============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 5 0.840 15.328 20.150 6.217 -99.200 -91.000 TYR 9 0.840 3.770 16.841 3.985 -99.200 -91.000 TYR 17 0.840 7.582 23.748 13.014 -99.200 -91.000 PHE 24 1.000 9.635 19.840 17.225 -99.200 -91.000 TRP 28 1.040 -1.856 17.578 16.555 -99.200 -91.000 TRP6 28 1.020 -0.012 17.248 18.007 -99.200 -91.000 PHE 34 1.000 0.727 17.633 12.527 -99.200 -91.000 TRP 40 1.040 21.755 18.528 12.958 -99.200 -91.000 TRP6 40 1.020 20.386 17.285 14.444 -99.200 -91.000 PHE 50 1.000 13.757 11.681 22.530 -99.200 -91.000 PHE 54 1.000 3.966 13.180 20.666 -99.200 -91.000 TYR 66 0.840 10.226 11.824 8.174 -99.200 -91.000 TRP 68 1.040 12.460 11.612 3.548 -99.200 -91.000 TRP6 68 1.020 11.201 10.403 1.948 -99.200 -91.000 TYR 76 0.840 16.341 7.547 8.702 -99.200 -91.000 TYR 77 0.840 8.151 7.649 9.825 -99.200 -91.000 HIS 83 0.900 0.439 8.848 22.361 -99.200 -91.000 TYR 85 0.840 2.497 3.967 13.089 -99.200 -91.000 TYR 102 0.840 13.893 1.718 20.010 -99.200 -91.000 TRP 105 1.040 6.732 -2.600 12.939 -99.200 -91.000 TRP6 105 1.020 4.689 -3.761 12.678 -99.200 -91.000 PHE 121 1.000 8.611 6.664 -0.216 -99.200 -91.000 TYR 124 0.840 14.988 0.430 5.086 -99.200 -91.000 HIS 142 0.900 17.039 2.383 16.578 -99.200 -91.000 PHE 143 1.000 21.028 5.264 10.785 -99.200 -91.000 TRP 146 1.040 16.317 0.017 11.006 -99.200 -91.000 TRP6 146 1.020 16.213 2.349 10.634 -99.200 -91.000 HIS 152 0.900 21.841 -1.329 0.486 -99.200 -91.000 TYR 158 0.840 14.162 15.715 5.281 -99.200 -91.000 TRP 166 1.040 -3.687 10.216 10.762 -99.200 -91.000 TRP6 166 1.020 -1.465 9.427 10.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xynA1 ALA 1 HA 0.08 -0.03 0.22 -0.75 4.34 3.85 1xynA1 ALA 1 HB3 0.12 -0.05 0.02 -0.04 1.41 1.47 1xynA1 SER 2 H 0.78 0.05 -0.11 -0.55 8.46 8.63 1xynA1 SER 2 HA 0.18 -0.00 0.40 -0.75 4.49 4.31 1xynA1 SER 2 HB2 0.10 -0.02 0.16 -0.04 3.95 4.15 1xynA1 SER 2 HB3 0.13 0.38 0.58 -0.04 3.93 4.99 1xynA1 ILE 3 H 0.02 0.20 0.21 -0.55 8.25 8.12 1xynA1 ILE 3 HA -0.73 0.12 0.59 -0.75 4.18 3.41 1xynA1 ILE 3 HB -0.11 0.05 0.23 -0.04 1.89 2.01 1xynA1 ILE 3 HG12 -0.05 0.06 0.25 -0.04 1.49 1.71 1xynA1 ILE 3 HG13 -0.11 -0.00 0.03 -0.04 1.21 1.09 1xynA1 ILE 3 HG23 -0.32 -0.04 0.13 -0.04 0.93 0.66 1xynA1 ILE 3 HD13 -0.43 -0.00 -0.11 -0.04 0.88 0.29 1xynA1 ASN 4 H -0.22 0.37 0.49 -0.55 8.53 8.63 1xynA1 ASN 4 HA -0.01 0.18 0.73 -0.75 4.76 4.90 1xynA1 ASN 4 HB2 0.07 -0.02 0.21 -0.04 2.88 3.09 1xynA1 ASN 4 HB3 0.09 0.15 -0.06 -0.04 2.79 2.92 1xynA1 ASN 4 HD21 0.15 -0.13 0.07 -0.04 7.03 7.08 1xynA1 ASN 4 HD22 0.11 0.07 0.07 -0.04 7.74 7.94 1xynA1 TYR 5 H -0.10 0.31 0.16 -0.55 8.29 8.10 1xynA1 TYR 5 HA -0.08 0.19 0.68 -0.75 4.56 4.60 1xynA1 TYR 5 HB2 -0.02 -0.04 -0.45 -0.04 3.06 2.51 1xynA1 TYR 5 HB3 -0.09 -0.11 -0.50 -0.04 2.98 2.25 1xynA1 TYR 5 HD2 -0.12 -0.01 -0.25 -0.04 7.15 6.73 1xynA1 TYR 5 HE2 -0.49 -0.01 -0.15 -0.04 6.85 6.16 1xynA1 ASP 6 H -0.80 0.25 0.04 -0.55 8.40 7.34 1xynA1 ASP 6 HA -0.19 0.19 1.02 -0.75 4.63 4.90 1xynA1 ASP 6 HB2 -0.13 0.02 -0.06 -0.04 2.71 2.50 1xynA1 ASP 6 HB3 -0.23 -0.01 0.10 -0.04 2.70 2.51 1xynA1 GLN 7 H -0.18 0.68 0.22 -0.55 8.47 8.64 1xynA1 GLN 7 HA -0.21 0.05 0.60 -0.75 4.36 4.04 1xynA1 GLN 7 HB2 0.07 -0.05 -0.18 -0.04 2.15 1.95 1xynA1 GLN 7 HB3 -0.13 0.02 -0.02 -0.04 2.02 1.85 1xynA1 GLN 7 HG2 0.05 -0.05 -0.33 -0.04 2.40 2.03 1xynA1 GLN 7 HG3 -0.11 0.14 -0.44 -0.04 2.39 1.93 1xynA1 GLN 7 HE21 0.09 -0.03 -0.13 -0.04 6.97 6.86 1xynA1 GLN 7 HE22 0.02 0.14 -0.08 -0.04 7.69 7.72 1xynA1 ASN 8 H -0.12 0.20 0.08 -0.55 8.53 8.15 1xynA1 ASN 8 HA -0.23 0.13 0.86 -0.75 4.76 4.77 1xynA1 ASN 8 HB2 0.04 0.00 -0.19 -0.04 2.88 2.69 1xynA1 ASN 8 HB3 -0.03 0.00 0.15 -0.04 2.79 2.87 1xynA1 ASN 8 HD21 0.12 0.00 -0.02 -0.04 7.03 7.10 1xynA1 ASN 8 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.78 1xynA1 TYR 9 H 0.03 0.62 0.12 -0.55 8.29 8.50 1xynA1 TYR 9 HA -0.02 0.18 0.93 -0.75 4.56 4.89 1xynA1 TYR 9 HB2 -0.01 0.00 -0.07 -0.04 3.06 2.94 1xynA1 TYR 9 HB3 -0.03 0.01 0.16 -0.04 2.98 3.07 1xynA1 TYR 9 HD2 0.00 -0.09 -0.15 -0.04 7.15 6.87 1xynA1 TYR 9 HE2 0.02 -0.01 -0.17 -0.04 6.85 6.65 1xynA1 GLN 10 H -0.48 0.35 0.18 -0.55 8.47 7.97 1xynA1 GLN 10 HA -0.07 0.12 0.62 -0.75 4.36 4.28 1xynA1 GLN 10 HB2 -0.05 -0.01 -0.01 -0.04 2.15 2.04 1xynA1 GLN 10 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1xynA1 GLN 10 HG2 -0.06 -0.08 -0.52 -0.04 2.40 1.70 1xynA1 GLN 10 HG3 -0.08 0.02 -0.10 -0.04 2.39 2.19 1xynA1 GLN 10 HE21 0.04 0.02 -0.06 -0.04 6.97 6.93 1xynA1 GLN 10 HE22 -0.00 -0.04 -0.20 -0.04 7.69 7.41 1xynA1 THR 11 H -0.05 0.32 0.15 -0.55 8.28 8.15 1xynA1 THR 11 HA -0.14 0.22 1.02 -0.75 4.39 4.73 1xynA1 THR 11 HB -0.04 -0.03 0.10 -0.04 4.32 4.30 1xynA1 THR 11 HG23 -0.17 -0.00 -0.08 -0.04 1.22 0.93 1xynA1 GLY 12 H -0.00 0.23 0.10 -0.55 8.43 8.21 1xynA1 GLY 12 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 1xynA1 GLY 12 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 1xynA1 GLY 13 H 0.01 0.13 0.16 -0.55 8.43 8.18 1xynA1 GLY 13 HA2 0.03 0.05 0.40 -0.51 4.01 3.98 1xynA1 GLY 13 HA3 0.05 -0.03 0.48 -0.51 4.01 3.99 1xynA1 GLN 14 H 0.04 0.43 0.16 -0.55 8.47 8.55 1xynA1 GLN 14 HA 0.00 0.13 0.67 -0.75 4.36 4.40 1xynA1 GLN 14 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1xynA1 GLN 14 HB3 0.02 0.03 0.23 -0.04 2.02 2.26 1xynA1 GLN 14 HG2 0.00 -0.02 -0.21 -0.04 2.40 2.13 1xynA1 GLN 14 HG3 0.00 0.03 -0.05 -0.04 2.39 2.33 1xynA1 GLN 14 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.87 1xynA1 GLN 14 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 1xynA1 VAL 15 H -0.03 0.32 0.10 -0.55 8.24 8.08 1xynA1 VAL 15 HA -0.05 0.20 0.92 -0.75 4.13 4.44 1xynA1 VAL 15 HB -0.13 0.01 0.07 -0.04 2.12 2.02 1xynA1 VAL 15 HG13 -0.33 -0.01 -0.18 -0.04 0.97 0.41 1xynA1 VAL 15 HG23 -0.43 -0.01 -0.25 -0.04 0.95 0.23 1xynA1 SER 16 H 0.06 0.82 0.23 -0.55 8.46 9.03 1xynA1 SER 16 HA 0.05 0.15 0.86 -0.75 4.49 4.80 1xynA1 SER 16 HB2 0.06 -0.09 0.24 -0.04 3.95 4.11 1xynA1 SER 16 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 1xynA1 TYR 17 H 0.16 0.25 0.08 -0.55 8.29 8.23 1xynA1 TYR 17 HA 0.11 0.26 0.99 -0.75 4.56 5.16 1xynA1 TYR 17 HB2 0.04 -0.04 -0.04 -0.04 3.06 2.98 1xynA1 TYR 17 HB3 0.01 0.01 0.11 -0.04 2.98 3.06 1xynA1 TYR 17 HD2 0.09 0.08 0.00 -0.04 7.15 7.28 1xynA1 TYR 17 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 1xynA1 SER 18 H -0.02 0.71 0.29 -0.55 8.46 8.89 1xynA1 SER 18 HA -0.27 0.24 1.02 -0.75 4.49 4.72 1xynA1 SER 18 HB2 -0.03 -0.09 0.18 -0.04 3.95 3.97 1xynA1 SER 18 HB3 -0.07 0.04 0.05 -0.04 3.93 3.91 1xynA1 PRO 19 HA -0.08 0.09 0.74 -0.51 4.44 4.69 1xynA1 PRO 19 HB2 -0.10 0.06 0.03 -0.04 2.28 2.23 1xynA1 PRO 19 HB3 -0.18 0.00 0.09 -0.04 2.02 1.89 1xynA1 PRO 19 HG2 -0.18 0.02 0.05 -0.04 2.03 1.87 1xynA1 PRO 19 HG3 -0.20 0.04 0.02 -0.04 2.03 1.85 1xynA1 PRO 19 HD2 -0.39 0.16 0.21 -0.04 3.68 3.62 1xynA1 PRO 19 HD3 -1.40 0.10 -0.10 -0.04 3.65 2.20 1xynA1 SER 20 H 0.03 0.59 0.41 -0.55 8.46 8.93 1xynA1 SER 20 HA -0.03 0.15 0.62 -0.75 4.49 4.48 1xynA1 SER 20 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1xynA1 SER 20 HB3 -0.00 0.10 -0.33 -0.04 3.93 3.66 1xynA1 ASN 21 H -0.00 0.15 0.18 -0.55 8.53 8.31 1xynA1 ASN 21 HA -0.01 0.17 0.65 -0.75 4.76 4.83 1xynA1 ASN 21 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1xynA1 ASN 21 HB3 0.00 0.02 0.14 -0.04 2.79 2.92 1xynA1 ASN 21 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1xynA1 ASN 21 HD22 0.01 0.03 0.02 -0.04 7.74 7.77 1xynA1 THR 22 H 0.02 0.01 -0.08 -0.55 8.28 7.68 1xynA1 THR 22 HA 0.04 0.33 1.06 -0.75 4.39 5.07 1xynA1 THR 22 HB 0.04 0.03 0.21 -0.04 4.32 4.57 1xynA1 THR 22 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 1xynA1 GLY 23 H 0.05 0.20 -0.17 -0.55 8.43 7.97 1xynA1 GLY 23 HA2 0.17 -0.01 0.35 -0.51 4.01 4.02 1xynA1 GLY 23 HA3 0.05 0.30 0.91 -0.51 4.01 4.77 1xynA1 PHE 24 H -0.14 0.69 0.43 -0.55 8.34 8.77 1xynA1 PHE 24 HA 0.01 0.23 0.67 -0.75 4.62 4.77 1xynA1 PHE 24 HB2 0.34 0.00 0.01 -0.04 3.15 3.45 1xynA1 PHE 24 HB3 0.17 0.04 -0.13 -0.04 3.06 3.10 1xynA1 PHE 24 HD2 0.22 -0.01 -0.28 -0.04 7.28 7.18 1xynA1 PHE 24 HE2 0.13 0.01 -0.12 -0.04 7.38 7.36 1xynA1 PHE 24 HZ 0.07 -0.00 -0.22 -0.04 7.32 7.14 1xynA1 SER 25 H 0.24 0.37 0.27 -0.55 8.46 8.80 1xynA1 SER 25 HA 0.05 0.31 1.10 -0.75 4.49 5.20 1xynA1 SER 25 HB2 0.02 -0.02 -0.05 -0.04 3.95 3.87 1xynA1 SER 25 HB3 0.05 -0.00 0.15 -0.04 3.93 4.09 1xynA1 VAL 26 H 0.25 0.61 0.42 -0.55 8.24 8.97 1xynA1 VAL 26 HA 0.31 0.41 0.75 -0.75 4.13 4.85 1xynA1 VAL 26 HB 0.60 -0.02 -0.17 -0.04 2.12 2.48 1xynA1 VAL 26 HG13 0.39 0.01 -0.07 -0.04 0.97 1.26 1xynA1 VAL 26 HG23 0.62 -0.02 -0.22 -0.04 0.95 1.29 1xynA1 ASN 27 H 0.21 0.51 0.29 -0.55 8.53 8.99 1xynA1 ASN 27 HA -0.02 0.20 0.96 -0.75 4.76 5.14 1xynA1 ASN 27 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 1xynA1 ASN 27 HB3 -0.04 0.02 0.05 -0.04 2.79 2.79 1xynA1 ASN 27 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1xynA1 ASN 27 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 1xynA1 TRP 28 H -0.39 0.64 0.38 -0.55 7.97 8.05 1xynA1 TRP 28 HA -0.11 0.30 0.88 -0.75 4.62 4.94 1xynA1 TRP 28 HB2 -0.31 0.03 0.11 -0.04 3.23 3.02 1xynA1 TRP 28 HB3 -0.33 -0.04 -0.23 -0.04 3.23 2.58 1xynA1 TRP 28 HD1 0.14 0.06 -0.18 -0.04 7.22 7.20 1xynA1 TRP 28 HE1 0.08 0.12 -0.46 -0.04 10.20 9.89 1xynA1 TRP 28 HE3 0.12 -0.11 -0.51 -0.04 7.59 7.05 1xynA1 TRP 28 HZ2 -0.13 0.06 -0.22 -0.04 7.44 7.11 1xynA1 TRP 28 HZ3 0.17 -0.03 -0.41 -0.04 7.13 6.82 1xynA1 TRP 28 HH2 -0.28 0.05 -0.26 -0.04 7.19 6.66 1xynA1 ASN 29 H 0.15 0.60 0.14 -0.55 8.53 8.88 1xynA1 ASN 29 HA 0.04 0.15 0.43 -0.75 4.76 4.63 1xynA1 ASN 29 HB2 -0.06 0.07 -0.06 -0.04 2.88 2.79 1xynA1 ASN 29 HB3 0.01 -0.07 0.20 -0.04 2.79 2.88 1xynA1 ASN 29 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1xynA1 ASN 29 HD22 -0.03 -0.00 0.00 -0.04 7.74 7.67 1xynA1 THR 30 H 0.35 0.62 0.22 -0.55 8.28 8.92 1xynA1 THR 30 HA 0.12 0.10 0.90 -0.75 4.39 4.75 1xynA1 THR 30 HB 0.09 -0.02 -0.19 -0.04 4.32 4.17 1xynA1 THR 30 HG23 0.28 0.02 -0.12 -0.04 1.22 1.36 1xynA1 GLN 31 H 0.13 0.14 0.16 -0.55 8.47 8.35 1xynA1 GLN 31 HA 0.21 0.01 0.87 -0.75 4.36 4.70 1xynA1 GLN 31 HB2 0.09 -0.00 0.08 -0.04 2.15 2.28 1xynA1 GLN 31 HB3 0.10 0.05 0.09 -0.04 2.02 2.22 1xynA1 GLN 31 HG2 0.09 -0.03 -0.10 -0.04 2.40 2.32 1xynA1 GLN 31 HG3 0.07 0.04 0.00 -0.04 2.39 2.47 1xynA1 GLN 31 HE21 0.10 0.04 0.04 -0.04 6.97 7.10 1xynA1 GLN 31 HE22 0.08 0.01 0.04 -0.04 7.69 7.77 1xynA1 ASP 32 H 0.16 -0.01 -0.01 -0.55 8.40 8.00 1xynA1 ASP 32 HA 0.09 0.20 0.90 -0.75 4.63 5.07 1xynA1 ASP 32 HB2 0.08 -0.00 -0.06 -0.04 2.71 2.68 1xynA1 ASP 32 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 1xynA1 ASP 33 H 0.03 0.09 0.16 -0.55 8.40 8.14 1xynA1 ASP 33 HA 0.28 0.49 0.51 -0.75 4.63 5.16 1xynA1 ASP 33 HB2 -0.23 0.01 0.07 -0.04 2.71 2.52 1xynA1 ASP 33 HB3 0.04 -0.05 0.05 -0.04 2.70 2.69 1xynA1 PHE 34 H -0.19 0.32 0.34 -0.55 8.34 8.25 1xynA1 PHE 34 HA 0.09 0.04 0.52 -0.75 4.62 4.51 1xynA1 PHE 34 HB2 -0.06 0.21 0.22 -0.04 3.15 3.47 1xynA1 PHE 34 HB3 -0.03 -0.05 -0.06 -0.04 3.06 2.88 1xynA1 PHE 34 HD2 -0.09 0.15 -0.14 -0.04 7.28 7.16 1xynA1 PHE 34 HE2 -0.45 -0.01 -0.27 -0.04 7.38 6.61 1xynA1 PHE 34 HZ -2.26 0.01 -0.28 -0.04 7.32 4.74 1xynA1 VAL 35 H 0.27 0.43 0.11 -0.55 8.24 8.49 1xynA1 VAL 35 HA -0.25 0.30 0.95 -0.75 4.13 4.38 1xynA1 VAL 35 HB -0.08 -0.07 0.07 -0.04 2.12 1.99 1xynA1 VAL 35 HG13 -0.52 0.00 -0.23 -0.04 0.97 0.18 1xynA1 VAL 35 HG23 -0.16 -0.00 -0.26 -0.04 0.95 0.49 1xynA1 VAL 36 H -0.17 0.55 0.24 -0.55 8.24 8.32 1xynA1 VAL 36 HA -0.39 0.34 0.96 -0.75 4.13 4.29 1xynA1 VAL 36 HB -1.61 0.03 0.08 -0.04 2.12 0.58 1xynA1 VAL 36 HG13 -0.25 -0.03 -0.13 -0.04 0.97 0.52 1xynA1 VAL 36 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.76 1xynA1 GLY 37 H -0.55 0.67 0.39 -0.55 8.43 8.40 1xynA1 GLY 37 HA2 -1.65 -0.00 0.43 -0.51 4.01 2.28 1xynA1 GLY 37 HA3 -0.58 0.28 0.62 -0.51 4.01 3.82 1xynA1 VAL 38 H -0.19 0.33 0.30 -0.55 8.24 8.14 1xynA1 VAL 38 HA -0.10 0.19 1.13 -0.75 4.13 4.59 1xynA1 VAL 38 HB -0.11 0.06 0.18 -0.04 2.12 2.21 1xynA1 VAL 38 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 1xynA1 VAL 38 HG23 0.12 -0.01 -0.05 -0.04 0.95 0.97 1xynA1 GLY 39 H -0.23 0.60 0.28 -0.55 8.43 8.53 1xynA1 GLY 39 HA2 -1.42 0.06 0.49 -0.51 4.01 2.63 1xynA1 GLY 39 HA3 -0.24 0.15 0.62 -0.51 4.01 4.03 1xynA1 TRP 40 H 0.36 0.68 0.24 -0.55 7.97 8.71 1xynA1 TRP 40 HA 0.13 0.05 1.01 -0.75 4.62 5.06 1xynA1 TRP 40 HB2 0.08 0.04 -0.07 -0.04 3.23 3.24 1xynA1 TRP 40 HB3 0.07 0.03 0.01 -0.04 3.23 3.29 1xynA1 TRP 40 HD1 0.07 0.13 -0.02 -0.04 7.22 7.35 1xynA1 TRP 40 HE1 0.07 -0.39 -0.22 -0.04 10.20 9.61 1xynA1 TRP 40 HE3 0.11 0.28 0.12 -0.04 7.59 8.05 1xynA1 TRP 40 HZ2 0.08 -0.06 -0.18 -0.04 7.44 7.25 1xynA1 TRP 40 HZ3 0.11 0.02 -0.06 -0.04 7.13 7.16 1xynA1 TRP 40 HH2 0.11 0.06 -0.17 -0.04 7.19 7.14 1xynA1 THR 41 H 0.22 0.21 0.05 -0.55 8.28 8.21 1xynA1 THR 41 HA -0.13 0.02 0.36 -0.75 4.39 3.90 1xynA1 THR 41 HB 0.12 0.01 0.07 -0.04 4.32 4.47 1xynA1 THR 41 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13 1xynA1 THR 42 H 0.18 0.10 -0.32 -0.55 8.28 7.70 1xynA1 THR 42 HA 0.05 0.26 0.49 -0.75 4.39 4.43 1xynA1 THR 42 HB 0.03 0.10 -0.04 -0.04 4.32 4.37 1xynA1 THR 42 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1xynA1 GLY 43 H 0.08 0.72 0.01 -0.55 8.43 8.70 1xynA1 GLY 43 HA2 0.11 -0.03 0.43 -0.51 4.01 4.01 1xynA1 GLY 43 HA3 0.13 0.06 0.25 -0.51 4.01 3.94 1xynA1 SER 44 H -0.03 0.13 0.14 -0.55 8.46 8.16 1xynA1 SER 44 HA -0.01 0.25 0.78 -0.75 4.49 4.75 1xynA1 SER 44 HB2 -0.06 -0.10 0.19 -0.04 3.95 3.94 1xynA1 SER 44 HB3 -0.08 0.17 -0.13 -0.04 3.93 3.86 1xynA1 SER 45 H -0.02 0.17 0.14 -0.55 8.46 8.20 1xynA1 SER 45 HA 0.09 0.15 0.63 -0.75 4.49 4.60 1xynA1 SER 45 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1xynA1 SER 45 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 1xynA1 ALA 46 H -0.10 -0.00 -0.19 -0.55 8.40 7.56 1xynA1 ALA 46 HA -0.08 0.11 0.44 -0.75 4.34 4.06 1xynA1 ALA 46 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 1xynA1 PRO 47 HA -0.04 0.06 0.62 -0.51 4.44 4.57 1xynA1 PRO 47 HB2 -0.01 0.03 0.10 -0.04 2.28 2.35 1xynA1 PRO 47 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.89 1xynA1 PRO 47 HG2 -0.03 0.05 0.11 -0.04 2.03 2.11 1xynA1 PRO 47 HG3 -0.05 -0.04 0.15 -0.04 2.03 2.05 1xynA1 PRO 47 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 1xynA1 PRO 47 HD3 -0.06 0.21 0.30 -0.04 3.65 4.06 1xynA1 ILE 48 H 0.02 0.37 0.36 -0.55 8.25 8.44 1xynA1 ILE 48 HA 0.08 0.24 0.93 -0.75 4.18 4.68 1xynA1 ILE 48 HB 0.13 -0.08 0.20 -0.04 1.89 2.09 1xynA1 ILE 48 HG12 -0.13 0.00 -0.06 -0.04 1.49 1.27 1xynA1 ILE 48 HG13 -0.04 0.13 0.09 -0.04 1.21 1.34 1xynA1 ILE 48 HG23 0.37 0.02 -0.13 -0.04 0.93 1.14 1xynA1 ILE 48 HD13 0.19 -0.02 -0.05 -0.04 0.88 0.96 1xynA1 ASN 49 H 0.19 0.72 0.41 -0.55 8.53 9.31 1xynA1 ASN 49 HA 0.14 0.22 0.99 -0.75 4.76 5.35 1xynA1 ASN 49 HB2 0.12 -0.05 0.05 -0.04 2.88 2.96 1xynA1 ASN 49 HB3 0.05 0.03 0.04 -0.04 2.79 2.86 1xynA1 ASN 49 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 1xynA1 ASN 49 HD22 0.10 0.13 -0.18 -0.04 7.74 7.75 1xynA1 PHE 50 H -0.11 0.66 0.45 -0.55 8.34 8.79 1xynA1 PHE 50 HA 0.10 0.52 0.95 -0.75 4.62 5.44 1xynA1 PHE 50 HB2 0.09 -0.02 0.06 -0.04 3.15 3.24 1xynA1 PHE 50 HB3 0.12 -0.02 -0.16 -0.04 3.06 2.96 1xynA1 PHE 50 HD2 0.06 0.08 -0.29 -0.04 7.28 7.08 1xynA1 PHE 50 HE2 0.05 -0.02 -0.57 -0.04 7.38 6.80 1xynA1 PHE 50 HZ 0.06 0.07 -0.37 -0.04 7.32 7.04 1xynA1 GLY 51 H 0.14 0.26 0.39 -0.55 8.43 8.68 1xynA1 GLY 51 HA2 -0.10 0.16 0.74 -0.51 4.01 4.29 1xynA1 GLY 51 HA3 -0.07 0.01 0.53 -0.51 4.01 3.98 1xynA1 GLY 52 H 0.02 0.24 0.28 -0.55 8.43 8.42 1xynA1 GLY 52 HA2 0.02 -0.06 0.40 -0.51 4.01 3.86 1xynA1 GLY 52 HA3 0.03 0.46 1.27 -0.51 4.01 5.25 1xynA1 SER 53 H 0.06 0.43 0.39 -0.55 8.46 8.80 1xynA1 SER 53 HA 0.12 0.22 0.98 -0.75 4.49 5.05 1xynA1 SER 53 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 1xynA1 SER 53 HB3 0.05 0.02 -0.01 -0.04 3.93 3.95 1xynA1 PHE 54 H 0.18 0.20 -0.04 -0.55 8.34 8.14 1xynA1 PHE 54 HA 0.16 0.15 0.66 -0.75 4.62 4.83 1xynA1 PHE 54 HB2 0.15 0.12 -0.15 -0.04 3.15 3.24 1xynA1 PHE 54 HB3 0.15 -0.02 -0.02 -0.04 3.06 3.12 1xynA1 PHE 54 HD2 0.24 -0.01 -0.12 -0.04 7.28 7.36 1xynA1 PHE 54 HE2 0.21 -0.00 -0.32 -0.04 7.38 7.23 1xynA1 PHE 54 HZ 0.08 -0.12 -0.64 -0.04 7.32 6.59 1xynA1 SER 55 H -0.14 0.78 0.34 -0.55 8.46 8.89 1xynA1 SER 55 HA -0.22 0.19 0.93 -0.75 4.49 4.63 1xynA1 SER 55 HB2 -0.09 -0.01 0.01 -0.04 3.95 3.81 1xynA1 SER 55 HB3 -0.20 -0.06 0.15 -0.04 3.93 3.78 1xynA1 VAL 56 H -0.39 0.26 0.03 -0.55 8.24 7.58 1xynA1 VAL 56 HA -0.25 0.17 0.93 -0.75 4.13 4.22 1xynA1 VAL 56 HB -0.71 -0.02 0.05 -0.04 2.12 1.39 1xynA1 VAL 56 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.59 1xynA1 VAL 56 HG23 -0.39 -0.01 -0.33 -0.04 0.95 0.19 1xynA1 ASN 57 H -0.29 0.28 0.12 -0.55 8.53 8.09 1xynA1 ASN 57 HA -0.13 0.04 0.47 -0.75 4.76 4.38 1xynA1 ASN 57 HB2 -0.18 -0.02 -0.01 -0.04 2.88 2.63 1xynA1 ASN 57 HB3 -0.12 -0.01 0.02 -0.04 2.79 2.64 1xynA1 ASN 57 HD21 -0.15 -0.02 -0.06 -0.04 7.03 6.77 1xynA1 ASN 57 HD22 -0.12 0.04 -0.01 -0.04 7.74 7.62 1xynA1 SER 58 H -0.08 0.47 0.06 -0.55 8.46 8.37 1xynA1 SER 58 HA -0.02 0.13 0.53 -0.75 4.49 4.37 1xynA1 SER 58 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 1xynA1 SER 58 HB3 -0.03 0.09 -0.18 -0.04 3.93 3.77 1xynA1 GLY 59 H 0.01 0.05 0.12 -0.55 8.43 8.07 1xynA1 GLY 59 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1xynA1 GLY 59 HA3 0.03 0.10 0.19 -0.51 4.01 3.82 1xynA1 THR 60 H -0.38 0.42 0.26 -0.55 8.28 8.03 1xynA1 THR 60 HA -0.22 0.34 0.73 -0.75 4.39 4.48 1xynA1 THR 60 HB -2.05 -0.15 0.08 -0.04 4.32 2.16 1xynA1 THR 60 HG23 -0.69 -0.01 -0.23 -0.04 1.22 0.25 1xynA1 GLY 61 H -0.04 0.48 0.23 -0.55 8.43 8.56 1xynA1 GLY 61 HA2 -0.10 0.28 0.89 -0.51 4.01 4.57 1xynA1 GLY 61 HA3 0.14 -0.02 0.17 -0.51 4.01 3.79 1xynA1 LEU 62 H 0.01 0.55 0.28 -0.55 8.37 8.66 1xynA1 LEU 62 HA 0.03 0.21 1.02 -0.75 4.35 4.85 1xynA1 LEU 62 HB2 -0.14 -0.06 -0.01 -0.04 1.64 1.40 1xynA1 LEU 62 HB3 -0.20 0.04 0.02 -0.04 1.64 1.46 1xynA1 LEU 62 HG -0.24 0.07 -0.23 -0.04 1.64 1.20 1xynA1 LEU 62 HD13 -0.30 -0.01 -0.17 -0.04 0.93 0.41 1xynA1 LEU 62 HD23 -0.30 0.03 -0.31 -0.04 0.89 0.26 1xynA1 LEU 63 H -0.28 0.60 0.20 -0.55 8.37 8.34 1xynA1 LEU 63 HA -0.40 0.27 0.96 -0.75 4.35 4.43 1xynA1 LEU 63 HB2 -1.81 -0.01 -0.06 -0.04 1.64 -0.29 1xynA1 LEU 63 HB3 -0.53 -0.04 0.14 -0.04 1.64 1.17 1xynA1 LEU 63 HG -0.33 -0.04 -0.23 -0.04 1.64 1.00 1xynA1 LEU 63 HD13 -0.11 0.03 -0.10 -0.04 0.93 0.70 1xynA1 LEU 63 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.74 1xynA1 SER 64 H -0.14 0.68 0.24 -0.55 8.46 8.69 1xynA1 SER 64 HA -0.17 0.09 0.74 -0.75 4.49 4.39 1xynA1 SER 64 HB2 0.05 -0.03 -0.43 -0.04 3.95 3.49 1xynA1 SER 64 HB3 -0.03 -0.04 -0.31 -0.04 3.93 3.51 1xynA1 VAL 65 H -0.05 0.45 0.26 -0.55 8.24 8.34 1xynA1 VAL 65 HA 0.06 0.16 0.79 -0.75 4.13 4.39 1xynA1 VAL 65 HB 0.03 -0.06 0.17 -0.04 2.12 2.21 1xynA1 VAL 65 HG13 0.17 0.01 -0.11 -0.04 0.97 1.00 1xynA1 VAL 65 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 1xynA1 TYR 66 H 0.09 0.78 0.35 -0.55 8.29 8.96 1xynA1 TYR 66 HA -0.41 0.30 0.87 -0.75 4.56 4.57 1xynA1 TYR 66 HB2 -0.37 -0.00 -0.19 -0.04 3.06 2.46 1xynA1 TYR 66 HB3 -0.17 -0.07 -0.10 -0.04 2.98 2.60 1xynA1 TYR 66 HD2 -0.84 -0.03 -0.20 -0.04 7.15 6.05 1xynA1 TYR 66 HE2 -0.14 -0.03 -0.18 -0.04 6.85 6.45 1xynA1 GLY 67 H -1.54 0.54 0.29 -0.55 8.43 7.17 1xynA1 GLY 67 HA2 -0.77 0.06 0.51 -0.51 4.01 3.29 1xynA1 GLY 67 HA3 -0.95 0.08 0.41 -0.51 4.01 3.04 1xynA1 TRP 68 H -0.46 0.51 0.25 -0.55 7.97 7.72 1xynA1 TRP 68 HA -0.50 0.41 1.09 -0.75 4.62 4.86 1xynA1 TRP 68 HB2 -0.73 -0.08 0.04 -0.04 3.23 2.42 1xynA1 TRP 68 HB3 -0.41 -0.01 0.08 -0.04 3.23 2.85 1xynA1 TRP 68 HD1 -1.44 -0.04 -0.30 -0.04 7.22 5.40 1xynA1 TRP 68 HE1 -0.05 0.00 -0.15 -0.04 10.20 9.96 1xynA1 TRP 68 HE3 -0.43 0.05 -0.04 -0.04 7.59 7.14 1xynA1 TRP 68 HZ2 -0.11 0.06 -0.07 -0.04 7.44 7.29 1xynA1 TRP 68 HZ3 -1.17 0.02 -0.13 -0.04 7.13 5.81 1xynA1 TRP 68 HH2 -0.87 0.18 -0.03 -0.04 7.19 6.43 1xynA1 SER 69 H 0.06 0.30 0.37 -0.55 8.46 8.64 1xynA1 SER 69 HA -0.01 0.25 0.76 -0.75 4.49 4.74 1xynA1 SER 69 HB2 0.01 0.04 -0.24 -0.04 3.95 3.73 1xynA1 SER 69 HB3 -0.05 -0.04 0.02 -0.04 3.93 3.81 1xynA1 THR 70 H -0.02 0.65 0.22 -0.55 8.28 8.58 1xynA1 THR 70 HA -0.00 0.08 0.82 -0.75 4.39 4.54 1xynA1 THR 70 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1xynA1 THR 70 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1xynA1 ASN 71 H 0.01 0.06 -0.14 -0.55 8.53 7.90 1xynA1 ASN 71 HA 0.02 -0.03 0.32 -0.75 4.76 4.32 1xynA1 ASN 71 HB2 0.00 -0.04 -0.08 -0.04 2.88 2.72 1xynA1 ASN 71 HB3 0.00 0.08 0.09 -0.04 2.79 2.93 1xynA1 ASN 71 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.01 1xynA1 ASN 71 HD22 0.01 0.01 0.06 -0.04 7.74 7.79 1xynA1 PRO 72 HA 0.04 -0.04 0.30 -0.51 4.44 4.23 1xynA1 PRO 72 HB2 0.06 0.08 -0.12 -0.04 2.28 2.26 1xynA1 PRO 72 HB3 0.09 0.02 0.01 -0.04 2.02 2.10 1xynA1 PRO 72 HG2 0.01 -0.02 -0.23 -0.04 2.03 1.75 1xynA1 PRO 72 HG3 0.14 0.13 -0.14 -0.04 2.03 2.12 1xynA1 PRO 72 HD2 -0.10 0.12 -0.21 -0.04 3.68 3.46 1xynA1 PRO 72 HD3 0.09 0.10 0.09 -0.04 3.65 3.89 1xynA1 LEU 73 H 0.05 0.14 0.12 -0.55 8.37 8.14 1xynA1 LEU 73 HA 0.03 0.35 0.67 -0.75 4.35 4.65 1xynA1 LEU 73 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 1xynA1 LEU 73 HB3 0.11 0.02 0.21 -0.04 1.64 1.95 1xynA1 LEU 73 HG 0.01 0.02 -0.23 -0.04 1.64 1.39 1xynA1 LEU 73 HD13 0.07 0.03 0.06 -0.04 0.93 1.04 1xynA1 LEU 73 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1xynA1 VAL 74 H -0.04 0.43 0.31 -0.55 8.24 8.38 1xynA1 VAL 74 HA -0.22 0.26 0.96 -0.75 4.13 4.37 1xynA1 VAL 74 HB -0.19 -0.09 -0.07 -0.04 2.12 1.73 1xynA1 VAL 74 HG13 -0.85 -0.00 -0.41 -0.04 0.97 -0.34 1xynA1 VAL 74 HG23 -0.18 0.05 -0.42 -0.04 0.95 0.36 1xynA1 GLU 75 H -0.41 0.57 0.26 -0.55 8.60 8.48 1xynA1 GLU 75 HA -1.56 0.27 1.02 -0.75 4.29 3.26 1xynA1 GLU 75 HB2 -2.07 -0.05 0.00 -0.04 2.09 -0.08 1xynA1 GLU 75 HB3 -0.37 0.01 0.11 -0.04 1.99 1.70 1xynA1 GLU 75 HG2 -0.27 -0.02 -0.29 -0.04 2.34 1.72 1xynA1 GLU 75 HG3 -1.33 0.06 -0.00 -0.04 2.34 1.03 1xynA1 TYR 76 H -1.01 0.53 0.21 -0.55 8.29 7.47 1xynA1 TYR 76 HA -0.16 0.18 1.12 -0.75 4.56 4.96 1xynA1 TYR 76 HB2 -0.04 0.15 0.05 -0.04 3.06 3.18 1xynA1 TYR 76 HB3 -0.27 -0.06 -0.23 -0.04 2.98 2.38 1xynA1 TYR 76 HD2 0.10 0.03 -0.43 -0.04 7.15 6.81 1xynA1 TYR 76 HE2 0.04 0.06 -0.28 -0.04 6.85 6.63 1xynA1 TYR 77 H 0.35 0.62 0.36 -0.55 8.29 9.07 1xynA1 TYR 77 HA 0.12 0.32 0.92 -0.75 4.56 5.16 1xynA1 TYR 77 HB2 0.04 -0.08 -0.03 -0.04 3.06 2.95 1xynA1 TYR 77 HB3 0.02 -0.03 -0.11 -0.04 2.98 2.81 1xynA1 TYR 77 HD2 -0.07 -0.04 -0.36 -0.04 7.15 6.64 1xynA1 TYR 77 HE2 -0.09 -0.00 -0.23 -0.04 6.85 6.50 1xynA1 ILE 78 H 0.18 0.53 0.02 -0.55 8.25 8.42 1xynA1 ILE 78 HA 0.15 0.18 0.86 -0.75 4.18 4.62 1xynA1 ILE 78 HB -0.05 -0.08 0.20 -0.04 1.89 1.91 1xynA1 ILE 78 HG12 -0.35 0.03 -0.06 -0.04 1.49 1.06 1xynA1 ILE 78 HG13 0.32 -0.01 -0.56 -0.04 1.21 0.92 1xynA1 ILE 78 HG23 -0.49 -0.01 -0.08 -0.04 0.93 0.31 1xynA1 ILE 78 HD13 -0.45 -0.01 -0.12 -0.04 0.88 0.26 1xynA1 MET 79 H 0.16 0.34 0.06 -0.55 8.47 8.48 1xynA1 MET 79 HA -0.02 0.09 0.77 -0.75 4.52 4.61 1xynA1 MET 79 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 1xynA1 MET 79 HB3 -0.05 0.05 -0.09 -0.04 2.03 1.90 1xynA1 MET 79 HG2 -0.11 0.05 -0.10 -0.04 2.63 2.42 1xynA1 MET 79 HG3 0.00 -0.09 -0.13 -0.04 2.56 2.30 1xynA1 MET 79 HE3 -0.58 -0.01 -0.18 -0.04 2.10 1.30 1xynA1 GLU 80 H -0.11 0.63 0.54 -0.55 8.60 9.12 1xynA1 GLU 80 HA 0.05 0.08 0.72 -0.75 4.29 4.39 1xynA1 GLU 80 HB2 -0.24 0.07 0.05 -0.04 2.09 1.93 1xynA1 GLU 80 HB3 0.09 -0.02 0.04 -0.04 1.99 2.07 1xynA1 GLU 80 HG2 -0.21 0.06 -0.01 -0.04 2.34 2.13 1xynA1 GLU 80 HG3 -0.78 -0.04 -0.13 -0.04 2.34 1.35 1xynA1 ASP 81 H -0.09 0.31 0.25 -0.55 8.40 8.32 1xynA1 ASP 81 HA -0.01 0.10 0.67 -0.75 4.63 4.63 1xynA1 ASP 81 HB2 0.04 0.35 -0.25 -0.04 2.71 2.81 1xynA1 ASP 81 HB3 -0.13 -0.12 0.00 -0.04 2.70 2.41 1xynA1 ASN 82 H -0.11 0.34 0.18 -0.55 8.53 8.39 1xynA1 ASN 82 HA 0.10 0.30 0.72 -0.75 4.76 5.13 1xynA1 ASN 82 HB2 -0.08 -0.01 0.04 -0.04 2.88 2.80 1xynA1 ASN 82 HB3 -0.12 0.04 -0.15 -0.04 2.79 2.52 1xynA1 ASN 82 HD21 0.00 0.10 -0.10 -0.04 7.03 6.99 1xynA1 ASN 82 HD22 -0.04 -0.13 -0.26 -0.04 7.74 7.26 1xynA1 HIS 83 H 0.17 0.61 0.29 -0.55 8.41 8.94 1xynA1 HIS 83 HA 0.04 0.12 0.84 -0.75 4.63 4.87 1xynA1 HIS 83 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1xynA1 HIS 83 HB3 0.01 0.04 0.02 -0.04 3.20 3.23 1xynA1 HIS 83 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 1xynA1 HIS 83 HE1 0.28 0.02 -0.15 -0.04 7.75 7.86 1xynA1 ASN 84 H 0.06 0.16 0.10 -0.55 8.53 8.30 1xynA1 ASN 84 HA 0.02 0.02 0.26 -0.75 4.76 4.30 1xynA1 ASN 84 HB2 -0.04 0.22 -0.21 -0.04 2.88 2.81 1xynA1 ASN 84 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.75 1xynA1 ASN 84 HD21 0.05 -0.03 -0.08 -0.04 7.03 6.92 1xynA1 ASN 84 HD22 0.04 0.48 -0.21 -0.04 7.74 8.01 1xynA1 TYR 85 H 0.08 0.07 -0.32 -0.55 8.29 7.57 1xynA1 TYR 85 HA -0.13 0.24 0.71 -0.75 4.56 4.62 1xynA1 TYR 85 HB2 -0.13 0.03 -0.18 -0.04 3.06 2.74 1xynA1 TYR 85 HB3 -0.10 -0.04 -0.06 -0.04 2.98 2.74 1xynA1 TYR 85 HD2 -0.13 0.02 -0.16 -0.04 7.15 6.84 1xynA1 TYR 85 HE2 -0.23 0.00 -0.18 -0.04 6.85 6.40 1xynA1 PRO 86 HA -0.22 0.04 0.29 -0.51 4.44 4.05 1xynA1 PRO 86 HB2 -0.12 -0.01 0.13 -0.04 2.28 2.23 1xynA1 PRO 86 HB3 -0.07 0.03 0.01 -0.04 2.02 1.95 1xynA1 PRO 86 HG2 0.23 0.02 0.03 -0.04 2.03 2.27 1xynA1 PRO 86 HG3 0.05 0.04 -0.03 -0.04 2.03 2.05 1xynA1 PRO 86 HD2 0.16 0.05 0.08 -0.04 3.68 3.94 1xynA1 PRO 86 HD3 0.04 0.45 0.28 -0.04 3.65 4.38 1xynA1 ALA 87 H -0.44 0.27 0.24 -0.55 8.40 7.93 1xynA1 ALA 87 HA -1.03 -0.03 0.23 -0.75 4.34 2.77 1xynA1 ALA 87 HB3 -0.65 0.01 0.05 -0.04 1.41 0.77 1xynA1 GLN 88 H -0.56 0.11 0.19 -0.55 8.47 7.66 1xynA1 GLN 88 HA -0.15 0.16 0.89 -0.75 4.36 4.51 1xynA1 GLN 88 HB2 -0.16 -0.04 0.07 -0.04 2.15 1.97 1xynA1 GLN 88 HB3 -0.09 -0.05 0.00 -0.04 2.02 1.85 1xynA1 GLN 88 HG2 -0.22 0.46 -0.05 -0.04 2.40 2.55 1xynA1 GLN 88 HG3 -0.10 -0.06 -0.02 -0.04 2.39 2.17 1xynA1 GLN 88 HE21 -0.07 -0.04 -0.12 -0.04 6.97 6.70 1xynA1 GLN 88 HE22 -0.16 0.00 -0.47 -0.04 7.69 7.02 1xynA1 GLY 89 H 0.05 0.14 0.18 -0.55 8.43 8.25 1xynA1 GLY 89 HA2 0.09 -0.04 0.40 -0.51 4.01 3.95 1xynA1 GLY 89 HA3 0.18 0.23 0.90 -0.51 4.01 4.81 1xynA1 THR 90 H 0.24 0.66 0.37 -0.55 8.28 9.00 1xynA1 THR 90 HA 0.10 0.13 0.98 -0.75 4.39 4.84 1xynA1 THR 90 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 1xynA1 THR 90 HG23 -0.02 0.07 -0.06 -0.04 1.22 1.17 1xynA1 VAL 91 H -0.29 0.12 0.16 -0.55 8.24 7.68 1xynA1 VAL 91 HA -0.82 0.21 0.72 -0.75 4.13 3.48 1xynA1 VAL 91 HB -0.41 -0.02 0.09 -0.04 2.12 1.75 1xynA1 VAL 91 HG13 -0.54 -0.01 0.03 -0.04 0.97 0.41 1xynA1 VAL 91 HG23 -1.49 -0.00 -0.00 -0.04 0.95 -0.59 1xynA1 LYS 92 H -0.22 0.66 0.35 -0.55 8.42 8.65 1xynA1 LYS 92 HA -0.08 0.18 0.93 -0.75 4.32 4.59 1xynA1 LYS 92 HB2 -0.03 -0.05 -0.09 -0.04 1.87 1.65 1xynA1 LYS 92 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.72 1xynA1 LYS 92 HG2 -0.04 0.04 -0.34 -0.04 1.46 1.08 1xynA1 LYS 92 HG3 -0.04 -0.02 -0.18 -0.04 1.46 1.19 1xynA1 LYS 92 HD2 -0.04 0.10 0.00 -0.04 1.69 1.71 1xynA1 LYS 92 HD3 -0.04 0.04 0.02 -0.04 1.68 1.66 1xynA1 LYS 92 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1xynA1 LYS 92 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1xynA1 GLY 93 H -0.11 0.23 0.29 -0.55 8.43 8.30 1xynA1 GLY 93 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 1xynA1 GLY 93 HA3 -0.02 0.14 0.59 -0.51 4.01 4.20 1xynA1 THR 94 H 0.01 0.27 0.23 -0.55 8.28 8.24 1xynA1 THR 94 HA 0.08 0.30 0.95 -0.75 4.39 4.97 1xynA1 THR 94 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 1xynA1 THR 94 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1xynA1 VAL 95 H 0.11 0.38 0.28 -0.55 8.24 8.45 1xynA1 VAL 95 HA -0.03 0.10 0.59 -0.75 4.13 4.04 1xynA1 VAL 95 HB -0.08 0.11 -0.08 -0.04 2.12 2.04 1xynA1 VAL 95 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 1xynA1 VAL 95 HG23 -0.29 0.02 -0.19 -0.04 0.95 0.45 1xynA1 THR 96 H -0.02 0.21 0.14 -0.55 8.28 8.05 1xynA1 THR 96 HA 0.11 0.21 0.98 -0.75 4.39 4.93 1xynA1 THR 96 HB -0.00 -0.01 0.14 -0.04 4.32 4.41 1xynA1 THR 96 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.00 1xynA1 SER 97 H 0.20 0.86 0.29 -0.55 8.46 9.26 1xynA1 SER 97 HA -0.03 0.04 0.63 -0.75 4.49 4.36 1xynA1 SER 97 HB2 -0.35 0.04 -0.36 -0.04 3.95 3.24 1xynA1 SER 97 HB3 -0.28 0.05 -0.09 -0.04 3.93 3.57 1xynA1 ASP 98 H 0.02 0.12 0.15 -0.55 8.40 8.14 1xynA1 ASP 98 HA 0.05 0.01 0.39 -0.75 4.63 4.33 1xynA1 ASP 98 HB2 0.19 0.13 -0.03 -0.04 2.71 2.97 1xynA1 ASP 98 HB3 0.11 0.10 0.27 -0.04 2.70 3.13 1xynA1 GLY 99 H 0.05 0.02 -0.11 -0.55 8.43 7.85 1xynA1 GLY 99 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1xynA1 GLY 99 HA3 0.05 0.19 0.72 -0.51 4.01 4.46 1xynA1 ALA 100 H 0.12 0.38 -0.18 -0.55 8.40 8.17 1xynA1 ALA 100 HA 0.02 0.07 0.52 -0.75 4.34 4.20 1xynA1 ALA 100 HB3 -0.06 0.04 -0.00 -0.04 1.41 1.35 1xynA1 THR 101 H -0.01 0.16 0.21 -0.55 8.28 8.09 1xynA1 THR 101 HA 0.15 0.19 0.99 -0.75 4.39 4.96 1xynA1 THR 101 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1xynA1 THR 101 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1xynA1 TYR 102 H 0.29 0.51 0.36 -0.55 8.29 8.90 1xynA1 TYR 102 HA 0.13 0.29 0.88 -0.75 4.56 5.10 1xynA1 TYR 102 HB2 0.17 -0.03 -0.00 -0.04 3.06 3.16 1xynA1 TYR 102 HB3 0.24 -0.04 -0.31 -0.04 2.98 2.83 1xynA1 TYR 102 HD2 0.13 0.02 -0.41 -0.04 7.15 6.84 1xynA1 TYR 102 HE2 0.07 0.23 -0.14 -0.04 6.85 6.96 1xynA1 THR 103 H 0.25 0.54 0.22 -0.55 8.28 8.74 1xynA1 THR 103 HA 0.08 0.23 0.98 -0.75 4.39 4.93 1xynA1 THR 103 HB -0.10 0.05 0.10 -0.04 4.32 4.32 1xynA1 THR 103 HG23 0.08 0.00 -0.02 -0.04 1.22 1.25 1xynA1 ILE 104 H 0.05 0.57 0.26 -0.55 8.25 8.58 1xynA1 ILE 104 HA 0.37 0.36 0.97 -0.75 4.18 5.12 1xynA1 ILE 104 HB 0.09 -0.16 -0.02 -0.04 1.89 1.77 1xynA1 ILE 104 HG12 0.49 0.01 -0.19 -0.04 1.49 1.76 1xynA1 ILE 104 HG13 0.23 -0.01 -0.29 -0.04 1.21 1.09 1xynA1 ILE 104 HG23 0.18 0.03 -0.14 -0.04 0.93 0.96 1xynA1 ILE 104 HD13 0.24 0.00 -0.31 -0.04 0.88 0.77 1xynA1 TRP 105 H 0.38 0.64 0.39 -0.55 7.97 8.84 1xynA1 TRP 105 HA 0.02 0.29 0.98 -0.75 4.62 5.16 1xynA1 TRP 105 HB2 0.04 -0.10 -0.06 -0.04 3.23 3.07 1xynA1 TRP 105 HB3 0.02 0.06 -0.11 -0.04 3.23 3.16 1xynA1 TRP 105 HD1 0.11 0.14 -0.30 -0.04 7.22 7.13 1xynA1 TRP 105 HE1 0.09 -0.02 -0.14 -0.04 10.20 10.09 1xynA1 TRP 105 HE3 0.00 -0.02 -0.73 -0.04 7.59 6.80 1xynA1 TRP 105 HZ2 0.03 -0.01 -0.10 -0.04 7.44 7.32 1xynA1 TRP 105 HZ3 -0.01 0.12 -0.33 -0.04 7.13 6.87 1xynA1 TRP 105 HH2 -0.00 0.00 -0.11 -0.04 7.19 7.04 1xynA1 GLU 106 H 0.21 0.59 0.37 -0.55 8.60 9.22 1xynA1 GLU 106 HA 0.12 0.39 1.05 -0.75 4.29 5.09 1xynA1 GLU 106 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 1xynA1 GLU 106 HB3 0.05 -0.02 0.11 -0.04 1.99 2.09 1xynA1 GLU 106 HG2 0.07 -0.07 -0.18 -0.04 2.34 2.12 1xynA1 GLU 106 HG3 0.16 0.05 0.13 -0.04 2.34 2.64 1xynA1 ASN 107 H 0.07 0.44 0.39 -0.55 8.53 8.88 1xynA1 ASN 107 HA 0.04 0.10 0.80 -0.75 4.76 4.95 1xynA1 ASN 107 HB2 0.04 0.16 -0.23 -0.04 2.88 2.80 1xynA1 ASN 107 HB3 -0.01 -0.03 -0.08 -0.04 2.79 2.62 1xynA1 ASN 107 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 1xynA1 ASN 107 HD22 -0.05 -0.02 -0.17 -0.04 7.74 7.45 1xynA1 THR 108 H -0.04 0.24 0.17 -0.55 8.28 8.10 1xynA1 THR 108 HA -0.12 0.26 1.00 -0.75 4.39 4.78 1xynA1 THR 108 HB -0.05 -0.03 0.03 -0.04 4.32 4.23 1xynA1 THR 108 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 1xynA1 ARG 109 H -0.43 0.77 0.27 -0.55 8.46 8.52 1xynA1 ARG 109 HA -0.22 0.13 0.84 -0.75 4.34 4.34 1xynA1 ARG 109 HB2 -1.35 0.03 0.11 -0.04 1.90 0.65 1xynA1 ARG 109 HB3 -0.48 0.02 -0.02 -0.04 1.80 1.29 1xynA1 ARG 109 HG2 -0.18 -0.06 -0.34 -0.04 1.67 1.06 1xynA1 ARG 109 HG3 -0.06 0.01 -0.13 -0.04 1.67 1.45 1xynA1 ARG 109 HD2 -0.07 0.01 -0.04 -0.04 3.22 3.07 1xynA1 ARG 109 HD3 -0.13 0.05 0.06 -0.04 3.22 3.16 1xynA1 VAL 110 H -0.13 0.21 0.04 -0.55 8.24 7.80 1xynA1 VAL 110 HA -0.11 0.03 0.85 -0.75 4.13 4.15 1xynA1 VAL 110 HB -0.06 0.02 0.08 -0.04 2.12 2.13 1xynA1 VAL 110 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1xynA1 VAL 110 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.76 1xynA1 ASN 111 H -0.02 0.06 -0.09 -0.55 8.53 7.94 1xynA1 ASN 111 HA 0.04 -0.02 0.08 -0.75 4.76 4.10 1xynA1 ASN 111 HB2 -0.01 0.13 -0.10 -0.04 2.88 2.86 1xynA1 ASN 111 HB3 0.01 -0.01 0.10 -0.04 2.79 2.85 1xynA1 ASN 111 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 1xynA1 ASN 111 HD22 -0.01 0.04 -0.13 -0.04 7.74 7.60 1xynA1 GLU 112 H 0.07 0.72 -0.04 -0.55 8.60 8.80 1xynA1 GLU 112 HA 0.07 0.20 0.85 -0.75 4.29 4.66 1xynA1 GLU 112 HB2 0.09 0.01 -0.10 -0.04 2.09 2.05 1xynA1 GLU 112 HB3 0.17 0.04 -0.01 -0.04 1.99 2.14 1xynA1 GLU 112 HG2 -0.11 -0.03 -0.67 -0.04 2.34 1.49 1xynA1 GLU 112 HG3 -0.12 -0.09 -0.11 -0.04 2.34 1.98 1xynA1 PRO 113 HA 0.07 -0.02 0.35 -0.51 4.44 4.34 1xynA1 PRO 113 HB2 0.05 0.04 -0.08 -0.04 2.28 2.25 1xynA1 PRO 113 HB3 0.08 0.01 0.04 -0.04 2.02 2.12 1xynA1 PRO 113 HG2 0.10 0.02 0.05 -0.04 2.03 2.16 1xynA1 PRO 113 HG3 0.12 0.04 0.03 -0.04 2.03 2.18 1xynA1 PRO 113 HD2 0.11 0.09 0.20 -0.04 3.68 4.04 1xynA1 PRO 113 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 1xynA1 SER 114 H -0.07 0.30 0.05 -0.55 8.46 8.20 1xynA1 SER 114 HA -0.59 0.16 0.60 -0.75 4.49 3.91 1xynA1 SER 114 HB2 -0.79 -0.11 0.09 -0.04 3.95 3.10 1xynA1 SER 114 HB3 -0.14 0.14 -0.25 -0.04 3.93 3.64 1xynA1 ILE 115 H -1.49 0.20 0.10 -0.55 8.25 6.51 1xynA1 ILE 115 HA -0.40 0.12 0.41 -0.75 4.18 3.56 1xynA1 ILE 115 HB -0.33 0.04 0.10 -0.04 1.89 1.66 1xynA1 ILE 115 HG12 -1.03 -0.04 0.06 -0.04 1.49 0.44 1xynA1 ILE 115 HG13 -0.36 0.05 -0.21 -0.04 1.21 0.64 1xynA1 ILE 115 HG23 -1.00 0.00 0.00 -0.04 0.93 -0.11 1xynA1 ILE 115 HD13 -0.23 0.02 -0.07 -0.04 0.88 0.55 1xynA1 GLN 116 H -0.32 0.04 -0.52 -0.55 8.47 7.13 1xynA1 GLN 116 HA -0.11 0.20 0.75 -0.75 4.36 4.44 1xynA1 GLN 116 HB2 -0.08 0.03 -0.06 -0.04 2.15 2.00 1xynA1 GLN 116 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 1xynA1 GLN 116 HG2 -0.11 0.08 -0.18 -0.04 2.40 2.14 1xynA1 GLN 116 HG3 -0.15 -0.08 -0.10 -0.04 2.39 2.02 1xynA1 GLN 116 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.92 1xynA1 GLN 116 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1xynA1 GLY 117 H -0.14 0.37 -0.29 -0.55 8.43 7.83 1xynA1 GLY 117 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 1xynA1 GLY 117 HA3 -0.03 0.20 0.74 -0.51 4.01 4.41 1xynA1 THR 118 H 0.01 0.12 0.08 -0.55 8.28 7.95 1xynA1 THR 118 HA 0.08 0.14 0.38 -0.75 4.39 4.24 1xynA1 THR 118 HB 0.05 0.06 -0.26 -0.04 4.32 4.14 1xynA1 THR 118 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1xynA1 ALA 119 H 0.22 0.87 0.26 -0.55 8.40 9.21 1xynA1 ALA 119 HA 0.10 0.10 0.56 -0.75 4.34 4.35 1xynA1 ALA 119 HB3 0.17 0.01 -0.14 -0.04 1.41 1.41 1xynA1 THR 120 H 0.13 0.23 0.21 -0.55 8.28 8.30 1xynA1 THR 120 HA -0.13 0.46 1.13 -0.75 4.39 5.09 1xynA1 THR 120 HB 0.03 0.01 0.19 -0.04 4.32 4.51 1xynA1 THR 120 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1xynA1 PHE 121 H -0.58 0.54 0.34 -0.55 8.34 8.08 1xynA1 PHE 121 HA 0.01 0.10 0.71 -0.75 4.62 4.68 1xynA1 PHE 121 HB2 -0.02 0.23 0.06 -0.04 3.15 3.38 1xynA1 PHE 121 HB3 0.07 -0.01 -0.19 -0.04 3.06 2.89 1xynA1 PHE 121 HD2 -0.03 0.06 -0.48 -0.04 7.28 6.79 1xynA1 PHE 121 HE2 0.01 0.09 -0.22 -0.04 7.38 7.22 1xynA1 PHE 121 HZ 0.22 0.06 -0.16 -0.04 7.32 7.40 1xynA1 ASN 122 H 0.09 0.26 0.26 -0.55 8.53 8.59 1xynA1 ASN 122 HA -0.05 0.22 1.03 -0.75 4.76 5.20 1xynA1 ASN 122 HB2 -0.02 0.00 0.07 -0.04 2.88 2.90 1xynA1 ASN 122 HB3 0.09 0.06 0.14 -0.04 2.79 3.04 1xynA1 ASN 122 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 1xynA1 ASN 122 HD22 0.08 0.04 0.04 -0.04 7.74 7.85 1xynA1 GLN 123 H -0.02 0.55 0.38 -0.55 8.47 8.83 1xynA1 GLN 123 HA -0.20 0.41 1.03 -0.75 4.36 4.84 1xynA1 GLN 123 HB2 -0.02 -0.14 0.01 -0.04 2.15 1.96 1xynA1 GLN 123 HB3 -0.01 0.03 -0.11 -0.04 2.02 1.90 1xynA1 GLN 123 HG2 0.06 0.06 -0.17 -0.04 2.40 2.31 1xynA1 GLN 123 HG3 -0.04 -0.06 -0.39 -0.04 2.39 1.87 1xynA1 GLN 123 HE21 0.01 -0.02 -0.17 -0.04 6.97 6.75 1xynA1 GLN 123 HE22 0.24 0.02 -0.18 -0.04 7.69 7.73 1xynA1 TYR 124 H -0.28 0.42 0.16 -0.55 8.29 8.04 1xynA1 TYR 124 HA -0.39 0.28 0.99 -0.75 4.56 4.69 1xynA1 TYR 124 HB2 -1.19 -0.07 0.06 -0.04 3.06 1.82 1xynA1 TYR 124 HB3 -1.84 0.03 -0.03 -0.04 2.98 1.11 1xynA1 TYR 124 HD2 -0.22 0.09 -0.36 -0.04 7.15 6.62 1xynA1 TYR 124 HE2 -0.04 0.03 -0.47 -0.04 6.85 6.32 1xynA1 ILE 125 H 0.02 0.64 0.22 -0.55 8.25 8.58 1xynA1 ILE 125 HA 0.20 0.27 1.17 -0.75 4.18 5.06 1xynA1 ILE 125 HB 0.15 -0.01 -0.03 -0.04 1.89 1.96 1xynA1 ILE 125 HG12 -0.06 -0.00 -0.26 -0.04 1.49 1.13 1xynA1 ILE 125 HG13 0.01 -0.06 -0.49 -0.04 1.21 0.62 1xynA1 ILE 125 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 1xynA1 ILE 125 HD13 -0.16 0.01 -0.20 -0.04 0.88 0.49 1xynA1 SER 126 H 0.41 0.52 0.19 -0.55 8.46 9.03 1xynA1 SER 126 HA 0.52 0.22 0.76 -0.75 4.49 5.24 1xynA1 SER 126 HB2 0.26 -0.03 0.23 -0.04 3.95 4.37 1xynA1 SER 126 HB3 0.36 -0.02 -0.09 -0.04 3.93 4.14 1xynA1 VAL 127 H 0.45 0.65 0.10 -0.55 8.24 8.90 1xynA1 VAL 127 HA 0.20 0.13 0.98 -0.75 4.13 4.69 1xynA1 VAL 127 HB 0.35 -0.01 0.11 -0.04 2.12 2.52 1xynA1 VAL 127 HG13 0.09 0.03 -0.21 -0.04 0.97 0.84 1xynA1 VAL 127 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.81 1xynA1 ARG 128 H 0.04 0.67 0.16 -0.55 8.46 8.77 1xynA1 ARG 128 HA -0.92 0.02 0.40 -0.75 4.34 3.08 1xynA1 ARG 128 HB2 -0.37 0.05 0.09 -0.04 1.90 1.63 1xynA1 ARG 128 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.61 1xynA1 ARG 128 HG2 -0.22 -0.30 -0.37 -0.04 1.67 0.74 1xynA1 ARG 128 HG3 -0.67 -0.04 -0.08 -0.04 1.67 0.84 1xynA1 ARG 128 HD2 0.03 -0.08 -0.01 -0.04 3.22 3.12 1xynA1 ARG 128 HD3 -0.01 0.08 -0.01 -0.04 3.22 3.24 1xynA1 ASN 129 H -0.23 0.67 0.39 -0.55 8.53 8.81 1xynA1 ASN 129 HA -0.01 0.08 0.48 -0.75 4.76 4.56 1xynA1 ASN 129 HB2 -0.04 -0.07 0.17 -0.04 2.88 2.90 1xynA1 ASN 129 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.82 1xynA1 ASN 129 HD21 0.04 -0.04 -0.22 -0.04 7.03 6.77 1xynA1 ASN 129 HD22 0.02 -0.08 -0.07 -0.04 7.74 7.57 1xynA1 SER 130 H -0.12 0.06 -0.25 -0.55 8.46 7.61 1xynA1 SER 130 HA -0.02 0.20 0.89 -0.75 4.49 4.81 1xynA1 SER 130 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.02 1xynA1 SER 130 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 1xynA1 PRO 131 HA 0.01 0.36 0.52 -0.51 4.44 4.82 1xynA1 PRO 131 HB2 0.02 -0.04 0.08 -0.04 2.28 2.29 1xynA1 PRO 131 HB3 -0.00 -0.10 0.21 -0.04 2.02 2.08 1xynA1 PRO 131 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1xynA1 PRO 131 HG3 -0.03 0.09 0.02 -0.04 2.03 2.07 1xynA1 PRO 131 HD2 -0.00 0.04 0.16 -0.04 3.68 3.83 1xynA1 PRO 131 HD3 -0.02 0.31 -0.17 -0.04 3.65 3.73 1xynA1 ARG 132 H 0.09 0.76 0.40 -0.55 8.46 9.16 1xynA1 ARG 132 HA 0.10 0.09 0.71 -0.75 4.34 4.49 1xynA1 ARG 132 HB2 0.10 -0.14 0.22 -0.04 1.90 2.04 1xynA1 ARG 132 HB3 0.08 0.13 0.02 -0.04 1.80 1.99 1xynA1 ARG 132 HG2 0.15 0.09 0.06 -0.04 1.67 1.93 1xynA1 ARG 132 HG3 0.36 -0.11 -0.19 -0.04 1.67 1.70 1xynA1 ARG 132 HD2 0.10 0.30 0.11 -0.04 3.22 3.69 1xynA1 ARG 132 HD3 0.11 0.03 0.06 -0.04 3.22 3.38 1xynA1 THR 133 H 0.13 0.14 0.18 -0.55 8.28 8.18 1xynA1 THR 133 HA 0.30 0.20 0.77 -0.75 4.39 4.90 1xynA1 THR 133 HB 0.19 0.03 -0.04 -0.04 4.32 4.46 1xynA1 THR 133 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.26 1xynA1 SER 134 H 0.05 0.18 0.08 -0.55 8.46 8.22 1xynA1 SER 134 HA -0.48 0.19 0.78 -0.75 4.49 4.23 1xynA1 SER 134 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.93 1xynA1 SER 134 HB3 -0.15 0.04 0.17 -0.04 3.93 3.95 1xynA1 GLY 135 H -1.01 0.73 0.37 -0.55 8.43 7.97 1xynA1 GLY 135 HA2 -0.21 0.00 0.34 -0.51 4.01 3.63 1xynA1 GLY 135 HA3 -0.23 0.16 0.67 -0.51 4.01 4.10 1xynA1 THR 136 H 0.04 0.26 0.24 -0.55 8.28 8.27 1xynA1 THR 136 HA 0.13 0.34 0.91 -0.75 4.39 5.01 1xynA1 THR 136 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 1xynA1 THR 136 HG23 0.04 -0.01 -0.29 -0.04 1.22 0.92 1xynA1 VAL 137 H 0.15 0.62 0.16 -0.55 8.24 8.61 1xynA1 VAL 137 HA 0.11 0.17 0.88 -0.75 4.13 4.54 1xynA1 VAL 137 HB 0.07 0.01 0.20 -0.04 2.12 2.35 1xynA1 VAL 137 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.61 1xynA1 VAL 137 HG23 0.17 0.03 -0.21 -0.04 0.95 0.90 1xynA1 THR 138 H 0.00 0.22 -0.01 -0.55 8.28 7.94 1xynA1 THR 138 HA -0.07 0.10 0.62 -0.75 4.39 4.29 1xynA1 THR 138 HB -0.10 -0.03 0.24 -0.04 4.32 4.38 1xynA1 THR 138 HG23 -0.09 -0.02 0.06 -0.04 1.22 1.13 1xynA1 VAL 139 H -0.15 0.40 0.15 -0.55 8.24 8.10 1xynA1 VAL 139 HA -0.44 0.04 0.25 -0.75 4.13 3.23 1xynA1 VAL 139 HB -0.85 0.01 -0.02 -0.04 2.12 1.21 1xynA1 VAL 139 HG13 -0.13 0.04 0.02 -0.04 0.97 0.86 1xynA1 VAL 139 HG23 -0.09 0.05 -0.09 -0.04 0.95 0.78 1xynA1 GLN 140 H -0.22 0.17 -0.25 -0.55 8.47 7.62 1xynA1 GLN 140 HA -0.13 0.10 0.41 -0.75 4.36 3.98 1xynA1 GLN 140 HB2 -0.10 0.01 0.09 -0.04 2.15 2.11 1xynA1 GLN 140 HB3 -0.08 0.03 -0.07 -0.04 2.02 1.86 1xynA1 GLN 140 HG2 0.02 0.00 0.07 -0.04 2.40 2.45 1xynA1 GLN 140 HG3 -0.01 0.03 0.03 -0.04 2.39 2.39 1xynA1 GLN 140 HE21 0.05 0.05 -0.04 -0.04 6.97 6.99 1xynA1 GLN 140 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 1xynA1 ASN 141 H -0.27 0.26 -0.17 -0.55 8.53 7.81 1xynA1 ASN 141 HA -0.24 0.05 0.39 -0.75 4.76 4.21 1xynA1 ASN 141 HB2 -0.40 0.15 0.09 -0.04 2.88 2.69 1xynA1 ASN 141 HB3 -0.37 0.04 0.01 -0.04 2.79 2.43 1xynA1 ASN 141 HD21 -0.10 -0.01 0.09 -0.04 7.03 6.97 1xynA1 ASN 141 HD22 -0.16 -0.05 0.12 -0.04 7.74 7.61 1xynA1 HIS 142 H -0.58 0.26 -0.43 -0.55 8.41 7.11 1xynA1 HIS 142 HA -0.74 0.07 0.47 -0.75 4.63 3.68 1xynA1 HIS 142 HB2 -1.24 0.15 0.04 -0.04 3.26 2.17 1xynA1 HIS 142 HB3 -1.79 0.02 -0.09 -0.04 3.20 1.31 1xynA1 HIS 142 HD2 -0.51 0.06 -0.22 -0.04 6.97 6.26 1xynA1 HIS 142 HE1 -1.84 0.02 -0.18 -0.04 7.75 5.71 1xynA1 PHE 143 H -0.76 0.41 -0.05 -0.55 8.34 7.40 1xynA1 PHE 143 HA -0.25 0.07 0.34 -0.75 4.62 4.02 1xynA1 PHE 143 HB2 -0.18 0.02 0.10 -0.04 3.15 3.05 1xynA1 PHE 143 HB3 -0.10 0.00 -0.01 -0.04 3.06 2.91 1xynA1 PHE 143 HD2 -0.28 -0.05 -0.16 -0.04 7.28 6.75 1xynA1 PHE 143 HE2 -0.43 0.04 -0.18 -0.04 7.38 6.78 1xynA1 PHE 143 HZ -0.20 -0.00 -0.13 -0.04 7.32 6.95 1xynA1 ASN 144 H -0.14 0.62 -0.18 -0.55 8.53 8.28 1xynA1 ASN 144 HA 0.00 0.05 0.46 -0.75 4.76 4.51 1xynA1 ASN 144 HB2 -0.12 0.05 0.13 -0.04 2.88 2.90 1xynA1 ASN 144 HB3 -0.06 -0.02 -0.01 -0.04 2.79 2.66 1xynA1 ASN 144 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.85 1xynA1 ASN 144 HD22 -0.07 -0.01 -0.05 -0.04 7.74 7.57 1xynA1 ALA 145 H -0.20 0.45 -0.16 -0.55 8.40 7.94 1xynA1 ALA 145 HA -0.03 0.01 0.33 -0.75 4.34 3.90 1xynA1 ALA 145 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 1xynA1 TRP 146 H 0.00 0.54 -0.32 -0.55 7.97 7.64 1xynA1 TRP 146 HA -0.08 -0.01 0.34 -0.75 4.62 4.12 1xynA1 TRP 146 HB2 0.03 0.06 0.11 -0.04 3.23 3.40 1xynA1 TRP 146 HB3 -0.17 0.03 -0.03 -0.04 3.23 3.02 1xynA1 TRP 146 HD1 0.02 -0.06 -0.21 -0.04 7.22 6.93 1xynA1 TRP 146 HE1 0.16 -0.04 -0.27 -0.04 10.20 10.00 1xynA1 TRP 146 HE3 0.22 0.03 -0.17 -0.04 7.59 7.63 1xynA1 TRP 146 HZ2 0.11 0.04 -0.16 -0.04 7.44 7.39 1xynA1 TRP 146 HZ3 -0.30 -0.03 -0.20 -0.04 7.13 6.56 1xynA1 TRP 146 HH2 0.18 -0.05 -0.23 -0.04 7.19 7.05 1xynA1 ALA 147 H 0.16 0.51 -0.16 -0.55 8.40 8.36 1xynA1 ALA 147 HA 0.09 0.06 0.18 -0.75 4.34 3.92 1xynA1 ALA 147 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1xynA1 SER 148 H 0.04 0.56 -0.21 -0.55 8.46 8.30 1xynA1 SER 148 HA 0.01 0.01 0.35 -0.75 4.49 4.11 1xynA1 SER 148 HB2 0.00 -0.07 0.08 -0.04 3.95 3.93 1xynA1 SER 148 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1xynA1 LEU 149 H 0.04 0.37 -0.48 -0.55 8.37 7.75 1xynA1 LEU 149 HA -0.00 0.13 0.75 -0.75 4.35 4.47 1xynA1 LEU 149 HB2 0.02 0.06 0.05 -0.04 1.64 1.74 1xynA1 LEU 149 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.66 1xynA1 LEU 149 HG 0.03 0.08 -0.08 -0.04 1.64 1.64 1xynA1 LEU 149 HD13 0.06 -0.05 -0.20 -0.04 0.93 0.71 1xynA1 LEU 149 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 1xynA1 GLY 150 H 0.00 0.46 -0.38 -0.55 8.43 7.97 1xynA1 GLY 150 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 1xynA1 GLY 150 HA3 -0.02 0.09 0.60 -0.51 4.01 4.16 1xynA1 LEU 151 H -0.08 0.60 -0.18 -0.55 8.37 8.17 1xynA1 LEU 151 HA -0.44 0.06 0.58 -0.75 4.35 3.79 1xynA1 LEU 151 HB2 -0.34 -0.09 0.04 -0.04 1.64 1.20 1xynA1 LEU 151 HB3 -1.90 -0.05 -0.07 -0.04 1.64 -0.42 1xynA1 LEU 151 HG -0.18 0.07 -0.13 -0.04 1.64 1.36 1xynA1 LEU 151 HD13 -0.40 -0.03 -0.08 -0.04 0.93 0.37 1xynA1 LEU 151 HD23 -0.24 0.00 -0.21 -0.04 0.89 0.40 1xynA1 HIS 152 H 0.12 0.28 -0.01 -0.55 8.41 8.26 1xynA1 HIS 152 HA 0.06 0.04 0.51 -0.75 4.63 4.48 1xynA1 HIS 152 HB2 0.03 0.04 -0.03 -0.04 3.26 3.26 1xynA1 HIS 152 HB3 0.08 -0.04 0.06 -0.04 3.20 3.26 1xynA1 HIS 152 HD2 0.03 -0.04 -0.00 -0.04 6.97 6.91 1xynA1 HIS 152 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1xynA1 LEU 153 H -0.11 0.13 0.12 -0.55 8.37 7.97 1xynA1 LEU 153 HA 0.01 0.13 0.66 -0.75 4.35 4.40 1xynA1 LEU 153 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.48 1xynA1 LEU 153 HB3 -0.14 0.06 -0.08 -0.04 1.64 1.44 1xynA1 LEU 153 HG 0.30 0.06 -0.19 -0.04 1.64 1.76 1xynA1 LEU 153 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.45 1xynA1 LEU 153 HD23 0.13 0.01 -0.24 -0.04 0.89 0.74 1xynA1 GLY 154 H -0.10 0.04 -0.11 -0.55 8.43 7.71 1xynA1 GLY 154 HA2 -0.14 0.18 0.77 -0.51 4.01 4.31 1xynA1 GLY 154 HA3 -0.08 0.22 -0.02 -0.51 4.01 3.63 1xynA1 GLN 155 H -0.04 0.62 0.26 -0.55 8.47 8.76 1xynA1 GLN 155 HA -0.05 0.04 0.54 -0.75 4.36 4.14 1xynA1 GLN 155 HB2 -0.03 -0.10 0.07 -0.04 2.15 2.05 1xynA1 GLN 155 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1xynA1 GLN 155 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 1xynA1 GLN 155 HG3 -0.02 0.13 0.14 -0.04 2.39 2.60 1xynA1 GLN 155 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1xynA1 GLN 155 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 1xynA1 MET 156 H -0.05 0.11 0.19 -0.55 8.47 8.17 1xynA1 MET 156 HA -0.03 0.07 0.49 -0.75 4.52 4.30 1xynA1 MET 156 HB2 -0.03 -0.04 0.18 -0.04 2.15 2.22 1xynA1 MET 156 HB3 -0.00 0.03 0.05 -0.04 2.03 2.06 1xynA1 MET 156 HG2 -0.14 -0.00 0.03 -0.04 2.63 2.48 1xynA1 MET 156 HG3 -0.09 0.02 -0.08 -0.04 2.56 2.37 1xynA1 MET 156 HE3 -0.00 -0.07 -0.26 -0.04 2.10 1.73 1xynA1 ASN 157 H -0.01 0.43 0.23 -0.55 8.53 8.63 1xynA1 ASN 157 HA -0.02 0.19 0.84 -0.75 4.76 5.02 1xynA1 ASN 157 HB2 -0.04 -0.01 -0.14 -0.04 2.88 2.65 1xynA1 ASN 157 HB3 -0.11 -0.03 -0.01 -0.04 2.79 2.60 1xynA1 ASN 157 HD21 -0.04 0.00 0.02 -0.04 7.03 6.97 1xynA1 ASN 157 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.64 1xynA1 TYR 158 H -0.07 0.02 0.13 -0.55 8.29 7.82 1xynA1 TYR 158 HA -0.09 0.18 0.14 -0.75 4.56 4.04 1xynA1 TYR 158 HB2 -0.61 0.04 -0.01 -0.04 3.06 2.44 1xynA1 TYR 158 HB3 -0.60 0.04 0.11 -0.04 2.98 2.49 1xynA1 TYR 158 HD2 -0.18 0.02 -0.20 -0.04 7.15 6.75 1xynA1 TYR 158 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.62 1xynA1 GLN 159 H 0.26 0.52 0.14 -0.55 8.47 8.85 1xynA1 GLN 159 HA 0.08 0.24 0.89 -0.75 4.36 4.81 1xynA1 GLN 159 HB2 0.21 0.07 -0.12 -0.04 2.15 2.27 1xynA1 GLN 159 HB3 0.33 -0.10 0.12 -0.04 2.02 2.33 1xynA1 GLN 159 HG2 0.34 0.00 -0.19 -0.04 2.40 2.51 1xynA1 GLN 159 HG3 0.30 0.05 -0.07 -0.04 2.39 2.63 1xynA1 GLN 159 HE21 0.28 0.21 0.00 -0.04 6.97 7.42 1xynA1 GLN 159 HE22 0.48 0.03 -0.08 -0.04 7.69 8.08 1xynA1 VAL 160 H 0.20 0.76 0.27 -0.55 8.24 8.91 1xynA1 VAL 160 HA 0.19 0.16 0.89 -0.75 4.13 4.62 1xynA1 VAL 160 HB 0.05 0.06 -0.36 -0.04 2.12 1.83 1xynA1 VAL 160 HG13 0.24 -0.04 -0.52 -0.04 0.97 0.60 1xynA1 VAL 160 HG23 0.27 -0.00 -0.35 -0.04 0.95 0.83 1xynA1 VAL 161 H 0.08 0.55 0.22 -0.55 8.24 8.54 1xynA1 VAL 161 HA 0.08 0.13 0.80 -0.75 4.13 4.39 1xynA1 VAL 161 HB 0.24 -0.02 0.25 -0.04 2.12 2.55 1xynA1 VAL 161 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.96 1xynA1 VAL 161 HG23 0.24 0.01 -0.03 -0.04 0.95 1.13 1xynA1 ALA 162 H -0.01 0.70 0.21 -0.55 8.40 8.75 1xynA1 ALA 162 HA -0.23 0.26 1.07 -0.75 4.34 4.69 1xynA1 ALA 162 HB3 -0.17 -0.03 -0.25 -0.04 1.41 0.92 1xynA1 VAL 163 H -0.15 0.66 0.36 -0.55 8.24 8.55 1xynA1 VAL 163 HA -0.07 0.38 1.01 -0.75 4.13 4.70 1xynA1 VAL 163 HB 0.20 -0.03 0.08 -0.04 2.12 2.33 1xynA1 VAL 163 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.79 1xynA1 VAL 163 HG23 0.42 -0.01 -0.13 -0.04 0.95 1.18 1xynA1 GLU 164 H -0.22 0.45 0.30 -0.55 8.60 8.59 1xynA1 GLU 164 HA -0.79 0.41 0.99 -0.75 4.29 4.15 1xynA1 GLU 164 HB2 -0.26 -0.03 -0.09 -0.04 2.09 1.66 1xynA1 GLU 164 HB3 -0.16 -0.06 0.00 -0.04 1.99 1.73 1xynA1 GLU 164 HG2 0.10 -0.03 -0.24 -0.04 2.34 2.12 1xynA1 GLU 164 HG3 -0.15 0.13 0.07 -0.04 2.34 2.35 1xynA1 GLY 165 H -1.21 0.30 0.29 -0.55 8.43 7.25 1xynA1 GLY 165 HA2 -0.49 0.17 0.44 -0.51 4.01 3.63 1xynA1 GLY 165 HA3 -0.57 0.06 0.36 -0.51 4.01 3.35 1xynA1 TRP 166 H -0.18 0.63 0.26 -0.55 7.97 8.13 1xynA1 TRP 166 HA 0.17 0.08 0.04 -0.75 4.62 4.16 1xynA1 TRP 166 HB2 0.07 0.15 -0.16 -0.04 3.23 3.26 1xynA1 TRP 166 HB3 0.03 0.10 -0.26 -0.04 3.23 3.06 1xynA1 TRP 166 HD1 0.05 0.02 -0.22 -0.04 7.22 7.03 1xynA1 TRP 166 HE1 0.03 0.02 -0.04 -0.04 10.20 10.16 1xynA1 TRP 166 HE3 -0.11 0.04 -0.41 -0.04 7.59 7.07 1xynA1 TRP 166 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 1xynA1 TRP 166 HZ3 -0.06 -0.01 -0.20 -0.04 7.13 6.82 1xynA1 TRP 166 HH2 0.09 0.01 -0.12 -0.04 7.19 7.12 1xynA1 GLY 167 H 0.36 0.09 0.21 -0.55 8.43 8.54 1xynA1 GLY 167 HA2 0.22 -0.03 0.43 -0.51 4.01 4.12 1xynA1 GLY 167 HA3 0.22 0.02 0.47 -0.51 4.01 4.21 1xynA1 GLY 168 H 0.27 0.39 -0.12 -0.55 8.43 8.42 1xynA1 GLY 168 HA2 0.09 -0.01 0.22 -0.51 4.01 3.80 1xynA1 GLY 168 HA3 0.10 0.14 0.07 -0.51 4.01 3.82 1xynA1 SER 169 H -0.04 0.12 0.14 -0.55 8.46 8.14 1xynA1 SER 169 HA -0.39 0.23 0.82 -0.75 4.49 4.39 1xynA1 SER 169 HB2 -0.32 0.12 0.30 -0.04 3.95 4.00 1xynA1 SER 169 HB3 -0.13 -0.07 0.08 -0.04 3.93 3.77 1xynA1 GLY 170 H -1.22 0.56 0.41 -0.55 8.43 7.64 1xynA1 GLY 170 HA2 -0.68 -0.09 0.35 -0.51 4.01 3.07 1xynA1 GLY 170 HA3 -1.31 0.23 0.64 -0.51 4.01 3.06 1xynA1 SER 171 H -0.59 0.56 0.39 -0.55 8.46 8.27 1xynA1 SER 171 HA -0.14 0.25 0.79 -0.75 4.49 4.63 1xynA1 SER 171 HB2 -0.05 0.06 0.19 -0.04 3.95 4.11 1xynA1 SER 171 HB3 -0.23 0.01 -0.02 -0.04 3.93 3.65 1xynA1 ALA 172 H 0.24 0.65 0.38 -0.55 8.40 9.12 1xynA1 ALA 172 HA 0.20 0.04 0.49 -0.75 4.34 4.32 1xynA1 ALA 172 HB3 0.55 0.03 -0.04 -0.04 1.41 1.91 1xynA1 SER 173 H 0.07 0.33 0.18 -0.55 8.46 8.49 1xynA1 SER 173 HA -0.09 0.25 1.06 -0.75 4.49 4.96 1xynA1 SER 173 HB2 0.01 -0.11 0.26 -0.04 3.95 4.06 1xynA1 SER 173 HB3 -0.02 0.06 0.12 -0.04 3.93 4.04 1xynA1 GLN 174 H -0.50 0.58 0.32 -0.55 8.47 8.33 1xynA1 GLN 174 HA -0.06 0.43 1.29 -0.75 4.36 5.26 1xynA1 GLN 174 HB2 -0.88 -0.05 0.03 -0.04 2.15 1.21 1xynA1 GLN 174 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1xynA1 GLN 174 HG2 -0.04 -0.06 -0.35 -0.04 2.40 1.91 1xynA1 GLN 174 HG3 0.04 -0.03 -0.15 -0.04 2.39 2.21 1xynA1 GLN 174 HE21 0.18 0.17 -0.39 -0.04 6.97 6.89 1xynA1 GLN 174 HE22 0.17 0.34 -0.29 -0.04 7.69 7.87 1xynA1 SER 175 H 0.03 0.60 0.48 -0.55 8.46 9.02 1xynA1 SER 175 HA 0.04 0.23 0.98 -0.75 4.49 4.99 1xynA1 SER 175 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 1xynA1 SER 175 HB3 0.04 0.06 0.08 -0.04 3.93 4.07 1xynA1 VAL 176 H 0.11 0.52 0.26 -0.55 8.24 8.58 1xynA1 VAL 176 HA 0.23 0.36 1.12 -0.75 4.13 5.09 1xynA1 VAL 176 HB 0.10 -0.06 0.00 -0.04 2.12 2.12 1xynA1 VAL 176 HG13 0.11 0.04 -0.06 -0.04 0.97 1.01 1xynA1 VAL 176 HG23 0.30 -0.01 -0.12 -0.04 0.95 1.08 1xynA1 SER 177 H 0.34 0.55 0.37 -0.55 8.46 9.17 1xynA1 SER 177 HA 0.50 0.02 0.40 -0.75 4.49 4.66 1xynA1 SER 177 HB2 0.20 0.02 0.16 -0.04 3.95 4.30 1xynA1 SER 177 HB3 0.17 0.18 -0.05 -0.04 3.93 4.18 1xynA1 ASN 178 H 0.27 0.39 0.07 -0.55 8.53 8.71 1xynA1 ASN 178 HA 0.03 0.22 0.40 -0.75 4.76 4.66 1xynA1 ASN 178 HB2 -0.25 0.02 -0.12 -0.04 2.88 2.49 1xynA1 ASN 178 HB3 -0.27 0.04 -0.22 -0.04 2.79 2.30 1xynA1 ASN 178 HD21 -1.21 -0.00 -0.03 -0.04 7.03 5.74 1xynA1 ASN 178 HD22 -0.79 -0.04 -0.06 -0.04 7.74 6.81