============================================================================= 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 79.064 47.772 29.472 -99.200 -91.000 TRP 6 1.040 74.402 51.473 33.994 -99.200 -91.000 TRP6 6 1.020 72.687 50.080 34.860 -99.200 -91.000 TRP 9 1.040 69.844 50.695 22.871 -99.200 -91.000 TRP6 9 1.020 68.022 49.328 22.252 -99.200 -91.000 TYR 26 0.840 70.519 44.659 36.387 -99.200 -91.000 TRP 30 1.040 59.681 46.416 31.539 -99.200 -91.000 TRP6 30 1.020 60.714 44.910 33.038 -99.200 -91.000 PHE 36 1.000 63.459 47.178 29.044 -99.200 -91.000 TRP 42 1.040 82.712 40.945 34.620 -99.200 -91.000 TRP6 42 1.020 80.832 39.526 34.951 -99.200 -91.000 PHE 48 1.000 88.572 29.954 27.885 -99.200 -91.000 TYR 53 0.840 71.134 34.661 37.283 -99.200 -91.000 TRP 58 1.040 61.841 37.011 35.572 -99.200 -91.000 TRP6 58 1.020 62.674 38.752 34.166 -99.200 -91.000 TYR 65 0.840 63.582 37.751 25.480 -99.200 -91.000 TYR 69 0.840 72.275 41.904 25.113 -99.200 -91.000 TRP 71 1.040 75.748 43.264 21.336 -99.200 -91.000 TRP6 71 1.020 74.619 43.249 19.267 -99.200 -91.000 TYR 79 0.840 77.350 36.407 23.960 -99.200 -91.000 TYR 80 0.840 69.375 37.680 23.440 -99.200 -91.000 TRP 85 1.040 59.915 32.356 29.171 -99.200 -91.000 TRP6 85 1.020 61.409 30.546 29.519 -99.200 -91.000 TYR 88 0.840 58.484 35.120 22.140 -99.200 -91.000 TYR 94 0.840 66.071 21.571 18.511 -99.200 -91.000 TYR 105 0.840 70.273 26.791 29.858 -99.200 -91.000 TYR 108 0.840 65.195 27.682 20.233 -99.200 -91.000 TYR 113 0.840 64.055 42.279 8.739 -99.200 -91.000 PHE 125 1.000 71.662 42.436 15.340 -99.200 -91.000 TYR 128 0.840 75.943 32.240 16.962 -99.200 -91.000 TRP 129 1.040 68.225 33.562 20.224 -99.200 -91.000 TRP6 129 1.020 67.062 35.145 21.560 -99.200 -91.000 PHE 146 1.000 79.034 32.678 26.951 -99.200 -91.000 HIS 149 0.900 74.679 27.826 28.050 -99.200 -91.000 TRP 153 1.040 75.386 28.484 21.905 -99.200 -91.000 TRP6 153 1.020 75.715 30.723 22.623 -99.200 -91.000 HIS 156 0.900 74.462 21.474 18.933 -99.200 -91.000 TRP 164 1.040 84.999 37.074 22.283 -99.200 -91.000 TRP6 164 1.020 83.315 35.889 23.435 -99.200 -91.000 TYR 166 0.840 77.482 45.336 25.648 -99.200 -91.000 TYR 174 0.840 59.044 44.028 20.715 -99.200 -91.000 TRP 185 1.040 78.606 36.325 42.756 -99.200 -91.000 TRP6 185 1.020 76.252 36.343 43.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcyC1 ALA 1 HA 0.23 -0.07 0.23 -0.75 4.34 3.98 2dcyC1 ALA 1 HB3 0.34 -0.00 0.03 -0.04 1.41 1.74 2dcyC1 SER 2 H 0.22 0.04 0.12 -0.55 8.46 8.29 2dcyC1 SER 2 HA 0.17 0.09 0.65 -0.75 4.49 4.64 2dcyC1 SER 2 HB2 0.09 0.04 0.15 -0.04 3.95 4.19 2dcyC1 SER 2 HB3 0.11 -0.03 0.14 -0.04 3.93 4.11 2dcyC1 THR 3 H 0.03 0.05 0.22 -0.55 8.28 8.04 2dcyC1 THR 3 HA -0.57 0.16 0.76 -0.75 4.39 3.98 2dcyC1 THR 3 HB -0.38 0.04 0.26 -0.04 4.32 4.20 2dcyC1 THR 3 HG23 -0.49 0.04 -0.06 -0.04 1.22 0.66 2dcyC1 ASP 4 H -0.22 0.47 0.43 -0.55 8.40 8.53 2dcyC1 ASP 4 HA 0.04 0.21 0.87 -0.75 4.63 5.00 2dcyC1 ASP 4 HB2 0.11 0.02 0.19 -0.04 2.71 2.98 2dcyC1 ASP 4 HB3 0.14 0.06 -0.16 -0.04 2.70 2.70 2dcyC1 TYR 5 H -0.03 0.35 0.21 -0.55 8.29 8.27 2dcyC1 TYR 5 HA 0.04 0.22 0.90 -0.75 4.56 4.97 2dcyC1 TYR 5 HB2 0.06 -0.03 -0.40 -0.04 3.06 2.64 2dcyC1 TYR 5 HB3 -0.01 -0.10 -0.59 -0.04 2.98 2.25 2dcyC1 TYR 5 HD2 -0.04 -0.01 -0.24 -0.04 7.15 6.82 2dcyC1 TYR 5 HE2 -0.56 -0.02 -0.16 -0.04 6.85 6.08 2dcyC1 TRP 6 H -0.47 0.26 0.08 -0.55 7.97 7.29 2dcyC1 TRP 6 HA -0.39 0.23 0.91 -0.75 4.62 4.62 2dcyC1 TRP 6 HB2 -0.21 0.02 -0.06 -0.04 3.23 2.93 2dcyC1 TRP 6 HB3 -0.29 -0.02 0.11 -0.04 3.23 2.99 2dcyC1 TRP 6 HD1 -0.14 -0.01 -0.06 -0.04 7.22 6.96 2dcyC1 TRP 6 HE1 -0.08 0.01 -0.09 -0.04 10.20 10.00 2dcyC1 TRP 6 HE3 -0.25 0.04 -0.02 -0.04 7.59 7.32 2dcyC1 TRP 6 HZ2 -0.04 0.00 -0.27 -0.04 7.44 7.10 2dcyC1 TRP 6 HZ3 -0.37 -0.06 -0.15 -0.04 7.13 6.52 2dcyC1 TRP 6 HH2 0.02 -0.01 -0.23 -0.04 7.19 6.93 2dcyC1 GLN 7 H -0.63 0.79 0.24 -0.55 8.47 8.32 2dcyC1 GLN 7 HA -0.72 0.13 0.82 -0.75 4.36 3.84 2dcyC1 GLN 7 HB2 -0.30 -0.02 -0.18 -0.04 2.15 1.61 2dcyC1 GLN 7 HB3 -0.39 -0.03 -0.01 -0.04 2.02 1.55 2dcyC1 GLN 7 HG2 -0.11 -0.02 -0.32 -0.04 2.40 1.91 2dcyC1 GLN 7 HG3 -0.28 0.12 -0.42 -0.04 2.39 1.77 2dcyC1 GLN 7 HE21 0.08 0.00 -0.12 -0.04 6.97 6.88 2dcyC1 GLN 7 HE22 0.08 0.05 -0.11 -0.04 7.69 7.67 2dcyC1 ASN 8 H -0.48 0.21 -0.04 -0.55 8.53 7.67 2dcyC1 ASN 8 HA -0.49 0.12 0.67 -0.75 4.76 4.30 2dcyC1 ASN 8 HB2 -1.42 0.05 -0.18 -0.04 2.88 1.29 2dcyC1 ASN 8 HB3 -0.48 0.00 0.06 -0.04 2.79 2.33 2dcyC1 ASN 8 HD21 0.06 0.01 -0.00 -0.04 7.03 7.06 2dcyC1 ASN 8 HD22 0.18 -0.00 -0.01 -0.04 7.74 7.86 2dcyC1 TRP 9 H 0.04 0.71 0.22 -0.55 7.97 8.40 2dcyC1 TRP 9 HA -0.08 0.21 1.00 -0.75 4.62 4.99 2dcyC1 TRP 9 HB2 -0.07 -0.00 -0.04 -0.04 3.23 3.08 2dcyC1 TRP 9 HB3 -0.05 -0.01 0.07 -0.04 3.23 3.20 2dcyC1 TRP 9 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 2dcyC1 TRP 9 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 2dcyC1 TRP 9 HE3 -0.00 -0.16 -0.23 -0.04 7.59 7.15 2dcyC1 TRP 9 HZ2 0.06 0.04 -0.09 -0.04 7.44 7.41 2dcyC1 TRP 9 HZ3 0.04 -0.07 -0.46 -0.04 7.13 6.59 2dcyC1 TRP 9 HH2 0.08 -0.00 -0.08 -0.04 7.19 7.14 2dcyC1 THR 10 H -0.82 0.34 0.21 -0.55 8.28 7.46 2dcyC1 THR 10 HA -0.83 0.19 0.83 -0.75 4.39 3.82 2dcyC1 THR 10 HB -0.25 0.07 -0.10 -0.04 4.32 4.01 2dcyC1 THR 10 HG23 -0.27 0.03 -0.07 -0.04 1.22 0.87 2dcyC1 ASP 11 H -0.68 0.55 0.32 -0.55 8.40 8.04 2dcyC1 ASP 11 HA -0.42 0.19 0.65 -0.75 4.63 4.29 2dcyC1 ASP 11 HB2 0.03 0.06 0.23 -0.04 2.71 2.99 2dcyC1 ASP 11 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 2dcyC1 GLY 12 H -0.30 0.01 -0.35 -0.55 8.43 7.25 2dcyC1 GLY 12 HA2 -0.14 0.05 0.22 -0.51 4.01 3.62 2dcyC1 GLY 12 HA3 -0.10 0.19 0.69 -0.51 4.01 4.28 2dcyC1 GLY 13 H -0.09 -0.08 -0.14 -0.55 8.43 7.58 2dcyC1 GLY 13 HA2 -0.03 0.13 0.50 -0.51 4.01 4.10 2dcyC1 GLY 13 HA3 -0.03 -0.10 0.25 -0.51 4.01 3.63 2dcyC1 GLY 14 H -0.02 0.08 0.18 -0.55 8.43 8.12 2dcyC1 GLY 14 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.80 2dcyC1 GLY 14 HA3 0.00 0.21 0.18 -0.51 4.01 3.89 2dcyC1 ILE 15 H -0.00 0.57 0.25 -0.55 8.25 8.52 2dcyC1 ILE 15 HA -0.05 0.16 0.81 -0.75 4.18 4.36 2dcyC1 ILE 15 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 2dcyC1 ILE 15 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.39 2dcyC1 ILE 15 HG13 -0.02 0.01 -0.43 -0.04 1.21 0.73 2dcyC1 ILE 15 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.71 2dcyC1 ILE 15 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 2dcyC1 VAL 16 H -0.09 0.27 0.00 -0.55 8.24 7.86 2dcyC1 VAL 16 HA -0.16 0.13 0.73 -0.75 4.13 4.07 2dcyC1 VAL 16 HB -0.23 0.00 0.07 -0.04 2.12 1.93 2dcyC1 VAL 16 HG13 -0.50 -0.01 -0.23 -0.04 0.97 0.19 2dcyC1 VAL 16 HG23 -0.48 0.01 -0.26 -0.04 0.95 0.19 2dcyC1 ASN 17 H 0.01 0.71 0.12 -0.55 8.53 8.82 2dcyC1 ASN 17 HA 0.02 0.13 0.78 -0.75 4.76 4.93 2dcyC1 ASN 17 HB2 0.04 0.06 0.24 -0.04 2.88 3.17 2dcyC1 ASN 17 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 2dcyC1 ASN 17 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2dcyC1 ASN 17 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2dcyC1 ALA 18 H 0.09 0.27 0.10 -0.55 8.40 8.32 2dcyC1 ALA 18 HA 0.24 0.27 1.04 -0.75 4.34 5.13 2dcyC1 ALA 18 HB3 0.28 -0.00 -0.02 -0.04 1.41 1.62 2dcyC1 VAL 19 H 0.27 0.67 0.31 -0.55 8.24 8.95 2dcyC1 VAL 19 HA 0.03 0.19 1.03 -0.75 4.13 4.63 2dcyC1 VAL 19 HB 0.07 -0.09 0.11 -0.04 2.12 2.18 2dcyC1 VAL 19 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 2dcyC1 VAL 19 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 2dcyC1 ASN 20 H -0.31 0.20 0.10 -0.55 8.53 7.98 2dcyC1 ASN 20 HA -1.02 0.11 0.81 -0.75 4.76 3.90 2dcyC1 ASN 20 HB2 -1.89 -0.02 0.07 -0.04 2.88 1.00 2dcyC1 ASN 20 HB3 -0.62 -0.02 0.22 -0.04 2.79 2.33 2dcyC1 ASN 20 HD21 -0.53 -0.02 -0.04 -0.04 7.03 6.40 2dcyC1 ASN 20 HD22 -1.18 -0.02 -0.00 -0.04 7.74 6.49 2dcyC1 GLY 21 H -0.16 0.38 0.24 -0.55 8.43 8.34 2dcyC1 GLY 21 HA2 -0.10 0.06 0.41 -0.51 4.01 3.87 2dcyC1 GLY 21 HA3 -0.05 -0.03 0.25 -0.51 4.01 3.67 2dcyC1 SER 22 H -0.04 0.09 0.15 -0.55 8.46 8.12 2dcyC1 SER 22 HA -0.05 0.24 0.99 -0.75 4.49 4.91 2dcyC1 SER 22 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.01 2dcyC1 SER 22 HB3 -0.04 0.06 0.05 -0.04 3.93 3.95 2dcyC1 GLY 23 H -0.01 0.17 0.19 -0.55 8.43 8.23 2dcyC1 GLY 23 HA2 0.01 0.05 0.37 -0.51 4.01 3.92 2dcyC1 GLY 23 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2dcyC1 GLY 24 H 0.02 0.05 -0.10 -0.55 8.43 7.85 2dcyC1 GLY 24 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 2dcyC1 GLY 24 HA3 0.15 0.40 0.73 -0.51 4.01 4.78 2dcyC1 ASN 25 H 0.05 0.28 -0.40 -0.55 8.53 7.92 2dcyC1 ASN 25 HA 0.11 0.28 0.84 -0.75 4.76 5.23 2dcyC1 ASN 25 HB2 0.05 0.00 0.00 -0.04 2.88 2.89 2dcyC1 ASN 25 HB3 0.02 0.11 0.11 -0.04 2.79 2.99 2dcyC1 ASN 25 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 2dcyC1 ASN 25 HD22 0.02 0.13 -0.17 -0.04 7.74 7.68 2dcyC1 TYR 26 H -0.06 0.68 0.48 -0.55 8.29 8.84 2dcyC1 TYR 26 HA -0.00 0.07 0.67 -0.75 4.56 4.55 2dcyC1 TYR 26 HB2 0.34 0.12 0.19 -0.04 3.06 3.66 2dcyC1 TYR 26 HB3 0.17 0.01 -0.11 -0.04 2.98 3.00 2dcyC1 TYR 26 HD2 0.26 0.07 -0.23 -0.04 7.15 7.20 2dcyC1 TYR 26 HE2 0.17 0.02 -0.08 -0.04 6.85 6.92 2dcyC1 SER 27 H 0.27 0.44 0.39 -0.55 8.46 9.01 2dcyC1 SER 27 HA 0.11 0.15 0.70 -0.75 4.49 4.69 2dcyC1 SER 27 HB2 0.11 0.16 0.25 -0.04 3.95 4.44 2dcyC1 SER 27 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 2dcyC1 VAL 28 H 0.29 0.57 0.32 -0.55 8.24 8.87 2dcyC1 VAL 28 HA 0.26 0.30 0.81 -0.75 4.13 4.75 2dcyC1 VAL 28 HB 0.61 -0.08 -0.11 -0.04 2.12 2.50 2dcyC1 VAL 28 HG13 0.14 -0.00 -0.29 -0.04 0.97 0.77 2dcyC1 VAL 28 HG23 0.44 0.01 -0.27 -0.04 0.95 1.08 2dcyC1 ASN 29 H 0.17 0.63 0.20 -0.55 8.53 8.98 2dcyC1 ASN 29 HA 0.04 0.25 0.86 -0.75 4.76 5.15 2dcyC1 ASN 29 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 2dcyC1 ASN 29 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 2dcyC1 ASN 29 HD21 0.05 0.00 -0.12 -0.04 7.03 6.93 2dcyC1 ASN 29 HD22 0.09 -0.04 -0.33 -0.04 7.74 7.42 2dcyC1 TRP 30 H -0.24 0.66 0.26 -0.55 7.97 8.10 2dcyC1 TRP 30 HA -0.15 0.27 1.03 -0.75 4.62 5.03 2dcyC1 TRP 30 HB2 -0.35 0.11 0.05 -0.04 3.23 3.00 2dcyC1 TRP 30 HB3 -0.38 -0.07 -0.27 -0.04 3.23 2.46 2dcyC1 TRP 30 HD1 0.13 0.17 -0.50 -0.04 7.22 6.98 2dcyC1 TRP 30 HE1 0.14 0.02 -0.59 -0.04 10.20 9.73 2dcyC1 TRP 30 HE3 0.06 -0.08 -0.57 -0.04 7.59 6.96 2dcyC1 TRP 30 HZ2 -0.02 0.01 -0.28 -0.04 7.44 7.11 2dcyC1 TRP 30 HZ3 0.16 -0.01 -0.52 -0.04 7.13 6.72 2dcyC1 TRP 30 HH2 -0.20 0.04 -0.37 -0.04 7.19 6.63 2dcyC1 SER 31 H 0.09 0.66 0.33 -0.55 8.46 8.99 2dcyC1 SER 31 HA -0.05 0.03 0.84 -0.75 4.49 4.56 2dcyC1 SER 31 HB2 -0.05 0.01 0.08 -0.04 3.95 3.96 2dcyC1 SER 31 HB3 -0.08 0.07 -0.10 -0.04 3.93 3.77 2dcyC1 ASN 32 H 0.03 0.15 0.05 -0.55 8.53 8.21 2dcyC1 ASN 32 HA 0.02 0.05 0.27 -0.75 4.76 4.35 2dcyC1 ASN 32 HB2 -0.00 0.02 -0.14 -0.04 2.88 2.72 2dcyC1 ASN 32 HB3 -0.00 0.03 0.15 -0.04 2.79 2.92 2dcyC1 ASN 32 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2dcyC1 ASN 32 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2dcyC1 THR 33 H 0.16 0.29 -0.05 -0.55 8.28 8.13 2dcyC1 THR 33 HA 0.04 0.20 -0.14 -0.75 4.39 3.74 2dcyC1 THR 33 HB 0.19 -0.05 -0.18 -0.04 4.32 4.24 2dcyC1 THR 33 HG23 0.20 0.03 -0.24 -0.04 1.22 1.16 2dcyC1 GLY 34 H 0.02 0.16 -0.02 -0.55 8.43 8.03 2dcyC1 GLY 34 HA2 -0.07 0.21 0.69 -0.51 4.01 4.33 2dcyC1 GLY 34 HA3 0.02 -0.02 0.46 -0.51 4.01 3.95 2dcyC1 ASN 35 H 0.14 0.13 0.20 -0.55 8.53 8.46 2dcyC1 ASN 35 HA 0.19 0.46 0.96 -0.75 4.76 5.61 2dcyC1 ASN 35 HB2 0.41 -0.01 0.08 -0.04 2.88 3.32 2dcyC1 ASN 35 HB3 0.45 -0.05 0.09 -0.04 2.79 3.24 2dcyC1 ASN 35 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 2dcyC1 ASN 35 HD22 0.08 0.43 0.26 -0.04 7.74 8.47 2dcyC1 PHE 36 H -0.22 0.53 0.34 -0.55 8.34 8.45 2dcyC1 PHE 36 HA -0.04 0.11 0.66 -0.75 4.62 4.60 2dcyC1 PHE 36 HB2 -0.17 0.19 0.14 -0.04 3.15 3.26 2dcyC1 PHE 36 HB3 -0.20 -0.07 -0.20 -0.04 3.06 2.56 2dcyC1 PHE 36 HD2 -0.17 0.03 -0.35 -0.04 7.28 6.75 2dcyC1 PHE 36 HE2 -0.61 0.02 -0.28 -0.04 7.38 6.47 2dcyC1 PHE 36 HZ -2.62 0.01 -0.35 -0.04 7.32 4.32 2dcyC1 VAL 37 H 0.36 0.67 0.26 -0.55 8.24 8.98 2dcyC1 VAL 37 HA -0.21 0.24 0.88 -0.75 4.13 4.29 2dcyC1 VAL 37 HB -0.04 -0.07 -0.03 -0.04 2.12 1.93 2dcyC1 VAL 37 HG13 -0.79 -0.00 -0.29 -0.04 0.97 -0.16 2dcyC1 VAL 37 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 2dcyC1 VAL 38 H -0.08 0.73 0.25 -0.55 8.24 8.59 2dcyC1 VAL 38 HA -0.41 0.26 0.82 -0.75 4.13 4.04 2dcyC1 VAL 38 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 2dcyC1 VAL 38 HG13 -0.40 0.02 -0.08 -0.04 0.97 0.47 2dcyC1 VAL 38 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.66 2dcyC1 GLY 39 H -0.72 0.62 0.33 -0.55 8.43 8.10 2dcyC1 GLY 39 HA2 -1.26 0.08 0.31 -0.51 4.01 2.63 2dcyC1 GLY 39 HA3 -0.29 0.07 0.36 -0.51 4.01 3.64 2dcyC1 LYS 40 H -0.05 0.42 0.26 -0.55 8.42 8.50 2dcyC1 LYS 40 HA 0.00 0.28 1.07 -0.75 4.32 4.91 2dcyC1 LYS 40 HB2 0.25 0.07 0.08 -0.04 1.87 2.22 2dcyC1 LYS 40 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 2dcyC1 LYS 40 HG2 0.32 0.04 0.01 -0.04 1.46 1.78 2dcyC1 LYS 40 HG3 0.35 -0.05 -0.28 -0.04 1.46 1.44 2dcyC1 LYS 40 HD2 0.19 0.06 -0.66 -0.04 1.69 1.24 2dcyC1 LYS 40 HD3 0.05 -0.09 -0.14 -0.04 1.68 1.46 2dcyC1 LYS 40 HE2 -0.12 -0.05 -0.12 -0.04 2.99 2.67 2dcyC1 LYS 40 HE3 -0.27 -0.05 -0.08 -0.04 2.99 2.55 2dcyC1 GLY 41 H -0.17 0.51 0.24 -0.55 8.43 8.46 2dcyC1 GLY 41 HA2 -1.35 0.07 0.48 -0.51 4.01 2.70 2dcyC1 GLY 41 HA3 -0.18 0.18 0.68 -0.51 4.01 4.18 2dcyC1 TRP 42 H 0.37 0.76 0.28 -0.55 7.97 8.82 2dcyC1 TRP 42 HA 0.17 -0.00 0.84 -0.75 4.62 4.88 2dcyC1 TRP 42 HB2 0.10 0.06 -0.03 -0.04 3.23 3.33 2dcyC1 TRP 42 HB3 0.09 0.01 -0.03 -0.04 3.23 3.27 2dcyC1 TRP 42 HD1 0.10 -0.02 0.00 -0.04 7.22 7.26 2dcyC1 TRP 42 HE1 0.11 0.38 -0.03 -0.04 10.20 10.62 2dcyC1 TRP 42 HE3 0.10 0.16 0.06 -0.04 7.59 7.87 2dcyC1 TRP 42 HZ2 0.14 0.04 -0.10 -0.04 7.44 7.48 2dcyC1 TRP 42 HZ3 0.06 -0.03 -0.03 -0.04 7.13 7.08 2dcyC1 TRP 42 HH2 0.06 0.16 0.05 -0.04 7.19 7.43 2dcyC1 THR 43 H 0.25 0.16 0.06 -0.55 8.28 8.22 2dcyC1 THR 43 HA -0.20 0.02 0.38 -0.75 4.39 3.84 2dcyC1 THR 43 HB 0.05 0.05 -0.02 -0.04 4.32 4.35 2dcyC1 THR 43 HG23 0.16 0.01 -0.01 -0.04 1.22 1.33 2dcyC1 THR 44 H 0.20 0.06 -0.18 -0.55 8.28 7.81 2dcyC1 THR 44 HA 0.14 0.32 0.79 -0.75 4.39 4.89 2dcyC1 THR 44 HB 0.08 -0.08 0.08 -0.04 4.32 4.36 2dcyC1 THR 44 HG23 0.08 0.08 -0.07 -0.04 1.22 1.27 2dcyC1 GLY 45 H 0.27 0.89 0.09 -0.55 8.43 9.13 2dcyC1 GLY 45 HA2 0.20 -0.03 0.41 -0.51 4.01 4.08 2dcyC1 GLY 45 HA3 0.48 0.07 0.14 -0.51 4.01 4.19 2dcyC1 SER 46 H -0.03 0.20 0.15 -0.55 8.46 8.24 2dcyC1 SER 46 HA -0.96 0.26 0.67 -0.75 4.49 3.71 2dcyC1 SER 46 HB2 -0.21 0.20 -0.12 -0.04 3.95 3.78 2dcyC1 SER 46 HB3 -0.16 -0.04 0.01 -0.04 3.93 3.69 2dcyC1 PRO 47 HA -0.20 0.10 0.42 -0.51 4.44 4.25 2dcyC1 PRO 47 HB2 -0.64 0.03 0.00 -0.04 2.28 1.63 2dcyC1 PRO 47 HB3 -0.21 0.05 0.04 -0.04 2.02 1.86 2dcyC1 PRO 47 HG2 -0.55 0.04 -0.01 -0.04 2.03 1.47 2dcyC1 PRO 47 HG3 -0.32 0.11 0.01 -0.04 2.03 1.79 2dcyC1 PRO 47 HD2 -0.56 0.11 0.19 -0.04 3.68 3.38 2dcyC1 PRO 47 HD3 -1.91 0.21 0.08 -0.04 3.65 1.99 2dcyC1 PHE 48 H -0.10 0.05 -0.45 -0.55 8.34 7.28 2dcyC1 PHE 48 HA -0.13 0.17 0.74 -0.75 4.62 4.63 2dcyC1 PHE 48 HB2 -0.17 0.01 -0.04 -0.04 3.15 2.92 2dcyC1 PHE 48 HB3 -0.12 0.01 0.06 -0.04 3.06 2.97 2dcyC1 PHE 48 HD2 -0.17 -0.01 -0.02 -0.04 7.28 7.04 2dcyC1 PHE 48 HE2 -0.12 0.02 -0.04 -0.04 7.38 7.20 2dcyC1 PHE 48 HZ -0.09 0.02 -0.04 -0.04 7.32 7.17 2dcyC1 ARG 49 H -0.04 0.23 -0.26 -0.55 8.46 7.84 2dcyC1 ARG 49 HA -0.12 0.09 0.50 -0.75 4.34 4.06 2dcyC1 ARG 49 HB2 -0.24 0.00 0.07 -0.04 1.90 1.69 2dcyC1 ARG 49 HB3 -0.14 0.00 0.03 -0.04 1.80 1.65 2dcyC1 ARG 49 HG2 -0.39 0.00 -0.46 -0.04 1.67 0.78 2dcyC1 ARG 49 HG3 -0.50 0.01 0.03 -0.04 1.67 1.16 2dcyC1 ARG 49 HD2 -0.74 -0.05 -0.12 -0.04 3.22 2.26 2dcyC1 ARG 49 HD3 -2.25 0.00 -0.06 -0.04 3.22 0.87 2dcyC1 THR 50 H -0.11 0.22 0.23 -0.55 8.28 8.07 2dcyC1 THR 50 HA -0.02 0.07 1.00 -0.75 4.39 4.69 2dcyC1 THR 50 HB -0.04 0.00 0.18 -0.04 4.32 4.41 2dcyC1 THR 50 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2dcyC1 ILE 51 H -0.00 0.57 0.30 -0.55 8.25 8.57 2dcyC1 ILE 51 HA 0.02 0.28 0.96 -0.75 4.18 4.68 2dcyC1 ILE 51 HB 0.08 -0.08 0.17 -0.04 1.89 2.03 2dcyC1 ILE 51 HG12 0.23 -0.01 -0.10 -0.04 1.49 1.57 2dcyC1 ILE 51 HG13 -0.07 0.07 -0.19 -0.04 1.21 0.98 2dcyC1 ILE 51 HG23 0.27 0.01 -0.14 -0.04 0.93 1.03 2dcyC1 ILE 51 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 2dcyC1 ASN 52 H -0.16 0.77 0.26 -0.55 8.53 8.86 2dcyC1 ASN 52 HA -0.37 0.28 1.23 -0.75 4.76 5.15 2dcyC1 ASN 52 HB2 -2.29 -0.07 0.11 -0.04 2.88 0.59 2dcyC1 ASN 52 HB3 -1.25 0.02 0.10 -0.04 2.79 1.62 2dcyC1 ASN 52 HD21 -0.04 -0.01 -0.07 -0.04 7.03 6.87 2dcyC1 ASN 52 HD22 -0.29 -0.01 0.06 -0.04 7.74 7.46 2dcyC1 TYR 53 H -0.66 0.66 0.45 -0.55 8.29 8.19 2dcyC1 TYR 53 HA -0.31 0.30 0.78 -0.75 4.56 4.57 2dcyC1 TYR 53 HB2 0.04 0.02 0.10 -0.04 3.06 3.18 2dcyC1 TYR 53 HB3 -0.04 0.01 -0.13 -0.04 2.98 2.77 2dcyC1 TYR 53 HD2 -0.02 -0.05 -0.30 -0.04 7.15 6.75 2dcyC1 TYR 53 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.64 2dcyC1 ASN 54 H 0.37 0.55 0.30 -0.55 8.53 9.21 2dcyC1 ASN 54 HA 0.02 0.25 0.56 -0.75 4.76 4.83 2dcyC1 ASN 54 HB2 0.38 0.01 -0.17 -0.04 2.88 3.06 2dcyC1 ASN 54 HB3 0.32 -0.04 0.07 -0.04 2.79 3.10 2dcyC1 ASN 54 HD21 0.09 0.28 -0.30 -0.04 7.03 7.06 2dcyC1 ASN 54 HD22 0.17 -0.07 -0.29 -0.04 7.74 7.51 2dcyC1 ALA 55 H 0.22 0.20 0.04 -0.55 8.40 8.32 2dcyC1 ALA 55 HA 0.19 0.19 1.09 -0.75 4.34 5.06 2dcyC1 ALA 55 HB3 0.24 0.02 0.07 -0.04 1.41 1.69 2dcyC1 GLY 56 H 0.13 0.29 0.10 -0.55 8.43 8.40 2dcyC1 GLY 56 HA2 0.10 0.05 0.44 -0.51 4.01 4.09 2dcyC1 GLY 56 HA3 0.09 -0.00 0.28 -0.51 4.01 3.87 2dcyC1 VAL 57 H 0.15 0.42 0.00 -0.55 8.24 8.27 2dcyC1 VAL 57 HA 0.12 0.21 0.71 -0.75 4.13 4.42 2dcyC1 VAL 57 HB 0.12 -0.18 -0.06 -0.04 2.12 1.95 2dcyC1 VAL 57 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 2dcyC1 VAL 57 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 2dcyC1 TRP 58 H 0.24 0.29 -0.05 -0.55 7.97 7.90 2dcyC1 TRP 58 HA 0.15 0.09 0.72 -0.75 4.62 4.82 2dcyC1 TRP 58 HB2 0.12 -0.02 0.02 -0.04 3.23 3.31 2dcyC1 TRP 58 HB3 0.07 0.03 0.17 -0.04 3.23 3.46 2dcyC1 TRP 58 HD1 0.01 0.03 0.04 -0.04 7.22 7.26 2dcyC1 TRP 58 HE1 0.03 0.28 -0.04 -0.04 10.20 10.43 2dcyC1 TRP 58 HE3 0.21 0.03 0.09 -0.04 7.59 7.89 2dcyC1 TRP 58 HZ2 0.28 0.05 -0.50 -0.04 7.44 7.23 2dcyC1 TRP 58 HZ3 0.27 -0.03 -0.14 -0.04 7.13 7.18 2dcyC1 TRP 58 HH2 0.21 -0.01 -0.50 -0.04 7.19 6.86 2dcyC1 ALA 59 H -0.30 0.51 0.07 -0.55 8.40 8.14 2dcyC1 ALA 59 HA -0.36 0.26 0.93 -0.75 4.34 4.42 2dcyC1 ALA 59 HB3 -0.16 -0.01 0.02 -0.04 1.41 1.22 2dcyC1 PRO 60 HA -0.29 0.03 0.61 -0.51 4.44 4.27 2dcyC1 PRO 60 HB2 0.06 0.10 -0.07 -0.04 2.28 2.33 2dcyC1 PRO 60 HB3 -0.09 -0.03 -0.07 -0.04 2.02 1.78 2dcyC1 PRO 60 HG2 -0.21 0.04 0.09 -0.04 2.03 1.91 2dcyC1 PRO 60 HG3 -0.31 0.07 -0.24 -0.04 2.03 1.51 2dcyC1 PRO 60 HD2 -0.93 0.26 -0.09 -0.04 3.68 2.88 2dcyC1 PRO 60 HD3 -2.64 0.02 -0.17 -0.04 3.65 0.81 2dcyC1 ASN 61 H -0.22 0.78 0.26 -0.55 8.53 8.81 2dcyC1 ASN 61 HA -0.08 0.13 0.65 -0.75 4.76 4.71 2dcyC1 ASN 61 HB2 -0.19 0.06 -0.02 -0.04 2.88 2.69 2dcyC1 ASN 61 HB3 -0.21 -0.07 0.02 -0.04 2.79 2.49 2dcyC1 ASN 61 HD21 -0.07 0.00 0.01 -0.04 7.03 6.93 2dcyC1 ASN 61 HD22 -0.13 -0.02 0.01 -0.04 7.74 7.56 2dcyC1 GLY 62 H 0.04 0.23 -0.04 -0.55 8.43 8.12 2dcyC1 GLY 62 HA2 0.10 0.06 0.37 -0.51 4.01 4.02 2dcyC1 GLY 62 HA3 0.10 0.20 0.96 -0.51 4.01 4.76 2dcyC1 ASN 63 H 0.16 0.34 0.12 -0.55 8.53 8.60 2dcyC1 ASN 63 HA 0.28 -0.10 0.50 -0.75 4.76 4.69 2dcyC1 ASN 63 HB2 0.17 -0.01 0.08 -0.04 2.88 3.09 2dcyC1 ASN 63 HB3 0.15 0.32 0.23 -0.04 2.79 3.46 2dcyC1 ASN 63 HD21 0.09 0.01 -0.11 -0.04 7.03 6.98 2dcyC1 ASN 63 HD22 0.15 0.05 -0.04 -0.04 7.74 7.86 2dcyC1 GLY 64 H 0.36 0.16 0.40 -0.55 8.43 8.80 2dcyC1 GLY 64 HA2 -0.03 0.21 0.65 -0.51 4.01 4.33 2dcyC1 GLY 64 HA3 0.35 0.01 0.34 -0.51 4.01 4.20 2dcyC1 TYR 65 H 0.17 0.67 0.33 -0.55 8.29 8.90 2dcyC1 TYR 65 HA 0.44 0.24 1.11 -0.75 4.56 5.60 2dcyC1 TYR 65 HB2 0.19 -0.11 0.02 -0.04 3.06 3.12 2dcyC1 TYR 65 HB3 0.24 0.06 -0.03 -0.04 2.98 3.21 2dcyC1 TYR 65 HD2 0.28 0.05 -0.14 -0.04 7.15 7.30 2dcyC1 TYR 65 HE2 0.21 0.06 -0.14 -0.04 6.85 6.94 2dcyC1 LEU 66 H -0.07 0.71 0.21 -0.55 8.37 8.67 2dcyC1 LEU 66 HA -0.32 0.31 0.97 -0.75 4.35 4.56 2dcyC1 LEU 66 HB2 -2.37 0.01 0.01 -0.04 1.64 -0.75 2dcyC1 LEU 66 HB3 -0.96 -0.10 0.19 -0.04 1.64 0.74 2dcyC1 LEU 66 HG -0.43 -0.04 -0.16 -0.04 1.64 0.96 2dcyC1 LEU 66 HD13 -0.25 0.04 -0.05 -0.04 0.93 0.63 2dcyC1 LEU 66 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.45 2dcyC1 THR 67 H -0.05 0.65 0.26 -0.55 8.28 8.58 2dcyC1 THR 67 HA 0.05 0.17 1.10 -0.75 4.39 4.97 2dcyC1 THR 67 HB 0.24 -0.06 -0.49 -0.04 4.32 3.97 2dcyC1 THR 67 HG23 0.31 0.01 -0.28 -0.04 1.22 1.22 2dcyC1 LEU 68 H 0.03 0.57 0.38 -0.55 8.37 8.80 2dcyC1 LEU 68 HA 0.01 0.18 0.86 -0.75 4.35 4.65 2dcyC1 LEU 68 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 2dcyC1 LEU 68 HB3 -0.01 -0.16 0.12 -0.04 1.64 1.56 2dcyC1 LEU 68 HG -0.08 0.02 -0.13 -0.04 1.64 1.41 2dcyC1 LEU 68 HD13 0.03 0.04 -0.10 -0.04 0.93 0.86 2dcyC1 LEU 68 HD23 -0.47 -0.01 -0.11 -0.04 0.89 0.25 2dcyC1 TYR 69 H 0.00 0.51 0.32 -0.55 8.29 8.57 2dcyC1 TYR 69 HA -0.58 0.39 0.97 -0.75 4.56 4.58 2dcyC1 TYR 69 HB2 -0.20 0.05 -0.38 -0.04 3.06 2.49 2dcyC1 TYR 69 HB3 -0.12 -0.07 -0.07 -0.04 2.98 2.68 2dcyC1 TYR 69 HD2 -0.49 -0.02 -0.23 -0.04 7.15 6.37 2dcyC1 TYR 69 HE2 -0.16 -0.03 -0.18 -0.04 6.85 6.44 2dcyC1 GLY 70 H -1.76 0.55 0.33 -0.55 8.43 7.00 2dcyC1 GLY 70 HA2 -0.70 0.04 0.29 -0.51 4.01 3.14 2dcyC1 GLY 70 HA3 -0.84 0.09 0.56 -0.51 4.01 3.31 2dcyC1 TRP 71 H -0.44 0.45 0.23 -0.55 7.97 7.67 2dcyC1 TRP 71 HA -0.63 0.36 1.18 -0.75 4.62 4.77 2dcyC1 TRP 71 HB2 -0.68 -0.12 0.04 -0.04 3.23 2.44 2dcyC1 TRP 71 HB3 -0.50 0.10 0.03 -0.04 3.23 2.81 2dcyC1 TRP 71 HD1 -1.22 -0.03 -0.21 -0.04 7.22 5.72 2dcyC1 TRP 71 HE1 -0.14 0.01 -0.16 -0.04 10.20 9.88 2dcyC1 TRP 71 HE3 -0.52 0.14 -0.17 -0.04 7.59 6.99 2dcyC1 TRP 71 HZ2 -0.42 0.08 -0.09 -0.04 7.44 6.97 2dcyC1 TRP 71 HZ3 -1.23 0.03 -0.20 -0.04 7.13 5.68 2dcyC1 TRP 71 HH2 -1.53 0.15 -0.06 -0.04 7.19 5.71 2dcyC1 THR 72 H -0.18 0.56 0.41 -0.55 8.28 8.52 2dcyC1 THR 72 HA -0.29 0.13 0.73 -0.75 4.39 4.21 2dcyC1 THR 72 HB -0.44 0.12 -0.04 -0.04 4.32 3.92 2dcyC1 THR 72 HG23 -1.21 -0.00 -0.17 -0.04 1.22 -0.20 2dcyC1 ARG 73 H -0.15 0.82 0.26 -0.55 8.46 8.84 2dcyC1 ARG 73 HA -0.10 0.03 0.38 -0.75 4.34 3.90 2dcyC1 ARG 73 HB2 -0.08 0.06 0.02 -0.04 1.90 1.86 2dcyC1 ARG 73 HB3 -0.08 -0.08 0.05 -0.04 1.80 1.66 2dcyC1 ARG 73 HG2 -0.16 -0.04 -0.01 -0.04 1.67 1.43 2dcyC1 ARG 73 HG3 -0.16 -0.02 -0.27 -0.04 1.67 1.18 2dcyC1 ARG 73 HD2 -0.11 0.04 -0.10 -0.04 3.22 3.02 2dcyC1 ARG 73 HD3 -0.09 -0.00 -0.05 -0.04 3.22 3.04 2dcyC1 SER 74 H -0.06 0.07 -0.05 -0.55 8.46 7.87 2dcyC1 SER 74 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2dcyC1 SER 74 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 2dcyC1 SER 74 HB3 -0.01 0.06 0.19 -0.04 3.93 4.13 2dcyC1 PRO 75 HA -0.04 -0.08 0.35 -0.51 4.44 4.16 2dcyC1 PRO 75 HB2 -0.04 0.12 -0.12 -0.04 2.28 2.20 2dcyC1 PRO 75 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2dcyC1 PRO 75 HG2 -0.04 0.11 -0.09 -0.04 2.03 1.96 2dcyC1 PRO 75 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 2dcyC1 PRO 75 HD2 -0.06 0.08 -0.02 -0.04 3.68 3.64 2dcyC1 PRO 75 HD3 -0.01 0.20 0.26 -0.04 3.65 4.05 2dcyC1 LEU 76 H -0.03 0.14 0.14 -0.55 8.37 8.08 2dcyC1 LEU 76 HA -0.05 0.35 0.71 -0.75 4.35 4.60 2dcyC1 LEU 76 HB2 -0.04 -0.07 0.19 -0.04 1.64 1.68 2dcyC1 LEU 76 HB3 0.04 0.03 0.27 -0.04 1.64 1.94 2dcyC1 LEU 76 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 2dcyC1 LEU 76 HD13 -0.27 0.03 0.04 -0.04 0.93 0.69 2dcyC1 LEU 76 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 2dcyC1 ILE 77 H -0.07 0.59 0.38 -0.55 8.25 8.60 2dcyC1 ILE 77 HA -0.21 0.33 0.94 -0.75 4.18 4.48 2dcyC1 ILE 77 HB -0.36 -0.13 0.02 -0.04 1.89 1.38 2dcyC1 ILE 77 HG12 -0.43 0.02 -0.17 -0.04 1.49 0.87 2dcyC1 ILE 77 HG13 -0.21 -0.13 -0.99 -0.04 1.21 -0.16 2dcyC1 ILE 77 HG23 -0.89 0.01 -0.31 -0.04 0.93 -0.30 2dcyC1 ILE 77 HD13 -0.32 -0.03 -0.15 -0.04 0.88 0.34 2dcyC1 GLU 78 H -0.46 0.57 0.32 -0.55 8.60 8.48 2dcyC1 GLU 78 HA -1.90 0.21 0.93 -0.75 4.29 2.78 2dcyC1 GLU 78 HB2 -2.22 -0.06 0.02 -0.04 2.09 -0.22 2dcyC1 GLU 78 HB3 -0.65 -0.01 0.10 -0.04 1.99 1.40 2dcyC1 GLU 78 HG2 -1.31 0.05 -0.16 -0.04 2.34 0.87 2dcyC1 GLU 78 HG3 -2.39 0.00 0.01 -0.04 2.34 -0.08 2dcyC1 TYR 79 H -1.40 0.64 0.32 -0.55 8.29 7.30 2dcyC1 TYR 79 HA -0.55 0.36 1.09 -0.75 4.56 4.70 2dcyC1 TYR 79 HB2 0.05 0.03 -0.05 -0.04 3.06 3.05 2dcyC1 TYR 79 HB3 -0.31 -0.04 -0.25 -0.04 2.98 2.34 2dcyC1 TYR 79 HD2 -0.14 0.02 -0.46 -0.04 7.15 6.52 2dcyC1 TYR 79 HE2 -0.45 0.03 -0.35 -0.04 6.85 6.03 2dcyC1 TYR 80 H 0.11 0.52 0.28 -0.55 8.29 8.64 2dcyC1 TYR 80 HA -0.06 0.41 0.96 -0.75 4.56 5.12 2dcyC1 TYR 80 HB2 -0.34 -0.01 0.10 -0.04 3.06 2.77 2dcyC1 TYR 80 HB3 0.03 -0.02 -0.12 -0.04 2.98 2.83 2dcyC1 TYR 80 HD2 -0.80 0.06 -0.21 -0.04 7.15 6.16 2dcyC1 TYR 80 HE2 -0.33 -0.03 -0.20 -0.04 6.85 6.26 2dcyC1 VAL 81 H 0.17 0.43 0.13 -0.55 8.24 8.42 2dcyC1 VAL 81 HA 0.21 0.26 0.75 -0.75 4.13 4.60 2dcyC1 VAL 81 HB -0.06 -0.12 0.21 -0.04 2.12 2.11 2dcyC1 VAL 81 HG13 -0.44 -0.00 -0.13 -0.04 0.97 0.35 2dcyC1 VAL 81 HG23 -0.16 -0.01 -0.13 -0.04 0.95 0.61 2dcyC1 VAL 82 H 0.33 0.81 0.24 -0.55 8.24 9.06 2dcyC1 VAL 82 HA 0.21 0.07 0.77 -0.75 4.13 4.42 2dcyC1 VAL 82 HB 0.21 -0.03 0.28 -0.04 2.12 2.54 2dcyC1 VAL 82 HG13 0.25 -0.01 -0.08 -0.04 0.97 1.09 2dcyC1 VAL 82 HG23 0.19 0.00 -0.08 -0.04 0.95 1.03 2dcyC1 ASP 83 H 0.13 0.47 0.52 -0.55 8.40 8.97 2dcyC1 ASP 83 HA 0.27 0.11 0.91 -0.75 4.63 5.17 2dcyC1 ASP 83 HB2 0.06 0.03 0.15 -0.04 2.71 2.91 2dcyC1 ASP 83 HB3 0.13 0.01 0.03 -0.04 2.70 2.83 2dcyC1 SER 84 H -0.01 0.39 0.39 -0.55 8.46 8.69 2dcyC1 SER 84 HA -0.36 0.13 0.48 -0.75 4.49 3.98 2dcyC1 SER 84 HB2 -0.23 0.14 0.00 -0.04 3.95 3.82 2dcyC1 SER 84 HB3 -0.70 -0.07 0.08 -0.04 3.93 3.21 2dcyC1 TRP 85 H -0.23 0.35 0.26 -0.55 7.97 7.81 2dcyC1 TRP 85 HA 0.65 0.15 0.76 -0.75 4.62 5.43 2dcyC1 TRP 85 HB2 0.39 0.02 0.19 -0.04 3.23 3.79 2dcyC1 TRP 85 HB3 0.26 0.02 -0.06 -0.04 3.23 3.41 2dcyC1 TRP 85 HD1 0.16 -0.03 -0.64 -0.04 7.22 6.67 2dcyC1 TRP 85 HE1 0.04 0.00 -0.20 -0.04 10.20 10.00 2dcyC1 TRP 85 HE3 0.06 -0.04 -0.51 -0.04 7.59 7.05 2dcyC1 TRP 85 HZ2 0.02 0.01 -0.11 -0.04 7.44 7.31 2dcyC1 TRP 85 HZ3 0.02 0.05 -0.30 -0.04 7.13 6.86 2dcyC1 TRP 85 HH2 -0.00 0.09 -0.57 -0.04 7.19 6.68 2dcyC1 GLY 86 H 0.68 0.15 0.25 -0.55 8.43 8.96 2dcyC1 GLY 86 HA2 0.20 0.22 0.92 -0.51 4.01 4.85 2dcyC1 GLY 86 HA3 0.27 0.19 0.58 -0.51 4.01 4.55 2dcyC1 THR 87 H 0.27 0.32 0.01 -0.55 8.28 8.33 2dcyC1 THR 87 HA 0.24 0.19 0.55 -0.75 4.39 4.62 2dcyC1 THR 87 HB 0.16 0.04 0.06 -0.04 4.32 4.54 2dcyC1 THR 87 HG23 0.11 0.00 0.03 -0.04 1.22 1.32 2dcyC1 TYR 88 H 0.48 0.02 -0.27 -0.55 8.29 7.97 2dcyC1 TYR 88 HA 0.08 0.23 0.92 -0.75 4.56 5.04 2dcyC1 TYR 88 HB2 0.10 0.02 -0.16 -0.04 3.06 2.99 2dcyC1 TYR 88 HB3 0.17 -0.11 0.01 -0.04 2.98 3.01 2dcyC1 TYR 88 HD2 0.10 -0.03 -0.12 -0.04 7.15 7.06 2dcyC1 TYR 88 HE2 -0.11 -0.02 -0.10 -0.04 6.85 6.58 2dcyC1 ARG 89 H -0.43 0.19 -0.00 -0.55 8.46 7.66 2dcyC1 ARG 89 HA -1.75 0.13 0.58 -0.75 4.34 2.55 2dcyC1 ARG 89 HB2 -0.75 -0.00 -0.03 -0.04 1.90 1.08 2dcyC1 ARG 89 HB3 -0.60 -0.04 0.04 -0.04 1.80 1.16 2dcyC1 ARG 89 HG2 -0.88 0.06 -0.34 -0.04 1.67 0.48 2dcyC1 ARG 89 HG3 -2.22 0.01 -0.10 -0.04 1.67 -0.68 2dcyC1 ARG 89 HD2 -0.27 -0.01 -0.09 -0.04 3.22 2.81 2dcyC1 ARG 89 HD3 -0.29 -0.08 -0.07 -0.04 3.22 2.73 2dcyC1 PRO 90 HA -0.94 0.02 0.36 -0.51 4.44 3.37 2dcyC1 PRO 90 HB2 -1.66 0.02 -0.13 -0.04 2.28 0.47 2dcyC1 PRO 90 HB3 -0.74 -0.00 -0.05 -0.04 2.02 1.19 2dcyC1 PRO 90 HG2 -0.68 0.01 0.03 -0.04 2.03 1.34 2dcyC1 PRO 90 HG3 -1.05 -0.00 -0.01 -0.04 2.03 0.93 2dcyC1 PRO 90 HD2 -1.01 0.08 0.12 -0.04 3.68 2.83 2dcyC1 PRO 90 HD3 -0.53 0.26 0.17 -0.04 3.65 3.50 2dcyC1 THR 91 H -0.62 0.17 0.16 -0.55 8.28 7.44 2dcyC1 THR 91 HA -1.64 0.18 0.63 -0.75 4.39 2.80 2dcyC1 THR 91 HB -0.91 -0.04 0.09 -0.04 4.32 3.41 2dcyC1 THR 91 HG23 -0.49 0.06 -0.26 -0.04 1.22 0.49 2dcyC1 GLY 92 H -1.28 0.22 -0.02 -0.55 8.43 6.80 2dcyC1 GLY 92 HA2 -0.26 0.07 0.38 -0.51 4.01 3.69 2dcyC1 GLY 92 HA3 -0.28 0.09 0.31 -0.51 4.01 3.61 2dcyC1 THR 93 H 0.02 0.67 0.32 -0.55 8.28 8.74 2dcyC1 THR 93 HA 0.07 0.04 0.64 -0.75 4.39 4.39 2dcyC1 THR 93 HB 0.05 -0.05 0.26 -0.04 4.32 4.53 2dcyC1 THR 93 HG23 0.03 0.02 -0.09 -0.04 1.22 1.15 2dcyC1 TYR 94 H 0.24 0.12 0.27 -0.55 8.29 8.36 2dcyC1 TYR 94 HA 0.03 0.14 0.42 -0.75 4.56 4.39 2dcyC1 TYR 94 HB2 0.15 0.01 0.13 -0.04 3.06 3.30 2dcyC1 TYR 94 HB3 0.04 -0.03 0.19 -0.04 2.98 3.14 2dcyC1 TYR 94 HD2 -0.12 0.01 -0.05 -0.04 7.15 6.95 2dcyC1 TYR 94 HE2 -0.07 0.01 -0.06 -0.04 6.85 6.69 2dcyC1 LYS 95 H -0.71 0.55 0.46 -0.55 8.42 8.16 2dcyC1 LYS 95 HA -0.24 0.19 0.99 -0.75 4.32 4.51 2dcyC1 LYS 95 HB2 -0.42 -0.05 -0.06 -0.04 1.87 1.30 2dcyC1 LYS 95 HB3 -0.19 0.04 0.02 -0.04 1.79 1.62 2dcyC1 LYS 95 HG2 -0.17 0.09 -0.17 -0.04 1.46 1.17 2dcyC1 LYS 95 HG3 -0.21 -0.03 -0.23 -0.04 1.46 0.95 2dcyC1 LYS 95 HD2 -0.07 0.07 -0.33 -0.04 1.69 1.32 2dcyC1 LYS 95 HD3 -0.05 -0.10 -0.13 -0.04 1.68 1.35 2dcyC1 LYS 95 HE2 -0.10 0.02 -0.08 -0.04 2.99 2.80 2dcyC1 LYS 95 HE3 -0.06 0.04 0.03 -0.04 2.99 2.96 2dcyC1 GLY 96 H -1.24 0.18 0.35 -0.55 8.43 7.18 2dcyC1 GLY 96 HA2 -0.31 0.02 0.35 -0.51 4.01 3.56 2dcyC1 GLY 96 HA3 -0.34 0.18 0.57 -0.51 4.01 3.92 2dcyC1 THR 97 H -0.03 0.24 0.22 -0.55 8.28 8.17 2dcyC1 THR 97 HA -0.05 0.27 1.13 -0.75 4.39 4.99 2dcyC1 THR 97 HB 0.06 0.01 0.08 -0.04 4.32 4.43 2dcyC1 THR 97 HG23 0.12 -0.02 -0.14 -0.04 1.22 1.14 2dcyC1 VAL 98 H 0.08 0.60 0.31 -0.55 8.24 8.69 2dcyC1 VAL 98 HA -0.00 0.13 0.67 -0.75 4.13 4.17 2dcyC1 VAL 98 HB -0.07 0.07 -0.09 -0.04 2.12 2.00 2dcyC1 VAL 98 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 2dcyC1 VAL 98 HG23 -0.25 0.02 -0.21 -0.04 0.95 0.47 2dcyC1 LYS 99 H -0.01 0.20 0.14 -0.55 8.42 8.19 2dcyC1 LYS 99 HA 0.11 0.29 1.03 -0.75 4.32 4.99 2dcyC1 LYS 99 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2dcyC1 LYS 99 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 2dcyC1 LYS 99 HG2 0.05 0.03 -0.03 -0.04 1.46 1.46 2dcyC1 LYS 99 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.35 2dcyC1 LYS 99 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2dcyC1 LYS 99 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 2dcyC1 LYS 99 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2dcyC1 LYS 99 HE3 0.03 0.02 -0.08 -0.04 2.99 2.91 2dcyC1 SER 100 H 0.20 0.70 0.24 -0.55 8.46 9.05 2dcyC1 SER 100 HA -0.01 0.03 0.50 -0.75 4.49 4.26 2dcyC1 SER 100 HB2 -0.31 0.08 -0.31 -0.04 3.95 3.37 2dcyC1 SER 100 HB3 -0.04 0.02 -0.08 -0.04 3.93 3.79 2dcyC1 ASP 101 H 0.04 0.15 0.15 -0.55 8.40 8.19 2dcyC1 ASP 101 HA 0.05 0.02 0.40 -0.75 4.63 4.36 2dcyC1 ASP 101 HB2 0.19 0.12 0.02 -0.04 2.71 3.00 2dcyC1 ASP 101 HB3 0.08 0.08 0.27 -0.04 2.70 3.09 2dcyC1 GLY 102 H 0.06 0.01 -0.18 -0.55 8.43 7.77 2dcyC1 GLY 102 HA2 0.04 -0.02 0.28 -0.51 4.01 3.79 2dcyC1 GLY 102 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 2dcyC1 GLY 103 H 0.14 0.49 -0.31 -0.55 8.43 8.19 2dcyC1 GLY 103 HA2 -0.02 0.14 0.89 -0.51 4.01 4.52 2dcyC1 GLY 103 HA3 -0.06 0.08 0.30 -0.51 4.01 3.81 2dcyC1 THR 104 H -0.07 0.20 0.24 -0.55 8.28 8.10 2dcyC1 THR 104 HA 0.11 0.22 0.94 -0.75 4.39 4.89 2dcyC1 THR 104 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 2dcyC1 THR 104 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 2dcyC1 TYR 105 H 0.27 0.66 0.30 -0.55 8.29 8.97 2dcyC1 TYR 105 HA 0.11 0.22 0.87 -0.75 4.56 5.00 2dcyC1 TYR 105 HB2 0.16 -0.03 0.02 -0.04 3.06 3.17 2dcyC1 TYR 105 HB3 0.19 -0.01 -0.20 -0.04 2.98 2.93 2dcyC1 TYR 105 HD2 0.17 0.04 -0.38 -0.04 7.15 6.94 2dcyC1 TYR 105 HE2 0.16 0.14 -0.17 -0.04 6.85 6.94 2dcyC1 ASP 106 H 0.09 0.58 0.24 -0.55 8.40 8.76 2dcyC1 ASP 106 HA -0.04 0.18 1.00 -0.75 4.63 5.01 2dcyC1 ASP 106 HB2 -0.13 0.06 0.09 -0.04 2.71 2.69 2dcyC1 ASP 106 HB3 -0.58 0.02 0.00 -0.04 2.70 2.10 2dcyC1 ILE 107 H -0.40 0.62 0.37 -0.55 8.25 8.29 2dcyC1 ILE 107 HA -0.05 0.38 1.01 -0.75 4.18 4.76 2dcyC1 ILE 107 HB -0.45 -0.11 0.03 -0.04 1.89 1.31 2dcyC1 ILE 107 HG12 0.24 0.02 -0.19 -0.04 1.49 1.52 2dcyC1 ILE 107 HG13 -0.07 -0.06 -0.39 -0.04 1.21 0.65 2dcyC1 ILE 107 HG23 -0.23 0.03 -0.16 -0.04 0.93 0.53 2dcyC1 ILE 107 HD13 -0.27 -0.01 -0.41 -0.04 0.88 0.16 2dcyC1 TYR 108 H 0.03 0.59 0.30 -0.55 8.29 8.65 2dcyC1 TYR 108 HA -0.10 0.43 1.00 -0.75 4.56 5.14 2dcyC1 TYR 108 HB2 -0.20 -0.04 -0.23 -0.04 3.06 2.55 2dcyC1 TYR 108 HB3 -0.16 -0.04 -0.21 -0.04 2.98 2.53 2dcyC1 TYR 108 HD2 -0.13 0.05 -0.55 -0.04 7.15 6.49 2dcyC1 TYR 108 HE2 -0.07 0.07 -0.08 -0.04 6.85 6.73 2dcyC1 THR 109 H 0.10 0.44 0.28 -0.55 8.28 8.55 2dcyC1 THR 109 HA 0.26 0.35 0.91 -0.75 4.39 5.15 2dcyC1 THR 109 HB 0.12 0.05 0.13 -0.04 4.32 4.58 2dcyC1 THR 109 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.03 2dcyC1 THR 110 H 0.25 0.60 0.33 -0.55 8.28 8.91 2dcyC1 THR 110 HA 0.07 0.11 0.64 -0.75 4.39 4.46 2dcyC1 THR 110 HB 0.09 0.02 0.13 -0.04 4.32 4.52 2dcyC1 THR 110 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.96 2dcyC1 THR 111 H 0.03 0.26 0.21 -0.55 8.28 8.24 2dcyC1 THR 111 HA -0.05 0.20 1.05 -0.75 4.39 4.85 2dcyC1 THR 111 HB 0.03 -0.02 0.02 -0.04 4.32 4.30 2dcyC1 THR 111 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 2dcyC1 ARG 112 H -0.33 0.67 0.37 -0.55 8.46 8.61 2dcyC1 ARG 112 HA -0.27 0.14 0.86 -0.75 4.34 4.32 2dcyC1 ARG 112 HB2 -1.66 -0.03 0.01 -0.04 1.90 0.18 2dcyC1 ARG 112 HB3 -0.65 0.06 -0.07 -0.04 1.80 1.11 2dcyC1 ARG 112 HG2 -0.22 -0.09 -0.39 -0.04 1.67 0.94 2dcyC1 ARG 112 HG3 -0.27 0.00 -0.17 -0.04 1.67 1.18 2dcyC1 ARG 112 HD2 -0.20 0.04 0.01 -0.04 3.22 3.03 2dcyC1 ARG 112 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.02 2dcyC1 TYR 113 H -0.56 0.28 0.18 -0.55 8.29 7.65 2dcyC1 TYR 113 HA -0.09 0.14 0.72 -0.75 4.56 4.58 2dcyC1 TYR 113 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 2dcyC1 TYR 113 HB3 -0.07 0.03 -0.11 -0.04 2.98 2.80 2dcyC1 TYR 113 HD2 -0.04 0.00 -0.22 -0.04 7.15 6.85 2dcyC1 TYR 113 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2dcyC1 ASN 114 H 0.14 0.10 -0.02 -0.55 8.53 8.19 2dcyC1 ASN 114 HA 0.08 -0.04 0.23 -0.75 4.76 4.27 2dcyC1 ASN 114 HB2 0.21 -0.05 -0.04 -0.04 2.88 2.96 2dcyC1 ASN 114 HB3 0.03 0.12 0.01 -0.04 2.79 2.91 2dcyC1 ASN 114 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 2dcyC1 ASN 114 HD22 0.07 -0.03 0.02 -0.04 7.74 7.77 2dcyC1 ALA 115 H 0.06 0.31 -0.07 -0.55 8.40 8.15 2dcyC1 ALA 115 HA 0.06 0.24 0.86 -0.75 4.34 4.75 2dcyC1 ALA 115 HB3 -0.02 0.04 -0.21 -0.04 1.41 1.18 2dcyC1 PRO 116 HA 0.05 0.18 0.69 -0.51 4.44 4.85 2dcyC1 PRO 116 HB2 -0.11 -0.02 -0.03 -0.04 2.28 2.08 2dcyC1 PRO 116 HB3 0.23 0.02 0.15 -0.04 2.02 2.39 2dcyC1 PRO 116 HG2 0.07 -0.03 0.05 -0.04 2.03 2.08 2dcyC1 PRO 116 HG3 0.46 0.00 0.09 -0.04 2.03 2.55 2dcyC1 PRO 116 HD2 0.16 0.04 0.21 -0.04 3.68 4.05 2dcyC1 PRO 116 HD3 0.16 0.21 0.26 -0.04 3.65 4.24 2dcyC1 SER 117 H -0.16 0.68 0.31 -0.55 8.46 8.75 2dcyC1 SER 117 HA -0.55 0.16 0.49 -0.75 4.49 3.84 2dcyC1 SER 117 HB2 -1.09 -0.05 0.03 -0.04 3.95 2.80 2dcyC1 SER 117 HB3 -0.30 0.16 -0.35 -0.04 3.93 3.39 2dcyC1 ILE 118 H -1.81 0.19 0.06 -0.55 8.25 6.14 2dcyC1 ILE 118 HA -0.50 0.13 0.44 -0.75 4.18 3.49 2dcyC1 ILE 118 HB -0.51 0.04 0.08 -0.04 1.89 1.46 2dcyC1 ILE 118 HG12 -1.87 -0.03 0.03 -0.04 1.49 -0.42 2dcyC1 ILE 118 HG13 -0.70 0.02 -0.15 -0.04 1.21 0.34 2dcyC1 ILE 118 HG23 -1.12 0.00 -0.02 -0.04 0.93 -0.25 2dcyC1 ILE 118 HD13 -0.55 0.02 -0.11 -0.04 0.88 0.20 2dcyC1 ASP 119 H -0.47 -0.01 -0.44 -0.55 8.40 6.93 2dcyC1 ASP 119 HA -0.19 0.25 0.81 -0.75 4.63 4.74 2dcyC1 ASP 119 HB2 -0.19 -0.02 -0.01 -0.04 2.71 2.44 2dcyC1 ASP 119 HB3 -0.11 0.03 0.05 -0.04 2.70 2.63 2dcyC1 GLY 120 H -0.18 0.36 -0.16 -0.55 8.43 7.90 2dcyC1 GLY 120 HA2 -0.04 0.08 0.30 -0.51 4.01 3.83 2dcyC1 GLY 120 HA3 -0.03 0.10 0.40 -0.51 4.01 3.97 2dcyC1 ASP 121 H 0.02 0.16 0.09 -0.55 8.40 8.13 2dcyC1 ASP 121 HA 0.07 0.09 0.47 -0.75 4.63 4.51 2dcyC1 ASP 121 HB2 0.05 -0.01 0.07 -0.04 2.71 2.77 2dcyC1 ASP 121 HB3 0.08 0.05 -0.02 -0.04 2.70 2.77 2dcyC1 ARG 122 H 0.04 0.06 -0.27 -0.55 8.46 7.74 2dcyC1 ARG 122 HA 0.07 0.19 0.51 -0.75 4.34 4.36 2dcyC1 ARG 122 HB2 0.05 -0.04 0.09 -0.04 1.90 1.95 2dcyC1 ARG 122 HB3 0.06 -0.01 0.01 -0.04 1.80 1.82 2dcyC1 ARG 122 HG2 0.06 0.12 -0.15 -0.04 1.67 1.66 2dcyC1 ARG 122 HG3 0.06 -0.07 -0.53 -0.04 1.67 1.10 2dcyC1 ARG 122 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 2dcyC1 ARG 122 HD3 0.05 0.03 -0.06 -0.04 3.22 3.19 2dcyC1 THR 123 H 0.11 0.61 0.04 -0.55 8.28 8.49 2dcyC1 THR 123 HA 0.08 0.16 0.79 -0.75 4.39 4.67 2dcyC1 THR 123 HB 0.12 0.02 0.01 -0.04 4.32 4.43 2dcyC1 THR 123 HG23 0.01 -0.04 -0.51 -0.04 1.22 0.64 2dcyC1 THR 124 H 0.11 0.19 0.17 -0.55 8.28 8.21 2dcyC1 THR 124 HA -0.07 0.30 0.84 -0.75 4.39 4.71 2dcyC1 THR 124 HB 0.01 0.16 0.22 -0.04 4.32 4.68 2dcyC1 THR 124 HG23 0.08 -0.05 -0.00 -0.04 1.22 1.20 2dcyC1 PHE 125 H -0.31 0.52 0.32 -0.55 8.34 8.32 2dcyC1 PHE 125 HA -0.00 0.08 0.58 -0.75 4.62 4.53 2dcyC1 PHE 125 HB2 0.02 0.16 -0.01 -0.04 3.15 3.28 2dcyC1 PHE 125 HB3 0.07 0.04 -0.08 -0.04 3.06 3.04 2dcyC1 PHE 125 HD2 -0.03 0.05 -0.56 -0.04 7.28 6.70 2dcyC1 PHE 125 HE2 -0.03 0.06 -0.38 -0.04 7.38 6.99 2dcyC1 PHE 125 HZ 0.10 0.11 -0.18 -0.04 7.32 7.30 2dcyC1 THR 126 H 0.07 0.34 0.29 -0.55 8.28 8.44 2dcyC1 THR 126 HA -0.01 0.17 0.98 -0.75 4.39 4.77 2dcyC1 THR 126 HB -0.15 -0.01 0.12 -0.04 4.32 4.24 2dcyC1 THR 126 HG23 0.06 0.03 -0.04 -0.04 1.22 1.23 2dcyC1 GLN 127 H 0.02 0.70 0.32 -0.55 8.47 8.96 2dcyC1 GLN 127 HA -0.31 0.40 1.01 -0.75 4.36 4.70 2dcyC1 GLN 127 HB2 0.21 -0.13 -0.04 -0.04 2.15 2.15 2dcyC1 GLN 127 HB3 -0.45 0.07 -0.10 -0.04 2.02 1.51 2dcyC1 GLN 127 HG2 0.03 0.02 -0.18 -0.04 2.40 2.23 2dcyC1 GLN 127 HG3 0.01 -0.06 -0.34 -0.04 2.39 1.95 2dcyC1 GLN 127 HE21 0.28 -0.01 -0.16 -0.04 6.97 7.04 2dcyC1 GLN 127 HE22 0.17 -0.00 -0.17 -0.04 7.69 7.65 2dcyC1 TYR 128 H -0.41 0.45 0.26 -0.55 8.29 8.04 2dcyC1 TYR 128 HA -0.33 0.27 1.03 -0.75 4.56 4.78 2dcyC1 TYR 128 HB2 -0.79 -0.10 0.02 -0.04 3.06 2.14 2dcyC1 TYR 128 HB3 -1.67 0.04 -0.09 -0.04 2.98 1.22 2dcyC1 TYR 128 HD2 -0.27 0.05 -0.28 -0.04 7.15 6.61 2dcyC1 TYR 128 HE2 -0.08 -0.00 -0.51 -0.04 6.85 6.22 2dcyC1 TRP 129 H 0.01 0.67 0.30 -0.55 7.97 8.41 2dcyC1 TRP 129 HA 0.13 0.22 1.07 -0.75 4.62 5.28 2dcyC1 TRP 129 HB2 0.11 -0.11 -0.08 -0.04 3.23 3.11 2dcyC1 TRP 129 HB3 0.06 0.05 -0.22 -0.04 3.23 3.08 2dcyC1 TRP 129 HD1 -0.02 0.15 -0.53 -0.04 7.22 6.78 2dcyC1 TRP 129 HE1 -0.07 -0.06 -0.32 -0.04 10.20 9.71 2dcyC1 TRP 129 HE3 -0.35 0.03 -0.18 -0.04 7.59 7.05 2dcyC1 TRP 129 HZ2 -0.17 -0.02 -0.20 -0.04 7.44 7.01 2dcyC1 TRP 129 HZ3 -1.25 -0.02 -0.15 -0.04 7.13 5.67 2dcyC1 TRP 129 HH2 -0.46 -0.02 -0.17 -0.04 7.19 6.50 2dcyC1 SER 130 H 0.61 0.63 0.33 -0.55 8.46 9.47 2dcyC1 SER 130 HA 0.38 0.38 0.62 -0.75 4.49 5.12 2dcyC1 SER 130 HB2 0.20 -0.07 0.20 -0.04 3.95 4.24 2dcyC1 SER 130 HB3 0.26 -0.01 -0.07 -0.04 3.93 4.06 2dcyC1 VAL 131 H 0.29 0.69 0.14 -0.55 8.24 8.81 2dcyC1 VAL 131 HA 0.30 0.10 0.99 -0.75 4.13 4.77 2dcyC1 VAL 131 HB 0.16 -0.05 0.05 -0.04 2.12 2.25 2dcyC1 VAL 131 HG13 -0.33 0.08 -0.09 -0.04 0.97 0.59 2dcyC1 VAL 131 HG23 0.08 0.04 -0.26 -0.04 0.95 0.77 2dcyC1 ARG 132 H 0.33 0.61 0.23 -0.55 8.46 9.07 2dcyC1 ARG 132 HA -0.46 0.01 0.49 -0.75 4.34 3.62 2dcyC1 ARG 132 HB2 -0.01 0.06 0.28 -0.04 1.90 2.19 2dcyC1 ARG 132 HB3 0.20 0.12 0.09 -0.04 1.80 2.18 2dcyC1 ARG 132 HG2 -0.19 -0.08 0.19 -0.04 1.67 1.54 2dcyC1 ARG 132 HG3 -0.92 -0.12 0.05 -0.04 1.67 0.64 2dcyC1 ARG 132 HD2 -0.03 -0.08 0.14 -0.04 3.22 3.21 2dcyC1 ARG 132 HD3 -0.02 0.18 0.15 -0.04 3.22 3.49 2dcyC1 GLN 133 H -0.06 0.55 0.45 -0.55 8.47 8.86 2dcyC1 GLN 133 HA 0.07 0.08 0.49 -0.75 4.36 4.25 2dcyC1 GLN 133 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 2dcyC1 GLN 133 HB3 0.05 -0.02 0.04 -0.04 2.02 2.04 2dcyC1 GLN 133 HG2 0.04 0.01 0.02 -0.04 2.40 2.42 2dcyC1 GLN 133 HG3 0.03 0.07 -0.11 -0.04 2.39 2.33 2dcyC1 GLN 133 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.88 2dcyC1 GLN 133 HE22 0.05 -0.00 -0.10 -0.04 7.69 7.60 2dcyC1 SER 134 H 0.09 0.14 -0.02 -0.55 8.46 8.11 2dcyC1 SER 134 HA 0.19 0.11 0.67 -0.75 4.49 4.70 2dcyC1 SER 134 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 2dcyC1 SER 134 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2dcyC1 LYS 135 H -0.15 0.08 0.09 -0.55 8.42 7.89 2dcyC1 LYS 135 HA -0.58 0.12 0.42 -0.75 4.32 3.53 2dcyC1 LYS 135 HB2 -0.28 -0.05 0.12 -0.04 1.87 1.62 2dcyC1 LYS 135 HB3 -0.35 0.09 0.06 -0.04 1.79 1.54 2dcyC1 LYS 135 HG2 -2.03 -0.09 0.09 -0.04 1.46 -0.61 2dcyC1 LYS 135 HG3 -1.07 -0.03 0.06 -0.04 1.46 0.38 2dcyC1 LYS 135 HD2 -0.29 -0.03 0.06 -0.04 1.69 1.38 2dcyC1 LYS 135 HD3 -0.33 0.03 0.12 -0.04 1.68 1.45 2dcyC1 LYS 135 HE2 -1.58 -0.14 -0.09 -0.04 2.99 1.14 2dcyC1 LYS 135 HE3 -0.47 -0.05 -0.03 -0.04 2.99 2.40 2dcyC1 ARG 136 H -0.10 0.66 0.42 -0.55 8.46 8.89 2dcyC1 ARG 136 HA -0.02 0.09 0.65 -0.75 4.34 4.31 2dcyC1 ARG 136 HB2 0.05 0.02 0.25 -0.04 1.90 2.17 2dcyC1 ARG 136 HB3 0.05 -0.10 0.06 -0.04 1.80 1.76 2dcyC1 ARG 136 HG2 0.04 0.18 0.03 -0.04 1.67 1.88 2dcyC1 ARG 136 HG3 0.04 -0.01 0.13 -0.04 1.67 1.78 2dcyC1 ARG 136 HD2 0.16 -0.04 0.06 -0.04 3.22 3.36 2dcyC1 ARG 136 HD3 0.17 -0.08 0.00 -0.04 3.22 3.27 2dcyC1 PRO 137 HA 0.02 0.02 0.57 -0.51 4.44 4.54 2dcyC1 PRO 137 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 2dcyC1 PRO 137 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2dcyC1 PRO 137 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2dcyC1 PRO 137 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 2dcyC1 PRO 137 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 2dcyC1 PRO 137 HD3 -0.01 0.27 0.30 -0.04 3.65 4.17 2dcyC1 THR 138 H 0.07 0.14 0.23 -0.55 8.28 8.18 2dcyC1 THR 138 HA 0.07 0.19 1.01 -0.75 4.39 4.91 2dcyC1 THR 138 HB 0.17 0.05 0.16 -0.04 4.32 4.65 2dcyC1 THR 138 HG23 0.08 0.03 -0.06 -0.04 1.22 1.23 2dcyC1 GLY 139 H 0.10 0.07 0.14 -0.55 8.43 8.19 2dcyC1 GLY 139 HA2 0.10 0.06 0.21 -0.51 4.01 3.86 2dcyC1 GLY 139 HA3 0.07 0.15 0.69 -0.51 4.01 4.42 2dcyC1 SER 140 H 0.04 0.14 -0.21 -0.55 8.46 7.88 2dcyC1 SER 140 HA 0.06 0.16 0.79 -0.75 4.49 4.74 2dcyC1 SER 140 HB2 0.02 0.04 -0.07 -0.04 3.95 3.90 2dcyC1 SER 140 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2dcyC1 ASN 141 H 0.07 0.09 0.13 -0.55 8.53 8.28 2dcyC1 ASN 141 HA 0.10 0.15 0.51 -0.75 4.76 4.76 2dcyC1 ASN 141 HB2 0.13 -0.04 0.11 -0.04 2.88 3.05 2dcyC1 ASN 141 HB3 0.25 0.02 0.00 -0.04 2.79 3.02 2dcyC1 ASN 141 HD21 0.14 0.00 -0.02 -0.04 7.03 7.11 2dcyC1 ASN 141 HD22 0.26 -0.01 -0.01 -0.04 7.74 7.95 2dcyC1 ALA 142 H -0.38 0.59 0.49 -0.55 8.40 8.55 2dcyC1 ALA 142 HA -0.15 0.14 0.92 -0.75 4.34 4.50 2dcyC1 ALA 142 HB3 -0.61 0.02 0.01 -0.04 1.41 0.79 2dcyC1 THR 143 H -0.06 0.24 0.23 -0.55 8.28 8.14 2dcyC1 THR 143 HA -0.10 0.32 1.11 -0.75 4.39 4.97 2dcyC1 THR 143 HB -0.00 -0.04 0.09 -0.04 4.32 4.33 2dcyC1 THR 143 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.92 2dcyC1 ILE 144 H 0.05 0.86 0.31 -0.55 8.25 8.92 2dcyC1 ILE 144 HA 0.12 0.14 0.77 -0.75 4.18 4.46 2dcyC1 ILE 144 HB 0.09 0.00 0.18 -0.04 1.89 2.13 2dcyC1 ILE 144 HG12 0.18 0.07 -0.04 -0.04 1.49 1.65 2dcyC1 ILE 144 HG13 0.29 0.00 -0.34 -0.04 1.21 1.12 2dcyC1 ILE 144 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 2dcyC1 ILE 144 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.88 2dcyC1 THR 145 H 0.08 0.22 -0.04 -0.55 8.28 7.98 2dcyC1 THR 145 HA 0.02 0.14 0.72 -0.75 4.39 4.51 2dcyC1 THR 145 HB -0.02 -0.04 0.23 -0.04 4.32 4.46 2dcyC1 THR 145 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.15 2dcyC1 PHE 146 H 0.13 0.49 0.17 -0.55 8.34 8.58 2dcyC1 PHE 146 HA -0.05 -0.02 0.23 -0.75 4.62 4.02 2dcyC1 PHE 146 HB2 -0.07 0.00 0.05 -0.04 3.15 3.10 2dcyC1 PHE 146 HB3 -0.13 0.27 0.07 -0.04 3.06 3.23 2dcyC1 PHE 146 HD2 -0.21 0.07 -0.03 -0.04 7.28 7.07 2dcyC1 PHE 146 HE2 -0.13 0.01 -0.24 -0.04 7.38 6.98 2dcyC1 PHE 146 HZ -0.79 0.02 -0.21 -0.04 7.32 6.30 2dcyC1 SER 147 H -0.13 0.13 -0.30 -0.55 8.46 7.62 2dcyC1 SER 147 HA -0.52 0.14 0.43 -0.75 4.49 3.79 2dcyC1 SER 147 HB2 -0.30 -0.02 0.03 -0.04 3.95 3.62 2dcyC1 SER 147 HB3 -0.29 0.15 0.15 -0.04 3.93 3.91 2dcyC1 ASN 148 H -0.22 0.37 -0.29 -0.55 8.53 7.84 2dcyC1 ASN 148 HA -0.27 0.06 0.45 -0.75 4.76 4.25 2dcyC1 ASN 148 HB2 -0.32 0.13 0.13 -0.04 2.88 2.79 2dcyC1 ASN 148 HB3 -0.33 0.06 0.02 -0.04 2.79 2.49 2dcyC1 ASN 148 HD21 -0.07 -0.03 0.09 -0.04 7.03 6.98 2dcyC1 ASN 148 HD22 -0.11 -0.07 0.15 -0.04 7.74 7.67 2dcyC1 HIS 149 H -0.44 0.26 -0.23 -0.55 8.41 7.45 2dcyC1 HIS 149 HA -0.67 0.05 0.39 -0.75 4.63 3.64 2dcyC1 HIS 149 HB2 -0.87 0.14 0.11 -0.04 3.26 2.60 2dcyC1 HIS 149 HB3 -1.40 0.00 -0.06 -0.04 3.20 1.70 2dcyC1 HIS 149 HD2 -0.20 0.06 -0.19 -0.04 6.97 6.60 2dcyC1 HIS 149 HE1 -1.57 0.03 -0.16 -0.04 7.75 6.00 2dcyC1 VAL 150 H -0.99 0.55 -0.01 -0.55 8.24 7.24 2dcyC1 VAL 150 HA -0.66 0.03 0.27 -0.75 4.13 3.01 2dcyC1 VAL 150 HB -0.62 0.09 0.15 -0.04 2.12 1.70 2dcyC1 VAL 150 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.62 2dcyC1 VAL 150 HG23 -1.25 0.01 -0.03 -0.04 0.95 -0.36 2dcyC1 ASN 151 H -0.40 0.57 -0.22 -0.55 8.53 7.93 2dcyC1 ASN 151 HA -0.15 0.02 0.39 -0.75 4.76 4.27 2dcyC1 ASN 151 HB2 -0.22 0.09 0.14 -0.04 2.88 2.84 2dcyC1 ASN 151 HB3 -0.14 -0.04 0.00 -0.04 2.79 2.57 2dcyC1 ASN 151 HD21 -0.18 -0.06 -0.03 -0.04 7.03 6.72 2dcyC1 ASN 151 HD22 -0.16 -0.04 -0.05 -0.04 7.74 7.45 2dcyC1 ALA 152 H -0.28 0.52 -0.14 -0.55 8.40 7.95 2dcyC1 ALA 152 HA 0.02 0.02 0.50 -0.75 4.34 4.12 2dcyC1 ALA 152 HB3 -0.09 0.01 0.08 -0.04 1.41 1.38 2dcyC1 TRP 153 H -0.15 0.73 -0.12 -0.55 7.97 7.88 2dcyC1 TRP 153 HA -0.13 -0.02 0.34 -0.75 4.62 4.06 2dcyC1 TRP 153 HB2 -0.14 0.11 0.10 -0.04 3.23 3.26 2dcyC1 TRP 153 HB3 -0.27 0.02 -0.05 -0.04 3.23 2.89 2dcyC1 TRP 153 HD1 -0.13 -0.06 -0.18 -0.04 7.22 6.81 2dcyC1 TRP 153 HE1 0.05 -0.00 -0.22 -0.04 10.20 9.98 2dcyC1 TRP 153 HE3 -0.01 0.05 -0.18 -0.04 7.59 7.40 2dcyC1 TRP 153 HZ2 0.13 0.02 -0.18 -0.04 7.44 7.37 2dcyC1 TRP 153 HZ3 -0.16 -0.03 -0.22 -0.04 7.13 6.68 2dcyC1 TRP 153 HH2 0.25 -0.06 -0.28 -0.04 7.19 7.07 2dcyC1 LYS 154 H 0.05 0.55 -0.17 -0.55 8.42 8.30 2dcyC1 LYS 154 HA 0.03 0.01 0.22 -0.75 4.32 3.83 2dcyC1 LYS 154 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2dcyC1 LYS 154 HB3 -0.03 0.12 0.15 -0.04 1.79 1.99 2dcyC1 LYS 154 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 2dcyC1 LYS 154 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.36 2dcyC1 LYS 154 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2dcyC1 LYS 154 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2dcyC1 LYS 154 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2dcyC1 LYS 154 HE3 -0.03 0.12 -0.03 -0.04 2.99 3.01 2dcyC1 SER 155 H 0.02 0.45 -0.29 -0.55 8.46 8.10 2dcyC1 SER 155 HA -0.07 -0.01 0.29 -0.75 4.49 3.95 2dcyC1 SER 155 HB2 -0.15 -0.09 0.11 -0.04 3.95 3.78 2dcyC1 SER 155 HB3 -0.07 0.04 0.14 -0.04 3.93 4.00 2dcyC1 HIS 156 H 0.12 0.43 -0.42 -0.55 8.41 8.00 2dcyC1 HIS 156 HA -0.05 0.12 0.75 -0.75 4.63 4.69 2dcyC1 HIS 156 HB2 -0.07 0.02 0.04 -0.04 3.26 3.22 2dcyC1 HIS 156 HB3 -0.11 -0.04 0.13 -0.04 3.20 3.14 2dcyC1 HIS 156 HD2 -0.11 0.25 0.07 -0.04 6.97 7.13 2dcyC1 HIS 156 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2dcyC1 GLY 157 H -0.01 0.46 -0.41 -0.55 8.43 7.92 2dcyC1 GLY 157 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 2dcyC1 GLY 157 HA3 -0.02 0.03 0.45 -0.51 4.01 3.95 2dcyC1 MET 158 H -0.05 0.60 -0.19 -0.55 8.47 8.28 2dcyC1 MET 158 HA -0.20 0.12 0.67 -0.75 4.52 4.35 2dcyC1 MET 158 HB2 -0.33 0.01 -0.02 -0.04 2.15 1.77 2dcyC1 MET 158 HB3 -1.58 -0.07 -0.13 -0.04 2.03 0.21 2dcyC1 MET 158 HG2 -0.61 -0.03 -0.16 -0.04 2.63 1.79 2dcyC1 MET 158 HG3 -0.26 0.11 -0.40 -0.04 2.56 1.97 2dcyC1 MET 158 HE3 -1.16 -0.01 -0.06 -0.04 2.10 0.83 2dcyC1 ASN 159 H 0.10 0.23 0.02 -0.55 8.53 8.33 2dcyC1 ASN 159 HA 0.11 0.10 0.73 -0.75 4.76 4.95 2dcyC1 ASN 159 HB2 0.08 -0.02 0.03 -0.04 2.88 2.92 2dcyC1 ASN 159 HB3 0.07 0.08 -0.02 -0.04 2.79 2.88 2dcyC1 ASN 159 HD21 0.02 0.03 -0.11 -0.04 7.03 6.92 2dcyC1 ASN 159 HD22 0.05 0.00 -0.06 -0.04 7.74 7.68 2dcyC1 LEU 160 H 0.16 0.09 0.06 -0.55 8.37 8.14 2dcyC1 LEU 160 HA 0.01 0.06 0.44 -0.75 4.35 4.09 2dcyC1 LEU 160 HB2 0.10 -0.01 0.01 -0.04 1.64 1.71 2dcyC1 LEU 160 HB3 -0.37 0.03 -0.03 -0.04 1.64 1.23 2dcyC1 LEU 160 HG 0.37 0.03 -0.19 -0.04 1.64 1.81 2dcyC1 LEU 160 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.85 2dcyC1 LEU 160 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 2dcyC1 GLY 161 H -0.25 0.01 -0.02 -0.55 8.43 7.63 2dcyC1 GLY 161 HA2 -0.06 0.18 0.26 -0.51 4.01 3.89 2dcyC1 GLY 161 HA3 -0.16 0.13 -0.14 -0.51 4.01 3.33 2dcyC1 SER 162 H -0.01 0.48 0.25 -0.55 8.46 8.64 2dcyC1 SER 162 HA 0.18 0.13 0.58 -0.75 4.49 4.63 2dcyC1 SER 162 HB2 0.09 -0.06 0.13 -0.04 3.95 4.07 2dcyC1 SER 162 HB3 0.07 0.02 0.12 -0.04 3.93 4.09 2dcyC1 ASN 163 H -0.05 0.50 -0.15 -0.55 8.53 8.29 2dcyC1 ASN 163 HA 0.14 0.13 0.73 -0.75 4.76 5.02 2dcyC1 ASN 163 HB2 0.02 0.00 -0.11 -0.04 2.88 2.75 2dcyC1 ASN 163 HB3 -0.03 -0.12 0.02 -0.04 2.79 2.62 2dcyC1 ASN 163 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2dcyC1 ASN 163 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.55 2dcyC1 TRP 164 H 0.44 0.20 0.11 -0.55 7.97 8.17 2dcyC1 TRP 164 HA 0.02 0.04 0.61 -0.75 4.62 4.54 2dcyC1 TRP 164 HB2 0.03 -0.03 0.16 -0.04 3.23 3.36 2dcyC1 TRP 164 HB3 0.05 0.08 0.02 -0.04 3.23 3.34 2dcyC1 TRP 164 HD1 0.03 0.07 -0.22 -0.04 7.22 7.06 2dcyC1 TRP 164 HE1 0.02 0.07 -0.08 -0.04 10.20 10.17 2dcyC1 TRP 164 HE3 0.12 0.03 -0.26 -0.04 7.59 7.44 2dcyC1 TRP 164 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.27 2dcyC1 TRP 164 HZ3 0.19 -0.03 -0.32 -0.04 7.13 6.93 2dcyC1 TRP 164 HH2 0.02 -0.03 -0.21 -0.04 7.19 6.92 2dcyC1 ALA 165 H -0.03 0.48 0.30 -0.55 8.40 8.60 2dcyC1 ALA 165 HA -0.01 0.16 0.75 -0.75 4.34 4.48 2dcyC1 ALA 165 HB3 -0.24 -0.04 0.09 -0.04 1.41 1.18 2dcyC1 TYR 166 H -0.38 -0.01 0.15 -0.55 8.29 7.51 2dcyC1 TYR 166 HA -0.02 0.25 0.36 -0.75 4.56 4.40 2dcyC1 TYR 166 HB2 -0.40 -0.02 -0.01 -0.04 3.06 2.59 2dcyC1 TYR 166 HB3 -0.69 0.04 0.11 -0.04 2.98 2.40 2dcyC1 TYR 166 HD2 -0.09 0.05 -0.25 -0.04 7.15 6.81 2dcyC1 TYR 166 HE2 0.13 0.01 -0.17 -0.04 6.85 6.78 2dcyC1 GLN 167 H 0.35 0.45 0.09 -0.55 8.47 8.82 2dcyC1 GLN 167 HA 0.11 0.25 0.89 -0.75 4.36 4.86 2dcyC1 GLN 167 HB2 0.29 0.03 -0.27 -0.04 2.15 2.17 2dcyC1 GLN 167 HB3 0.37 -0.05 0.03 -0.04 2.02 2.34 2dcyC1 GLN 167 HG2 0.21 -0.00 -0.21 -0.04 2.40 2.35 2dcyC1 GLN 167 HG3 0.09 0.03 -0.10 -0.04 2.39 2.37 2dcyC1 GLN 167 HE21 0.10 0.28 -0.01 -0.04 6.97 7.31 2dcyC1 GLN 167 HE22 -0.32 0.01 -0.13 -0.04 7.69 7.21 2dcyC1 VAL 168 H 0.18 0.79 0.33 -0.55 8.24 8.99 2dcyC1 VAL 168 HA 0.17 0.16 0.88 -0.75 4.13 4.59 2dcyC1 VAL 168 HB 0.04 0.06 -0.38 -0.04 2.12 1.79 2dcyC1 VAL 168 HG13 0.23 -0.05 -0.60 -0.04 0.97 0.52 2dcyC1 VAL 168 HG23 0.19 0.01 -0.33 -0.04 0.95 0.78 2dcyC1 MET 169 H 0.09 0.61 0.29 -0.55 8.47 8.91 2dcyC1 MET 169 HA 0.03 0.13 0.89 -0.75 4.52 4.81 2dcyC1 MET 169 HB2 0.10 -0.00 0.10 -0.04 2.15 2.30 2dcyC1 MET 169 HB3 0.14 0.01 0.20 -0.04 2.03 2.33 2dcyC1 MET 169 HG2 -0.31 -0.01 -0.11 -0.04 2.63 2.16 2dcyC1 MET 169 HG3 -0.19 0.03 -0.23 -0.04 2.56 2.13 2dcyC1 MET 169 HE3 -0.80 -0.01 -0.20 -0.04 2.10 1.05 2dcyC1 ALA 170 H 0.02 0.85 0.24 -0.55 8.40 8.97 2dcyC1 ALA 170 HA 0.03 0.21 0.88 -0.75 4.34 4.71 2dcyC1 ALA 170 HB3 -0.08 -0.01 -0.24 -0.04 1.41 1.04 2dcyC1 THR 171 H 0.12 0.70 0.34 -0.55 8.28 8.90 2dcyC1 THR 171 HA 0.20 0.35 0.82 -0.75 4.39 5.01 2dcyC1 THR 171 HB 0.28 -0.04 0.12 -0.04 4.32 4.63 2dcyC1 THR 171 HG23 0.16 -0.01 -0.26 -0.04 1.22 1.07 2dcyC1 GLU 172 H 0.04 0.52 0.21 -0.55 8.60 8.83 2dcyC1 GLU 172 HA -0.56 0.29 1.03 -0.75 4.29 4.30 2dcyC1 GLU 172 HB2 -0.12 -0.03 -0.00 -0.04 2.09 1.90 2dcyC1 GLU 172 HB3 0.09 -0.07 0.06 -0.04 1.99 2.03 2dcyC1 GLU 172 HG2 -0.30 -0.07 -0.31 -0.04 2.34 1.62 2dcyC1 GLU 172 HG3 -0.26 0.25 0.13 -0.04 2.34 2.42 2dcyC1 GLY 173 H -1.61 0.43 0.26 -0.55 8.43 6.96 2dcyC1 GLY 173 HA2 -0.36 0.21 0.90 -0.51 4.01 4.25 2dcyC1 GLY 173 HA3 -0.78 -0.02 0.25 -0.51 4.01 2.95 2dcyC1 TYR 174 H 0.04 0.61 0.10 -0.55 8.29 8.49 2dcyC1 TYR 174 HA -0.02 0.23 0.65 -0.75 4.56 4.66 2dcyC1 TYR 174 HB2 -0.10 0.01 -0.18 -0.04 3.06 2.75 2dcyC1 TYR 174 HB3 -0.07 -0.03 0.01 -0.04 2.98 2.84 2dcyC1 TYR 174 HD2 -0.02 -0.03 -0.12 -0.04 7.15 6.94 2dcyC1 TYR 174 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.72 2dcyC1 GLN 175 H -0.20 0.50 -0.11 -0.55 8.47 8.11 2dcyC1 GLN 175 HA -0.12 0.39 0.35 -0.75 4.36 4.23 2dcyC1 GLN 175 HB2 -0.46 0.04 -0.12 -0.04 2.15 1.57 2dcyC1 GLN 175 HB3 -0.20 -0.02 0.18 -0.04 2.02 1.94 2dcyC1 GLN 175 HG2 -0.32 0.15 0.12 -0.04 2.40 2.32 2dcyC1 GLN 175 HG3 -1.16 -0.11 -0.08 -0.04 2.39 1.00 2dcyC1 GLN 175 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.88 2dcyC1 GLN 175 HE22 -0.17 -0.02 0.02 -0.04 7.69 7.48 2dcyC1 SER 176 H 0.20 0.07 -0.11 -0.55 8.46 8.08 2dcyC1 SER 176 HA 0.11 0.21 0.78 -0.75 4.49 4.83 2dcyC1 SER 176 HB2 0.26 0.09 0.02 -0.04 3.95 4.28 2dcyC1 SER 176 HB3 0.19 -0.05 -0.12 -0.04 3.93 3.91 2dcyC1 SER 177 H 0.05 0.59 0.27 -0.55 8.46 8.82 2dcyC1 SER 177 HA -0.36 0.13 0.44 -0.75 4.49 3.94 2dcyC1 SER 177 HB2 -0.19 0.04 0.16 -0.04 3.95 3.92 2dcyC1 SER 177 HB3 -0.29 0.13 0.32 -0.04 3.93 4.05 2dcyC1 GLY 178 H -1.19 0.66 0.37 -0.55 8.43 7.72 2dcyC1 GLY 178 HA2 -0.74 0.14 0.26 -0.51 4.01 3.16 2dcyC1 GLY 178 HA3 -1.57 0.03 0.81 -0.51 4.01 2.77 2dcyC1 SER 179 H -0.62 0.55 0.11 -0.55 8.46 7.95 2dcyC1 SER 179 HA -0.10 0.27 0.64 -0.75 4.49 4.55 2dcyC1 SER 179 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 2dcyC1 SER 179 HB3 -0.17 0.01 0.11 -0.04 3.93 3.84 2dcyC1 SER 180 H 0.31 0.66 0.37 -0.55 8.46 9.26 2dcyC1 SER 180 HA 0.29 0.20 0.45 -0.75 4.49 4.67 2dcyC1 SER 180 HB2 0.58 0.09 0.10 -0.04 3.95 4.68 2dcyC1 SER 180 HB3 0.73 -0.01 -0.14 -0.04 3.93 4.46 2dcyC1 ASN 181 H 0.20 0.64 0.29 -0.55 8.53 9.11 2dcyC1 ASN 181 HA -0.01 0.26 0.83 -0.75 4.76 5.08 2dcyC1 ASN 181 HB2 0.07 0.06 -0.04 -0.04 2.88 2.92 2dcyC1 ASN 181 HB3 0.08 -0.13 0.11 -0.04 2.79 2.81 2dcyC1 ASN 181 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 2dcyC1 ASN 181 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72 2dcyC1 VAL 182 H -0.34 0.70 0.39 -0.55 8.24 8.44 2dcyC1 VAL 182 HA 0.06 0.18 1.20 -0.75 4.13 4.82 2dcyC1 VAL 182 HB -0.75 0.01 0.02 -0.04 2.12 1.35 2dcyC1 VAL 182 HG13 0.14 0.01 -0.20 -0.04 0.97 0.87 2dcyC1 VAL 182 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.71 2dcyC1 THR 183 H 0.22 0.53 0.37 -0.55 8.28 8.84 2dcyC1 THR 183 HA 0.19 0.26 0.79 -0.75 4.39 4.88 2dcyC1 THR 183 HB 0.33 -0.06 0.12 -0.04 4.32 4.66 2dcyC1 THR 183 HG23 0.18 0.01 -0.11 -0.04 1.22 1.26 2dcyC1 VAL 184 H 0.31 0.49 0.28 -0.55 8.24 8.78 2dcyC1 VAL 184 HA 0.28 0.24 1.07 -0.75 4.13 4.97 2dcyC1 VAL 184 HB 0.09 -0.05 0.13 -0.04 2.12 2.25 2dcyC1 VAL 184 HG13 0.07 0.03 0.04 -0.04 0.97 1.07 2dcyC1 VAL 184 HG23 0.27 0.01 -0.04 -0.04 0.95 1.15 2dcyC1 TRP 185 H 0.11 0.69 0.27 -0.55 7.97 8.49 2dcyC1 TRP 185 HA 0.30 0.26 0.35 -0.75 4.62 4.77 2dcyC1 TRP 185 HB2 0.17 0.23 0.12 -0.04 3.23 3.71 2dcyC1 TRP 185 HB3 0.14 0.05 -0.14 -0.04 3.23 3.24 2dcyC1 TRP 185 HD1 0.11 0.11 0.02 -0.04 7.22 7.42 2dcyC1 TRP 185 HE1 0.06 -0.03 -0.04 -0.04 10.20 10.15 2dcyC1 TRP 185 HE3 0.12 -0.05 -0.63 -0.04 7.59 6.99 2dcyC1 TRP 185 HZ2 0.03 -0.02 -0.08 -0.04 7.44 7.33 2dcyC1 TRP 185 HZ3 0.08 -0.02 -0.23 -0.04 7.13 6.92 2dcyC1 TRP 185 HH2 0.01 -0.02 -0.22 -0.04 7.19 6.92