============================================================================= 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 5 0.840 63.512 18.680 23.415 -99.200 -91.000 TRP 6 1.040 59.226 21.151 29.701 -99.200 -91.000 TRP6 6 1.020 57.215 19.970 30.014 -99.200 -91.000 TRP 9 1.040 55.594 27.048 20.061 -99.200 -91.000 TRP6 9 1.020 53.553 26.790 18.862 -99.200 -91.000 TYR 26 0.840 53.610 15.681 29.446 -99.200 -91.000 TRP 30 1.040 44.219 22.639 26.734 -99.200 -91.000 TRP6 30 1.020 44.619 20.363 27.344 -99.200 -91.000 PHE 36 1.000 47.912 23.320 24.366 -99.200 -91.000 TRP 42 1.040 63.952 9.475 25.193 -99.200 -91.000 TRP6 42 1.020 61.712 8.752 25.012 -99.200 -91.000 PHE 48 1.000 66.716 2.075 16.459 -99.200 -91.000 TYR 53 0.840 50.806 6.697 25.905 -99.200 -91.000 TRP 58 1.040 43.062 12.278 26.065 -99.200 -91.000 TRP6 58 1.020 44.376 14.160 25.489 -99.200 -91.000 TYR 65 0.840 45.570 16.836 17.143 -99.200 -91.000 TYR 69 0.840 55.306 17.730 17.625 -99.200 -91.000 TRP 71 1.040 59.488 19.200 14.605 -99.200 -91.000 TRP6 71 1.020 58.623 20.318 12.708 -99.200 -91.000 TYR 79 0.840 58.290 11.763 14.131 -99.200 -91.000 TYR 80 0.840 51.358 15.823 14.819 -99.200 -91.000 TRP 85 1.040 40.002 11.857 18.448 -99.200 -91.000 TRP6 85 1.020 40.786 9.703 17.847 -99.200 -91.000 TYR 88 0.840 40.217 17.862 13.459 -99.200 -91.000 TYR 94 0.840 43.139 5.478 3.738 -99.200 -91.000 TYR 105 0.840 47.951 3.531 15.909 -99.200 -91.000 TYR 108 0.840 44.159 10.018 7.949 -99.200 -91.000 TYR 113 0.840 53.013 27.442 0.280 -99.200 -91.000 PHE 125 1.000 56.004 21.985 8.527 -99.200 -91.000 TYR 128 0.840 56.187 11.509 6.232 -99.200 -91.000 TRP 129 1.040 49.049 14.079 10.117 -99.200 -91.000 TRP6 129 1.020 48.517 15.203 12.133 -99.200 -91.000 PHE 146 1.000 58.405 6.919 14.989 -99.200 -91.000 HIS 149 0.900 52.551 3.727 14.337 -99.200 -91.000 TRP 153 1.040 53.920 6.554 8.971 -99.200 -91.000 TRP6 153 1.020 54.927 8.022 10.544 -99.200 -91.000 HIS 156 0.900 51.021 2.978 2.901 -99.200 -91.000 TRP 164 1.040 66.263 10.358 12.798 -99.200 -91.000 TRP6 164 1.020 64.009 9.715 13.096 -99.200 -91.000 TYR 166 0.840 61.354 18.916 19.274 -99.200 -91.000 TYR 174 0.840 42.974 25.932 16.236 -99.200 -91.000 TRP 185 1.040 58.158 3.379 31.027 -99.200 -91.000 TRP6 185 1.020 55.893 3.915 31.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcyB1 ALA 1 HA 0.23 -0.06 0.23 -0.75 4.34 3.98 2dcyB1 ALA 1 HB3 0.30 -0.00 0.03 -0.04 1.41 1.70 2dcyB1 SER 2 H 0.22 0.06 0.11 -0.55 8.46 8.30 2dcyB1 SER 2 HA 0.17 0.07 0.66 -0.75 4.49 4.64 2dcyB1 SER 2 HB2 0.09 0.00 0.07 -0.04 3.95 4.07 2dcyB1 SER 2 HB3 0.11 0.00 0.12 -0.04 3.93 4.11 2dcyB1 THR 3 H 0.03 0.11 0.19 -0.55 8.28 8.06 2dcyB1 THR 3 HA -0.62 0.12 0.75 -0.75 4.39 3.88 2dcyB1 THR 3 HB -0.38 0.03 0.26 -0.04 4.32 4.18 2dcyB1 THR 3 HG23 -0.45 0.01 -0.04 -0.04 1.22 0.70 2dcyB1 ASP 4 H -0.21 0.44 0.45 -0.55 8.40 8.53 2dcyB1 ASP 4 HA 0.02 0.20 0.73 -0.75 4.63 4.82 2dcyB1 ASP 4 HB2 0.09 -0.01 0.20 -0.04 2.71 2.95 2dcyB1 ASP 4 HB3 0.10 0.09 -0.09 -0.04 2.70 2.76 2dcyB1 TYR 5 H -0.01 0.39 0.18 -0.55 8.29 8.31 2dcyB1 TYR 5 HA 0.03 0.20 0.85 -0.75 4.56 4.88 2dcyB1 TYR 5 HB2 0.06 -0.13 -0.48 -0.04 3.06 2.47 2dcyB1 TYR 5 HB3 -0.00 -0.10 -0.53 -0.04 2.98 2.31 2dcyB1 TYR 5 HD2 -0.04 -0.04 -0.34 -0.04 7.15 6.69 2dcyB1 TYR 5 HE2 -0.36 -0.01 -0.15 -0.04 6.85 6.28 2dcyB1 TRP 6 H -0.34 0.26 0.11 -0.55 7.97 7.45 2dcyB1 TRP 6 HA -0.15 0.24 0.90 -0.75 4.62 4.85 2dcyB1 TRP 6 HB2 -0.14 0.04 -0.06 -0.04 3.23 3.02 2dcyB1 TRP 6 HB3 -0.22 -0.02 0.09 -0.04 3.23 3.04 2dcyB1 TRP 6 HD1 -0.11 -0.01 -0.11 -0.04 7.22 6.95 2dcyB1 TRP 6 HE1 -0.05 0.02 -0.10 -0.04 10.20 10.02 2dcyB1 TRP 6 HE3 -0.19 0.04 -0.09 -0.04 7.59 7.31 2dcyB1 TRP 6 HZ2 -0.00 0.01 -0.35 -0.04 7.44 7.06 2dcyB1 TRP 6 HZ3 -0.62 -0.04 -0.19 -0.04 7.13 6.24 2dcyB1 TRP 6 HH2 0.05 -0.00 -0.25 -0.04 7.19 6.95 2dcyB1 GLN 7 H -0.51 0.73 0.24 -0.55 8.47 8.38 2dcyB1 GLN 7 HA -0.47 0.15 0.80 -0.75 4.36 4.08 2dcyB1 GLN 7 HB2 -0.20 0.04 -0.01 -0.04 2.15 1.93 2dcyB1 GLN 7 HB3 -0.11 -0.01 -0.10 -0.04 2.02 1.75 2dcyB1 GLN 7 HG2 -0.10 -0.04 -0.26 -0.04 2.40 1.96 2dcyB1 GLN 7 HG3 -0.23 0.06 -0.30 -0.04 2.39 1.88 2dcyB1 GLN 7 HE21 0.08 -0.03 -0.14 -0.04 6.97 6.84 2dcyB1 GLN 7 HE22 0.04 0.20 -0.17 -0.04 7.69 7.72 2dcyB1 ASN 8 H -0.43 0.27 0.01 -0.55 8.53 7.83 2dcyB1 ASN 8 HA -0.40 0.11 0.54 -0.75 4.76 4.26 2dcyB1 ASN 8 HB2 -0.59 0.02 -0.03 -0.04 2.88 2.24 2dcyB1 ASN 8 HB3 -0.15 0.01 0.17 -0.04 2.79 2.77 2dcyB1 ASN 8 HD21 0.08 -0.00 0.00 -0.04 7.03 7.07 2dcyB1 ASN 8 HD22 0.24 0.03 0.01 -0.04 7.74 7.98 2dcyB1 TRP 9 H 0.07 0.68 0.16 -0.55 7.97 8.34 2dcyB1 TRP 9 HA -0.06 0.20 0.99 -0.75 4.62 5.00 2dcyB1 TRP 9 HB2 -0.06 -0.00 -0.07 -0.04 3.23 3.05 2dcyB1 TRP 9 HB3 -0.05 0.02 0.06 -0.04 3.23 3.23 2dcyB1 TRP 9 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 2dcyB1 TRP 9 HE1 0.02 0.02 -0.07 -0.04 10.20 10.12 2dcyB1 TRP 9 HE3 -0.00 -0.12 -0.25 -0.04 7.59 7.17 2dcyB1 TRP 9 HZ2 0.05 0.04 -0.10 -0.04 7.44 7.39 2dcyB1 TRP 9 HZ3 0.04 -0.05 -0.37 -0.04 7.13 6.70 2dcyB1 TRP 9 HH2 0.08 -0.00 -0.09 -0.04 7.19 7.13 2dcyB1 THR 10 H -0.90 0.33 0.21 -0.55 8.28 7.36 2dcyB1 THR 10 HA -0.78 0.18 0.86 -0.75 4.39 3.88 2dcyB1 THR 10 HB -0.25 0.06 -0.12 -0.04 4.32 3.97 2dcyB1 THR 10 HG23 -0.27 0.03 -0.04 -0.04 1.22 0.89 2dcyB1 ASP 11 H -0.74 0.63 0.31 -0.55 8.40 8.05 2dcyB1 ASP 11 HA -0.39 0.19 0.77 -0.75 4.63 4.45 2dcyB1 ASP 11 HB2 0.05 0.05 0.24 -0.04 2.71 3.02 2dcyB1 ASP 11 HB3 -0.01 0.03 0.17 -0.04 2.70 2.85 2dcyB1 GLY 12 H -0.30 0.03 -0.37 -0.55 8.43 7.24 2dcyB1 GLY 12 HA2 -0.13 0.04 0.25 -0.51 4.01 3.67 2dcyB1 GLY 12 HA3 -0.09 0.20 0.74 -0.51 4.01 4.35 2dcyB1 GLY 13 H -0.09 -0.07 -0.15 -0.55 8.43 7.57 2dcyB1 GLY 13 HA2 -0.03 0.16 0.52 -0.51 4.01 4.15 2dcyB1 GLY 13 HA3 -0.02 -0.06 0.25 -0.51 4.01 3.67 2dcyB1 GLY 14 H -0.02 0.09 0.18 -0.55 8.43 8.13 2dcyB1 GLY 14 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 2dcyB1 GLY 14 HA3 -0.00 0.10 0.08 -0.51 4.01 3.68 2dcyB1 ILE 15 H -0.01 0.55 0.26 -0.55 8.25 8.50 2dcyB1 ILE 15 HA -0.05 0.15 0.78 -0.75 4.18 4.31 2dcyB1 ILE 15 HB -0.02 -0.05 0.07 -0.04 1.89 1.85 2dcyB1 ILE 15 HG12 -0.02 -0.07 -0.41 -0.04 1.49 0.94 2dcyB1 ILE 15 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.04 2dcyB1 ILE 15 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2dcyB1 ILE 15 HD13 -0.03 0.05 -0.04 -0.04 0.88 0.82 2dcyB1 VAL 16 H -0.08 0.28 0.03 -0.55 8.24 7.92 2dcyB1 VAL 16 HA -0.12 0.14 0.87 -0.75 4.13 4.27 2dcyB1 VAL 16 HB -0.18 0.01 0.07 -0.04 2.12 1.98 2dcyB1 VAL 16 HG13 -0.27 -0.01 -0.21 -0.04 0.97 0.43 2dcyB1 VAL 16 HG23 -0.55 0.01 -0.25 -0.04 0.95 0.12 2dcyB1 ASN 17 H 0.04 0.90 0.20 -0.55 8.53 9.13 2dcyB1 ASN 17 HA 0.04 0.14 0.79 -0.75 4.76 4.99 2dcyB1 ASN 17 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 2dcyB1 ASN 17 HB3 0.05 0.00 0.25 -0.04 2.79 3.06 2dcyB1 ASN 17 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 2dcyB1 ASN 17 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2dcyB1 ALA 18 H 0.11 0.28 -0.06 -0.55 8.40 8.18 2dcyB1 ALA 18 HA 0.28 0.26 0.97 -0.75 4.34 5.10 2dcyB1 ALA 18 HB3 0.28 -0.01 -0.02 -0.04 1.41 1.62 2dcyB1 VAL 19 H 0.30 0.67 0.32 -0.55 8.24 8.97 2dcyB1 VAL 19 HA 0.03 0.16 0.85 -0.75 4.13 4.41 2dcyB1 VAL 19 HB 0.08 -0.07 0.08 -0.04 2.12 2.17 2dcyB1 VAL 19 HG13 -0.04 0.00 -0.27 -0.04 0.97 0.62 2dcyB1 VAL 19 HG23 0.06 0.01 -0.26 -0.04 0.95 0.71 2dcyB1 ASN 20 H -0.44 0.18 0.10 -0.55 8.53 7.83 2dcyB1 ASN 20 HA -1.07 0.08 0.75 -0.75 4.76 3.77 2dcyB1 ASN 20 HB2 -3.22 -0.04 0.04 -0.04 2.88 -0.38 2dcyB1 ASN 20 HB3 -0.91 -0.03 0.18 -0.04 2.79 2.00 2dcyB1 ASN 20 HD21 -0.32 0.01 -0.07 -0.04 7.03 6.61 2dcyB1 ASN 20 HD22 -0.89 -0.06 -0.03 -0.04 7.74 6.72 2dcyB1 GLY 21 H -0.16 0.39 0.33 -0.55 8.43 8.45 2dcyB1 GLY 21 HA2 -0.09 0.01 0.37 -0.51 4.01 3.79 2dcyB1 GLY 21 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.64 2dcyB1 SER 22 H -0.03 0.04 0.11 -0.55 8.46 8.03 2dcyB1 SER 22 HA -0.04 0.10 0.59 -0.75 4.49 4.38 2dcyB1 SER 22 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2dcyB1 SER 22 HB3 -0.03 0.02 0.11 -0.04 3.93 4.00 2dcyB1 GLY 23 H -0.02 0.12 0.19 -0.55 8.43 8.18 2dcyB1 GLY 23 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2dcyB1 GLY 23 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 2dcyB1 GLY 24 H 0.06 0.08 0.26 -0.55 8.43 8.29 2dcyB1 GLY 24 HA2 0.08 0.11 0.64 -0.51 4.01 4.33 2dcyB1 GLY 24 HA3 0.18 0.28 0.55 -0.51 4.01 4.50 2dcyB1 ASN 25 H 0.06 0.59 -0.24 -0.55 8.53 8.39 2dcyB1 ASN 25 HA 0.12 0.21 0.78 -0.75 4.76 5.12 2dcyB1 ASN 25 HB2 0.05 -0.08 0.06 -0.04 2.88 2.87 2dcyB1 ASN 25 HB3 0.03 0.07 0.08 -0.04 2.79 2.93 2dcyB1 ASN 25 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.88 2dcyB1 ASN 25 HD22 0.05 -0.04 -0.18 -0.04 7.74 7.54 2dcyB1 TYR 26 H -0.03 0.65 0.50 -0.55 8.29 8.86 2dcyB1 TYR 26 HA -0.00 0.08 0.64 -0.75 4.56 4.52 2dcyB1 TYR 26 HB2 0.27 0.10 0.19 -0.04 3.06 3.59 2dcyB1 TYR 26 HB3 0.13 0.04 -0.03 -0.04 2.98 3.09 2dcyB1 TYR 26 HD2 0.31 0.07 -0.20 -0.04 7.15 7.29 2dcyB1 TYR 26 HE2 0.18 0.02 -0.07 -0.04 6.85 6.94 2dcyB1 SER 27 H 0.30 0.51 0.39 -0.55 8.46 9.11 2dcyB1 SER 27 HA 0.13 0.18 0.80 -0.75 4.49 4.84 2dcyB1 SER 27 HB2 0.13 0.12 0.22 -0.04 3.95 4.37 2dcyB1 SER 27 HB3 0.08 -0.04 0.07 -0.04 3.93 4.01 2dcyB1 VAL 28 H 0.30 0.63 0.31 -0.55 8.24 8.93 2dcyB1 VAL 28 HA 0.30 0.24 0.86 -0.75 4.13 4.77 2dcyB1 VAL 28 HB 0.58 -0.07 -0.08 -0.04 2.12 2.50 2dcyB1 VAL 28 HG13 0.23 -0.00 -0.28 -0.04 0.97 0.88 2dcyB1 VAL 28 HG23 0.49 0.01 -0.29 -0.04 0.95 1.12 2dcyB1 ASN 29 H 0.20 0.68 0.23 -0.55 8.53 9.08 2dcyB1 ASN 29 HA 0.09 0.30 0.86 -0.75 4.76 5.26 2dcyB1 ASN 29 HB2 0.06 -0.01 0.20 -0.04 2.88 3.08 2dcyB1 ASN 29 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2dcyB1 ASN 29 HD21 0.06 -0.00 -0.09 -0.04 7.03 6.95 2dcyB1 ASN 29 HD22 0.10 0.00 -0.19 -0.04 7.74 7.61 2dcyB1 TRP 30 H -0.16 0.63 0.28 -0.55 7.97 8.17 2dcyB1 TRP 30 HA -0.17 0.31 1.06 -0.75 4.62 5.07 2dcyB1 TRP 30 HB2 -0.46 0.06 -0.01 -0.04 3.23 2.79 2dcyB1 TRP 30 HB3 -0.43 -0.06 -0.27 -0.04 3.23 2.42 2dcyB1 TRP 30 HD1 0.10 0.17 -0.50 -0.04 7.22 6.95 2dcyB1 TRP 30 HE1 0.18 0.02 -0.57 -0.04 10.20 9.79 2dcyB1 TRP 30 HE3 0.08 -0.07 -0.59 -0.04 7.59 6.97 2dcyB1 TRP 30 HZ2 0.02 0.00 -0.31 -0.04 7.44 7.12 2dcyB1 TRP 30 HZ3 0.18 -0.01 -0.54 -0.04 7.13 6.72 2dcyB1 TRP 30 HH2 -0.14 0.04 -0.39 -0.04 7.19 6.66 2dcyB1 SER 31 H 0.07 0.65 0.36 -0.55 8.46 9.00 2dcyB1 SER 31 HA -0.06 0.01 0.87 -0.75 4.49 4.56 2dcyB1 SER 31 HB2 -0.05 0.00 0.05 -0.04 3.95 3.91 2dcyB1 SER 31 HB3 -0.09 0.09 -0.12 -0.04 3.93 3.77 2dcyB1 ASN 32 H 0.01 0.14 0.04 -0.55 8.53 8.17 2dcyB1 ASN 32 HA 0.01 0.04 0.28 -0.75 4.76 4.34 2dcyB1 ASN 32 HB2 -0.01 0.04 -0.00 -0.04 2.88 2.87 2dcyB1 ASN 32 HB3 -0.01 0.02 0.15 -0.04 2.79 2.92 2dcyB1 ASN 32 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.93 2dcyB1 ASN 32 HD22 -0.02 0.02 -0.11 -0.04 7.74 7.59 2dcyB1 THR 33 H 0.13 0.25 -0.07 -0.55 8.28 8.04 2dcyB1 THR 33 HA 0.03 0.16 -0.24 -0.75 4.39 3.58 2dcyB1 THR 33 HB 0.18 -0.04 -0.18 -0.04 4.32 4.24 2dcyB1 THR 33 HG23 0.12 0.02 -0.25 -0.04 1.22 1.07 2dcyB1 GLY 34 H 0.02 0.19 -0.07 -0.55 8.43 8.03 2dcyB1 GLY 34 HA2 -0.05 0.19 0.67 -0.51 4.01 4.31 2dcyB1 GLY 34 HA3 0.03 -0.02 0.43 -0.51 4.01 3.95 2dcyB1 ASN 35 H 0.15 0.13 0.19 -0.55 8.53 8.46 2dcyB1 ASN 35 HA 0.18 0.45 0.99 -0.75 4.76 5.62 2dcyB1 ASN 35 HB2 0.34 -0.01 0.10 -0.04 2.88 3.28 2dcyB1 ASN 35 HB3 0.36 -0.06 0.11 -0.04 2.79 3.17 2dcyB1 ASN 35 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.94 2dcyB1 ASN 35 HD22 0.06 0.37 0.22 -0.04 7.74 8.34 2dcyB1 PHE 36 H -0.26 0.56 0.33 -0.55 8.34 8.42 2dcyB1 PHE 36 HA -0.09 0.09 0.56 -0.75 4.62 4.43 2dcyB1 PHE 36 HB2 -0.17 0.20 0.14 -0.04 3.15 3.28 2dcyB1 PHE 36 HB3 -0.19 -0.06 -0.15 -0.04 3.06 2.62 2dcyB1 PHE 36 HD2 -0.16 0.03 -0.37 -0.04 7.28 6.74 2dcyB1 PHE 36 HE2 -0.55 0.02 -0.32 -0.04 7.38 6.48 2dcyB1 PHE 36 HZ -2.79 0.02 -0.39 -0.04 7.32 4.11 2dcyB1 VAL 37 H 0.34 0.68 0.22 -0.55 8.24 8.93 2dcyB1 VAL 37 HA -0.19 0.21 0.93 -0.75 4.13 4.33 2dcyB1 VAL 37 HB 0.01 -0.06 -0.04 -0.04 2.12 2.00 2dcyB1 VAL 37 HG13 -0.57 0.00 -0.28 -0.04 0.97 0.07 2dcyB1 VAL 37 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.53 2dcyB1 VAL 38 H -0.06 0.74 0.28 -0.55 8.24 8.65 2dcyB1 VAL 38 HA -0.37 0.27 0.83 -0.75 4.13 4.12 2dcyB1 VAL 38 HB 0.06 -0.00 0.08 -0.04 2.12 2.22 2dcyB1 VAL 38 HG13 -0.42 0.02 -0.10 -0.04 0.97 0.43 2dcyB1 VAL 38 HG23 0.04 -0.04 -0.18 -0.04 0.95 0.72 2dcyB1 GLY 39 H -0.69 0.59 0.32 -0.55 8.43 8.10 2dcyB1 GLY 39 HA2 -0.68 0.12 0.40 -0.51 4.01 3.34 2dcyB1 GLY 39 HA3 -0.18 0.01 0.21 -0.51 4.01 3.54 2dcyB1 LYS 40 H -0.08 0.42 0.26 -0.55 8.42 8.46 2dcyB1 LYS 40 HA 0.12 0.28 1.02 -0.75 4.32 4.99 2dcyB1 LYS 40 HB2 0.23 -0.05 -0.03 -0.04 1.87 1.98 2dcyB1 LYS 40 HB3 0.19 0.02 0.11 -0.04 1.79 2.07 2dcyB1 LYS 40 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2dcyB1 LYS 40 HG3 0.15 0.03 0.06 -0.04 1.46 1.66 2dcyB1 LYS 40 HD2 0.32 -0.02 -0.33 -0.04 1.69 1.62 2dcyB1 LYS 40 HD3 0.09 -0.00 -0.14 -0.04 1.68 1.59 2dcyB1 LYS 40 HE2 -0.08 -0.07 -0.09 -0.04 2.99 2.70 2dcyB1 LYS 40 HE3 -0.19 -0.15 -0.06 -0.04 2.99 2.54 2dcyB1 GLY 41 H -0.08 0.61 0.24 -0.55 8.43 8.65 2dcyB1 GLY 41 HA2 -1.24 0.07 0.42 -0.51 4.01 2.75 2dcyB1 GLY 41 HA3 -0.25 0.18 0.77 -0.51 4.01 4.20 2dcyB1 TRP 42 H 0.26 0.73 0.28 -0.55 7.97 8.69 2dcyB1 TRP 42 HA 0.14 -0.01 0.86 -0.75 4.62 4.86 2dcyB1 TRP 42 HB2 0.02 0.06 -0.04 -0.04 3.23 3.23 2dcyB1 TRP 42 HB3 0.04 0.01 -0.06 -0.04 3.23 3.17 2dcyB1 TRP 42 HD1 0.07 -0.02 0.01 -0.04 7.22 7.23 2dcyB1 TRP 42 HE1 0.09 0.28 -0.15 -0.04 10.20 10.38 2dcyB1 TRP 42 HE3 0.02 0.18 0.06 -0.04 7.59 7.81 2dcyB1 TRP 42 HZ2 0.10 0.02 -0.11 -0.04 7.44 7.41 2dcyB1 TRP 42 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 2dcyB1 TRP 42 HH2 0.02 0.11 0.06 -0.04 7.19 7.33 2dcyB1 THR 43 H 0.28 0.16 0.06 -0.55 8.28 8.24 2dcyB1 THR 43 HA 0.04 0.03 0.44 -0.75 4.39 4.14 2dcyB1 THR 43 HB 0.19 -0.01 0.08 -0.04 4.32 4.54 2dcyB1 THR 43 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 2dcyB1 THR 44 H 0.19 0.05 -0.18 -0.55 8.28 7.79 2dcyB1 THR 44 HA 0.12 0.28 0.75 -0.75 4.39 4.79 2dcyB1 THR 44 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 2dcyB1 THR 44 HG23 0.03 0.06 -0.05 -0.04 1.22 1.22 2dcyB1 GLY 45 H 0.19 0.76 -0.04 -0.55 8.43 8.80 2dcyB1 GLY 45 HA2 0.05 -0.06 0.41 -0.51 4.01 3.90 2dcyB1 GLY 45 HA3 0.34 0.10 0.20 -0.51 4.01 4.14 2dcyB1 SER 46 H -0.35 0.17 0.16 -0.55 8.46 7.89 2dcyB1 SER 46 HA -1.38 0.27 0.72 -0.75 4.49 3.35 2dcyB1 SER 46 HB2 -0.68 0.18 -0.12 -0.04 3.95 3.29 2dcyB1 SER 46 HB3 -0.66 -0.08 0.05 -0.04 3.93 3.21 2dcyB1 PRO 47 HA -0.20 0.11 0.41 -0.51 4.44 4.25 2dcyB1 PRO 47 HB2 -0.11 0.02 0.03 -0.04 2.28 2.17 2dcyB1 PRO 47 HB3 0.11 0.08 0.03 -0.04 2.02 2.19 2dcyB1 PRO 47 HG2 -0.17 0.01 -0.06 -0.04 2.03 1.77 2dcyB1 PRO 47 HG3 -0.11 0.11 0.00 -0.04 2.03 1.98 2dcyB1 PRO 47 HD2 -1.11 0.10 0.17 -0.04 3.68 2.80 2dcyB1 PRO 47 HD3 -1.95 0.23 0.07 -0.04 3.65 1.95 2dcyB1 PHE 48 H -1.05 0.05 -0.47 -0.55 8.34 6.32 2dcyB1 PHE 48 HA -0.15 0.21 0.94 -0.75 4.62 4.87 2dcyB1 PHE 48 HB2 -0.13 -0.02 0.15 -0.04 3.15 3.10 2dcyB1 PHE 48 HB3 -0.16 0.06 -0.11 -0.04 3.06 2.81 2dcyB1 PHE 48 HD2 -0.16 0.00 -0.18 -0.04 7.28 6.90 2dcyB1 PHE 48 HE2 -0.15 0.03 -0.05 -0.04 7.38 7.17 2dcyB1 PHE 48 HZ -0.14 0.03 -0.03 -0.04 7.32 7.14 2dcyB1 ARG 49 H -0.26 0.27 -0.20 -0.55 8.46 7.72 2dcyB1 ARG 49 HA -0.18 0.08 0.45 -0.75 4.34 3.93 2dcyB1 ARG 49 HB2 -0.43 -0.03 0.10 -0.04 1.90 1.49 2dcyB1 ARG 49 HB3 -0.26 -0.00 0.03 -0.04 1.80 1.52 2dcyB1 ARG 49 HG2 -0.48 0.12 -0.28 -0.04 1.67 0.99 2dcyB1 ARG 49 HG3 -0.55 -0.01 0.04 -0.04 1.67 1.11 2dcyB1 ARG 49 HD2 -0.94 -0.04 -0.10 -0.04 3.22 2.10 2dcyB1 ARG 49 HD3 -2.21 0.07 -0.05 -0.04 3.22 0.99 2dcyB1 THR 50 H -0.12 0.20 0.22 -0.55 8.28 8.02 2dcyB1 THR 50 HA -0.02 0.11 0.98 -0.75 4.39 4.70 2dcyB1 THR 50 HB -0.05 0.01 0.22 -0.04 4.32 4.45 2dcyB1 THR 50 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2dcyB1 ILE 51 H -0.01 0.58 0.25 -0.55 8.25 8.51 2dcyB1 ILE 51 HA 0.03 0.26 0.95 -0.75 4.18 4.67 2dcyB1 ILE 51 HB 0.07 -0.08 0.18 -0.04 1.89 2.01 2dcyB1 ILE 51 HG12 0.20 -0.01 -0.10 -0.04 1.49 1.54 2dcyB1 ILE 51 HG13 -0.07 0.06 -0.20 -0.04 1.21 0.96 2dcyB1 ILE 51 HG23 0.24 0.00 -0.16 -0.04 0.93 0.97 2dcyB1 ILE 51 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 2dcyB1 ASN 52 H -0.18 0.73 0.23 -0.55 8.53 8.77 2dcyB1 ASN 52 HA -0.41 0.29 1.17 -0.75 4.76 5.06 2dcyB1 ASN 52 HB2 -2.32 -0.07 0.13 -0.04 2.88 0.58 2dcyB1 ASN 52 HB3 -1.47 0.00 0.08 -0.04 2.79 1.37 2dcyB1 ASN 52 HD21 -0.09 -0.05 -0.13 -0.04 7.03 6.73 2dcyB1 ASN 52 HD22 -0.23 0.06 -0.06 -0.04 7.74 7.47 2dcyB1 TYR 53 H -0.57 0.68 0.42 -0.55 8.29 8.27 2dcyB1 TYR 53 HA -0.23 0.33 0.72 -0.75 4.56 4.62 2dcyB1 TYR 53 HB2 0.05 0.01 0.07 -0.04 3.06 3.14 2dcyB1 TYR 53 HB3 -0.04 0.01 -0.16 -0.04 2.98 2.75 2dcyB1 TYR 53 HD2 -0.01 -0.04 -0.30 -0.04 7.15 6.76 2dcyB1 TYR 53 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.66 2dcyB1 ASN 54 H 0.40 0.59 0.28 -0.55 8.53 9.25 2dcyB1 ASN 54 HA 0.05 0.24 0.52 -0.75 4.76 4.82 2dcyB1 ASN 54 HB2 0.40 0.01 -0.14 -0.04 2.88 3.10 2dcyB1 ASN 54 HB3 0.34 -0.05 0.08 -0.04 2.79 3.11 2dcyB1 ASN 54 HD21 0.09 0.28 -0.24 -0.04 7.03 7.12 2dcyB1 ASN 54 HD22 0.17 -0.08 -0.24 -0.04 7.74 7.55 2dcyB1 ALA 55 H 0.22 0.20 0.03 -0.55 8.40 8.30 2dcyB1 ALA 55 HA 0.19 0.21 1.06 -0.75 4.34 5.05 2dcyB1 ALA 55 HB3 0.24 0.02 0.08 -0.04 1.41 1.71 2dcyB1 GLY 56 H 0.13 0.27 0.05 -0.55 8.43 8.34 2dcyB1 GLY 56 HA2 0.10 0.06 0.43 -0.51 4.01 4.10 2dcyB1 GLY 56 HA3 0.09 -0.01 0.26 -0.51 4.01 3.85 2dcyB1 VAL 57 H 0.16 0.41 -0.01 -0.55 8.24 8.24 2dcyB1 VAL 57 HA 0.13 0.21 0.51 -0.75 4.13 4.22 2dcyB1 VAL 57 HB 0.13 -0.16 -0.05 -0.04 2.12 2.00 2dcyB1 VAL 57 HG13 0.05 0.02 -0.25 -0.04 0.97 0.75 2dcyB1 VAL 57 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 2dcyB1 TRP 58 H 0.24 0.29 -0.07 -0.55 7.97 7.88 2dcyB1 TRP 58 HA 0.15 0.07 0.62 -0.75 4.62 4.71 2dcyB1 TRP 58 HB2 0.12 -0.01 0.04 -0.04 3.23 3.34 2dcyB1 TRP 58 HB3 0.08 0.03 0.15 -0.04 3.23 3.45 2dcyB1 TRP 58 HD1 0.02 0.03 0.04 -0.04 7.22 7.26 2dcyB1 TRP 58 HE1 0.02 0.20 -0.04 -0.04 10.20 10.34 2dcyB1 TRP 58 HE3 0.23 0.02 0.08 -0.04 7.59 7.87 2dcyB1 TRP 58 HZ2 0.28 0.04 -0.50 -0.04 7.44 7.21 2dcyB1 TRP 58 HZ3 0.28 -0.03 -0.15 -0.04 7.13 7.18 2dcyB1 TRP 58 HH2 0.24 -0.01 -0.47 -0.04 7.19 6.90 2dcyB1 ALA 59 H -0.27 0.54 0.09 -0.55 8.40 8.21 2dcyB1 ALA 59 HA -0.32 0.24 0.85 -0.75 4.34 4.35 2dcyB1 ALA 59 HB3 -0.15 -0.01 0.00 -0.04 1.41 1.21 2dcyB1 PRO 60 HA -0.30 0.03 0.63 -0.51 4.44 4.29 2dcyB1 PRO 60 HB2 0.05 0.09 -0.15 -0.04 2.28 2.23 2dcyB1 PRO 60 HB3 -0.10 -0.04 -0.11 -0.04 2.02 1.74 2dcyB1 PRO 60 HG2 -0.24 0.04 0.10 -0.04 2.03 1.88 2dcyB1 PRO 60 HG3 -0.38 0.07 -0.24 -0.04 2.03 1.44 2dcyB1 PRO 60 HD2 -0.92 0.25 -0.08 -0.04 3.68 2.88 2dcyB1 PRO 60 HD3 -2.58 0.01 -0.19 -0.04 3.65 0.84 2dcyB1 ASN 61 H -0.25 0.76 0.32 -0.55 8.53 8.80 2dcyB1 ASN 61 HA -0.09 0.13 0.76 -0.75 4.76 4.81 2dcyB1 ASN 61 HB2 -0.19 0.04 -0.01 -0.04 2.88 2.68 2dcyB1 ASN 61 HB3 -0.21 -0.05 0.09 -0.04 2.79 2.57 2dcyB1 ASN 61 HD21 -0.07 0.00 0.01 -0.04 7.03 6.94 2dcyB1 ASN 61 HD22 -0.12 -0.04 0.03 -0.04 7.74 7.57 2dcyB1 GLY 62 H 0.04 0.26 0.01 -0.55 8.43 8.19 2dcyB1 GLY 62 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 2dcyB1 GLY 62 HA3 0.09 0.22 1.01 -0.51 4.01 4.83 2dcyB1 ASN 63 H 0.16 0.35 0.12 -0.55 8.53 8.62 2dcyB1 ASN 63 HA 0.29 -0.11 0.57 -0.75 4.76 4.76 2dcyB1 ASN 63 HB2 0.18 -0.01 0.08 -0.04 2.88 3.10 2dcyB1 ASN 63 HB3 0.16 0.33 0.23 -0.04 2.79 3.47 2dcyB1 ASN 63 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 2dcyB1 ASN 63 HD22 0.13 0.05 -0.04 -0.04 7.74 7.84 2dcyB1 GLY 64 H 0.38 0.17 0.36 -0.55 8.43 8.80 2dcyB1 GLY 64 HA2 0.02 0.17 0.72 -0.51 4.01 4.41 2dcyB1 GLY 64 HA3 0.40 0.02 0.29 -0.51 4.01 4.21 2dcyB1 TYR 65 H 0.19 0.67 0.32 -0.55 8.29 8.92 2dcyB1 TYR 65 HA 0.43 0.25 1.08 -0.75 4.56 5.57 2dcyB1 TYR 65 HB2 0.17 -0.11 0.01 -0.04 3.06 3.09 2dcyB1 TYR 65 HB3 0.23 0.05 -0.08 -0.04 2.98 3.15 2dcyB1 TYR 65 HD2 0.28 0.07 -0.15 -0.04 7.15 7.31 2dcyB1 TYR 65 HE2 0.20 0.05 -0.15 -0.04 6.85 6.90 2dcyB1 LEU 66 H -0.04 0.71 0.21 -0.55 8.37 8.71 2dcyB1 LEU 66 HA -0.33 0.32 0.93 -0.75 4.35 4.51 2dcyB1 LEU 66 HB2 -2.46 0.00 0.01 -0.04 1.64 -0.85 2dcyB1 LEU 66 HB3 -0.90 -0.09 0.22 -0.04 1.64 0.82 2dcyB1 LEU 66 HG -0.46 -0.04 -0.13 -0.04 1.64 0.98 2dcyB1 LEU 66 HD13 -0.29 0.04 -0.02 -0.04 0.93 0.61 2dcyB1 LEU 66 HD23 -0.45 -0.00 -0.02 -0.04 0.89 0.37 2dcyB1 THR 67 H -0.05 0.68 0.26 -0.55 8.28 8.63 2dcyB1 THR 67 HA 0.05 0.17 1.11 -0.75 4.39 4.96 2dcyB1 THR 67 HB 0.22 -0.05 -0.44 -0.04 4.32 4.01 2dcyB1 THR 67 HG23 0.30 0.00 -0.26 -0.04 1.22 1.22 2dcyB1 LEU 68 H 0.02 0.50 0.36 -0.55 8.37 8.70 2dcyB1 LEU 68 HA -0.01 0.20 0.93 -0.75 4.35 4.72 2dcyB1 LEU 68 HB2 -0.04 0.01 0.17 -0.04 1.64 1.75 2dcyB1 LEU 68 HB3 -0.02 -0.14 0.16 -0.04 1.64 1.60 2dcyB1 LEU 68 HG -0.12 0.03 -0.20 -0.04 1.64 1.31 2dcyB1 LEU 68 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.82 2dcyB1 LEU 68 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 2dcyB1 TYR 69 H -0.06 0.50 0.33 -0.55 8.29 8.51 2dcyB1 TYR 69 HA -0.68 0.37 0.95 -0.75 4.56 4.44 2dcyB1 TYR 69 HB2 -0.26 0.04 -0.35 -0.04 3.06 2.46 2dcyB1 TYR 69 HB3 -0.18 -0.05 -0.07 -0.04 2.98 2.63 2dcyB1 TYR 69 HD2 -0.76 -0.00 -0.19 -0.04 7.15 6.16 2dcyB1 TYR 69 HE2 -0.22 -0.02 -0.18 -0.04 6.85 6.38 2dcyB1 GLY 70 H -1.82 0.55 0.33 -0.55 8.43 6.94 2dcyB1 GLY 70 HA2 -0.93 0.07 0.42 -0.51 4.01 3.06 2dcyB1 GLY 70 HA3 -0.91 0.08 0.49 -0.51 4.01 3.15 2dcyB1 TRP 71 H -0.43 0.52 0.23 -0.55 7.97 7.74 2dcyB1 TRP 71 HA -0.58 0.36 1.16 -0.75 4.62 4.81 2dcyB1 TRP 71 HB2 -0.69 -0.10 0.06 -0.04 3.23 2.46 2dcyB1 TRP 71 HB3 -0.48 0.07 -0.01 -0.04 3.23 2.77 2dcyB1 TRP 71 HD1 -1.33 -0.01 -0.16 -0.04 7.22 5.68 2dcyB1 TRP 71 HE1 -0.18 0.01 -0.15 -0.04 10.20 9.84 2dcyB1 TRP 71 HE3 -0.50 0.16 -0.13 -0.04 7.59 7.08 2dcyB1 TRP 71 HZ2 -0.30 0.07 -0.09 -0.04 7.44 7.08 2dcyB1 TRP 71 HZ3 -1.18 0.02 -0.19 -0.04 7.13 5.74 2dcyB1 TRP 71 HH2 -1.10 0.15 -0.02 -0.04 7.19 6.17 2dcyB1 THR 72 H -0.15 0.57 0.42 -0.55 8.28 8.57 2dcyB1 THR 72 HA -0.35 0.16 0.75 -0.75 4.39 4.20 2dcyB1 THR 72 HB -0.60 0.13 0.04 -0.04 4.32 3.85 2dcyB1 THR 72 HG23 -1.22 -0.00 -0.17 -0.04 1.22 -0.22 2dcyB1 ARG 73 H -0.23 0.87 0.28 -0.55 8.46 8.83 2dcyB1 ARG 73 HA -0.12 0.03 0.38 -0.75 4.34 3.88 2dcyB1 ARG 73 HB2 -0.11 0.05 -0.01 -0.04 1.90 1.79 2dcyB1 ARG 73 HB3 -0.10 -0.06 0.02 -0.04 1.80 1.62 2dcyB1 ARG 73 HG2 -0.16 -0.03 0.01 -0.04 1.67 1.45 2dcyB1 ARG 73 HG3 -0.17 -0.01 -0.29 -0.04 1.67 1.17 2dcyB1 ARG 73 HD2 -0.11 0.03 -0.11 -0.04 3.22 2.99 2dcyB1 ARG 73 HD3 -0.10 -0.01 -0.05 -0.04 3.22 3.02 2dcyB1 SER 74 H -0.08 0.07 -0.07 -0.55 8.46 7.83 2dcyB1 SER 74 HA -0.05 0.03 0.34 -0.75 4.49 4.06 2dcyB1 SER 74 HB2 -0.05 -0.02 -0.13 -0.04 3.95 3.71 2dcyB1 SER 74 HB3 -0.05 -0.02 0.25 -0.04 3.93 4.07 2dcyB1 PRO 75 HA -0.05 -0.07 0.33 -0.51 4.44 4.14 2dcyB1 PRO 75 HB2 -0.03 0.10 -0.08 -0.04 2.28 2.23 2dcyB1 PRO 75 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 2dcyB1 PRO 75 HG2 -0.07 0.05 -0.19 -0.04 2.03 1.79 2dcyB1 PRO 75 HG3 -0.00 0.09 -0.05 -0.04 2.03 2.03 2dcyB1 PRO 75 HD2 -0.06 0.13 -0.07 -0.04 3.68 3.64 2dcyB1 PRO 75 HD3 -0.02 0.14 0.06 -0.04 3.65 3.78 2dcyB1 LEU 76 H -0.04 0.13 0.13 -0.55 8.37 8.05 2dcyB1 LEU 76 HA -0.07 0.37 0.73 -0.75 4.35 4.62 2dcyB1 LEU 76 HB2 -0.06 -0.07 0.19 -0.04 1.64 1.66 2dcyB1 LEU 76 HB3 0.02 0.04 0.26 -0.04 1.64 1.92 2dcyB1 LEU 76 HG 0.01 0.02 -0.22 -0.04 1.64 1.40 2dcyB1 LEU 76 HD13 -0.23 0.04 0.03 -0.04 0.93 0.73 2dcyB1 LEU 76 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2dcyB1 ILE 77 H -0.08 0.56 0.36 -0.55 8.25 8.55 2dcyB1 ILE 77 HA -0.18 0.29 1.00 -0.75 4.18 4.53 2dcyB1 ILE 77 HB -0.32 -0.13 0.04 -0.04 1.89 1.45 2dcyB1 ILE 77 HG12 -0.21 -0.08 -0.80 -0.04 1.49 0.36 2dcyB1 ILE 77 HG13 -0.36 0.04 -0.15 -0.04 1.21 0.70 2dcyB1 ILE 77 HG23 -0.83 0.01 -0.30 -0.04 0.93 -0.22 2dcyB1 ILE 77 HD13 -0.45 0.02 -0.08 -0.04 0.88 0.33 2dcyB1 GLU 78 H -0.37 0.48 0.28 -0.55 8.60 8.45 2dcyB1 GLU 78 HA -1.68 0.23 0.96 -0.75 4.29 3.05 2dcyB1 GLU 78 HB2 -2.01 -0.06 0.04 -0.04 2.09 0.01 2dcyB1 GLU 78 HB3 -0.50 -0.02 0.12 -0.04 1.99 1.56 2dcyB1 GLU 78 HG2 -1.02 0.05 -0.15 -0.04 2.34 1.17 2dcyB1 GLU 78 HG3 -2.21 0.01 0.01 -0.04 2.34 0.11 2dcyB1 TYR 79 H -1.35 0.66 0.31 -0.55 8.29 7.36 2dcyB1 TYR 79 HA -0.48 0.32 1.15 -0.75 4.56 4.80 2dcyB1 TYR 79 HB2 0.19 0.02 -0.07 -0.04 3.06 3.17 2dcyB1 TYR 79 HB3 -0.20 -0.03 -0.23 -0.04 2.98 2.48 2dcyB1 TYR 79 HD2 -0.11 0.01 -0.45 -0.04 7.15 6.56 2dcyB1 TYR 79 HE2 -0.37 0.02 -0.37 -0.04 6.85 6.08 2dcyB1 TYR 80 H 0.12 0.54 0.28 -0.55 8.29 8.69 2dcyB1 TYR 80 HA -0.06 0.41 0.91 -0.75 4.56 5.06 2dcyB1 TYR 80 HB2 -0.44 -0.00 0.09 -0.04 3.06 2.67 2dcyB1 TYR 80 HB3 0.03 -0.02 -0.10 -0.04 2.98 2.84 2dcyB1 TYR 80 HD2 -0.71 0.05 -0.22 -0.04 7.15 6.22 2dcyB1 TYR 80 HE2 -0.21 -0.03 -0.19 -0.04 6.85 6.37 2dcyB1 VAL 81 H 0.16 0.43 0.11 -0.55 8.24 8.39 2dcyB1 VAL 81 HA 0.20 0.25 0.75 -0.75 4.13 4.57 2dcyB1 VAL 81 HB -0.07 -0.11 0.19 -0.04 2.12 2.09 2dcyB1 VAL 81 HG13 -0.45 0.00 -0.11 -0.04 0.97 0.37 2dcyB1 VAL 81 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 2dcyB1 VAL 82 H 0.34 0.73 0.23 -0.55 8.24 8.98 2dcyB1 VAL 82 HA 0.21 0.07 0.82 -0.75 4.13 4.47 2dcyB1 VAL 82 HB 0.22 -0.03 0.25 -0.04 2.12 2.53 2dcyB1 VAL 82 HG13 0.25 -0.01 -0.08 -0.04 0.97 1.08 2dcyB1 VAL 82 HG23 0.20 -0.00 -0.07 -0.04 0.95 1.03 2dcyB1 ASP 83 H 0.12 0.50 0.52 -0.55 8.40 8.99 2dcyB1 ASP 83 HA 0.28 0.12 0.89 -0.75 4.63 5.17 2dcyB1 ASP 83 HB2 0.07 0.02 0.15 -0.04 2.71 2.91 2dcyB1 ASP 83 HB3 0.13 0.02 0.03 -0.04 2.70 2.84 2dcyB1 SER 84 H 0.02 0.41 0.39 -0.55 8.46 8.73 2dcyB1 SER 84 HA -0.33 0.11 0.57 -0.75 4.49 4.08 2dcyB1 SER 84 HB2 -0.19 0.14 -0.01 -0.04 3.95 3.85 2dcyB1 SER 84 HB3 -0.69 -0.08 0.06 -0.04 3.93 3.17 2dcyB1 TRP 85 H -0.20 0.35 0.26 -0.55 7.97 7.84 2dcyB1 TRP 85 HA 0.65 0.19 0.82 -0.75 4.62 5.53 2dcyB1 TRP 85 HB2 0.37 0.02 0.19 -0.04 3.23 3.77 2dcyB1 TRP 85 HB3 0.25 0.00 -0.06 -0.04 3.23 3.38 2dcyB1 TRP 85 HD1 0.16 -0.01 -0.63 -0.04 7.22 6.70 2dcyB1 TRP 85 HE1 0.06 0.01 -0.20 -0.04 10.20 10.02 2dcyB1 TRP 85 HE3 0.07 -0.06 -0.48 -0.04 7.59 7.08 2dcyB1 TRP 85 HZ2 0.03 0.01 -0.10 -0.04 7.44 7.33 2dcyB1 TRP 85 HZ3 0.03 0.05 -0.31 -0.04 7.13 6.86 2dcyB1 TRP 85 HH2 0.01 0.07 -0.58 -0.04 7.19 6.65 2dcyB1 GLY 86 H 0.68 0.14 0.23 -0.55 8.43 8.93 2dcyB1 GLY 86 HA2 0.17 0.20 0.86 -0.51 4.01 4.73 2dcyB1 GLY 86 HA3 0.27 0.21 0.60 -0.51 4.01 4.58 2dcyB1 THR 87 H 0.26 0.30 -0.02 -0.55 8.28 8.28 2dcyB1 THR 87 HA 0.23 0.20 0.49 -0.75 4.39 4.56 2dcyB1 THR 87 HB 0.16 0.04 0.07 -0.04 4.32 4.55 2dcyB1 THR 87 HG23 0.10 0.00 0.03 -0.04 1.22 1.31 2dcyB1 TYR 88 H 0.46 0.02 -0.20 -0.55 8.29 8.02 2dcyB1 TYR 88 HA 0.07 0.20 0.82 -0.75 4.56 4.89 2dcyB1 TYR 88 HB2 0.10 0.01 -0.14 -0.04 3.06 2.99 2dcyB1 TYR 88 HB3 0.17 -0.11 0.01 -0.04 2.98 3.01 2dcyB1 TYR 88 HD2 0.10 -0.03 -0.14 -0.04 7.15 7.04 2dcyB1 TYR 88 HE2 -0.09 -0.02 -0.11 -0.04 6.85 6.59 2dcyB1 ARG 89 H -0.52 0.19 0.01 -0.55 8.46 7.59 2dcyB1 ARG 89 HA -1.56 0.13 0.57 -0.75 4.34 2.72 2dcyB1 ARG 89 HB2 -0.89 -0.00 -0.05 -0.04 1.90 0.92 2dcyB1 ARG 89 HB3 -0.62 -0.04 0.06 -0.04 1.80 1.16 2dcyB1 ARG 89 HG2 -0.89 0.10 -0.29 -0.04 1.67 0.55 2dcyB1 ARG 89 HG3 -2.31 0.00 -0.09 -0.04 1.67 -0.77 2dcyB1 ARG 89 HD2 -0.33 -0.01 -0.07 -0.04 3.22 2.77 2dcyB1 ARG 89 HD3 -0.33 -0.08 -0.07 -0.04 3.22 2.70 2dcyB1 PRO 90 HA -0.85 0.02 0.40 -0.51 4.44 3.50 2dcyB1 PRO 90 HB2 -1.50 0.02 -0.13 -0.04 2.28 0.63 2dcyB1 PRO 90 HB3 -0.66 -0.01 -0.05 -0.04 2.02 1.27 2dcyB1 PRO 90 HG2 -0.60 0.01 0.00 -0.04 2.03 1.41 2dcyB1 PRO 90 HG3 -1.01 -0.00 -0.02 -0.04 2.03 0.95 2dcyB1 PRO 90 HD2 -0.88 0.09 0.13 -0.04 3.68 2.97 2dcyB1 PRO 90 HD3 -0.47 0.22 0.13 -0.04 3.65 3.50 2dcyB1 THR 91 H -0.66 0.23 0.18 -0.55 8.28 7.48 2dcyB1 THR 91 HA -1.69 0.12 0.44 -0.75 4.39 2.51 2dcyB1 THR 91 HB -0.99 -0.03 0.05 -0.04 4.32 3.31 2dcyB1 THR 91 HG23 -0.52 0.06 -0.29 -0.04 1.22 0.42 2dcyB1 GLY 92 H -1.24 0.19 -0.07 -0.55 8.43 6.76 2dcyB1 GLY 92 HA2 -0.26 0.11 0.59 -0.51 4.01 3.95 2dcyB1 GLY 92 HA3 -0.25 0.06 0.19 -0.51 4.01 3.51 2dcyB1 THR 93 H 0.03 0.72 0.32 -0.55 8.28 8.79 2dcyB1 THR 93 HA 0.07 0.05 0.62 -0.75 4.39 4.37 2dcyB1 THR 93 HB 0.04 -0.03 0.29 -0.04 4.32 4.58 2dcyB1 THR 93 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 2dcyB1 TYR 94 H 0.23 0.12 0.26 -0.55 8.29 8.36 2dcyB1 TYR 94 HA -0.01 0.13 0.54 -0.75 4.56 4.46 2dcyB1 TYR 94 HB2 0.13 0.01 0.14 -0.04 3.06 3.30 2dcyB1 TYR 94 HB3 0.02 -0.02 0.18 -0.04 2.98 3.11 2dcyB1 TYR 94 HD2 -0.17 0.01 -0.04 -0.04 7.15 6.90 2dcyB1 TYR 94 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.67 2dcyB1 LYS 95 H -0.72 0.63 0.44 -0.55 8.42 8.21 2dcyB1 LYS 95 HA -0.38 0.18 0.93 -0.75 4.32 4.29 2dcyB1 LYS 95 HB2 -0.59 -0.04 -0.03 -0.04 1.87 1.16 2dcyB1 LYS 95 HB3 -0.55 0.01 -0.01 -0.04 1.79 1.20 2dcyB1 LYS 95 HG2 -0.22 0.08 -0.17 -0.04 1.46 1.11 2dcyB1 LYS 95 HG3 -0.25 -0.03 -0.21 -0.04 1.46 0.93 2dcyB1 LYS 95 HD2 -0.14 0.09 -0.38 -0.04 1.69 1.22 2dcyB1 LYS 95 HD3 -0.08 -0.07 -0.15 -0.04 1.68 1.33 2dcyB1 LYS 95 HE2 -0.12 0.01 -0.06 -0.04 2.99 2.78 2dcyB1 LYS 95 HE3 -0.13 0.01 0.02 -0.04 2.99 2.86 2dcyB1 GLY 96 H -1.16 0.27 0.37 -0.55 8.43 7.35 2dcyB1 GLY 96 HA2 -0.37 0.03 0.34 -0.51 4.01 3.51 2dcyB1 GLY 96 HA3 -0.38 0.16 0.54 -0.51 4.01 3.81 2dcyB1 THR 97 H 0.02 0.24 0.23 -0.55 8.28 8.22 2dcyB1 THR 97 HA 0.04 0.30 1.07 -0.75 4.39 5.05 2dcyB1 THR 97 HB 0.09 0.01 0.07 -0.04 4.32 4.45 2dcyB1 THR 97 HG23 0.14 -0.01 -0.15 -0.04 1.22 1.16 2dcyB1 VAL 98 H 0.14 0.61 0.33 -0.55 8.24 8.77 2dcyB1 VAL 98 HA 0.03 0.12 0.66 -0.75 4.13 4.19 2dcyB1 VAL 98 HB 0.01 0.08 -0.07 -0.04 2.12 2.10 2dcyB1 VAL 98 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2dcyB1 VAL 98 HG23 -0.21 0.02 -0.20 -0.04 0.95 0.52 2dcyB1 LYS 99 H 0.01 0.19 0.15 -0.55 8.42 8.22 2dcyB1 LYS 99 HA 0.13 0.28 1.05 -0.75 4.32 5.03 2dcyB1 LYS 99 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 2dcyB1 LYS 99 HB3 0.04 0.00 0.01 -0.04 1.79 1.81 2dcyB1 LYS 99 HG2 0.05 0.04 -0.04 -0.04 1.46 1.48 2dcyB1 LYS 99 HG3 0.05 -0.07 -0.08 -0.04 1.46 1.32 2dcyB1 LYS 99 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2dcyB1 LYS 99 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2dcyB1 LYS 99 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2dcyB1 LYS 99 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2dcyB1 SER 100 H 0.22 0.68 0.27 -0.55 8.46 9.09 2dcyB1 SER 100 HA 0.00 0.04 0.50 -0.75 4.49 4.28 2dcyB1 SER 100 HB2 -0.30 0.09 -0.32 -0.04 3.95 3.38 2dcyB1 SER 100 HB3 -0.06 0.02 -0.12 -0.04 3.93 3.73 2dcyB1 ASP 101 H 0.04 0.14 0.15 -0.55 8.40 8.18 2dcyB1 ASP 101 HA 0.06 0.02 0.40 -0.75 4.63 4.36 2dcyB1 ASP 101 HB2 0.20 0.13 0.07 -0.04 2.71 3.06 2dcyB1 ASP 101 HB3 0.09 0.10 0.30 -0.04 2.70 3.15 2dcyB1 GLY 102 H 0.06 0.02 -0.21 -0.55 8.43 7.76 2dcyB1 GLY 102 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 2dcyB1 GLY 102 HA3 0.05 0.12 0.34 -0.51 4.01 4.01 2dcyB1 GLY 103 H 0.15 0.46 -0.38 -0.55 8.43 8.11 2dcyB1 GLY 103 HA2 0.00 0.18 0.95 -0.51 4.01 4.64 2dcyB1 GLY 103 HA3 -0.04 0.09 0.31 -0.51 4.01 3.85 2dcyB1 THR 104 H -0.06 0.21 0.24 -0.55 8.28 8.12 2dcyB1 THR 104 HA 0.13 0.21 0.93 -0.75 4.39 4.90 2dcyB1 THR 104 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 2dcyB1 THR 104 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 2dcyB1 TYR 105 H 0.30 0.67 0.32 -0.55 8.29 9.03 2dcyB1 TYR 105 HA 0.15 0.23 0.87 -0.75 4.56 5.05 2dcyB1 TYR 105 HB2 0.21 -0.02 -0.01 -0.04 3.06 3.20 2dcyB1 TYR 105 HB3 0.24 -0.01 -0.24 -0.04 2.98 2.93 2dcyB1 TYR 105 HD2 0.19 0.05 -0.37 -0.04 7.15 6.98 2dcyB1 TYR 105 HE2 0.17 0.14 -0.17 -0.04 6.85 6.95 2dcyB1 ASP 106 H 0.14 0.66 0.27 -0.55 8.40 8.93 2dcyB1 ASP 106 HA 0.02 0.17 0.93 -0.75 4.63 5.00 2dcyB1 ASP 106 HB2 -0.03 0.06 0.12 -0.04 2.71 2.81 2dcyB1 ASP 106 HB3 -0.42 0.02 0.04 -0.04 2.70 2.29 2dcyB1 ILE 107 H -0.31 0.68 0.39 -0.55 8.25 8.45 2dcyB1 ILE 107 HA 0.02 0.37 1.02 -0.75 4.18 4.84 2dcyB1 ILE 107 HB -0.35 -0.13 0.03 -0.04 1.89 1.41 2dcyB1 ILE 107 HG12 0.38 0.02 -0.16 -0.04 1.49 1.69 2dcyB1 ILE 107 HG13 0.08 -0.05 -0.36 -0.04 1.21 0.84 2dcyB1 ILE 107 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.64 2dcyB1 ILE 107 HD13 0.16 -0.01 -0.37 -0.04 0.88 0.62 2dcyB1 TYR 108 H 0.09 0.59 0.30 -0.55 8.29 8.72 2dcyB1 TYR 108 HA -0.08 0.37 0.88 -0.75 4.56 4.98 2dcyB1 TYR 108 HB2 -0.11 -0.03 -0.21 -0.04 3.06 2.66 2dcyB1 TYR 108 HB3 -0.12 -0.06 -0.19 -0.04 2.98 2.57 2dcyB1 TYR 108 HD2 -0.06 0.06 -0.47 -0.04 7.15 6.63 2dcyB1 TYR 108 HE2 -0.03 0.07 -0.07 -0.04 6.85 6.78 2dcyB1 THR 109 H 0.10 0.50 0.29 -0.55 8.28 8.62 2dcyB1 THR 109 HA 0.27 0.34 0.82 -0.75 4.39 5.07 2dcyB1 THR 109 HB 0.12 0.05 0.12 -0.04 4.32 4.57 2dcyB1 THR 109 HG23 -0.09 0.00 -0.06 -0.04 1.22 1.03 2dcyB1 THR 110 H 0.26 0.61 0.33 -0.55 8.28 8.93 2dcyB1 THR 110 HA 0.06 0.11 0.63 -0.75 4.39 4.43 2dcyB1 THR 110 HB 0.08 0.04 0.08 -0.04 4.32 4.48 2dcyB1 THR 110 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.93 2dcyB1 THR 111 H 0.01 0.24 0.19 -0.55 8.28 8.17 2dcyB1 THR 111 HA -0.07 0.24 1.06 -0.75 4.39 4.86 2dcyB1 THR 111 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 2dcyB1 THR 111 HG23 0.00 0.00 -0.16 -0.04 1.22 1.02 2dcyB1 ARG 112 H -0.44 0.58 0.29 -0.55 8.46 8.33 2dcyB1 ARG 112 HA -0.15 0.16 0.85 -0.75 4.34 4.45 2dcyB1 ARG 112 HB2 -1.74 -0.03 -0.00 -0.04 1.90 0.09 2dcyB1 ARG 112 HB3 -0.36 0.02 -0.06 -0.04 1.80 1.36 2dcyB1 ARG 112 HG2 -0.20 -0.08 -0.33 -0.04 1.67 1.02 2dcyB1 ARG 112 HG3 -0.21 0.01 -0.14 -0.04 1.67 1.29 2dcyB1 ARG 112 HD2 0.07 -0.02 -0.11 -0.04 3.22 3.13 2dcyB1 ARG 112 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 2dcyB1 TYR 113 H 0.01 0.29 0.06 -0.55 8.29 8.10 2dcyB1 TYR 113 HA -0.07 0.06 0.88 -0.75 4.56 4.67 2dcyB1 TYR 113 HB2 -0.07 0.00 -0.26 -0.04 3.06 2.69 2dcyB1 TYR 113 HB3 -0.05 0.03 0.05 -0.04 2.98 2.97 2dcyB1 TYR 113 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 2dcyB1 TYR 113 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 2dcyB1 ASN 114 H -0.40 0.11 -0.12 -0.55 8.53 7.56 2dcyB1 ASN 114 HA -0.13 -0.08 0.11 -0.75 4.76 3.90 2dcyB1 ASN 114 HB2 0.02 0.12 -0.03 -0.04 2.88 2.94 2dcyB1 ASN 114 HB3 -0.02 0.00 0.20 -0.04 2.79 2.94 2dcyB1 ASN 114 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 2dcyB1 ASN 114 HD22 0.10 0.02 -0.06 -0.04 7.74 7.76 2dcyB1 ALA 115 H 0.02 0.53 0.08 -0.55 8.40 8.48 2dcyB1 ALA 115 HA 0.08 0.23 0.79 -0.75 4.34 4.68 2dcyB1 ALA 115 HB3 0.07 0.00 -0.15 -0.04 1.41 1.29 2dcyB1 PRO 116 HA 0.02 0.22 0.60 -0.51 4.44 4.78 2dcyB1 PRO 116 HB2 -0.08 -0.02 -0.05 -0.04 2.28 2.09 2dcyB1 PRO 116 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 2dcyB1 PRO 116 HG2 0.08 -0.03 0.06 -0.04 2.03 2.11 2dcyB1 PRO 116 HG3 0.17 0.02 0.09 -0.04 2.03 2.26 2dcyB1 PRO 116 HD2 0.13 0.04 0.22 -0.04 3.68 4.03 2dcyB1 PRO 116 HD3 0.11 0.23 0.23 -0.04 3.65 4.18 2dcyB1 SER 117 H -0.14 0.67 0.29 -0.55 8.46 8.73 2dcyB1 SER 117 HA -0.34 0.15 0.43 -0.75 4.49 3.97 2dcyB1 SER 117 HB2 -1.00 -0.06 0.04 -0.04 3.95 2.89 2dcyB1 SER 117 HB3 -0.40 0.17 -0.34 -0.04 3.93 3.32 2dcyB1 ILE 118 H -1.86 0.19 0.05 -0.55 8.25 6.08 2dcyB1 ILE 118 HA -0.53 0.14 0.52 -0.75 4.18 3.56 2dcyB1 ILE 118 HB -0.54 0.04 0.08 -0.04 1.89 1.44 2dcyB1 ILE 118 HG12 -1.79 -0.03 0.02 -0.04 1.49 -0.35 2dcyB1 ILE 118 HG13 -0.67 0.02 -0.20 -0.04 1.21 0.31 2dcyB1 ILE 118 HG23 -1.27 0.00 -0.01 -0.04 0.93 -0.38 2dcyB1 ILE 118 HD13 -0.55 0.02 -0.11 -0.04 0.88 0.20 2dcyB1 ASP 119 H -0.45 0.00 -0.48 -0.55 8.40 6.93 2dcyB1 ASP 119 HA -0.20 0.24 0.86 -0.75 4.63 4.77 2dcyB1 ASP 119 HB2 -0.19 -0.03 -0.08 -0.04 2.71 2.38 2dcyB1 ASP 119 HB3 -0.12 0.02 0.06 -0.04 2.70 2.63 2dcyB1 GLY 120 H -0.20 0.38 -0.21 -0.55 8.43 7.86 2dcyB1 GLY 120 HA2 -0.08 0.07 0.15 -0.51 4.01 3.64 2dcyB1 GLY 120 HA3 -0.07 0.19 0.77 -0.51 4.01 4.39 2dcyB1 ASP 121 H -0.02 0.17 0.09 -0.55 8.40 8.09 2dcyB1 ASP 121 HA 0.01 0.09 0.40 -0.75 4.63 4.38 2dcyB1 ASP 121 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 2dcyB1 ASP 121 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 2dcyB1 ARG 122 H -0.01 0.07 -0.33 -0.55 8.46 7.64 2dcyB1 ARG 122 HA 0.01 0.20 0.45 -0.75 4.34 4.24 2dcyB1 ARG 122 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.86 2dcyB1 ARG 122 HB3 -0.03 -0.00 -0.01 -0.04 1.80 1.71 2dcyB1 ARG 122 HG2 0.01 -0.12 -0.46 -0.04 1.67 1.06 2dcyB1 ARG 122 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.53 2dcyB1 ARG 122 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2dcyB1 ARG 122 HD3 0.03 0.25 -0.15 -0.04 3.22 3.31 2dcyB1 THR 123 H 0.05 0.60 0.03 -0.55 8.28 8.41 2dcyB1 THR 123 HA -0.03 0.18 0.83 -0.75 4.39 4.63 2dcyB1 THR 123 HB 0.06 -0.01 -0.05 -0.04 4.32 4.28 2dcyB1 THR 123 HG23 -0.04 -0.04 -0.57 -0.04 1.22 0.53 2dcyB1 THR 124 H 0.04 0.25 0.16 -0.55 8.28 8.19 2dcyB1 THR 124 HA -0.10 0.36 1.03 -0.75 4.39 4.93 2dcyB1 THR 124 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 2dcyB1 THR 124 HG23 0.07 0.03 -0.02 -0.04 1.22 1.26 2dcyB1 PHE 125 H -0.32 0.64 0.36 -0.55 8.34 8.46 2dcyB1 PHE 125 HA -0.01 0.10 0.63 -0.75 4.62 4.59 2dcyB1 PHE 125 HB2 0.01 0.17 0.03 -0.04 3.15 3.32 2dcyB1 PHE 125 HB3 0.03 0.02 -0.21 -0.04 3.06 2.86 2dcyB1 PHE 125 HD2 -0.03 0.03 -0.51 -0.04 7.28 6.73 2dcyB1 PHE 125 HE2 -0.01 0.06 -0.35 -0.04 7.38 7.04 2dcyB1 PHE 125 HZ 0.15 0.11 -0.14 -0.04 7.32 7.40 2dcyB1 THR 126 H 0.08 0.31 0.28 -0.55 8.28 8.40 2dcyB1 THR 126 HA -0.03 0.20 1.18 -0.75 4.39 4.99 2dcyB1 THR 126 HB -0.11 -0.02 0.07 -0.04 4.32 4.22 2dcyB1 THR 126 HG23 0.13 0.04 -0.01 -0.04 1.22 1.34 2dcyB1 GLN 127 H 0.02 0.73 0.35 -0.55 8.47 9.03 2dcyB1 GLN 127 HA -0.26 0.40 1.00 -0.75 4.36 4.75 2dcyB1 GLN 127 HB2 0.24 -0.13 0.02 -0.04 2.15 2.24 2dcyB1 GLN 127 HB3 -0.43 0.06 -0.07 -0.04 2.02 1.54 2dcyB1 GLN 127 HG2 0.06 0.02 -0.10 -0.04 2.40 2.34 2dcyB1 GLN 127 HG3 0.01 -0.07 -0.28 -0.04 2.39 2.02 2dcyB1 GLN 127 HE21 0.30 -0.01 -0.15 -0.04 6.97 7.08 2dcyB1 GLN 127 HE22 0.23 0.00 -0.15 -0.04 7.69 7.74 2dcyB1 TYR 128 H -0.37 0.46 0.26 -0.55 8.29 8.09 2dcyB1 TYR 128 HA -0.33 0.26 1.03 -0.75 4.56 4.76 2dcyB1 TYR 128 HB2 -0.76 -0.10 0.05 -0.04 3.06 2.21 2dcyB1 TYR 128 HB3 -1.70 0.04 -0.07 -0.04 2.98 1.21 2dcyB1 TYR 128 HD2 -0.25 0.03 -0.28 -0.04 7.15 6.60 2dcyB1 TYR 128 HE2 -0.05 -0.00 -0.47 -0.04 6.85 6.29 2dcyB1 TRP 129 H -0.01 0.67 0.31 -0.55 7.97 8.39 2dcyB1 TRP 129 HA 0.16 0.21 1.01 -0.75 4.62 5.25 2dcyB1 TRP 129 HB2 0.15 -0.11 -0.07 -0.04 3.23 3.16 2dcyB1 TRP 129 HB3 0.10 0.05 -0.24 -0.04 3.23 3.09 2dcyB1 TRP 129 HD1 -0.01 0.11 -0.55 -0.04 7.22 6.73 2dcyB1 TRP 129 HE1 -0.06 -0.05 -0.30 -0.04 10.20 9.74 2dcyB1 TRP 129 HE3 -0.26 0.03 -0.18 -0.04 7.59 7.14 2dcyB1 TRP 129 HZ2 -0.18 -0.01 -0.20 -0.04 7.44 7.01 2dcyB1 TRP 129 HZ3 -1.08 -0.01 -0.15 -0.04 7.13 5.84 2dcyB1 TRP 129 HH2 -0.55 -0.02 -0.17 -0.04 7.19 6.41 2dcyB1 SER 130 H 0.58 0.63 0.31 -0.55 8.46 9.44 2dcyB1 SER 130 HA 0.43 0.31 0.68 -0.75 4.49 5.16 2dcyB1 SER 130 HB2 0.21 -0.06 0.21 -0.04 3.95 4.27 2dcyB1 SER 130 HB3 0.26 -0.02 -0.09 -0.04 3.93 4.04 2dcyB1 VAL 131 H 0.34 0.75 0.17 -0.55 8.24 8.95 2dcyB1 VAL 131 HA 0.33 0.11 1.02 -0.75 4.13 4.83 2dcyB1 VAL 131 HB 0.22 -0.04 0.06 -0.04 2.12 2.32 2dcyB1 VAL 131 HG13 -0.28 0.08 -0.09 -0.04 0.97 0.63 2dcyB1 VAL 131 HG23 0.13 0.03 -0.27 -0.04 0.95 0.79 2dcyB1 ARG 132 H 0.34 0.60 0.23 -0.55 8.46 9.08 2dcyB1 ARG 132 HA -0.42 0.01 0.45 -0.75 4.34 3.62 2dcyB1 ARG 132 HB2 0.02 0.07 0.29 -0.04 1.90 2.24 2dcyB1 ARG 132 HB3 0.22 0.12 0.06 -0.04 1.80 2.15 2dcyB1 ARG 132 HG2 -0.18 -0.08 0.19 -0.04 1.67 1.56 2dcyB1 ARG 132 HG3 -0.94 -0.11 0.03 -0.04 1.67 0.61 2dcyB1 ARG 132 HD2 -0.02 -0.08 0.14 -0.04 3.22 3.23 2dcyB1 ARG 132 HD3 -0.01 0.15 0.17 -0.04 3.22 3.49 2dcyB1 GLN 133 H -0.04 0.51 0.45 -0.55 8.47 8.84 2dcyB1 GLN 133 HA 0.09 0.08 0.37 -0.75 4.36 4.15 2dcyB1 GLN 133 HB2 0.04 -0.04 0.18 -0.04 2.15 2.30 2dcyB1 GLN 133 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 2dcyB1 GLN 133 HG2 0.06 -0.00 -0.01 -0.04 2.40 2.40 2dcyB1 GLN 133 HG3 0.05 0.09 -0.12 -0.04 2.39 2.36 2dcyB1 GLN 133 HE21 0.05 -0.02 -0.09 -0.04 6.97 6.87 2dcyB1 GLN 133 HE22 0.07 0.00 -0.13 -0.04 7.69 7.59 2dcyB1 SER 134 H 0.11 0.17 0.01 -0.55 8.46 8.21 2dcyB1 SER 134 HA 0.28 0.14 0.69 -0.75 4.49 4.85 2dcyB1 SER 134 HB2 0.05 -0.00 0.10 -0.04 3.95 4.06 2dcyB1 SER 134 HB3 0.09 0.00 -0.03 -0.04 3.93 3.94 2dcyB1 LYS 135 H -0.18 0.08 0.11 -0.55 8.42 7.88 2dcyB1 LYS 135 HA -0.51 0.14 0.40 -0.75 4.32 3.59 2dcyB1 LYS 135 HB2 -0.26 -0.04 0.11 -0.04 1.87 1.64 2dcyB1 LYS 135 HB3 -0.34 0.08 0.07 -0.04 1.79 1.55 2dcyB1 LYS 135 HG2 -2.19 -0.06 0.07 -0.04 1.46 -0.77 2dcyB1 LYS 135 HG3 -0.87 -0.03 0.08 -0.04 1.46 0.59 2dcyB1 LYS 135 HD2 -0.27 -0.04 0.06 -0.04 1.69 1.40 2dcyB1 LYS 135 HD3 -0.33 0.03 0.12 -0.04 1.68 1.46 2dcyB1 LYS 135 HE2 -1.51 -0.13 -0.12 -0.04 2.99 1.20 2dcyB1 LYS 135 HE3 -0.40 -0.05 -0.03 -0.04 2.99 2.47 2dcyB1 ARG 136 H -0.08 0.65 0.43 -0.55 8.46 8.91 2dcyB1 ARG 136 HA -0.00 0.08 0.64 -0.75 4.34 4.30 2dcyB1 ARG 136 HB2 0.06 0.04 0.26 -0.04 1.90 2.22 2dcyB1 ARG 136 HB3 0.06 -0.10 0.06 -0.04 1.80 1.77 2dcyB1 ARG 136 HG2 0.04 0.18 0.02 -0.04 1.67 1.87 2dcyB1 ARG 136 HG3 0.05 -0.02 0.12 -0.04 1.67 1.78 2dcyB1 ARG 136 HD2 0.18 -0.04 0.06 -0.04 3.22 3.37 2dcyB1 ARG 136 HD3 0.17 -0.08 0.01 -0.04 3.22 3.28 2dcyB1 PRO 137 HA 0.04 0.01 0.55 -0.51 4.44 4.52 2dcyB1 PRO 137 HB2 0.03 -0.02 0.04 -0.04 2.28 2.28 2dcyB1 PRO 137 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2dcyB1 PRO 137 HG2 0.02 -0.00 0.11 -0.04 2.03 2.11 2dcyB1 PRO 137 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2dcyB1 PRO 137 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 2dcyB1 PRO 137 HD3 0.00 0.27 0.33 -0.04 3.65 4.21 2dcyB1 THR 138 H 0.09 0.15 0.24 -0.55 8.28 8.21 2dcyB1 THR 138 HA 0.09 0.17 1.00 -0.75 4.39 4.89 2dcyB1 THR 138 HB 0.19 0.11 0.13 -0.04 4.32 4.70 2dcyB1 THR 138 HG23 0.12 0.03 -0.04 -0.04 1.22 1.28 2dcyB1 GLY 139 H 0.10 0.06 0.13 -0.55 8.43 8.17 2dcyB1 GLY 139 HA2 0.10 0.03 0.20 -0.51 4.01 3.83 2dcyB1 GLY 139 HA3 0.08 0.19 0.81 -0.51 4.01 4.58 2dcyB1 SER 140 H 0.04 0.15 -0.13 -0.55 8.46 7.98 2dcyB1 SER 140 HA 0.06 0.17 0.82 -0.75 4.49 4.78 2dcyB1 SER 140 HB2 0.02 0.05 -0.04 -0.04 3.95 3.94 2dcyB1 SER 140 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 2dcyB1 ASN 141 H 0.08 0.08 0.13 -0.55 8.53 8.27 2dcyB1 ASN 141 HA 0.11 0.15 0.59 -0.75 4.76 4.86 2dcyB1 ASN 141 HB2 0.13 -0.03 0.13 -0.04 2.88 3.07 2dcyB1 ASN 141 HB3 0.24 0.03 0.02 -0.04 2.79 3.04 2dcyB1 ASN 141 HD21 0.13 -0.00 -0.01 -0.04 7.03 7.10 2dcyB1 ASN 141 HD22 0.23 0.00 0.00 -0.04 7.74 7.93 2dcyB1 ALA 142 H -0.34 0.62 0.49 -0.55 8.40 8.63 2dcyB1 ALA 142 HA -0.15 0.13 0.85 -0.75 4.34 4.41 2dcyB1 ALA 142 HB3 -0.66 0.02 0.04 -0.04 1.41 0.77 2dcyB1 THR 143 H -0.06 0.25 0.23 -0.55 8.28 8.15 2dcyB1 THR 143 HA -0.10 0.36 1.07 -0.75 4.39 4.97 2dcyB1 THR 143 HB -0.01 -0.05 0.08 -0.04 4.32 4.31 2dcyB1 THR 143 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.92 2dcyB1 ILE 144 H 0.05 0.82 0.28 -0.55 8.25 8.85 2dcyB1 ILE 144 HA 0.13 0.14 0.71 -0.75 4.18 4.40 2dcyB1 ILE 144 HB 0.09 -0.01 0.18 -0.04 1.89 2.10 2dcyB1 ILE 144 HG12 0.18 0.06 -0.01 -0.04 1.49 1.68 2dcyB1 ILE 144 HG13 0.28 0.00 -0.28 -0.04 1.21 1.17 2dcyB1 ILE 144 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 2dcyB1 ILE 144 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.90 2dcyB1 THR 145 H 0.08 0.21 -0.06 -0.55 8.28 7.95 2dcyB1 THR 145 HA 0.02 0.14 0.74 -0.75 4.39 4.54 2dcyB1 THR 145 HB -0.02 -0.04 0.22 -0.04 4.32 4.44 2dcyB1 THR 145 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.14 2dcyB1 PHE 146 H 0.13 0.61 0.17 -0.55 8.34 8.70 2dcyB1 PHE 146 HA -0.04 -0.02 0.18 -0.75 4.62 3.98 2dcyB1 PHE 146 HB2 -0.09 0.01 0.03 -0.04 3.15 3.06 2dcyB1 PHE 146 HB3 -0.15 0.15 0.00 -0.04 3.06 3.02 2dcyB1 PHE 146 HD2 -0.25 0.03 -0.05 -0.04 7.28 6.97 2dcyB1 PHE 146 HE2 -0.22 0.02 -0.21 -0.04 7.38 6.92 2dcyB1 PHE 146 HZ -0.90 0.02 -0.21 -0.04 7.32 6.19 2dcyB1 SER 147 H -0.05 0.12 -0.33 -0.55 8.46 7.66 2dcyB1 SER 147 HA -0.31 0.26 0.41 -0.75 4.49 4.10 2dcyB1 SER 147 HB2 -0.11 0.00 0.02 -0.04 3.95 3.83 2dcyB1 SER 147 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 2dcyB1 ASN 148 H -0.17 0.36 -0.29 -0.55 8.53 7.88 2dcyB1 ASN 148 HA -0.23 0.07 0.51 -0.75 4.76 4.36 2dcyB1 ASN 148 HB2 -0.32 0.10 0.10 -0.04 2.88 2.72 2dcyB1 ASN 148 HB3 -0.31 0.06 0.00 -0.04 2.79 2.50 2dcyB1 ASN 148 HD21 -0.07 -0.02 0.08 -0.04 7.03 6.98 2dcyB1 ASN 148 HD22 -0.10 -0.07 0.13 -0.04 7.74 7.66 2dcyB1 HIS 149 H -0.40 0.26 -0.22 -0.55 8.41 7.51 2dcyB1 HIS 149 HA -0.62 0.05 0.48 -0.75 4.63 3.79 2dcyB1 HIS 149 HB2 -0.77 0.12 0.09 -0.04 3.26 2.67 2dcyB1 HIS 149 HB3 -1.35 0.01 -0.06 -0.04 3.20 1.76 2dcyB1 HIS 149 HD2 -0.16 0.05 -0.21 -0.04 6.97 6.61 2dcyB1 HIS 149 HE1 -1.51 0.03 -0.17 -0.04 7.75 6.05 2dcyB1 VAL 150 H -0.87 0.59 -0.02 -0.55 8.24 7.38 2dcyB1 VAL 150 HA -0.55 0.02 0.26 -0.75 4.13 3.10 2dcyB1 VAL 150 HB -0.47 0.09 0.17 -0.04 2.12 1.87 2dcyB1 VAL 150 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 2dcyB1 VAL 150 HG23 -1.14 0.01 -0.00 -0.04 0.95 -0.22 2dcyB1 ASN 151 H -0.32 0.51 -0.28 -0.55 8.53 7.90 2dcyB1 ASN 151 HA -0.11 0.02 0.26 -0.75 4.76 4.18 2dcyB1 ASN 151 HB2 -0.18 0.08 0.17 -0.04 2.88 2.91 2dcyB1 ASN 151 HB3 -0.12 -0.04 0.02 -0.04 2.79 2.62 2dcyB1 ASN 151 HD21 -0.11 -0.07 -0.04 -0.04 7.03 6.77 2dcyB1 ASN 151 HD22 -0.12 -0.04 -0.03 -0.04 7.74 7.51 2dcyB1 ALA 152 H -0.25 0.50 -0.14 -0.55 8.40 7.96 2dcyB1 ALA 152 HA -0.05 -0.00 0.38 -0.75 4.34 3.91 2dcyB1 ALA 152 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 2dcyB1 TRP 153 H -0.10 0.72 -0.14 -0.55 7.97 7.91 2dcyB1 TRP 153 HA -0.03 -0.03 0.37 -0.75 4.62 4.18 2dcyB1 TRP 153 HB2 -0.11 0.12 0.08 -0.04 3.23 3.28 2dcyB1 TRP 153 HB3 -0.25 0.02 -0.04 -0.04 3.23 2.92 2dcyB1 TRP 153 HD1 -0.02 -0.06 -0.17 -0.04 7.22 6.93 2dcyB1 TRP 153 HE1 0.11 -0.01 -0.22 -0.04 10.20 10.04 2dcyB1 TRP 153 HE3 0.05 0.06 -0.19 -0.04 7.59 7.47 2dcyB1 TRP 153 HZ2 0.15 0.03 -0.19 -0.04 7.44 7.39 2dcyB1 TRP 153 HZ3 0.02 -0.03 -0.22 -0.04 7.13 6.86 2dcyB1 TRP 153 HH2 0.31 -0.06 -0.27 -0.04 7.19 7.13 2dcyB1 LYS 154 H 0.06 0.61 -0.13 -0.55 8.42 8.42 2dcyB1 LYS 154 HA 0.04 0.00 0.21 -0.75 4.32 3.81 2dcyB1 LYS 154 HB2 0.01 0.09 0.10 -0.04 1.87 2.03 2dcyB1 LYS 154 HB3 -0.03 0.13 0.09 -0.04 1.79 1.94 2dcyB1 LYS 154 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 2dcyB1 LYS 154 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 2dcyB1 LYS 154 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2dcyB1 LYS 154 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2dcyB1 LYS 154 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2dcyB1 LYS 154 HE3 0.03 0.07 -0.03 -0.04 2.99 3.02 2dcyB1 SER 155 H -0.05 0.43 -0.34 -0.55 8.46 7.96 2dcyB1 SER 155 HA -0.11 -0.00 0.36 -0.75 4.49 3.98 2dcyB1 SER 155 HB2 -0.20 -0.09 0.13 -0.04 3.95 3.75 2dcyB1 SER 155 HB3 -0.14 0.04 0.14 -0.04 3.93 3.93 2dcyB1 HIS 156 H -0.01 0.44 -0.45 -0.55 8.41 7.85 2dcyB1 HIS 156 HA -0.05 0.12 0.75 -0.75 4.63 4.70 2dcyB1 HIS 156 HB2 -0.07 0.06 0.08 -0.04 3.26 3.29 2dcyB1 HIS 156 HB3 -0.10 -0.05 0.14 -0.04 3.20 3.15 2dcyB1 HIS 156 HD2 -0.07 0.02 0.03 -0.04 6.97 6.90 2dcyB1 HIS 156 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.58 2dcyB1 GLY 157 H -0.02 0.51 -0.41 -0.55 8.43 7.96 2dcyB1 GLY 157 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 2dcyB1 GLY 157 HA3 -0.00 0.02 0.46 -0.51 4.01 3.98 2dcyB1 MET 158 H -0.03 0.51 -0.32 -0.55 8.47 8.08 2dcyB1 MET 158 HA -0.14 0.09 0.52 -0.75 4.52 4.23 2dcyB1 MET 158 HB2 -0.28 -0.00 0.01 -0.04 2.15 1.84 2dcyB1 MET 158 HB3 -1.51 -0.07 -0.12 -0.04 2.03 0.28 2dcyB1 MET 158 HG2 -0.55 -0.04 -0.12 -0.04 2.63 1.88 2dcyB1 MET 158 HG3 -0.21 0.13 -0.25 -0.04 2.56 2.19 2dcyB1 MET 158 HE3 -1.19 -0.01 -0.05 -0.04 2.10 0.81 2dcyB1 ASN 159 H 0.11 0.26 0.09 -0.55 8.53 8.44 2dcyB1 ASN 159 HA 0.13 0.09 0.69 -0.75 4.76 4.91 2dcyB1 ASN 159 HB2 0.07 -0.02 0.03 -0.04 2.88 2.93 2dcyB1 ASN 159 HB3 0.07 0.08 -0.03 -0.04 2.79 2.87 2dcyB1 ASN 159 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.89 2dcyB1 ASN 159 HD22 0.04 0.04 -0.04 -0.04 7.74 7.74 2dcyB1 LEU 160 H 0.16 0.10 0.07 -0.55 8.37 8.16 2dcyB1 LEU 160 HA 0.01 0.08 0.52 -0.75 4.35 4.20 2dcyB1 LEU 160 HB2 0.12 -0.01 0.00 -0.04 1.64 1.71 2dcyB1 LEU 160 HB3 -0.30 0.03 -0.04 -0.04 1.64 1.29 2dcyB1 LEU 160 HG 0.43 0.03 -0.21 -0.04 1.64 1.85 2dcyB1 LEU 160 HD13 0.25 -0.01 -0.12 -0.04 0.93 1.01 2dcyB1 LEU 160 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 2dcyB1 GLY 161 H -0.29 0.02 -0.01 -0.55 8.43 7.61 2dcyB1 GLY 161 HA2 -0.10 0.20 0.16 -0.51 4.01 3.76 2dcyB1 GLY 161 HA3 -0.23 0.16 -0.09 -0.51 4.01 3.33 2dcyB1 SER 162 H -0.07 0.42 0.24 -0.55 8.46 8.50 2dcyB1 SER 162 HA 0.12 0.14 0.61 -0.75 4.49 4.61 2dcyB1 SER 162 HB2 0.07 -0.06 0.11 -0.04 3.95 4.04 2dcyB1 SER 162 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 2dcyB1 ASN 163 H -0.16 0.47 -0.10 -0.55 8.53 8.19 2dcyB1 ASN 163 HA 0.08 0.13 0.81 -0.75 4.76 5.03 2dcyB1 ASN 163 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.76 2dcyB1 ASN 163 HB3 -0.08 -0.08 -0.01 -0.04 2.79 2.59 2dcyB1 ASN 163 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.89 2dcyB1 ASN 163 HD22 -0.05 -0.06 -0.09 -0.04 7.74 7.50 2dcyB1 TRP 164 H 0.31 0.19 0.12 -0.55 7.97 8.04 2dcyB1 TRP 164 HA -0.01 0.09 0.67 -0.75 4.62 4.62 2dcyB1 TRP 164 HB2 -0.02 -0.05 0.15 -0.04 3.23 3.27 2dcyB1 TRP 164 HB3 -0.02 0.08 0.03 -0.04 3.23 3.28 2dcyB1 TRP 164 HD1 -0.02 0.08 -0.15 -0.04 7.22 7.09 2dcyB1 TRP 164 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.09 2dcyB1 TRP 164 HE3 0.04 0.05 -0.24 -0.04 7.59 7.39 2dcyB1 TRP 164 HZ2 -0.04 0.01 -0.12 -0.04 7.44 7.26 2dcyB1 TRP 164 HZ3 0.08 -0.03 -0.31 -0.04 7.13 6.83 2dcyB1 TRP 164 HH2 -0.01 -0.03 -0.22 -0.04 7.19 6.89 2dcyB1 ALA 165 H -0.03 0.45 0.23 -0.55 8.40 8.50 2dcyB1 ALA 165 HA 0.02 0.19 0.86 -0.75 4.34 4.66 2dcyB1 ALA 165 HB3 -0.18 -0.04 0.09 -0.04 1.41 1.24 2dcyB1 TYR 166 H -0.34 -0.01 0.17 -0.55 8.29 7.56 2dcyB1 TYR 166 HA -0.12 0.28 0.23 -0.75 4.56 4.20 2dcyB1 TYR 166 HB2 -0.93 -0.04 -0.02 -0.04 3.06 2.04 2dcyB1 TYR 166 HB3 -0.91 0.01 0.10 -0.04 2.98 2.14 2dcyB1 TYR 166 HD2 -0.20 0.03 -0.17 -0.04 7.15 6.76 2dcyB1 TYR 166 HE2 0.03 0.01 -0.14 -0.04 6.85 6.70 2dcyB1 GLN 167 H 0.13 0.41 0.11 -0.55 8.47 8.57 2dcyB1 GLN 167 HA -0.04 0.23 0.87 -0.75 4.36 4.67 2dcyB1 GLN 167 HB2 0.18 0.07 -0.21 -0.04 2.15 2.16 2dcyB1 GLN 167 HB3 0.25 -0.04 0.07 -0.04 2.02 2.26 2dcyB1 GLN 167 HG2 0.16 -0.01 -0.18 -0.04 2.40 2.32 2dcyB1 GLN 167 HG3 0.03 0.03 -0.08 -0.04 2.39 2.34 2dcyB1 GLN 167 HE21 -0.10 0.38 0.06 -0.04 6.97 7.27 2dcyB1 GLN 167 HE22 -0.26 0.01 -0.11 -0.04 7.69 7.29 2dcyB1 VAL 168 H 0.05 0.79 0.34 -0.55 8.24 8.87 2dcyB1 VAL 168 HA 0.09 0.16 0.78 -0.75 4.13 4.40 2dcyB1 VAL 168 HB 0.03 0.00 -0.52 -0.04 2.12 1.60 2dcyB1 VAL 168 HG13 0.15 -0.04 -0.56 -0.04 0.97 0.48 2dcyB1 VAL 168 HG23 0.17 0.02 -0.33 -0.04 0.95 0.77 2dcyB1 MET 169 H 0.06 0.71 0.29 -0.55 8.47 8.99 2dcyB1 MET 169 HA 0.02 0.10 0.87 -0.75 4.52 4.75 2dcyB1 MET 169 HB2 0.09 -0.01 0.08 -0.04 2.15 2.27 2dcyB1 MET 169 HB3 0.14 0.01 0.19 -0.04 2.03 2.33 2dcyB1 MET 169 HG2 -0.26 -0.02 -0.11 -0.04 2.63 2.20 2dcyB1 MET 169 HG3 -0.15 0.04 -0.24 -0.04 2.56 2.16 2dcyB1 MET 169 HE3 -0.82 -0.00 -0.20 -0.04 2.10 1.04 2dcyB1 ALA 170 H 0.02 0.77 0.27 -0.55 8.40 8.91 2dcyB1 ALA 170 HA 0.06 0.21 0.89 -0.75 4.34 4.75 2dcyB1 ALA 170 HB3 -0.04 -0.01 -0.20 -0.04 1.41 1.12 2dcyB1 THR 171 H 0.11 0.72 0.36 -0.55 8.28 8.91 2dcyB1 THR 171 HA 0.17 0.33 0.88 -0.75 4.39 5.02 2dcyB1 THR 171 HB 0.27 -0.05 0.13 -0.04 4.32 4.62 2dcyB1 THR 171 HG23 0.16 -0.01 -0.25 -0.04 1.22 1.08 2dcyB1 GLU 172 H 0.04 0.59 0.27 -0.55 8.60 8.95 2dcyB1 GLU 172 HA -0.56 0.26 1.02 -0.75 4.29 4.26 2dcyB1 GLU 172 HB2 -0.09 -0.02 -0.03 -0.04 2.09 1.91 2dcyB1 GLU 172 HB3 0.08 -0.06 0.04 -0.04 1.99 2.01 2dcyB1 GLU 172 HG2 -0.37 -0.08 -0.28 -0.04 2.34 1.57 2dcyB1 GLU 172 HG3 -0.30 0.25 0.15 -0.04 2.34 2.40 2dcyB1 GLY 173 H -1.52 0.49 0.28 -0.55 8.43 7.13 2dcyB1 GLY 173 HA2 -0.30 0.17 0.74 -0.51 4.01 4.11 2dcyB1 GLY 173 HA3 -0.61 -0.00 0.26 -0.51 4.01 3.15 2dcyB1 TYR 174 H 0.06 0.62 0.10 -0.55 8.29 8.53 2dcyB1 TYR 174 HA -0.01 0.27 0.67 -0.75 4.56 4.74 2dcyB1 TYR 174 HB2 -0.09 0.00 -0.12 -0.04 3.06 2.81 2dcyB1 TYR 174 HB3 -0.07 -0.03 0.01 -0.04 2.98 2.85 2dcyB1 TYR 174 HD2 -0.02 -0.04 -0.14 -0.04 7.15 6.92 2dcyB1 TYR 174 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.72 2dcyB1 GLN 175 H -0.25 0.50 -0.12 -0.55 8.47 8.05 2dcyB1 GLN 175 HA -0.14 0.39 0.32 -0.75 4.36 4.17 2dcyB1 GLN 175 HB2 -0.54 0.02 -0.14 -0.04 2.15 1.45 2dcyB1 GLN 175 HB3 -0.22 -0.02 0.17 -0.04 2.02 1.90 2dcyB1 GLN 175 HG2 -0.37 0.23 0.14 -0.04 2.40 2.36 2dcyB1 GLN 175 HG3 -1.56 -0.11 -0.08 -0.04 2.39 0.60 2dcyB1 GLN 175 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2dcyB1 GLN 175 HE22 -0.11 -0.01 0.03 -0.04 7.69 7.56 2dcyB1 SER 176 H 0.20 0.08 -0.09 -0.55 8.46 8.11 2dcyB1 SER 176 HA 0.09 0.21 0.89 -0.75 4.49 4.92 2dcyB1 SER 176 HB2 0.24 0.14 0.01 -0.04 3.95 4.29 2dcyB1 SER 176 HB3 0.19 -0.01 -0.23 -0.04 3.93 3.84 2dcyB1 SER 177 H 0.00 0.62 0.30 -0.55 8.46 8.84 2dcyB1 SER 177 HA -0.38 0.13 0.54 -0.75 4.49 4.02 2dcyB1 SER 177 HB2 -0.21 0.03 0.13 -0.04 3.95 3.86 2dcyB1 SER 177 HB3 -0.30 0.15 0.34 -0.04 3.93 4.08 2dcyB1 GLY 178 H -1.14 0.63 0.37 -0.55 8.43 7.75 2dcyB1 GLY 178 HA2 -0.75 0.13 0.38 -0.51 4.01 3.25 2dcyB1 GLY 178 HA3 -1.71 0.03 0.68 -0.51 4.01 2.49 2dcyB1 SER 179 H -0.59 0.55 0.16 -0.55 8.46 8.04 2dcyB1 SER 179 HA -0.00 0.33 0.70 -0.75 4.49 4.76 2dcyB1 SER 179 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 2dcyB1 SER 179 HB3 -0.16 -0.01 -0.01 -0.04 3.93 3.71 2dcyB1 SER 180 H 0.36 0.69 0.36 -0.55 8.46 9.32 2dcyB1 SER 180 HA 0.32 0.20 0.41 -0.75 4.49 4.67 2dcyB1 SER 180 HB2 0.58 0.08 0.10 -0.04 3.95 4.67 2dcyB1 SER 180 HB3 0.81 -0.02 -0.15 -0.04 3.93 4.53 2dcyB1 ASN 181 H 0.20 0.71 0.26 -0.55 8.53 9.16 2dcyB1 ASN 181 HA 0.00 0.25 0.86 -0.75 4.76 5.12 2dcyB1 ASN 181 HB2 0.08 0.03 -0.07 -0.04 2.88 2.89 2dcyB1 ASN 181 HB3 0.08 -0.14 0.11 -0.04 2.79 2.80 2dcyB1 ASN 181 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.96 2dcyB1 ASN 181 HD22 0.06 0.00 0.01 -0.04 7.74 7.76 2dcyB1 VAL 182 H -0.30 0.71 0.38 -0.55 8.24 8.48 2dcyB1 VAL 182 HA 0.07 0.20 1.16 -0.75 4.13 4.79 2dcyB1 VAL 182 HB -0.78 0.00 0.05 -0.04 2.12 1.35 2dcyB1 VAL 182 HG13 0.12 0.00 -0.21 -0.04 0.97 0.84 2dcyB1 VAL 182 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2dcyB1 THR 183 H 0.22 0.55 0.35 -0.55 8.28 8.85 2dcyB1 THR 183 HA 0.20 0.25 0.77 -0.75 4.39 4.86 2dcyB1 THR 183 HB 0.35 -0.04 0.15 -0.04 4.32 4.73 2dcyB1 THR 183 HG23 0.18 0.00 -0.16 -0.04 1.22 1.21 2dcyB1 VAL 184 H 0.31 0.53 0.26 -0.55 8.24 8.80 2dcyB1 VAL 184 HA 0.27 0.27 1.03 -0.75 4.13 4.94 2dcyB1 VAL 184 HB 0.12 -0.01 0.16 -0.04 2.12 2.34 2dcyB1 VAL 184 HG13 0.03 0.03 0.03 -0.04 0.97 1.03 2dcyB1 VAL 184 HG23 0.28 0.01 -0.05 -0.04 0.95 1.14 2dcyB1 TRP 185 H 0.06 0.72 0.27 -0.55 7.97 8.48 2dcyB1 TRP 185 HA 0.27 0.30 0.43 -0.75 4.62 4.86 2dcyB1 TRP 185 HB2 0.16 0.23 0.13 -0.04 3.23 3.72 2dcyB1 TRP 185 HB3 0.13 -0.02 -0.14 -0.04 3.23 3.16 2dcyB1 TRP 185 HD1 0.11 0.12 0.03 -0.04 7.22 7.44 2dcyB1 TRP 185 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.17 2dcyB1 TRP 185 HE3 0.12 -0.09 -0.64 -0.04 7.59 6.94 2dcyB1 TRP 185 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 2dcyB1 TRP 185 HZ3 0.08 -0.01 -0.24 -0.04 7.13 6.93 2dcyB1 TRP 185 HH2 0.02 -0.02 -0.21 -0.04 7.19 6.94