75 4.18 4.85 6prnA1 ILE 33 HB 0.07 0.00 0.15 -0.04 1.89 2.06 6prnA1 ILE 33 HG12 0.10 -0.04 -0.23 -0.04 1.49 1.28 6prnA1 ILE 33 HG13 0.07 0.00 -0.08 -0.04 1.21 1.17 6prnA1 ILE 33 HG23 0.09 0.01 -0.14 -0.04 0.93 0.84 6prnA1 ILE 33 HD13 0.26 0.04 -0.09 -0.04 0.88 1.04 6prnA1 ASN 34 H 0.06 0.81 0.43 -0.55 8.53 9.29 6prnA1 ASN 34 HA 0.06 0.22 1.07 -0.75 4.76 5.36 6prnA1 ASN 34 HB2 0.05 -0.07 0.08 -0.04 2.88 2.89 6prnA1 ASN 34 HB3 0.06 0.03 -0.06 -0.04 2.79 2.78 6prnA1 ASN 34 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.85 6prnA1 ASN 34 HD22 0.02 -0.04 -0.18 -0.04 7.74 7.50 6prnA1 ILE 35 H 0.07 0.79 0.39 -0.55 8.25 8.95 6prnA1 ILE 35 HA 0.06 0.24 0.99 -0.75 4.18 4.73 6prnA1 ILE 35 HB 0.05 -0.06 0.17 -0.04 1.89 2.00 6prnA1 ILE 35 HG12 0.05 0.03 -0.08 -0.04 1.49 1.45 6prnA1 ILE 35 HG13 0.06 -0.07 -0.36 -0.04 1.21 0.80 6prnA1 ILE 35 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 6prnA1 ILE 35 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 6prnA1 VAL 36 H 0.08 0.76 0.35 -0.55 8.24 8.88 6prnA1 VAL 36 HA 0.12 0.29 1.25 -0.75 4.13 5.04 6prnA1 VAL 36 HB 0.13 -0.05 0.12 -0.04 2.12 2.28 6prnA1 VAL 36 HG13 0.35 0.00 -0.19 -0.04 0.97 1.09 6prnA1 VAL 36 HG23 0.15 -0.02 -0.23 -0.04 0.95 0.81 6prnA1 GLY 37 H -0.00 0.66 0.40 -0.55 8.43 8.95 6prnA1 GLY 37 HA2 0.02 0.30 1.06 -0.51 4.01 4.89 6prnA1 GLY 37 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.81 6prnA1 THR 38 H 0.02 0.88 0.39 -0.55 8.28 9.02 6prnA1 THR 38 HA -0.07 0.24 1.25 -0.75 4.39 5.06 6prnA1 THR 38 HB 0.09 -0.04 -0.02 -0.04 4.32 4.31 6prnA1 THR 38 HG23 0.19 -0.03 -0.20 -0.04 1.22 1.13 6prnA1 THR 39 H 0.04 0.75 0.33 -0.55 8.28 8.85 6prnA1 THR 39 HA 0.04 0.20 0.97 -0.75 4.39 4.85 6prnA1 THR 39 HB 0.10 -0.10 0.20 -0.04 4.32 4.48 6prnA1 THR 39 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 6prnA1 GLU 40 H 0.07 0.18 0.15 -0.55 8.60 8.45 6prnA1 GLU 40 HA 0.10 0.11 0.78 -0.75 4.29 4.54 6prnA1 GLU 40 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 6prnA1 GLU 40 HB3 0.07 0.02 0.07 -0.04 1.99 2.11 6prnA1 GLU 40 HG2 0.09 0.00 -0.04 -0.04 2.34 2.35 6prnA1 GLU 40 HG3 0.08 -0.02 -0.15 -0.04 2.34 2.21 6prnA1 THR 41 H 0.10 0.24 0.20 -0.55 8.28 8.27 6prnA1 THR 41 HA 0.07 0.31 1.03 -0.75 4.39 5.04 6prnA1 THR 41 HB 0.08 -0.11 0.16 -0.04 4.32 4.41 6prnA1 THR 41 HG23 0.19 0.06 -0.08 -0.04 1.22 1.35 6prnA1 ASP 42 H 0.05 0.21 0.17 -0.55 8.40 8.28 6prnA1 ASP 42 HA 0.05 0.15 0.34 -0.75 4.63 4.42 6prnA1 ASP 42 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 6prnA1 ASP 42 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 6prnA1 GLN 43 H 0.06 0.02 -0.30 -0.55 8.47 7.70 6prnA1 GLN 43 HA 0.05 0.16 0.54 -0.75 4.36 4.35 6prnA1 GLN 43 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 6prnA1 GLN 43 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 6prnA1 GLN 43 HG2 0.04 -0.13 0.05 -0.04 2.40 2.32 6prnA1 GLN 43 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 6prnA1 GLN 43 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 6prnA1 GLN 43 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 6prnA1 GLY 44 H 0.08 0.39 -0.33 -0.55 8.43 8.03 6prnA1 GLY 44 HA2 0.11 0.03 0.28 -0.51 4.01 3.92 6prnA1 GLY 44 HA3 0.18 0.11 0.51 -0.51 4.01 4.30 6prnA1 VAL 45 H 0.07 -0.04 -0.17 -0.55 8.24 7.54 6prnA1 VAL 45 HA 0.07 0.35 1.01 -0.75 4.13 4.80 6prnA1 VAL 45 HB 0.00 -0.10 0.08 -0.04 2.12 2.06 6prnA1 VAL 45 HG13 -0.50 0.02 -0.14 -0.04 0.97 0.31 6prnA1 VAL 45 HG23 -0.29 0.00 -0.11 -0.04 0.95 0.51 6prnA1 THR 46 H -0.01 0.62 0.38 -0.55 8.28 8.72 6prnA1 THR 46 HA 0.08 0.23 1.02 -0.75 4.39 4.97 6prnA1 THR 46 HB 0.13 -0.07 0.13 -0.04 4.32 4.48 6prnA1 THR 46 HG23 0.16 0.01 -0.18 -0.04 1.22 1.16 6prnA1 PHE 47 H 0.20 0.71 0.40 -0.55 8.34 9.10 6prnA1 PHE 47 HA -0.14 0.27 1.15 -0.75 4.62 5.15 6prnA1 PHE 47 HB2 -0.08 -0.03 0.18 -0.04 3.15 3.18 6prnA1 PHE 47 HB3 -0.12 0.03 0.14 -0.04 3.06 3.06 6prnA1 PHE 47 HD2 -0.03 0.08 -0.01 -0.04 7.28 7.28 6prnA1 PHE 47 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.23 6prnA1 PHE 47 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 6prnA1 GLY 48 H -0.71 0.67 0.44 -0.55 8.43 8.28 6prnA1 GLY 48 HA2 -0.51 0.34 0.94 -0.51 4.01 4.28 6prnA1 GLY 48 HA3 -1.77 -0.03 0.36 -0.51 4.01 2.06 6prnA1 ALA 49 H -0.48 0.72 0.45 -0.55 8.40 8.53 6prnA1 ALA 49 HA -0.39 0.29 1.02 -0.75 4.34 4.50 6prnA1 ALA 49 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.32 6prnA1 ALA 50 H -0.06 0.57 0.44 -0.55 8.40 8.80 6prnA1 ALA 50 HA 0.10 0.36 1.14 -0.75 4.34 5.19 6prnA1 ALA 50 HB3 0.31 -0.01 -0.02 -0.04 1.41 1.65 6prnA1 LEU 51 H 0.08 0.70 0.43 -0.55 8.37 9.04 6prnA1 LEU 51 HA 0.06 0.16 0.79 -0.75 4.35 4.61 6prnA1 LEU 51 HB2 0.02 -0.00 -0.09 -0.04 1.64 1.53 6prnA1 LEU 51 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 6prnA1 LEU 51 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 6prnA1 LEU 51 HD13 0.02 0.05 -0.05 -0.04 0.93 0.90 6prnA1 LEU 51 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 6prnA1 ALA 52 H 0.09 0.18 0.18 -0.55 8.40 8.30 6prnA1 ALA 52 HA 0.08 0.31 1.24 -0.75 4.34 5.21 6prnA1 ALA 52 HB3 0.14 0.02 0.00 -0.04 1.41 1.52 6prnA1 MET 53 H 0.05 0.76 0.35 -0.55 8.47 9.09 6prnA1 MET 53 HA 0.07 0.35 1.06 -0.75 4.52 5.24 6prnA1 MET 53 HB2 0.06 -0.05 0.14 -0.04 2.15 2.26 6prnA1 MET 53 HB3 0.07 0.01 -0.06 -0.04 2.03 2.01 6prnA1 MET 53 HG2 0.05 0.02 -0.29 -0.04 2.63 2.36 6prnA1 MET 53 HG3 0.05 -0.06 -0.29 -0.04 2.56 2.22 6prnA1 MET 53 HE3 0.04 0.00 -0.21 -0.04 2.10 1.89 6prnA1 GLN 54 H 0.08 0.33 0.23 -0.55 8.47 8.56 6prnA1 GLN 54 HA 0.05 0.33 1.22 -0.75 4.36 5.21 6prnA1 GLN 54 HB2 0.00 -0.04 -0.07 -0.04 2.15 2.01 6prnA1 GLN 54 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 6prnA1 GLN 54 HG2 -0.03 -0.03 -0.31 -0.04 2.40 1.99 6prnA1 GLN 54 HG3 -0.05 0.08 0.01 -0.04 2.39 2.38 6prnA1 GLN 54 HE21 -0.05 -0.02 -0.12 -0.04 6.97 6.73 6prnA1 GLN 54 HE22 -0.08 -0.01 -0.18 -0.04 7.69 7.37 6prnA1 TRP 55 H 0.22 0.71 0.40 -0.55 7.97 8.75 6prnA1 TRP 55 HA 0.02 0.20 1.01 -0.75 4.62 5.10 6prnA1 TRP 55 HB2 0.02 0.01 -0.08 -0.04 3.23 3.15 6prnA1 TRP 55 HB3 0.01 -0.06 0.10 -0.04 3.23 3.24 6prnA1 TRP 55 HD1 0.04 0.22 -0.14 -0.04 7.22 7.30 6prnA1 TRP 55 HE1 0.03 -0.05 -0.08 -0.04 10.20 10.05 6prnA1 TRP 55 HE3 0.03 -0.13 -0.28 -0.04 7.59 7.17 6prnA1 TRP 55 HZ2 0.02 -0.04 -0.06 -0.04 7.44 7.32 6prnA1 TRP 55 HZ3 0.05 -0.04 -0.25 -0.04 7.13 6.85 6prnA1 TRP 55 HH2 0.03 -0.01 -0.07 -0.04 7.19 7.10 6prnA1 ASP 56 H -0.87 0.23 0.20 -0.55 8.40 7.41 6prnA1 ASP 56 HA -0.62 0.28 1.00 -0.75 4.63 4.54 6prnA1 ASP 56 HB2 -0.39 -0.06 0.02 -0.04 2.71 2.24 6prnA1 ASP 56 HB3 -0.36 0.10 0.02 -0.04 2.70 2.42 6prnA1 ASP 57 H -0.59 0.37 0.30 -0.55 8.40 7.92 6prnA1 ASP 57 HA -0.61 0.01 0.40 -0.75 4.63 3.67 6prnA1 ASP 57 HB2 0.00 0.05 0.18 -0.04 2.71 2.90 6prnA1 ASP 57 HB3 -0.01 -0.01 0.25 -0.04 2.70 2.89 6prnA1 GLY 58 H -0.04 0.12 0.21 -0.55 8.43 8.18 6prnA1 GLY 58 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 6prnA1 GLY 58 HA3 -0.12 0.13 0.50 -0.51 4.01 4.00 6prnA1 ASP 59 H -0.35 0.42 -0.15 -0.55 8.40 7.77 6prnA1 ASP 59 HA -0.16 0.01 0.35 -0.75 4.63 4.07 6prnA1 ASP 59 HB2 -0.21 0.00 0.18 -0.04 2.71 2.63 6prnA1 ASP 59 HB3 0.02 0.10 0.04 -0.04 2.70 2.81 6prnA1 ALA 60 H -0.10 0.09 0.22 -0.55 8.40 8.06 6prnA1 ALA 60 HA -0.26 0.04 0.40 -0.75 4.34 3.77 6prnA1 ALA 60 HB3 -0.48 0.01 0.11 -0.04 1.41 1.01 6prnA1 PHE 61 H -0.26 0.14 0.19 -0.55 8.34 7.86 6prnA1 PHE 61 HA 0.05 0.01 0.35 -0.75 4.62 4.28 6prnA1 PHE 61 HB2 0.07 0.14 0.06 -0.04 3.15 3.38 6prnA1 PHE 61 HB3 0.04 0.00 0.11 -0.04 3.06 3.17 6prnA1 PHE 61 HD2 0.05 0.07 -0.10 -0.04 7.28 7.26 6prnA1 PHE 61 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 6prnA1 PHE 61 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 6prnA1 ALA 62 H 0.16 0.38 -0.42 -0.55 8.40 7.97 6prnA1 ALA 62 HA 0.35 0.02 0.25 -0.75 4.34 4.22 6prnA1 ALA 62 HB3 0.13 0.01 -0.01 -0.04 1.41 1.50 6prnA1 GLY 63 H 0.30 0.26 -0.22 -0.55 8.43 8.22 6prnA1 GLY 63 HA2 0.11 0.15 0.78 -0.51 4.01 4.54 6prnA1 GLY 63 HA3 0.15 0.03 0.18 -0.51 4.01 3.86 6prnA1 THR 64 H 0.10 0.27 0.15 -0.55 8.28 8.26 6prnA1 THR 64 HA 0.25 0.19 0.89 -0.75 4.39 4.96 6prnA1 THR 64 HB 0.08 -0.01 -0.00 -0.04 4.32 4.34 6prnA1 THR 64 HG23 0.15 0.04 -0.26 -0.04 1.22 1.11 6prnA1 ALA 65 H 0.17 0.23 0.23 -0.55 8.40 8.49 6prnA1 ALA 65 HA 0.04 0.17 0.82 -0.75 4.34 4.61 6prnA1 ALA 65 HB3 0.00 -0.00 0.05 -0.04 1.41 1.43 6prnA1 GLY 66 H 0.03 0.09 0.20 -0.55 8.43 8.20 6prnA1 GLY 66 HA2 0.06 0.35 0.93 -0.51 4.01 4.84 6prnA1 GLY 66 HA3 0.04 -0.00 0.35 -0.51 4.01 3.89 6prnA1 ASN 67 H 0.03 0.25 0.24 -0.55 8.53 8.50 6prnA1 ASN 67 HA 0.03 0.04 0.55 -0.75 4.76 4.63 6prnA1 ASN 67 HB2 -0.12 -0.03 -0.03 -0.04 2.88 2.66 6prnA1 ASN 67 HB3 -0.05 0.08 -0.35 -0.04 2.79 2.43 6prnA1 ASN 67 HD21 0.05 -0.14 -0.01 -0.04 7.03 6.89 6prnA1 ASN 67 HD22 -0.38 0.45 0.16 -0.04 7.74 7.93 6prnA1 ALA 68 H -0.08 0.17 0.10 -0.55 8.40 8.04 6prnA1 ALA 68 HA 0.01 0.10 0.69 -0.75 4.34 4.39 6prnA1 ALA 68 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 6prnA1 ALA 69 H 0.03 0.07 0.21 -0.55 8.40 8.16 6prnA1 ALA 69 HA -0.06 0.24 0.45 -0.75 4.34 4.22 6prnA1 ALA 69 HB3 -0.27 -0.01 0.09 -0.04 1.41 1.18 6prnA1 GLN 70 H -0.16 0.46 0.46 -0.55 8.47 8.69 6prnA1 GLN 70 HA 0.10 0.09 1.00 -0.75 4.36 4.80 6prnA1 GLN 70 HB2 0.29 0.21 0.04 -0.04 2.15 2.65 6prnA1 GLN 70 HB3 0.24 -0.10 0.11 -0.04 2.02 2.23 6prnA1 GLN 70 HG2 0.41 0.02 -0.29 -0.04 2.40 2.50 6prnA1 GLN 70 HG3 0.26 -0.03 -0.18 -0.04 2.39 2.39 6prnA1 GLN 70 HE21 -0.13 -0.10 -0.11 -0.04 6.97 6.60 6prnA1 GLN 70 HE22 0.28 0.53 0.07 -0.04 7.69 8.53 6prnA1 PHE 71 H 0.32 0.60 0.41 -0.55 8.34 9.12 6prnA1 PHE 71 HA -0.01 0.29 1.25 -0.75 4.62 5.39 6prnA1 PHE 71 HB2 0.10 -0.08 0.09 -0.04 3.15 3.22 6prnA1 PHE 71 HB3 0.01 0.07 0.14 -0.04 3.06 3.24 6prnA1 PHE 71 HD2 0.03 0.08 -0.03 -0.04 7.28 7.32 6prnA1 PHE 71 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 6prnA1 PHE 71 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 6prnA1 TRP 72 H -0.27 0.71 0.45 -0.55 7.97 8.33 6prnA1 TRP 72 HA 0.13 0.27 0.99 -0.75 4.62 5.25 6prnA1 TRP 72 HB2 0.06 0.05 0.02 -0.04 3.23 3.32 6prnA1 TRP 72 HB3 0.08 -0.05 -0.17 -0.04 3.23 3.06 6prnA1 TRP 72 HD1 0.02 0.00 -0.45 -0.04 7.22 6.75 6prnA1 TRP 72 HE1 0.03 0.00 -0.25 -0.04 10.20 9.94 6prnA1 TRP 72 HE3 0.04 -0.04 -0.48 -0.04 7.59 7.07 6prnA1 TRP 72 HZ2 0.03 0.03 -0.15 -0.04 7.44 7.31 6prnA1 TRP 72 HZ3 -0.01 -0.00 -0.32 -0.04 7.13 6.76 6prnA1 TRP 72 HH2 0.01 0.04 -0.21 -0.04 7.19 6.99 6prnA1 THR 73 H 0.28 0.65 0.41 -0.55 8.28 9.06 6prnA1 THR 73 HA -0.20 0.33 1.09 -0.75 4.39 4.85 6prnA1 THR 73 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 6prnA1 THR 73 HG23 -0.63 0.01 -0.01 -0.04 1.22 0.54 6prnA1 SER 74 H -0.01 0.64 0.39 -0.55 8.46 8.94 6prnA1 SER 74 HA 0.12 0.35 1.20 -0.75 4.49 5.41 6prnA1 SER 74 HB2 0.18 0.00 0.11 -0.04 3.95 4.20 6prnA1 SER 74 HB3 0.11 0.00 -0.06 -0.04 3.93 3.94 6prnA1 TYR 75 H 0.12 0.77 0.28 -0.55 8.29 8.91 6prnA1 TYR 75 HA 0.00 0.22 0.82 -0.75 4.56 4.84 6prnA1 TYR 75 HB2 -0.04 0.02 -0.17 -0.04 3.06 2.82 6prnA1 TYR 75 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.97 6prnA1 TYR 75 HD2 -0.01 0.11 -0.08 -0.04 7.15 7.13 6prnA1 TYR 75 HE2 0.00 0.08 0.01 -0.04 6.85 6.90 6prnA1 ASN 76 H -0.21 0.23 0.19 -0.55 8.53 8.19 6prnA1 ASN 76 HA -0.19 0.05 0.41 -0.75 4.76 4.28 6prnA1 ASN 76 HB2 -0.82 -0.03 -0.55 -0.04 2.88 1.43 6prnA1 ASN 76 HB3 -0.22 0.04 0.25 -0.04 2.79 2.82 6prnA1 ASN 76 HD21 -0.13 -0.00 0.05 -0.04 7.03 6.91 6prnA1 ASN 76 HD22 -0.11 0.01 0.09 -0.04 7.74 7.68 6prnA1 GLY 77 H -0.01 0.06 -0.09 -0.55 8.43 7.85 6prnA1 GLY 77 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 6prnA1 GLY 77 HA3 0.10 0.21 0.57 -0.51 4.01 4.39 6prnA1 VAL 78 H 0.04 0.49 -0.40 -0.55 8.24 7.82 6prnA1 VAL 78 HA 0.14 0.30 1.13 -0.75 4.13 4.94 6prnA1 VAL 78 HB 0.04 0.04 0.14 -0.04 2.12 2.30 6prnA1 VAL 78 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 6prnA1 VAL 78 HG23 -0.19 0.02 -0.02 -0.04 0.95 0.72 6prnA1 THR 79 H 0.07 0.67 0.36 -0.55 8.28 8.84 6prnA1 THR 79 HA 0.11 0.29 1.17 -0.75 4.39 5.20 6prnA1 THR 79 HB 0.02 -0.07 0.08 -0.04 4.32 4.31 6prnA1 THR 79 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 6prnA1 VAL 80 H 0.13 0.71 0.43 -0.55 8.24 8.96 6prnA1 VAL 80 HA 0.11 0.29 1.18 -0.75 4.13 4.96 6prnA1 VAL 80 HB 0.10 -0.04 0.22 -0.04 2.12 2.36 6prnA1 VAL 80 HG13 0.10 0.01 -0.01 -0.04 0.97 1.03 6prnA1 VAL 80 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 6prnA1 SER 81 H 0.16 0.68 0.42 -0.55 8.46 9.17 6prnA1 SER 81 HA 0.31 0.33 1.20 -0.75 4.49 5.59 6prnA1 SER 81 HB2 0.26 0.04 0.06 -0.04 3.95 4.27 6prnA1 SER 81 HB3 0.25 -0.02 -0.08 -0.04 3.93 4.04 6prnA1 VAL 82 H 0.31 0.69 0.42 -0.55 8.24 9.11 6prnA1 VAL 82 HA 0.19 0.31 1.06 -0.75 4.13 4.93 6prnA1 VAL 82 HB 0.28 -0.05 0.06 -0.04 2.12 2.37 6prnA1 VAL 82 HG13 0.12 0.01 0.04 -0.04 0.97 1.10 6prnA1 VAL 82 HG23 0.14 0.01 -0.16 -0.04 0.95 0.89 6prnA1 GLY 83 H 0.17 0.51 0.34 -0.55 8.43 8.91 6prnA1 GLY 83 HA2 0.19 0.04 0.47 -0.51 4.01 4.21 6prnA1 GLY 83 HA3 0.28 0.21 0.83 -0.51 4.01 4.83 6prnA1 ASN 84 H 0.17 0.60 0.26 -0.55 8.53 9.01 6prnA1 ASN 84 HA 0.22 0.03 0.51 -0.75 4.76 4.77 6prnA1 ASN 84 HB2 0.03 -0.01 -0.04 -0.04 2.88 2.83 6prnA1 ASN 84 HB3 0.11 0.06 -0.02 -0.04 2.79 2.90 6prnA1 ASN 84 HD21 -0.63 0.39 0.19 -0.04 7.03 6.93 6prnA1 ASN 84 HD22 -0.22 0.37 0.14 -0.04 7.74 8.00 6prnA1 VAL 85 H 0.22 0.21 -0.09 -0.55 8.24 8.03 6prnA1 VAL 85 HA 0.23 0.14 0.41 -0.75 4.13 4.15 6prnA1 VAL 85 HB 0.16 0.08 -0.17 -0.04 2.12 2.15 6prnA1 VAL 85 HG13 0.18 0.03 -0.62 -0.04 0.97 0.53 6prnA1 VAL 85 HG23 0.13 -0.01 -0.36 -0.04 0.95 0.67 6prnA1 ASP 86 H 0.12 0.16 -0.01 -0.55 8.40 8.12 6prnA1 ASP 86 HA 0.17 -0.02 0.59 -0.75 4.63 4.62 6prnA1 ASP 86 HB2 0.04 -0.00 -0.04 -0.04 2.71 2.67 6prnA1 ASP 86 HB3 0.04 0.07 -0.17 -0.04 2.70 2.60 6prnA1 THR 87 H 0.16 0.08 -0.04 -0.55 8.28 7.94 6prnA1 THR 87 HA 0.11 0.21 0.50 -0.75 4.39 4.46 6prnA1 THR 87 HB 0.14 -0.10 -0.10 -0.04 4.32 4.23 6prnA1 THR 87 HG23 0.21 0.02 -0.39 -0.04 1.22 1.02 6prnA1 ALA 88 H 0.05 0.17 -0.09 -0.55 8.40 7.99 6prnA1 ALA 88 HA -0.05 0.11 0.17 -0.75 4.34 3.82 6prnA1 ALA 88 HB3 0.04 0.01 -0.28 -0.04 1.41 1.14 6prnA1 PHE 89 H 0.10 0.07 -0.26 -0.55 8.34 7.70 6prnA1 PHE 89 HA -0.20 0.08 0.02 -0.75 4.62 3.77 6prnA1 PHE 89 HB2 -0.26 -0.06 -0.07 -0.04 3.15 2.72 6prnA1 PHE 89 HB3 -0.55 0.06 -0.17 -0.04 3.06 2.36 6prnA1 PHE 89 HD2 -1.13 -0.01 -0.28 -0.04 7.28 5.82 6prnA1 PHE 89 HE2 -0.30 -0.01 -0.30 -0.04 7.38 6.73 6prnA1 PHE 89 HZ -0.05 0.05 -0.21 -0.04 7.32 7.08 6prnA1 ASP 90 H 0.06 0.02 -0.50 -0.55 8.40 7.43 6prnA1 ASP 90 HA 0.10 0.17 0.55 -0.75 4.63 4.70 6prnA1 ASP 90 HB2 0.39 0.03 -0.04 -0.04 2.71 3.05 6prnA1 ASP 90 HB3 0.17 -0.08 -0.03 -0.04 2.70 2.71 6prnA1 SER 91 H -0.17 0.31 -0.31 -0.55 8.46 7.75 6prnA1 SER 91 HA -0.09 0.18 0.64 -0.75 4.49 4.47 6prnA1 SER 91 HB2 -0.41 0.00 -0.17 -0.04 3.95 3.33 6prnA1 SER 91 HB3 -0.20 -0.05 -0.15 -0.04 3.93 3.50 6prnA1 VAL 92 H -0.39 0.24 -0.21 -0.55 8.24 7.33 6prnA1 VAL 92 HA -0.46 -0.05 0.22 -0.75 4.13 3.09 6prnA1 VAL 92 HB -0.25 0.05 0.00 -0.04 2.12 1.87 6prnA1 VAL 92 HG13 -0.24 0.02 -0.19 -0.04 0.97 0.52 6prnA1 VAL 92 HG23 0.10 0.00 -0.09 -0.04 0.95 0.92 6prnA1 ALA 93 H 0.05 0.05 0.05 -0.55 8.40 8.01 6prnA1 ALA 93 HA -0.01 0.13 0.37 -0.75 4.34 4.07 6prnA1 ALA 93 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 6prnA1 LEU 94 H 0.01 0.17 -0.01 -0.55 8.37 8.00 6prnA1 LEU 94 HA 0.05 0.03 0.24 -0.75 4.35 3.91 6prnA1 LEU 94 HB2 0.31 0.18 -0.23 -0.04 1.64 1.87 6prnA1 LEU 94 HB3 0.23 -0.00 -0.18 -0.04 1.64 1.65 6prnA1 LEU 94 HG 0.11 -0.06 -0.56 -0.04 1.64 1.09 6prnA1 LEU 94 HD13 0.11 -0.00 -0.51 -0.04 0.93 0.49 6prnA1 LEU 94 HD23 0.11 0.00 -0.16 -0.04 0.89 0.80 6prnA1 THR 95 H -0.24 0.48 -0.69 -0.55 8.28 7.29 6prnA1 THR 95 HA -0.52 0.04 0.19 -0.75 4.39 3.35 6prnA1 THR 95 HB -1.25 0.05 -0.09 -0.04 4.32 3.00 6prnA1 THR 95 HG23 -1.07 0.08 -0.23 -0.04 1.22 -0.05 6prnA1 TYR 96 H -0.21 0.08 -0.47 -0.55 8.29 7.14 6prnA1 TYR 96 HA -0.18 0.21 0.84 -0.75 4.56 4.68 6prnA1 TYR 96 HB2 -0.13 0.01 -0.16 -0.04 3.06 2.75 6prnA1 TYR 96 HB3 -0.14 0.01 -0.01 -0.04 2.98 2.81 6prnA1 TYR 96 HD2 -0.13 0.01 -0.13 -0.04 7.15 6.86 6prnA1 TYR 96 HE2 -0.05 0.13 -0.07 -0.04 6.85 6.83 6prnA1 ASP 97 H -0.19 0.47 -0.39 -0.55 8.40 7.75 6prnA1 ASP 97 HA -0.13 0.13 0.20 -0.75 4.63 4.07 6prnA1 ASP 97 HB2 -0.27 0.14 -0.01 -0.04 2.71 2.53 6prnA1 ASP 97 HB3 -0.15 0.03 -0.02 -0.04 2.70 2.52 6prnA1 SER 98 H -0.36 0.09 -0.63 -0.55 8.46 7.01 6prnA1 SER 98 HA -0.27 0.19 0.43 -0.75 4.49 4.09 6prnA1 SER 98 HB2 -0.15 -0.01 -0.09 -0.04 3.95 3.67 6prnA1 SER 98 HB3 -0.29 0.00 -0.20 -0.04 3.93 3.40 6prnA1 GLU 99 H -0.14 0.36 -0.43 -0.55 8.60 7.83 6prnA1 GLU 99 HA -0.14 0.04 -0.13 -0.75 4.29 3.31 6prnA1 GLU 99 HB2 -0.09 0.10 -0.15 -0.04 2.09 1.92 6prnA1 GLU 99 HB3 -0.11 -0.11 -0.46 -0.04 1.99 1.27 6prnA1 GLU 99 HG2 -0.13 -0.15 -0.51 -0.04 2.34 1.50 6prnA1 GLU 99 HG3 -0.08 -0.11 -0.22 -0.04 2.34 1.89 6prnA1 MET 100 H -0.05 0.50 0.15 -0.55 8.47 8.52 6prnA1 MET 100 HA 0.01 0.17 0.60 -0.75 4.52 4.54 6prnA1 MET 100 HB2 0.08 -0.13 -0.04 -0.04 2.15 2.01 6prnA1 MET 100 HB3 0.10 0.16 -0.28 -0.04 2.03 1.96 6prnA1 MET 100 HG2 0.15 0.13 -0.13 -0.04 2.63 2.73 6prnA1 MET 100 HG3 0.08 -0.07 -0.25 -0.04 2.56 2.27 6prnA1 MET 100 HE3 0.26 0.08 -0.42 -0.04 2.10 1.99 6prnA1 GLY 101 H 0.04 0.17 -0.02 -0.55 8.43 8.07 6prnA1 GLY 101 HA2 0.07 0.03 0.00 -0.51 4.01 3.60 6prnA1 GLY 101 HA3 0.01 0.07 0.29 -0.51 4.01 3.88 6prnA1 TYR 102 H 0.23 0.17 -0.17 -0.55 8.29 7.97 6prnA1 TYR 102 HA -0.04 0.16 0.16 -0.75 4.56 4.08 6prnA1 TYR 102 HB2 -0.05 0.05 -0.20 -0.04 3.06 2.82 6prnA1 TYR 102 HB3 -0.03 0.09 -0.01 -0.04 2.98 2.99 6prnA1 TYR 102 HD2 -0.02 -0.02 -0.22 -0.04 7.15 6.84 6prnA1 TYR 102 HE2 0.03 0.11 -0.28 -0.04 6.85 6.68 6prnA1 GLU 103 H -0.32 0.02 -0.51 -0.55 8.60 7.25 6prnA1 GLU 103 HA -0.34 0.23 0.52 -0.75 4.29 3.95 6prnA1 GLU 103 HB2 -0.30 -0.04 -0.18 -0.04 2.09 1.53 6prnA1 GLU 103 HB3 -0.28 0.05 -0.06 -0.04 1.99 1.66 6prnA1 GLU 103 HG2 -0.62 0.07 -0.28 -0.04 2.34 1.46 6prnA1 GLU 103 HG3 -1.42 -0.14 -0.34 -0.04 2.34 0.39 6prnA1 ALA 104 H -0.14 0.31 -0.68 -0.55 8.40 7.35 6prnA1 ALA 104 HA -0.11 0.06 -0.02 -0.75 4.34 3.52 6prnA1 ALA 104 HB3 -0.15 0.02 -0.21 -0.04 1.41 1.03 6prnA1 SER 105 H -0.12 0.43 -0.04 -0.55 8.46 8.18 6prnA1 SER 105 HA -0.18 0.27 0.86 -0.75 4.49 4.69 6prnA1 SER 105 HB2 -0.25 -0.05 -0.09 -0.04 3.95 3.52 6prnA1 SER 105 HB3 -0.19 0.12 -0.31 -0.04 3.93 3.50 6prnA1 SER 106 H -0.24 0.31 0.03 -0.55 8.46 8.01 6prnA1 SER 106 HA -0.21 0.08 0.26 -0.75 4.49 3.86 6prnA1 SER 106 HB2 -0.30 0.24 -0.45 -0.04 3.95 3.40 6prnA1 SER 106 HB3 -0.26 0.01 -0.32 -0.04 3.93 3.32 6prnA1 PHE 107 H 0.03 0.20 -0.04 -0.55 8.34 7.97 6prnA1 PHE 107 HA -0.02 0.13 0.29 -0.75 4.62 4.27 6prnA1 PHE 107 HB2 -0.04 0.03 -0.03 -0.04 3.15 3.07 6prnA1 PHE 107 HB3 -0.57 0.02 0.02 -0.04 3.06 2.49 6prnA1 PHE 107 HD2 -0.04 0.08 -0.11 -0.04 7.28 7.17 6prnA1 PHE 107 HE2 -0.06 0.05 -0.23 -0.04 7.38 7.10 6prnA1 PHE 107 HZ -0.07 0.04 -0.16 -0.04 7.32 7.09 6prnA1 GLY 108 H -0.44 -0.04 -0.49 -0.55 8.43 6.92 6prnA1 GLY 108 HA2 0.17 0.11 0.29 -0.51 4.01 4.07 6prnA1 GLY 108 HA3 -0.19 -0.02 0.06 -0.51 4.01 3.35 6prnA1 ASP 109 H -0.10 0.23 -0.56 -0.55 8.40 7.41 6prnA1 ASP 109 HA -0.11 0.11 0.42 -0.75 4.63 4.31 6prnA1 ASP 109 HB2 -0.04 0.12 -0.06 -0.04 2.71 2.69 6prnA1 ASP 109 HB3 0.04 0.03 -0.12 -0.04 2.70 2.61 6prnA1 ALA 110 H -0.42 0.10 0.01 -0.55 8.40 7.54 6prnA1 ALA 110 HA -0.74 0.04 0.12 -0.75 4.34 3.00 6prnA1 ALA 110 HB3 -0.58 -0.00 -0.05 -0.04 1.41 0.73 6prnA1 GLN 111 H -0.18 0.12 -0.02 -0.55 8.47 7.85 6prnA1 GLN 111 HA -0.03 0.23 0.73 -0.75 4.36 4.54 6prnA1 GLN 111 HB2 -0.11 -0.04 0.16 -0.04 2.15 2.12 6prnA1 GLN 111 HB3 -0.06 -0.07 0.14 -0.04 2.02 1.99 6prnA1 GLN 111 HG2 0.01 0.14 -0.07 -0.04 2.40 2.44 6prnA1 GLN 111 HG3 -0.15 -0.06 -0.01 -0.04 2.39 2.13 6prnA1 GLN 111 HE21 0.19 -0.16 -0.10 -0.04 6.97 6.86 6prnA1 GLN 111 HE22 0.16 0.52 -0.19 -0.04 7.69 8.13 6prnA1 SER 112 H 0.02 0.36 -0.41 -0.55 8.46 7.89 6prnA1 SER 112 HA -0.06 0.15 0.74 -0.75 4.49 4.56 6prnA1 SER 112 HB2 -0.07 0.02 -0.03 -0.04 3.95 3.83 6prnA1 SER 112 HB3 -0.08 -0.00 -0.09 -0.04 3.93 3.71 6prnA1 SER 113 H -0.08 0.18 0.07 -0.55 8.46 8.09 6prnA1 SER 113 HA -0.26 0.20 0.79 -0.75 4.49 4.47 6prnA1 SER 113 HB2 -0.13 -0.00 0.03 -0.04 3.95 3.81 6prnA1 SER 113 HB3 -0.18 0.03 -0.09 -0.04 3.93 3.65 6prnA1 PHE 114 H -0.57 0.38 0.07 -0.55 8.34 7.67 6prnA1 PHE 114 HA -0.32 -0.06 0.43 -0.75 4.62 3.92 6prnA1 PHE 114 HB2 -0.20 -0.06 -0.04 -0.04 3.15 2.81 6prnA1 PHE 114 HB3 -0.37 0.12 -0.31 -0.04 3.06 2.45 6prnA1 PHE 114 HD2 -0.06 0.09 -0.53 -0.04 7.28 6.73 6prnA1 PHE 114 HE2 0.12 0.01 -0.23 -0.04 7.38 7.25 6prnA1 PHE 114 HZ 0.21 0.04 -0.18 -0.04 7.32 7.35 6prnA1 PHE 115 H -0.01 -0.06 0.11 -0.55 8.34 7.83 6prnA1 PHE 115 HA 0.05 0.16 0.50 -0.75 4.62 4.58 6prnA1 PHE 115 HB2 0.11 -0.09 0.03 -0.04 3.15 3.15 6prnA1 PHE 115 HB3 0.22 0.10 -0.07 -0.04 3.06 3.26 6prnA1 PHE 115 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 6prnA1 PHE 115 HE2 0.02 0.08 -0.10 -0.04 7.38 7.34 6prnA1 PHE 115 HZ 0.05 0.12 -0.19 -0.04 7.32 7.27 6prnA1 ALA 116 H 0.25 0.36 0.14 -0.55 8.40 8.60 6prnA1 ALA 116 HA 0.27 -0.08 0.46 -0.75 4.34 4.23 6prnA1 ALA 116 HB3 0.19 0.04 -0.17 -0.04 1.41 1.43 6prnA1 TYR 117 H 0.25 0.00 0.06 -0.55 8.29 8.05 6prnA1 TYR 117 HA 0.06 0.15 0.12 -0.75 4.56 4.13 6prnA1 TYR 117 HB2 0.04 -0.06 -0.08 -0.04 3.06 2.91 6prnA1 TYR 117 HB3 0.02 -0.03 -0.05 -0.04 2.98 2.88 6prnA1 TYR 117 HD2 0.02 0.01 -0.36 -0.04 7.15 6.79 6prnA1 TYR 117 HE2 0.02 0.03 -0.13 -0.04 6.85 6.73 6prnA1 ASN 118 H -0.46 0.14 0.08 -0.55 8.53 7.75 6prnA1 ASN 118 HA -0.22 0.09 0.66 -0.75 4.76 4.53 6prnA1 ASN 118 HB2 -0.37 -0.02 0.22 -0.04 2.88 2.67 6prnA1 ASN 118 HB3 -0.28 0.08 0.09 -0.04 2.79 2.63 6prnA1 ASN 118 HD21 -1.26 -0.03 -0.01 -0.04 7.03 5.69 6prnA1 ASN 118 HD22 -0.61 0.00 0.04 -0.04 7.74 7.13 6prnA1 SER 119 H -0.16 0.20 0.10 -0.55 8.46 8.05 6prnA1 SER 119 HA -0.12 0.07 0.32 -0.75 4.49 4.00 6prnA1 SER 119 HB2 -0.08 -0.01 0.02 -0.04 3.95 3.84 6prnA1 SER 119 HB3 -0.03 -0.00 -0.13 -0.04 3.93 3.72 6prnA1 LYS 120 H -0.17 0.11 -0.20 -0.55 8.42 7.61 6prnA1 LYS 120 HA -0.03 0.20 0.75 -0.75 4.32 4.49 6prnA1 LYS 120 HB2 -0.21 -0.03 -0.03 -0.04 1.87 1.56 6prnA1 LYS 120 HB3 -0.27 0.01 0.09 -0.04 1.79 1.57 6prnA1 LYS 120 HG2 -0.05 0.15 -0.09 -0.04 1.46 1.44 6prnA1 LYS 120 HG3 -0.11 -0.12 -0.33 -0.04 1.46 0.87 6prnA1 LYS 120 HD2 -0.19 -0.04 -0.04 -0.04 1.69 1.38 6prnA1 LYS 120 HD3 -0.15 0.01 0.03 -0.04 1.68 1.53 6prnA1 LYS 120 HE2 -0.06 0.30 -0.13 -0.04 2.99 3.06 6prnA1 LYS 120 HE3 -0.10 -0.04 -0.18 -0.04 2.99 2.63 6prnA1 TYR 121 H 0.15 0.14 0.07 -0.55 8.29 8.11 6prnA1 TYR 121 HA -0.06 0.07 0.45 -0.75 4.56 4.26 6prnA1 TYR 121 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 6prnA1 TYR 121 HB3 -0.01 0.19 0.12 -0.04 2.98 3.23 6prnA1 TYR 121 HD2 0.01 0.00 -0.19 -0.04 7.15 6.94 6prnA1 TYR 121 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 6prnA1 ASP 122 H 0.11 0.21 0.09 -0.55 8.40 8.25 6prnA1 ASP 122 HA -0.18 0.21 0.79 -0.75 4.63 4.70 6prnA1 ASP 122 HB2 -0.12 0.18 -0.02 -0.04 2.71 2.71 6prnA1 ASP 122 HB3 -0.05 -0.11 0.17 -0.04 2.70 2.67 6prnA1 ALA 123 H 0.02 0.24 0.05 -0.55 8.40 8.16 6prnA1 ALA 123 HA 0.21 0.12 0.31 -0.75 4.34 4.23 6prnA1 ALA 123 HB3 0.23 0.03 0.07 -0.04 1.41 1.71 6prnA1 SER 124 H 0.02 0.02 -0.25 -0.55 8.46 7.70 6prnA1 SER 124 HA 0.03 0.15 0.42 -0.75 4.49 4.34 6prnA1 SER 124 HB2 0.00 0.09 0.08 -0.04 3.95 4.09 6prnA1 SER 124 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 6prnA1 GLY 125 H 0.03 0.28 -0.26 -0.55 8.43 7.94 6prnA1 GLY 125 HA2 0.03 0.03 0.29 -0.51 4.01 3.84 6prnA1 GLY 125 HA3 0.02 0.25 0.64 -0.51 4.01 4.41 6prnA1 ALA 126 H 0.00 -0.00 -0.27 -0.55 8.40 7.58 6prnA1 ALA 126 HA 0.02 0.15 0.26 -0.75 4.34 4.02 6prnA1 ALA 126 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 6prnA1 LEU 127 H -0.03 0.01 -0.17 -0.55 8.37 7.63 6prnA1 LEU 127 HA -0.03 0.25 0.75 -0.75 4.35 4.57 6prnA1 LEU 127 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.52 6prnA1 LEU 127 HB3 -0.25 0.05 0.16 -0.04 1.64 1.56 6prnA1 LEU 127 HG -0.14 -0.11 -0.03 -0.04 1.64 1.32 6prnA1 LEU 127 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.62 6prnA1 LEU 127 HD23 -0.46 0.04 -0.07 -0.04 0.89 0.35 6prnA1 ASP 128 H 0.02 0.41 -0.33 -0.55 8.40 7.95 6prnA1 ASP 128 HA 0.02 0.03 0.18 -0.75 4.63 4.10 6prnA1 ASP 128 HB2 0.03 0.07 0.11 -0.04 2.71 2.87 6prnA1 ASP 128 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 6prnA1 ASN 129 H 0.05 0.19 -0.18 -0.55 8.53 8.04 6prnA1 ASN 129 HA 0.05 0.26 0.92 -0.75 4.76 5.23 6prnA1 ASN 129 HB2 0.04 0.05 0.10 -0.04 2.88 3.02 6prnA1 ASN 129 HB3 0.03 -0.21 0.18 -0.04 2.79 2.75 6prnA1 ASN 129 HD21 0.02 0.04 -0.08 -0.04 7.03 6.97 6prnA1 ASN 129 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 6prnA1 TYR 130 H 0.14 0.40 -0.31 -0.55 8.29 7.97 6prnA1 TYR 130 HA -0.09 0.12 0.56 -0.75 4.56 4.39 6prnA1 TYR 130 HB2 -0.12 0.09 0.17 -0.04 3.06 3.16 6prnA1 TYR 130 HB3 -0.08 0.16 0.20 -0.04 2.98 3.22 6prnA1 TYR 130 HD2 -0.24 0.04 -0.21 -0.04 7.15 6.70 6prnA1 TYR 130 HE2 -0.80 -0.05 -0.09 -0.04 6.85 5.88 6prnA1 ASN 131 H -0.29 0.65 0.32 -0.55 8.53 8.66 6prnA1 ASN 131 HA 0.06 0.15 0.85 -0.75 4.76 5.06 6prnA1 ASN 131 HB2 0.04 0.05 -0.23 -0.04 2.88 2.70 6prnA1 ASN 131 HB3 0.00 -0.05 0.11 -0.04 2.79 2.81 6prnA1 ASN 131 HD21 0.09 -0.02 -0.01 -0.04 7.03 7.05 6prnA1 ASN 131 HD22 0.08 -0.04 -0.14 -0.04 7.74 7.59 6prnA1 GLY 132 H 0.04 0.52 0.41 -0.55 8.43 8.86 6prnA1 GLY 132 HA2 -0.07 0.21 1.23 -0.51 4.01 4.88 6prnA1 GLY 132 HA3 -0.04 -0.04 0.41 -0.51 4.01 3.82 6prnA1 ILE 133 H 0.18 0.73 0.44 -0.55 8.25 9.05 6prnA1 ILE 133 HA 0.16 0.31 1.06 -0.75 4.18 4.96 6prnA1 ILE 133 HB 0.21 0.00 0.18 -0.04 1.89 2.24 6prnA1 ILE 133 HG12 0.13 0.00 0.03 -0.04 1.49 1.61 6prnA1 ILE 133 HG13 0.20 -0.10 -0.36 -0.04 1.21 0.91 6prnA1 ILE 133 HG23 0.12 0.04 0.01 -0.04 0.93 1.05 6prnA1 ILE 133 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.89 6prnA1 ALA 134 H 0.15 0.63 0.38 -0.55 8.40 9.01 6prnA1 ALA 134 HA 0.14 0.26 1.24 -0.75 4.34 5.23 6prnA1 ALA 134 HB3 0.13 -0.04 0.02 -0.04 1.41 1.48 6prnA1 VAL 135 H 0.12 0.65 0.43 -0.55 8.24 8.90 6prnA1 VAL 135 HA 0.10 0.36 1.12 -0.75 4.13 4.95 6prnA1 VAL 135 HB 0.10 -0.08 0.18 -0.04 2.12 2.28 6prnA1 VAL 135 HG13 0.06 0.00 -0.06 -0.04 0.97 0.93 6prnA1 VAL 135 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.88 6prnA1 THR 136 H 0.07 0.69 0.40 -0.55 8.28 8.89 6prnA1 THR 136 HA -0.00 0.31 1.19 -0.75 4.39 5.13 6prnA1 THR 136 HB -0.12 0.04 0.08 -0.04 4.32 4.28 6prnA1 THR 136 HG23 0.12 -0.02 -0.14 -0.04 1.22 1.15 6prnA1 TYR 137 H -0.07 0.62 0.35 -0.55 8.29 8.64 6prnA1 TYR 137 HA -0.05 0.35 0.87 -0.75 4.56 4.98 6prnA1 TYR 137 HB2 -0.02 0.03 -0.18 -0.04 3.06 2.86 6prnA1 TYR 137 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.89 6prnA1 TYR 137 HD2 -0.02 0.07 -0.09 -0.04 7.15 7.07 6prnA1 TYR 137 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 6prnA1 SER 138 H -0.09 0.50 0.17 -0.55 8.46 8.50 6prnA1 SER 138 HA -0.27 0.21 1.07 -0.75 4.49 4.75 6prnA1 SER 138 HB2 -0.11 0.02 0.21 -0.04 3.95 4.03 6prnA1 SER 138 HB3 -0.13 -0.01 0.04 -0.04 3.93 3.80 6prnA1 ILE 139 H -0.39 0.16 -0.04 -0.55 8.25 7.43 6prnA1 ILE 139 HA -0.36 0.12 0.58 -0.75 4.18 3.77 6prnA1 ILE 139 HB -0.12 0.05 0.14 -0.04 1.89 1.92 6prnA1 ILE 139 HG12 -0.10 -0.06 0.13 -0.04 1.49 1.42 6prnA1 ILE 139 HG13 -0.05 0.02 0.16 -0.04 1.21 1.30 6prnA1 ILE 139 HG23 -0.40 0.01 -0.02 -0.04 0.93 0.48 6prnA1 ILE 139 HD13 -0.01 0.01 0.04 -0.04 0.88 0.89 6prnA1 SER 140 H -0.07 -0.03 -0.06 -0.55 8.46 7.75 6prnA1 SER 140 HA -0.07 0.10 0.55 -0.75 4.49 4.32 6prnA1 SER 140 HB2 -0.04 0.16 0.08 -0.04 3.95 4.11 6prnA1 SER 140 HB3 -0.02 -0.06 -0.11 -0.04 3.93 3.69 6prnA1 GLY 141 H -0.08 0.23 0.04 -0.55 8.43 8.08 6prnA1 GLY 141 HA2 -0.16 0.07 0.43 -0.51 4.01 3.83 6prnA1 GLY 141 HA3 -0.10 0.22 0.75 -0.51 4.01 4.36 6prnA1 VAL 142 H 0.00 -0.05 -0.58 -0.55 8.24 7.06 6prnA1 VAL 142 HA 0.12 0.37 1.03 -0.75 4.13 4.90 6prnA1 VAL 142 HB -0.04 -0.17 0.13 -0.04 2.12 2.00 6prnA1 VAL 142 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 6prnA1 VAL 142 HG23 0.25 0.04 0.03 -0.04 0.95 1.23 6prnA1 ASN 143 H 0.02 0.63 0.43 -0.55 8.53 9.07 6prnA1 ASN 143 HA -0.23 0.26 0.89 -0.75 4.76 4.93 6prnA1 ASN 143 HB2 0.00 -0.11 0.13 -0.04 2.88 2.86 6prnA1 ASN 143 HB3 -0.53 0.05 0.01 -0.04 2.79 2.28 6prnA1 ASN 143 HD21 -0.02 0.01 -0.17 -0.04 7.03 6.81 6prnA1 ASN 143 HD22 0.05 -0.06 -0.11 -0.04 7.74 7.58 6prnA1 LEU 144 H -0.27 0.82 0.41 -0.55 8.37 8.79 6prnA1 LEU 144 HA -0.02 0.22 1.17 -0.75 4.35 4.96 6prnA1 LEU 144 HB2 0.01 0.03 0.21 -0.04 1.64 1.85 6prnA1 LEU 144 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 6prnA1 LEU 144 HG 0.10 -0.01 0.01 -0.04 1.64 1.69 6prnA1 LEU 144 HD13 0.08 0.03 0.12 -0.04 0.93 1.12 6prnA1 LEU 144 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 6prnA1 TYR 145 H 0.18 0.70 0.43 -0.55 8.29 9.05 6prnA1 TYR 145 HA 0.06 0.29 1.15 -0.75 4.56 5.30 6prnA1 TYR 145 HB2 0.03 -0.12 0.02 -0.04 3.06 2.95 6prnA1 TYR 145 HB3 0.03 0.01 -0.08 -0.04 2.98 2.90 6prnA1 TYR 145 HD2 0.03 0.04 -0.29 -0.04 7.15 6.88 6prnA1 TYR 145 HE2 0.01 -0.01 -0.22 -0.04 6.85 6.59 6prnA1 LEU 146 H 0.14 0.72 0.45 -0.55 8.37 9.13 6prnA1 LEU 146 HA 0.02 0.30 1.34 -0.75 4.35 5.25 6prnA1 LEU 146 HB2 0.12 -0.00 0.21 -0.04 1.64 1.93 6prnA1 LEU 146 HB3 0.14 0.01 0.02 -0.04 1.64 1.78 6prnA1 LEU 146 HG 0.11 0.04 -0.01 -0.04 1.64 1.74 6prnA1 LEU 146 HD13 0.12 0.00 -0.05 -0.04 0.93 0.96 6prnA1 LEU 146 HD23 0.26 0.01 0.05 -0.04 0.89 1.17 6prnA1 SER 147 H -0.16 0.64 0.49 -0.55 8.46 8.88 6prnA1 SER 147 HA 0.13 0.35 1.22 -0.75 4.49 5.44 6prnA1 SER 147 HB2 0.10 0.08 -0.05 -0.04 3.95 4.03 6prnA1 SER 147 HB3 0.10 0.13 -0.09 -0.04 3.93 4.02 6prnA1 TYR 148 H 0.23 0.69 0.40 -0.55 8.29 9.06 6prnA1 TYR 148 HA 0.19 0.33 1.06 -0.75 4.56 5.39 6prnA1 TYR 148 HB2 0.30 0.00 0.05 -0.04 3.06 3.37 6prnA1 TYR 148 HB3 0.14 0.02 0.23 -0.04 2.98 3.33 6prnA1 TYR 148 HD2 0.13 -0.04 -0.03 -0.04 7.15 7.18 6prnA1 TYR 148 HE2 0.04 0.01 -0.07 -0.04 6.85 6.78 6prnA1 VAL 149 H -0.29 0.64 0.34 -0.55 8.24 8.39 6prnA1 VAL 149 HA -0.34 0.20 1.13 -0.75 4.13 4.37 6prnA1 VAL 149 HB 0.01 -0.08 0.14 -0.04 2.12 2.14 6prnA1 VAL 149 HG13 -0.99 0.01 -0.25 -0.04 0.97 -0.31 6prnA1 VAL 149 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 6prnA1 ASP 150 H -0.39 0.78 0.33 -0.55 8.40 8.58 6prnA1 ASP 150 HA -0.23 0.18 0.87 -0.75 4.63 4.70 6prnA1 ASP 150 HB2 -0.15 -0.02 0.04 -0.04 2.71 2.54 6prnA1 ASP 150 HB3 -0.09 0.09 0.25 -0.04 2.70 2.91 6prnA1 PRO 151 HA -0.21 0.01 0.41 -0.51 4.44 4.14 6prnA1 PRO 151 HB2 0.08 0.06 0.02 -0.04 2.28 2.41 6prnA1 PRO 151 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 6prnA1 PRO 151 HG2 0.07 0.02 0.08 -0.04 2.03 2.15 6prnA1 PRO 151 HG3 0.23 0.09 0.12 -0.04 2.03 2.42 6prnA1 PRO 151 HD2 -0.04 0.11 0.12 -0.04 3.68 3.83 6prnA1 PRO 151 HD3 -0.04 0.16 0.13 -0.04 3.65 3.85 6prnA1 ASP 152 H -0.03 0.13 -0.45 -0.55 8.40 7.50 6prnA1 ASP 152 HA 0.02 0.14 0.46 -0.75 4.63 4.50 6prnA1 ASP 152 HB2 0.03 0.12 -0.16 -0.04 2.71 2.65 6prnA1 ASP 152 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 6prnA1 GLN 153 H 0.01 0.76 0.15 -0.55 8.47 8.84 6prnA1 GLN 153 HA 0.02 0.08 0.38 -0.75 4.36 4.09 6prnA1 GLN 153 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 6prnA1 GLN 153 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 6prnA1 GLN 153 HG2 0.03 0.18 0.02 -0.04 2.40 2.58 6prnA1 GLN 153 HG3 0.03 -0.01 -0.32 -0.04 2.39 2.04 6prnA1 GLN 153 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 6prnA1 GLN 153 HE22 0.04 0.03 -0.06 -0.04 7.69 7.66 6prnA1 THR 154 H 0.02 0.04 -0.30 -0.55 8.28 7.49 6prnA1 THR 154 HA 0.02 0.13 0.60 -0.75 4.39 4.40 6prnA1 THR 154 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 6prnA1 THR 154 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 6prnA1 VAL 155 H 0.02 0.24 -0.24 -0.55 8.24 7.72 6prnA1 VAL 155 HA 0.02 0.06 0.60 -0.75 4.13 4.05 6prnA1 VAL 155 HB 0.02 0.12 0.03 -0.04 2.12 2.25 6prnA1 VAL 155 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 6prnA1 VAL 155 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.85 6prnA1 ASP 156 H 0.02 0.08 0.12 -0.55 8.40 8.07 6prnA1 ASP 156 HA 0.02 0.06 0.38 -0.75 4.63 4.34 6prnA1 ASP 156 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 6prnA1 ASP 156 HB3 0.02 -0.05 0.08 -0.04 2.70 2.70 6prnA1 SER 157 H 0.03 0.13 0.19 -0.55 8.46 8.26 6prnA1 SER 157 HA 0.05 0.16 0.31 -0.75 4.49 4.25 6prnA1 SER 157 HB2 0.04 -0.03 0.01 -0.04 3.95 3.93 6prnA1 SER 157 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 6prnA1 SER 158 H 0.03 0.03 -0.23 -0.55 8.46 7.74 6prnA1 SER 158 HA 0.03 0.13 0.58 -0.75 4.49 4.48 6prnA1 SER 158 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 6prnA1 SER 158 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 6prnA1 LEU 159 H 0.02 0.43 -0.35 -0.55 8.37 7.93 6prnA1 LEU 159 HA 0.02 0.14 0.75 -0.75 4.35 4.50 6prnA1 LEU 159 HB2 0.02 0.15 -0.02 -0.04 1.64 1.75 6prnA1 LEU 159 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 6prnA1 LEU 159 HG 0.02 -0.12 -0.14 -0.04 1.64 1.36 6prnA1 LEU 159 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 6prnA1 LEU 159 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 6prnA1 VAL 160 H 0.03 0.36 -0.25 -0.55 8.24 7.82 6prnA1 VAL 160 HA 0.03 0.15 0.87 -0.75 4.13 4.43 6prnA1 VAL 160 HB 0.03 0.00 0.05 -0.04 2.12 2.16 6prnA1 VAL 160 HG13 0.03 0.03 -0.18 -0.04 0.97 0.80 6prnA1 VAL 160 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 6prnA1 THR 161 H 0.04 0.16 0.13 -0.55 8.28 8.06 6prnA1 THR 161 HA 0.04 0.12 0.80 -0.75 4.39 4.60 6prnA1 THR 161 HB 0.03 0.14 0.13 -0.04 4.32 4.58 6prnA1 THR 161 HG23 0.02 -0.02 -0.35 -0.04 1.22 0.82 6prnA1 GLU 162 H 0.05 0.15 0.19 -0.55 8.60 8.45 6prnA1 GLU 162 HA -0.03 0.20 0.95 -0.75 4.29 4.66 6prnA1 GLU 162 HB2 0.10 -0.04 0.08 -0.04 2.09 2.18 6prnA1 GLU 162 HB3 -0.27 0.02 0.03 -0.04 1.99 1.73 6prnA1 GLU 162 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 6prnA1 GLU 162 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.14 6prnA1 GLU 163 H -0.05 0.58 0.40 -0.55 8.60 8.98 6prnA1 GLU 163 HA 0.06 0.37 0.91 -0.75 4.29 4.88 6prnA1 GLU 163 HB2 0.09 -0.01 0.08 -0.04 2.09 2.21 6prnA1 GLU 163 HB3 0.24 -0.08 0.17 -0.04 1.99 2.28 6prnA1 GLU 163 HG2 0.04 0.04 -0.35 -0.04 2.34 2.03 6prnA1 GLU 163 HG3 -0.04 0.11 -0.20 -0.04 2.34 2.16 6prnA1 PHE 164 H 0.16 0.50 0.33 -0.55 8.34 8.78 6prnA1 PHE 164 HA 0.14 0.32 1.29 -0.75 4.62 5.61 6prnA1 PHE 164 HB2 0.18 0.03 -0.02 -0.04 3.15 3.29 6prnA1 PHE 164 HB3 0.10 -0.06 0.17 -0.04 3.06 3.23 6prnA1 PHE 164 HD2 0.19 -0.03 0.04 -0.04 7.28 7.43 6prnA1 PHE 164 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 6prnA1 PHE 164 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 6prnA1 GLY 165 H -0.62 0.73 0.52 -0.55 8.43 8.51 6prnA1 GLY 165 HA2 -0.22 0.30 1.29 -0.51 4.01 4.87 6prnA1 GLY 165 HA3 -0.15 -0.16 0.34 -0.51 4.01 3.53 6prnA1 ILE 166 H -0.03 0.68 0.53 -0.55 8.25 8.88 6prnA1 ILE 166 HA -0.04 0.33 1.41 -0.75 4.18 5.13 6prnA1 ILE 166 HB 0.12 -0.01 -0.07 -0.04 1.89 1.88 6prnA1 ILE 166 HG12 0.16 0.02 -0.07 -0.04 1.49 1.56 6prnA1 ILE 166 HG13 0.08 0.00 0.10 -0.04 1.21 1.34 6prnA1 ILE 166 HG23 0.11 0.01 0.14 -0.04 0.93 1.15 6prnA1 ILE 166 HD13 0.23 -0.01 -0.00 -0.04 0.88 1.06 6prnA1 ALA 167 H 0.15 0.60 0.53 -0.55 8.40 9.13 6prnA1 ALA 167 HA 0.14 0.20 0.89 -0.75 4.34 4.81 6prnA1 ALA 167 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.42 6prnA1 ALA 168 H 0.15 0.67 0.52 -0.55 8.40 9.18 6prnA1 ALA 168 HA 0.21 0.32 0.92 -0.75 4.34 5.04 6prnA1 ALA 168 HB3 0.09 -0.01 0.11 -0.04 1.41 1.57 6prnA1 ASP 169 H 0.16 0.54 0.50 -0.55 8.40 9.05 6prnA1 ASP 169 HA 0.15 0.23 0.95 -0.75 4.63 5.21 6prnA1 ASP 169 HB2 0.11 0.10 0.23 -0.04 2.71 3.11 6prnA1 ASP 169 HB3 0.14 -0.02 0.19 -0.04 2.70 2.98 6prnA1 TRP 170 H 0.21 0.72 0.46 -0.55 7.97 8.82 6prnA1 TRP 170 HA -0.01 0.33 0.87 -0.75 4.62 5.06 6prnA1 TRP 170 HB2 -0.01 0.01 -0.02 -0.04 3.23 3.18 6prnA1 TRP 170 HB3 -0.00 -0.05 0.06 -0.04 3.23 3.20 6prnA1 TRP 170 HD1 -0.02 -0.04 -0.06 -0.04 7.22 7.06 6prnA1 TRP 170 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 6prnA1 TRP 170 HE3 0.00 -0.08 -0.18 -0.04 7.59 7.29 6prnA1 TRP 170 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 6prnA1 TRP 170 HZ3 0.01 -0.03 -0.16 -0.04 7.13 6.90 6prnA1 TRP 170 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.07 6prnA1 SER 171 H -0.98 0.40 0.28 -0.55 8.46 7.62 6prnA1 SER 171 HA -0.89 0.19 0.90 -0.75 4.49 3.94 6prnA1 SER 171 HB2 -0.23 -0.05 -0.15 -0.04 3.95 3.48 6prnA1 SER 171 HB3 -0.32 -0.03 0.07 -0.04 3.93 3.61 6prnA1 ASN 172 H -0.72 0.47 0.23 -0.55 8.53 7.97 6prnA1 ASN 172 HA -0.34 0.21 0.76 -0.75 4.76 4.64 6prnA1 ASN 172 HB2 -0.08 -0.05 0.28 -0.04 2.88 2.99 6prnA1 ASN 172 HB3 -0.18 0.08 0.11 -0.04 2.79 2.75 6prnA1 ASN 172 HD21 0.26 0.01 0.07 -0.04 7.03 7.33 6prnA1 ASN 172 HD22 0.36 0.07 0.05 -0.04 7.74 8.18 6prnA1 ASP 173 H -0.09 0.10 0.19 -0.55 8.40 8.06 6prnA1 ASP 173 HA -0.11 0.21 0.63 -0.75 4.63 4.60 6prnA1 ASP 173 HB2 -0.05 -0.06 0.16 -0.04 2.71 2.73 6prnA1 ASP 173 HB3 -0.07 0.06 0.05 -0.04 2.70 2.70 6prnA1 MET 174 H -0.05 -0.09 0.07 -0.55 8.47 7.85 6prnA1 MET 174 HA -0.13 0.36 1.26 -0.75 4.52 5.26 6prnA1 MET 174 HB2 0.09 0.00 -0.08 -0.04 2.15 2.12 6prnA1 MET 174 HB3 -0.13 0.17 0.10 -0.04 2.03 2.13 6prnA1 MET 174 HG2 -0.01 -0.19 0.06 -0.04 2.63 2.44 6prnA1 MET 174 HG3 0.08 -0.00 0.06 -0.04 2.56 2.66 6prnA1 MET 174 HE3 0.12 0.02 -0.00 -0.04 2.10 2.19 6prnA1 ILE 175 H -0.00 -0.06 0.13 -0.55 8.25 7.77 6prnA1 ILE 175 HA 0.15 0.43 1.21 -0.75 4.18 5.22 6prnA1 ILE 175 HB 0.28 -0.09 0.08 -0.04 1.89 2.13 6prnA1 ILE 175 HG12 0.30 0.08 -0.01 -0.04 1.49 1.83 6prnA1 ILE 175 HG13 0.26 -0.17 -0.20 -0.04 1.21 1.06 6prnA1 ILE 175 HG23 0.22 0.03 0.03 -0.04 0.93 1.17 6prnA1 ILE 175 HD13 0.20 -0.00 0.00 -0.04 0.88 1.04 6prnA1 SER 176 H 0.10 0.56 0.41 -0.55 8.46 8.98 6prnA1 SER 176 HA -0.08 0.25 0.95 -0.75 4.49 4.85 6prnA1 SER 176 HB2 0.05 -0.09 -0.02 -0.04 3.95 3.84 6prnA1 SER 176 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 6prnA1 LEU 177 H 0.23 0.69 0.44 -0.55 8.37 9.18 6prnA1 LEU 177 HA 0.09 0.30 1.13 -0.75 4.35 5.12 6prnA1 LEU 177 HB2 0.28 -0.06 0.10 -0.04 1.64 1.92 6prnA1 LEU 177 HB3 0.08 0.04 0.11 -0.04 1.64 1.83 6prnA1 LEU 177 HG 0.32 -0.10 -0.31 -0.04 1.64 1.51 6prnA1 LEU 177 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 6prnA1 LEU 177 HD23 0.06 0.03 0.10 -0.04 0.89 1.03 6prnA1 ALA 178 H -0.07 0.61 0.45 -0.55 8.40 8.84 6prnA1 ALA 178 HA 0.05 0.21 0.98 -0.75 4.34 4.83 6prnA1 ALA 178 HB3 0.09 -0.02 -0.08 -0.04 1.41 1.35 6prnA1 ALA 179 H 0.01 0.65 0.48 -0.55 8.40 8.99 6prnA1 ALA 179 HA -0.33 0.33 0.92 -0.75 4.34 4.51 6prnA1 ALA 179 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 6prnA1 ALA 180 H 0.13 0.59 0.51 -0.55 8.40 9.08 6prnA1 ALA 180 HA 0.16 0.23 1.00 -0.75 4.34 4.97 6prnA1 ALA 180 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 6prnA1 TYR 181 H 0.23 0.70 0.45 -0.55 8.29 9.12 6prnA1 TYR 181 HA 0.16 0.27 1.02 -0.75 4.56 5.26 6prnA1 TYR 181 HB2 0.12 0.03 -0.05 -0.04 3.06 3.11 6prnA1 TYR 181 HB3 0.10 -0.04 0.14 -0.04 2.98 3.14 6prnA1 TYR 181 HD2 0.12 -0.02 -0.00 -0.04 7.15 7.21 6prnA1 TYR 181 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 6prnA1 THR 182 H -0.59 0.67 0.40 -0.55 8.28 8.20 6prnA1 THR 182 HA -0.20 0.28 1.29 -0.75 4.39 5.01 6prnA1 THR 182 HB -0.44 -0.02 0.11 -0.04 4.32 3.93 6prnA1 THR 182 HG23 -0.16 -0.00 -0.22 -0.04 1.22 0.81 6prnA1 THR 183 H -0.04 0.60 0.41 -0.55 8.28 8.70 6prnA1 THR 183 HA -0.16 0.09 0.96 -0.75 4.39 4.53 6prnA1 THR 183 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 6prnA1 THR 183 HG23 0.24 0.02 0.01 -0.04 1.22 1.45 6prnA1 ASP 184 H -0.05 0.10 0.01 -0.55 8.40 7.91 6prnA1 ASP 184 HA -0.05 0.12 0.32 -0.75 4.63 4.27 6prnA1 ASP 184 HB2 0.02 0.28 -0.03 -0.04 2.71 2.94 6prnA1 ASP 184 HB3 -0.01 -0.04 -0.08 -0.04 2.70 2.53 6prnA1 ALA 185 H -0.15 0.49 -0.04 -0.55 8.40 8.16 6prnA1 ALA 185 HA -0.17 -0.11 0.34 -0.75 4.34 3.64 6prnA1 ALA 185 HB3 -0.22 0.01 0.12 -0.04 1.41 1.28 6prnA1 GLY 186 H -0.53 -0.04 0.20 -0.55 8.43 7.51 6prnA1 GLY 186 HA2 -1.52 -0.05 0.15 -0.51 4.01 2.08 6prnA1 GLY 186 HA3 -0.48 0.13 0.15 -0.51 4.01 3.30 6prnA1 GLY 187 H -0.30 0.37 -0.25 -0.55 8.43 7.70 6prnA1 GLY 187 HA2 0.03 0.10 0.11 -0.51 4.01 3.74 6prnA1 GLY 187 HA3 0.08 0.05 0.53 -0.51 4.01 4.17 6prnA1 ILE 188 H -0.14 0.33 -0.53 -0.55 8.25 7.36 6prnA1 ILE 188 HA -0.04 0.12 0.69 -0.75 4.18 4.20 6prnA1 ILE 188 HB -0.10 0.08 0.05 -0.04 1.89 1.88 6prnA1 ILE 188 HG12 -0.06 0.01 -0.13 -0.04 1.49 1.26 6prnA1 ILE 188 HG13 -0.12 0.08 -0.45 -0.04 1.21 0.67 6prnA1 ILE 188 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.71 6prnA1 ILE 188 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.67 6prnA1 VAL 189 H -0.01 0.19 0.11 -0.55 8.24 7.98 6prnA1 VAL 189 HA -0.00 -0.01 0.38 -0.75 4.13 3.74 6prnA1 VAL 189 HB -0.00 0.02 0.11 -0.04 2.12 2.20 6prnA1 VAL 189 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 6prnA1 VAL 189 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 6prnA1 ASP 190 H 0.00 0.10 0.21 -0.55 8.40 8.16 6prnA1 ASP 190 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 6prnA1 ASP 190 HB2 -0.00 0.25 -0.03 -0.04 2.71 2.89 6prnA1 ASP 190 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 6prnA1 ASN 191 H -0.05 0.53 -0.33 -0.55 8.53 8.14 6prnA1 ASN 191 HA -0.06 0.02 0.71 -0.75 4.76 4.68 6prnA1 ASN 191 HB2 -0.07 0.06 0.01 -0.04 2.88 2.84 6prnA1 ASN 191 HB3 -0.10 0.12 0.22 -0.04 2.79 2.99 6prnA1 ASN 191 HD21 -0.13 -0.02 0.06 -0.04 7.03 6.91 6prnA1 ASN 191 HD22 -0.15 0.45 0.07 -0.04 7.74 8.07 6prnA1 ASP 192 H -0.04 0.41 0.08 -0.55 8.40 8.31 6prnA1 ASP 192 HA -0.18 0.19 1.07 -0.75 4.63 4.97 6prnA1 ASP 192 HB2 0.06 0.04 0.19 -0.04 2.71 2.95 6prnA1 ASP 192 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 6prnA1 ILE 193 H -0.35 0.56 0.43 -0.55 8.25 8.34 6prnA1 ILE 193 HA -0.09 0.22 1.00 -0.75 4.18 4.56 6prnA1 ILE 193 HB -0.31 0.10 0.12 -0.04 1.89 1.75 6prnA1 ILE 193 HG12 -0.48 0.07 0.15 -0.04 1.49 1.19 6prnA1 ILE 193 HG13 -0.81 -0.08 -0.13 -0.04 1.21 0.16 6prnA1 ILE 193 HG23 -0.20 -0.02 -0.41 -0.04 0.93 0.26 6prnA1 ILE 193 HD13 -1.10 0.00 -0.16 -0.04 0.88 -0.42 6prnA1 ALA 194 H 0.06 0.56 0.45 -0.55 8.40 8.91 6prnA1 ALA 194 HA 0.35 0.24 1.06 -0.75 4.34 5.23 6prnA1 ALA 194 HB3 0.40 -0.01 0.04 -0.04 1.41 1.80 6prnA1 PHE 195 H 0.35 0.67 0.50 -0.55 8.34 9.30 6prnA1 PHE 195 HA -0.13 0.34 1.15 -0.75 4.62 5.22 6prnA1 PHE 195 HB2 -0.08 0.03 -0.07 -0.04 3.15 2.99 6prnA1 PHE 195 HB3 -0.15 -0.10 0.08 -0.04 3.06 2.84 6prnA1 PHE 195 HD2 -0.57 0.04 -0.12 -0.04 7.28 6.59 6prnA1 PHE 195 HE2 -0.21 0.05 -0.17 -0.04 7.38 7.00 6prnA1 PHE 195 HZ -0.10 -0.04 -0.25 -0.04 7.32 6.89 6prnA1 VAL 196 H -0.02 0.66 0.42 -0.55 8.24 8.75 6prnA1 VAL 196 HA -0.50 0.25 1.13 -0.75 4.13 4.26 6prnA1 VAL 196 HB 0.11 -0.04 0.18 -0.04 2.12 2.33 6prnA1 VAL 196 HG13 -0.13 0.01 0.09 -0.04 0.97 0.91 6prnA1 VAL 196 HG23 0.10 -0.02 -0.07 -0.04 0.95 0.92 6prnA1 GLY 197 H -0.58 0.74 0.47 -0.55 8.43 8.51 6prnA1 GLY 197 HA2 -0.05 0.32 1.07 -0.51 4.01 4.84 6prnA1 GLY 197 HA3 -0.09 -0.04 0.40 -0.51 4.01 3.78 6prnA1 ALA 198 H 0.07 0.60 0.44 -0.55 8.40 8.97 6prnA1 ALA 198 HA 0.07 0.29 1.00 -0.75 4.34 4.94 6prnA1 ALA 198 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 6prnA1 ALA 199 H 0.10 0.57 0.47 -0.55 8.40 9.00 6prnA1 ALA 199 HA 0.06 0.22 1.02 -0.75 4.34 4.89 6prnA1 ALA 199 HB3 0.11 -0.01 -0.05 -0.04 1.41 1.42 6prnA1 TYR 200 H 0.15 0.72 0.42 -0.55 8.29 9.03 6prnA1 TYR 200 HA 0.04 0.29 1.15 -0.75 4.56 5.30 6prnA1 TYR 200 HB2 0.04 -0.03 -0.03 -0.04 3.06 3.00 6prnA1 TYR 200 HB3 0.07 -0.02 0.20 -0.04 2.98 3.18 6prnA1 TYR 200 HD2 0.08 -0.02 -0.02 -0.04 7.15 7.15 6prnA1 TYR 200 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.80 6prnA1 LYS 201 H -0.26 0.91 0.35 -0.55 8.42 8.86 6prnA1 LYS 201 HA -0.19 0.16 0.93 -0.75 4.32 4.47 6prnA1 LYS 201 HB2 -0.14 -0.06 0.13 -0.04 1.87 1.77 6prnA1 LYS 201 HB3 -0.22 -0.04 0.45 -0.04 1.79 1.94 6prnA1 LYS 201 HG2 -0.15 0.01 0.12 -0.04 1.46 1.40 6prnA1 LYS 201 HG3 -0.21 0.09 0.15 -0.04 1.46 1.44 6prnA1 LYS 201 HD2 -0.25 0.36 0.00 -0.04 1.69 1.77 6prnA1 LYS 201 HD3 -0.13 -0.14 -0.04 -0.04 1.68 1.33 6prnA1 LYS 201 HE2 -0.13 -0.08 -0.04 -0.04 2.99 2.69 6prnA1 LYS 201 HE3 -0.17 0.02 0.00 -0.04 2.99 2.80 6prnA1 PHE 202 H -0.10 0.27 0.16 -0.55 8.34 8.11 6prnA1 PHE 202 HA -0.48 0.08 0.48 -0.75 4.62 3.95 6prnA1 PHE 202 HB2 0.12 -0.03 0.17 -0.04 3.15 3.37 6prnA1 PHE 202 HB3 0.13 -0.00 0.05 -0.04 3.06 3.19 6prnA1 PHE 202 HD2 0.05 0.02 0.04 -0.04 7.28 7.34 6prnA1 PHE 202 HE2 0.07 0.02 -0.12 -0.04 7.38 7.30 6prnA1 PHE 202 HZ 0.10 0.01 -0.06 -0.04 7.32 7.34 6prnA1 ASN 203 H -0.30 0.52 -0.63 -0.55 8.53 7.58 6prnA1 ASN 203 HA -0.12 0.06 0.48 -0.75 4.76 4.42 6prnA1 ASN 203 HB2 -0.33 0.34 -0.43 -0.04 2.88 2.42 6prnA1 ASN 203 HB3 -0.40 -0.39 -0.19 -0.04 2.79 1.77 6prnA1 ASN 203 HD21 0.05 -0.00 0.07 -0.04 7.03 7.11 6prnA1 ASN 203 HD22 0.08 0.11 0.08 -0.04 7.74 7.97 6prnA1 ASP 204 H -0.14 0.15 0.18 -0.55 8.40 8.04 6prnA1 ASP 204 HA -0.16 0.17 0.44 -0.75 4.63 4.33 6prnA1 ASP 204 HB2 -0.13 0.02 0.05 -0.04 2.71 2.61 6prnA1 ASP 204 HB3 -0.11 0.04 0.14 -0.04 2.70 2.73 6prnA1 ALA 205 H -0.30 -0.06 -0.22 -0.55 8.40 7.27 6prnA1 ALA 205 HA -0.35 0.21 0.75 -0.75 4.34 4.20 6prnA1 ALA 205 HB3 -0.61 0.04 0.10 -0.04 1.41 0.89 6prnA1 GLY 206 H -0.56 0.10 -0.14 -0.55 8.43 7.29 6prnA1 GLY 206 HA2 -0.30 0.31 1.13 -0.51 4.01 4.64 6prnA1 GLY 206 HA3 -0.58 -0.02 0.35 -0.51 4.01 3.25 6prnA1 THR 207 H 0.02 0.66 0.43 -0.55 8.28 8.85 6prnA1 THR 207 HA 0.05 0.16 0.98 -0.75 4.39 4.83 6prnA1 THR 207 HB -0.04 0.04 0.08 -0.04 4.32 4.36 6prnA1 THR 207 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 6prnA1 VAL 208 H 0.20 0.55 0.44 -0.55 8.24 8.88 6prnA1 VAL 208 HA -0.05 0.27 1.20 -0.75 4.13 4.80 6prnA1 VAL 208 HB -0.04 0.07 0.18 -0.04 2.12 2.30 6prnA1 VAL 208 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 6prnA1 VAL 208 HG23 0.13 -0.01 0.11 -0.04 0.95 1.13 6prnA1 GLY 209 H -0.60 0.76 0.48 -0.55 8.43 8.53 6prnA1 GLY 209 HA2 -0.11 0.16 1.00 -0.51 4.01 4.54 6prnA1 GLY 209 HA3 -0.49 -0.00 0.43 -0.51 4.01 3.43 6prnA1 LEU 210 H 0.05 0.64 0.43 -0.55 8.37 8.94 6prnA1 LEU 210 HA 0.13 0.34 1.11 -0.75 4.35 5.17 6prnA1 LEU 210 HB2 0.03 -0.00 -0.07 -0.04 1.64 1.56 6prnA1 LEU 210 HB3 0.04 -0.06 0.17 -0.04 1.64 1.76 6prnA1 LEU 210 HG 0.11 0.00 -0.20 -0.04 1.64 1.52 6prnA1 LEU 210 HD13 0.11 0.04 -0.03 -0.04 0.93 1.01 6prnA1 LEU 210 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 6prnA1 ASN 211 H 0.23 0.70 0.45 -0.55 8.53 9.36 6prnA1 ASN 211 HA 0.16 0.19 1.18 -0.75 4.76 5.54 6prnA1 ASN 211 HB2 0.22 0.01 0.13 -0.04 2.88 3.20 6prnA1 ASN 211 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.68 6prnA1 ASN 211 HD21 0.05 0.20 -0.14 -0.04 7.03 7.10 6prnA1 ASN 211 HD22 0.09 0.04 -0.12 -0.04 7.74 7.70 6prnA1 TRP 212 H 0.06 0.74 0.49 -0.55 7.97 8.71 6prnA1 TRP 212 HA -0.00 0.31 1.23 -0.75 4.62 5.40 6prnA1 TRP 212 HB2 -0.02 -0.01 0.03 -0.04 3.23 3.19 6prnA1 TRP 212 HB3 -0.09 -0.00 0.22 -0.04 3.23 3.31 6prnA1 TRP 212 HD1 0.04 0.01 0.01 -0.04 7.22 7.25 6prnA1 TRP 212 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 6prnA1 TRP 212 HE3 -0.05 -0.08 -0.10 -0.04 7.59 7.32 6prnA1 TRP 212 HZ2 0.05 -0.01 -0.06 -0.04 7.44 7.38 6prnA1 TRP 212 HZ3 0.05 -0.03 -0.17 -0.04 7.13 6.95 6prnA1 TRP 212 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 6prnA1 TYR 213 H -0.74 0.68 0.45 -0.55 8.29 8.13 6prnA1 TYR 213 HA -0.62 0.30 1.27 -0.75 4.56 4.76 6prnA1 TYR 213 HB2 -0.26 -0.04 0.02 -0.04 3.06 2.73 6prnA1 TYR 213 HB3 -0.19 0.01 -0.12 -0.04 2.98 2.64 6prnA1 TYR 213 HD2 0.01 0.07 -0.14 -0.04 7.15 7.04 6prnA1 TYR 213 HE2 -0.45 0.07 -0.13 -0.04 6.85 6.30 6prnA1 ASP 214 H -0.48 0.60 0.32 -0.55 8.40 8.29 6prnA1 ASP 214 HA -0.24 0.11 0.82 -0.75 4.63 4.57 6prnA1 ASP 214 HB2 -0.03 0.05 0.11 -0.04 2.71 2.81 6prnA1 ASP 214 HB3 -0.01 -0.08 0.29 -0.04 2.70 2.86 6prnA1 ASN 215 H -0.10 0.29 -0.13 -0.55 8.53 8.04 6prnA1 ASN 215 HA -0.09 0.08 0.53 -0.75 4.76 4.53 6prnA1 ASN 215 HB2 -0.08 0.21 0.01 -0.04 2.88 2.98 6prnA1 ASN 215 HB3 -0.08 0.02 0.06 -0.04 2.79 2.75 6prnA1 ASN 215 HD21 -0.11 -0.12 -0.11 -0.04 7.03 6.65 6prnA1 ASN 215 HD22 -0.10 0.57 -0.05 -0.04 7.74 8.12 6prnA1 GLY 216 H -0.05 0.06 -0.43 -0.55 8.43 7.47 6prnA1 GLY 216 HA2 -0.03 0.16 0.38 -0.51 4.01 4.02 6prnA1 GLY 216 HA3 -0.07 -0.08 0.29 -0.51 4.01 3.64 6prnA1 LEU 217 H -0.06 0.06 0.22 -0.55 8.37 8.05 6prnA1 LEU 217 HA -0.03 0.16 0.56 -0.75 4.35 4.29 6prnA1 LEU 217 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.59 6prnA1 LEU 217 HB3 -0.03 0.01 0.11 -0.04 1.64 1.69 6prnA1 LEU 217 HG -0.03 -0.08 -0.06 -0.04 1.64 1.43 6prnA1 LEU 217 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 6prnA1 LEU 217 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 6prnA1 SER 218 H -0.06 0.39 -0.13 -0.55 8.46 8.11 6prnA1 SER 218 HA -0.05 -0.01 0.42 -0.75 4.49 4.10 6prnA1 SER 218 HB2 -0.07 -0.03 0.26 -0.04 3.95 4.08 6prnA1 SER 218 HB3 -0.07 0.02 0.09 -0.04 3.93 3.93 6prnA1 THR 219 H -0.05 0.11 0.19 -0.55 8.28 7.99 6prnA1 THR 219 HA -0.04 0.17 0.26 -0.75 4.39 4.03 6prnA1 THR 219 HB -0.03 0.01 0.12 -0.04 4.32 4.38 6prnA1 THR 219 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 6prnA1 ALA 220 H -0.08 0.06 -0.31 -0.55 8.40 7.52 6prnA1 ALA 220 HA -0.14 0.02 0.46 -0.75 4.34 3.92 6prnA1 ALA 220 HB3 -0.18 0.02 0.06 -0.04 1.41 1.28 6prnA1 GLY 221 H -0.06 0.26 -0.27 -0.55 8.43 7.81 6prnA1 GLY 221 HA2 -0.03 0.09 0.27 -0.51 4.01 3.84 6prnA1 GLY 221 HA3 -0.03 0.06 0.54 -0.51 4.01 4.07 6prnA1 ASP 222 H 0.02 0.10 0.22 -0.55 8.40 8.19 6prnA1 ASP 222 HA -0.11 0.08 0.61 -0.75 4.63 4.45 6prnA1 ASP 222 HB2 0.14 -0.02 0.12 -0.04 2.71 2.91 6prnA1 ASP 222 HB3 0.17 0.06 0.16 -0.04 2.70 3.05 6prnA1 GLN 223 H -0.23 0.49 0.47 -0.55 8.47 8.66 6prnA1 GLN 223 HA 0.05 0.39 1.12 -0.75 4.36 5.16 6prnA1 GLN 223 HB2 -0.05 0.06 -0.22 -0.04 2.15 1.89 6prnA1 GLN 223 HB3 0.04 -0.14 0.01 -0.04 2.02 1.89 6prnA1 GLN 223 HG2 0.25 -0.04 -0.41 -0.04 2.40 2.16 6prnA1 GLN 223 HG3 0.15 0.11 -0.08 -0.04 2.39 2.53 6prnA1 GLN 223 HE21 0.16 0.37 -0.22 -0.04 6.97 7.24 6prnA1 GLN 223 HE22 0.32 -0.08 -0.17 -0.04 7.69 7.72 6prnA1 VAL 224 H 0.17 0.59 0.45 -0.55 8.24 8.90 6prnA1 VAL 224 HA 0.22 0.29 1.24 -0.75 4.13 5.13 6prnA1 VAL 224 HB 0.29 -0.03 -0.04 -0.04 2.12 2.31 6prnA1 VAL 224 HG13 0.17 -0.01 0.06 -0.04 0.97 1.16 6prnA1 VAL 224 HG23 0.19 0.00 -0.06 -0.04 0.95 1.03 6prnA1 THR 225 H 0.22 0.74 0.45 -0.55 8.28 9.14 6prnA1 THR 225 HA 0.26 0.23 1.20 -0.75 4.39 5.33 6prnA1 THR 225 HB 0.27 -0.06 0.15 -0.04 4.32 4.63 6prnA1 THR 225 HG23 0.21 -0.02 -0.20 -0.04 1.22 1.17 6prnA1 LEU 226 H 0.25 0.65 0.42 -0.55 8.37 9.15 6prnA1 LEU 226 HA 0.14 0.30 1.16 -0.75 4.35 5.19 6prnA1 LEU 226 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 6prnA1 LEU 226 HB3 0.14 -0.02 0.24 -0.04 1.64 1.95 6prnA1 LEU 226 HG 0.07 0.00 -0.17 -0.04 1.64 1.50 6prnA1 LEU 226 HD13 0.00 0.08 0.12 -0.04 0.93 1.09 6prnA1 LEU 226 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 6prnA1 TYR 227 H -0.11 0.58 0.41 -0.55 8.29 8.62 6prnA1 TYR 227 HA 0.18 0.19 1.05 -0.75 4.56 5.23 6prnA1 TYR 227 HB2 0.17 0.17 0.17 -0.04 3.06 3.53 6prnA1 TYR 227 HB3 0.17 -0.08 -0.17 -0.04 2.98 2.86 6prnA1 TYR 227 HD2 0.11 0.05 -0.32 -0.04 7.15 6.94 6prnA1 TYR 227 HE2 0.08 0.01 -0.26 -0.04 6.85 6.64 6prnA1 GLY 228 H 0.29 0.62 0.47 -0.55 8.43 9.26 6prnA1 GLY 228 HA2 0.08 0.21 0.85 -0.51 4.01 4.64 6prnA1 GLY 228 HA3 0.12 -0.03 0.48 -0.51 4.01 4.07 6prnA1 ASN 229 H 0.18 0.61 0.51 -0.55 8.53 9.28 6prnA1 ASN 229 HA 0.16 0.29 1.02 -0.75 4.76 5.48 6prnA1 ASN 229 HB2 0.08 -0.01 0.12 -0.04 2.88 3.03 6prnA1 ASN 229 HB3 0.15 0.04 0.05 -0.04 2.79 2.99 6prnA1 ASN 229 HD21 0.17 -0.04 -0.11 -0.04 7.03 7.00 6prnA1 ASN 229 HD22 0.23 0.09 -0.19 -0.04 7.74 7.83 6prnA1 TYR 230 H 0.12 0.59 0.42 -0.55 8.29 8.88 6prnA1 TYR 230 HA -0.19 0.24 0.97 -0.75 4.56 4.83 6prnA1 TYR 230 HB2 -0.02 -0.00 -0.20 -0.04 3.06 2.80 6prnA1 TYR 230 HB3 -0.17 -0.04 0.08 -0.04 2.98 2.81 6prnA1 TYR 230 HD2 -1.01 -0.04 -0.17 -0.04 7.15 5.88 6prnA1 TYR 230 HE2 -0.41 -0.04 -0.09 -0.04 6.85 6.27 6prnA1 ALA 231 H -0.73 0.76 0.34 -0.55 8.40 8.23 6prnA1 ALA 231 HA -0.15 0.21 1.05 -0.75 4.34 4.71 6prnA1 ALA 231 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24 6prnA1 PHE 232 H 0.13 0.95 0.27 -0.55 8.34 9.14 6prnA1 PHE 232 HA 0.02 0.12 0.88 -0.75 4.62 4.89 6prnA1 PHE 232 HB2 0.09 -0.03 0.29 -0.04 3.15 3.46 6prnA1 PHE 232 HB3 0.09 -0.03 0.11 -0.04 3.06 3.18 6prnA1 PHE 232 HD2 0.17 0.03 -0.00 -0.04 7.28 7.43 6prnA1 PHE 232 HE2 0.12 -0.01 -0.03 -0.04 7.38 7.41 6prnA1 PHE 232 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 6prnA1 GLY 233 H 0.02 0.18 -0.03 -0.55 8.43 8.06 6prnA1 GLY 233 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 6prnA1 GLY 233 HA3 0.07 0.02 0.49 -0.51 4.01 4.08 6prnA1 ALA 234 H 0.07 0.14 0.27 -0.55 8.40 8.33 6prnA1 ALA 234 HA -0.07 0.15 0.63 -0.75 4.34 4.30 6prnA1 ALA 234 HB3 -0.18 0.01 0.14 -0.04 1.41 1.34 6prnA1 THR 235 H 0.16 0.47 -0.07 -0.55 8.28 8.29 6prnA1 THR 235 HA 0.17 0.40 1.45 -0.75 4.39 5.65 6prnA1 THR 235 HB 0.33 0.04 0.17 -0.04 4.32 4.82 6prnA1 THR 235 HG23 0.30 -0.00 0.03 -0.04 1.22 1.50 6prnA1 THR 236 H 0.13 0.71 0.42 -0.55 8.28 8.98 6prnA1 THR 236 HA 0.08 0.25 1.08 -0.75 4.39 5.04 6prnA1 THR 236 HB 0.06 -0.11 0.13 -0.04 4.32 4.36 6prnA1 THR 236 HG23 0.03 0.01 -0.20 -0.04 1.22 1.01 6prnA1 VAL 237 H 0.16 0.70 0.43 -0.55 8.24 8.99 6prnA1 VAL 237 HA 0.16 0.23 1.17 -0.75 4.13 4.94 6prnA1 VAL 237 HB 0.33 -0.01 0.21 -0.04 2.12 2.61 6prnA1 VAL 237 HG13 0.16 0.02 0.05 -0.04 0.97 1.16 6prnA1 VAL 237 HG23 0.28 -0.01 -0.04 -0.04 0.95 1.14 6prnA1 ARG 238 H 0.13 0.67 0.46 -0.55 8.46 9.17 6prnA1 ARG 238 HA 0.16 0.29 1.21 -0.75 4.34 5.25 6prnA1 ARG 238 HB2 0.13 -0.15 -0.05 -0.04 1.90 1.79 6prnA1 ARG 238 HB3 0.16 0.13 -0.00 -0.04 1.80 2.04 6prnA1 ARG 238 HG2 0.10 0.04 -0.18 -0.04 1.67 1.59 6prnA1 ARG 238 HG3 0.10 -0.11 -0.41 -0.04 1.67 1.21 6prnA1 ARG 238 HD2 0.07 -0.18 -0.11 -0.04 3.22 2.96 6prnA1 ARG 238 HD3 0.07 0.25 -0.13 -0.04 3.22 3.36 6prnA1 ALA 239 H 0.21 0.63 0.48 -0.55 8.40 9.17 6prnA1 ALA 239 HA 0.12 0.28 0.91 -0.75 4.34 4.89 6prnA1 ALA 239 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 6prnA1 TYR 240 H -0.07 0.47 0.50 -0.55 8.29 8.63 6prnA1 TYR 240 HA 0.18 0.20 0.78 -0.75 4.56 4.97 6prnA1 TYR 240 HB2 0.20 0.08 0.10 -0.04 3.06 3.40 6prnA1 TYR 240 HB3 0.18 0.07 0.01 -0.04 2.98 3.20 6prnA1 TYR 240 HD2 0.11 0.13 -0.38 -0.04 7.15 6.97 6prnA1 TYR 240 HE2 0.05 0.04 -0.24 -0.04 6.85 6.65 6prnA1 VAL 241 H 0.30 0.71 0.48 -0.55 8.24 9.18 6prnA1 VAL 241 HA 0.13 0.27 0.95 -0.75 4.13 4.73 6prnA1 VAL 241 HB 0.13 0.07 0.17 -0.04 2.12 2.45 6prnA1 VAL 241 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.95 6prnA1 VAL 241 HG23 0.12 -0.02 0.06 -0.04 0.95 1.07 6prnA1 SER 242 H 0.24 0.73 0.36 -0.55 8.46 9.24 6prnA1 SER 242 HA 0.29 0.29 1.11 -0.75 4.49 5.42 6prnA1 SER 242 HB2 0.37 -0.13 -0.21 -0.04 3.95 3.95 6prnA1 SER 242 HB3 0.36 -0.09 -0.12 -0.04 3.93 4.04 6prnA1 ASP 243 H 0.25 0.59 0.42 -0.55 8.40 9.12 6prnA1 ASP 243 HA 0.30 0.17 1.04 -0.75 4.63 5.38 6prnA1 ASP 243 HB2 0.15 -0.06 0.12 -0.04 2.71 2.88 6prnA1 ASP 243 HB3 0.12 0.12 0.01 -0.04 2.70 2.92 6prnA1 ILE 244 H 0.03 0.25 0.24 -0.55 8.25 8.22 6prnA1 ILE 244 HA -0.05 0.32 1.16 -0.75 4.18 4.85 6prnA1 ILE 244 HB -0.24 0.21 0.18 -0.04 1.89 2.00 6prnA1 ILE 244 HG12 -0.65 -0.02 0.08 -0.04 1.49 0.86 6prnA1 ILE 244 HG13 -0.21 0.07 -0.07 -0.04 1.21 0.95 6prnA1 ILE 244 HG23 -0.57 -0.03 -0.13 -0.04 0.93 0.16 6prnA1 ILE 244 HD13 -0.54 -0.02 0.04 -0.04 0.88 0.32 6prnA1 ASP 245 H -0.05 0.43 0.26 -0.55 8.40 8.50 6prnA1 ASP 245 HA 0.02 0.06 0.51 -0.75 4.63 4.46 6prnA1 ASP 245 HB2 -0.01 -0.01 0.27 -0.04 2.71 2.92 6prnA1 ASP 245 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 6prnA1 ARG 246 H -0.09 0.28 0.03 -0.55 8.46 8.14 6prnA1 ARG 246 HA -0.03 0.00 0.41 -0.75 4.34 3.97 6prnA1 ARG 246 HB2 -0.09 0.02 0.17 -0.04 1.90 1.95 6prnA1 ARG 246 HB3 -0.07 -0.08 -0.03 -0.04 1.80 1.58 6prnA1 ARG 246 HG2 -0.03 0.09 -0.05 -0.04 1.67 1.64 6prnA1 ARG 246 HG3 -0.04 0.09 0.09 -0.04 1.67 1.77 6prnA1 ARG 246 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 6prnA1 ARG 246 HD3 -0.06 -0.08 -0.16 -0.04 3.22 2.88 6prnA1 ALA 247 H -0.01 0.06 0.22 -0.55 8.40 8.12 6prnA1 ALA 247 HA 0.00 0.07 0.45 -0.75 4.34 4.11 6prnA1 ALA 247 HB3 0.00 -0.00 0.14 -0.04 1.41 1.50 6prnA1 GLY 248 H 0.01 0.14 0.22 -0.55 8.43 8.26 6prnA1 GLY 248 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 6prnA1 GLY 248 HA3 0.01 0.05 0.45 -0.51 4.01 4.02 6prnA1 ALA 249 H 0.01 0.38 -0.34 -0.55 8.40 7.90 6prnA1 ALA 249 HA 0.05 0.06 0.50 -0.75 4.34 4.19 6prnA1 ALA 249 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 6prnA1 ASP 250 H 0.08 0.58 0.37 -0.55 8.40 8.89 6prnA1 ASP 250 HA 0.07 0.06 0.63 -0.75 4.63 4.63 6prnA1 ASP 250 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 6prnA1 ASP 250 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 6prnA1 THR 251 H 0.10 0.07 0.18 -0.55 8.28 8.07 6prnA1 THR 251 HA 0.19 0.14 0.83 -0.75 4.39 4.80 6prnA1 THR 251 HB 0.12 -0.06 0.16 -0.04 4.32 4.50 6prnA1 THR 251 HG23 0.14 0.02 -0.06 -0.04 1.22 1.28 6prnA1 ALA 252 H 0.08 0.52 0.33 -0.55 8.40 8.78 6prnA1 ALA 252 HA -0.32 0.28 0.65 -0.75 4.34 4.19 6prnA1 ALA 252 HB3 -0.68 -0.06 0.03 -0.04 1.41 0.66 6prnA1 TYR 253 H -0.48 0.50 0.43 -0.55 8.29 8.18 6prnA1 TYR 253 HA -0.45 0.19 0.74 -0.75 4.56 4.29 6prnA1 TYR 253 HB2 -0.19 0.04 0.24 -0.04 3.06 3.11 6prnA1 TYR 253 HB3 -0.11 0.05 0.07 -0.04 2.98 2.95 6prnA1 TYR 253 HD2 -0.08 0.05 -0.28 -0.04 7.15 6.80 6prnA1 TYR 253 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.75 6prnA1 GLY 254 H -0.64 0.57 0.46 -0.55 8.43 8.29 6prnA1 GLY 254 HA2 -0.14 0.25 1.05 -0.51 4.01 4.67 6prnA1 GLY 254 HA3 -0.33 -0.05 0.37 -0.51 4.01 3.49 6prnA1 ILE 255 H 0.03 0.61 0.46 -0.55 8.25 8.81 6prnA1 ILE 255 HA 0.07 0.31 1.13 -0.75 4.18 4.94 6prnA1 ILE 255 HB 0.06 -0.00 0.07 -0.04 1.89 1.98 6prnA1 ILE 255 HG12 0.08 0.11 0.22 -0.04 1.49 1.86 6prnA1 ILE 255 HG13 0.07 0.01 0.18 -0.04 1.21 1.42 6prnA1 ILE 255 HG23 0.06 -0.01 0.10 -0.04 0.93 1.04 6prnA1 ILE 255 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 6prnA1 GLY 256 H 0.10 0.74 0.48 -0.55 8.43 9.21 6prnA1 GLY 256 HA2 0.07 0.06 0.78 -0.51 4.01 4.42 6prnA1 GLY 256 HA3 0.08 0.00 0.57 -0.51 4.01 4.15 6prnA1 ALA 257 H 0.08 0.45 0.45 -0.55 8.40 8.83 6prnA1 ALA 257 HA 0.11 0.33 1.05 -0.75 4.34 5.07 6prnA1 ALA 257 HB3 0.10 -0.00 0.04 -0.04 1.41 1.51 6prnA1 ASP 258 H 0.11 0.66 0.45 -0.55 8.40 9.07 6prnA1 ASP 258 HA 0.09 0.26 1.20 -0.75 4.63 5.42 6prnA1 ASP 258 HB2 0.06 -0.06 0.09 -0.04 2.71 2.76 6prnA1 ASP 258 HB3 0.05 0.03 0.01 -0.04 2.70 2.75 6prnA1 TYR 259 H 0.17 0.83 0.42 -0.55 8.29 9.16 6prnA1 TYR 259 HA 0.06 0.29 1.04 -0.75 4.56 5.20 6prnA1 TYR 259 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.03 6prnA1 TYR 259 HB3 0.06 -0.06 0.20 -0.04 2.98 3.14 6prnA1 TYR 259 HD2 0.12 -0.05 -0.09 -0.04 7.15 7.09 6prnA1 TYR 259 HE2 0.17 -0.03 -0.05 -0.04 6.85 6.91 6prnA1 GLN 260 H -0.31 0.72 0.27 -0.55 8.47 8.60 6prnA1 GLN 260 HA -0.08 0.11 0.83 -0.75 4.36 4.47 6prnA1 GLN 260 HB2 -0.10 0.01 0.14 -0.04 2.15 2.15 6prnA1 GLN 260 HB3 -0.19 -0.02 0.26 -0.04 2.02 2.03 6prnA1 GLN 260 HG2 -0.08 -0.04 -0.01 -0.04 2.40 2.23 6prnA1 GLN 260 HG3 -0.09 0.04 -0.11 -0.04 2.39 2.19 6prnA1 GLN 260 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.75 6prnA1 GLN 260 HE22 -0.02 0.31 0.12 -0.04 7.69 8.06 6prnA1 PHE 261 H 0.10 0.33 0.32 -0.55 8.34 8.53 6prnA1 PHE 261 HA -0.12 0.01 0.45 -0.75 4.62 4.21 6prnA1 PHE 261 HB2 0.13 -0.05 0.06 -0.04 3.15 3.26 6prnA1 PHE 261 HB3 0.03 0.04 0.04 -0.04 3.06 3.12 6prnA1 PHE 261 HD2 0.16 -0.00 -0.07 -0.04 7.28 7.32 6prnA1 PHE 261 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.36 6prnA1 PHE 261 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 6prnA1 ALA 262 H 0.05 0.50 0.14 -0.55 8.40 8.53 6prnA1 ALA 262 HA -0.14 0.10 0.39 -0.75 4.34 3.93 6prnA1 ALA 262 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 6prnA1 GLU 263 H -0.03 0.13 0.13 -0.55 8.60 8.29 6prnA1 GLU 263 HA -0.01 0.05 0.50 -0.75 4.29 4.06 6prnA1 GLU 263 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 6prnA1 GLU 263 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 6prnA1 GLU 263 HG2 0.01 0.04 -0.19 -0.04 2.34 2.17 6prnA1 GLU 263 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 6prnA1 GLY 264 H 0.01 0.11 0.19 -0.55 8.43 8.20 6prnA1 GLY 264 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 6prnA1 GLY 264 HA3 0.07 0.16 0.48 -0.51 4.01 4.21 6prnA1 VAL 265 H 0.07 0.53 -0.27 -0.55 8.24 8.02 6prnA1 VAL 265 HA 0.16 0.33 1.19 -0.75 4.13 5.05 6prnA1 VAL 265 HB 0.27 -0.12 0.06 -0.04 2.12 2.29 6prnA1 VAL 265 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 6prnA1 VAL 265 HG23 0.19 0.03 -0.15 -0.04 0.95 0.98 6prnA1 LYS 266 H 0.07 0.74 0.35 -0.55 8.42 9.03 6prnA1 LYS 266 HA 0.06 0.21 1.12 -0.75 4.32 4.95 6prnA1 LYS 266 HB2 0.01 -0.01 -0.10 -0.04 1.87 1.73 6prnA1 LYS 266 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 6prnA1 LYS 266 HG2 0.02 -0.04 -0.22 -0.04 1.46 1.18 6prnA1 LYS 266 HG3 0.03 0.05 -0.08 -0.04 1.46 1.42 6prnA1 LYS 266 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 6prnA1 LYS 266 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 6prnA1 LYS 266 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.77 6prnA1 LYS 266 HE3 -0.01 -0.01 -0.16 -0.04 2.99 2.77 6prnA1 VAL 267 H 0.12 0.68 0.45 -0.55 8.24 8.94 6prnA1 VAL 267 HA -0.01 0.25 1.18 -0.75 4.13 4.81 6prnA1 VAL 267 HB 0.18 -0.05 0.27 -0.04 2.12 2.48 6prnA1 VAL 267 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.95 6prnA1 VAL 267 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 6prnA1 SER 268 H 0.03 0.72 0.47 -0.55 8.46 9.13 6prnA1 SER 268 HA 0.08 0.35 1.10 -0.75 4.49 5.26 6prnA1 SER 268 HB2 0.11 -0.16 -0.43 -0.04 3.95 3.43 6prnA1 SER 268 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 6prnA1 GLY 269 H 0.08 0.62 0.49 -0.55 8.43 9.07 6prnA1 GLY 269 HA2 0.11 0.06 0.79 -0.51 4.01 4.46 6prnA1 GLY 269 HA3 0.06 0.08 0.56 -0.51 4.01 4.20 6prnA1 SER 270 H 0.07 0.57 0.53 -0.55 8.46 9.08 6prnA1 SER 270 HA 0.07 0.22 0.90 -0.75 4.49 4.92 6prnA1 SER 270 HB2 0.07 0.11 -0.01 -0.04 3.95 4.09 6prnA1 SER 270 HB3 0.06 -0.06 -0.26 -0.04 3.93 3.63 6prnA1 VAL 271 H 0.06 0.70 0.46 -0.55 8.24 8.90 6prnA1 VAL 271 HA 0.06 0.17 0.96 -0.75 4.13 4.57 6prnA1 VAL 271 HB 0.05 -0.01 0.24 -0.04 2.12 2.36 6prnA1 VAL 271 HG13 0.05 0.01 0.04 -0.04 0.97 1.02 6prnA1 VAL 271 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 6prnA1 GLN 272 H 0.05 0.78 0.44 -0.55 8.47 9.19 6prnA1 GLN 272 HA -0.08 0.26 1.20 -0.75 4.36 4.99 6prnA1 GLN 272 HB2 0.11 -0.04 -0.05 -0.04 2.15 2.12 6prnA1 GLN 272 HB3 0.26 -0.03 -0.03 -0.04 2.02 2.17 6prnA1 GLN 272 HG2 0.12 0.02 -0.02 -0.04 2.40 2.48 6prnA1 GLN 272 HG3 0.07 -0.11 -0.53 -0.04 2.39 1.77 6prnA1 GLN 272 HE21 -0.06 0.07 -0.31 -0.04 6.97 6.63 6prnA1 GLN 272 HE22 0.02 -0.08 -0.30 -0.04 7.69 7.28 6prnA1 SER 273 H -0.32 0.65 0.42 -0.55 8.46 8.67 6prnA1 SER 273 HA -0.21 0.39 1.00 -0.75 4.49 4.91 6prnA1 SER 273 HB2 -0.49 -0.03 -0.10 -0.04 3.95 3.29 6prnA1 SER 273 HB3 -1.44 -0.03 0.20 -0.04 3.93 2.62 6prnA1 GLY 274 H -0.49 0.51 0.19 -0.55 8.43 8.10 6prnA1 GLY 274 HA2 -1.82 0.13 0.65 -0.51 4.01 2.46 6prnA1 GLY 274 HA3 -1.53 -0.04 0.36 -0.51 4.01 2.29 6prnA1 PHE 275 H -0.62 0.16 0.15 -0.55 8.34 7.47 6prnA1 PHE 275 HA -0.12 0.34 0.34 -0.75 4.62 4.43 6prnA1 PHE 275 HB2 -0.09 -0.04 0.08 -0.04 3.15 3.06 6prnA1 PHE 275 HB3 -0.05 0.05 0.13 -0.04 3.06 3.15 6prnA1 PHE 275 HD2 -0.00 0.16 0.08 -0.04 7.28 7.48 6prnA1 PHE 275 HE2 0.11 0.09 -0.14 -0.04 7.38 7.40 6prnA1 PHE 275 HZ 0.11 0.11 -0.17 -0.04 7.32 7.33 6prnA1 ALA 276 H -0.12 -0.04 -0.27 -0.55 8.40 7.42 6prnA1 ALA 276 HA 0.00 0.27 0.81 -0.75 4.34 4.67 6prnA1 ALA 276 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 6prnA1 ASN 277 H -0.12 0.40 -0.44 -0.55 8.53 7.83 6prnA1 ASN 277 HA -0.11 0.11 0.26 -0.75 4.76 4.27 6prnA1 ASN 277 HB2 -0.02 -0.02 -0.53 -0.04 2.88 2.26 6prnA1 ASN 277 HB3 -0.03 0.05 0.13 -0.04 2.79 2.91 6prnA1 ASN 277 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 6prnA1 ASN 277 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 6prnA1 GLU 278 H -0.18 -0.16 -0.37 -0.55 8.60 7.34 6prnA1 GLU 278 HA -0.05 0.17 0.43 -0.75 4.29 4.10 6prnA1 GLU 278 HB2 -0.10 -0.19 -0.01 -0.04 2.09 1.74 6prnA1 GLU 278 HB3 0.03 0.10 -0.10 -0.04 1.99 1.98 6prnA1 GLU 278 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 6prnA1 GLU 278 HG3 -0.03 0.15 -0.05 -0.04 2.34 2.36 6prnA1 THR 279 H -0.02 0.21 0.22 -0.55 8.28 8.14 6prnA1 THR 279 HA -0.00 0.32 1.11 -0.75 4.39 5.06 6prnA1 THR 279 HB 0.07 -0.11 0.22 -0.04 4.32 4.45 6prnA1 THR 279 HG23 0.12 0.01 -0.00 -0.04 1.22 1.30 6prnA1 VAL 280 H 0.09 0.65 0.35 -0.55 8.24 8.77 6prnA1 VAL 280 HA 0.04 0.29 1.02 -0.75 4.13 4.73 6prnA1 VAL 280 HB 0.02 0.08 0.11 -0.04 2.12 2.29 6prnA1 VAL 280 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.77 6prnA1 VAL 280 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 6prnA1 ALA 281 H 0.19 0.68 0.42 -0.55 8.40 9.15 6prnA1 ALA 281 HA 0.09 0.21 0.89 -0.75 4.34 4.78 6prnA1 ALA 281 HB3 0.12 -0.00 0.09 -0.04 1.41 1.57 6prnA1 ASP 282 H 0.09 0.56 0.51 -0.55 8.40 9.01 6prnA1 ASP 282 HA 0.17 0.31 0.94 -0.75 4.63 5.30 6prnA1 ASP 282 HB2 0.26 0.09 0.13 -0.04 2.71 3.14 6prnA1 ASP 282 HB3 0.06 0.04 -0.23 -0.04 2.70 2.52 6prnA1 VAL 283 H 0.19 0.57 0.41 -0.55 8.24 8.86 6prnA1 VAL 283 HA 0.08 0.21 0.95 -0.75 4.13 4.61 6prnA1 VAL 283 HB 0.03 0.07 0.07 -0.04 2.12 2.25 6prnA1 VAL 283 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.00 6prnA1 VAL 283 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 6prnA1 GLY 284 H -0.09 0.73 0.52 -0.55 8.43 9.04 6prnA1 GLY 284 HA2 -0.47 0.06 0.66 -0.51 4.01 3.75 6prnA1 GLY 284 HA3 -1.42 0.07 0.62 -0.51 4.01 2.78 6prnA1 VAL 285 H -0.60 0.62 0.50 -0.55 8.24 8.22 6prnA1 VAL 285 HA -0.10 0.32 1.26 -0.75 4.13 4.86 6prnA1 VAL 285 HB -0.25 -0.05 -0.05 -0.04 2.12 1.74 6prnA1 VAL 285 HG13 -0.70 0.01 0.08 -0.04 0.97 0.32 6prnA1 VAL 285 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 6prnA1 ARG 286 H 0.02 0.65 0.45 -0.55 8.46 9.03 6prnA1 ARG 286 HA -0.02 0.28 1.09 -0.75 4.34 4.93 6prnA1 ARG 286 HB2 -0.02 0.05 0.07 -0.04 1.90 1.95 6prnA1 ARG 286 HB3 -0.03 -0.06 0.15 -0.04 1.80 1.81 6prnA1 ARG 286 HG2 -0.12 -0.04 -0.37 -0.04 1.67 1.10 6prnA1 ARG 286 HG3 -0.14 0.09 -0.02 -0.04 1.67 1.56 6prnA1 ARG 286 HD2 -0.44 0.03 -0.12 -0.04 3.22 2.65 6prnA1 ARG 286 HD3 -0.21 -0.03 -0.11 -0.04 3.22 2.82 6prnA1 PHE 287 H -0.37 0.66 0.38 -0.55 8.34 8.46 6prnA1 PHE 287 HA 0.05 0.40 1.16 -0.75 4.62 5.47 6prnA1 PHE 287 HB2 0.14 0.10 0.10 -0.04 3.15 3.45 6prnA1 PHE 287 HB3 0.08 -0.04 0.01 -0.04 3.06 3.06 6prnA1 PHE 287 HD2 0.22 0.01 -0.18 -0.04 7.28 7.30 6prnA1 PHE 287 HE2 0.39 -0.01 -0.10 -0.04 7.38 7.63 6prnA1 PHE 287 HZ 0.29 -0.00 -0.05 -0.04 7.32 7.52 6prnA1 ASP 288 H 0.12 0.63 0.39 -0.55 8.40 9.00 6prnA1 ASP 288 HA -0.23 0.15 1.06 -0.75 4.63 4.85 6prnA1 ASP 288 HB2 0.00 -0.03 0.21 -0.04 2.71 2.86 6prnA1 ASP 288 HB3 -0.04 -0.02 0.09 -0.04 2.70 2.68 6prnA1 PHE 289 H -0.48 0.62 0.28 -0.55 8.34 8.21 6prnA1 PHE 289 HA 0.10 0.22 0.65 -0.75 4.62 4.84 6prnA1 PHE 289 HB2 0.10 0.00 0.02 -0.04 3.15 3.24 6prnA1 PHE 289 HB3 0.18 0.09 -0.17 -0.04 3.06 3.12 6prnA1 PHE 289 HD2 0.23 -0.00 -0.18 -0.04 7.28 7.29 6prnA1 PHE 289 HE2 0.03 0.01 -0.18 -0.04 7.38 7.19 6prnA1 PHE 289 HZ -0.02 0.06 -0.20 -0.04 7.32 7.11