============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 31.909 13.437 4.851 -99.200 -91.000 HIS 7 0.900 22.742 15.841 -6.497 -99.200 -91.000 TYR 12 0.840 15.206 25.682 -2.107 -99.200 -91.000 TRP 15 1.040 25.174 30.448 -2.512 -99.200 -91.000 TRP6 15 1.020 22.921 30.912 -3.095 -99.200 -91.000 TRP 33 1.040 31.897 21.318 -2.134 -99.200 -91.000 TRP6 33 1.020 31.420 21.997 0.084 -99.200 -91.000 TRP 34 1.040 31.914 14.882 -5.959 -99.200 -91.000 TRP6 34 1.020 31.471 12.618 -5.447 -99.200 -91.000 PHE 35 1.000 33.163 18.164 2.569 -99.200 -91.000 TRP 36 1.040 40.127 12.687 2.334 -99.200 -91.000 TRP6 36 1.020 42.086 13.641 3.250 -99.200 -91.000 TRP 47 1.040 25.557 25.498 7.291 -99.200 -91.000 TRP6 47 1.020 27.772 25.353 8.110 -99.200 -91.000 PHE 54 1.000 27.757 34.354 -0.382 -99.200 -91.000 TRP 61 1.040 22.346 39.414 2.090 -99.200 -91.000 TRP6 61 1.020 23.427 40.931 0.636 -99.200 -91.000 TRP 76 1.040 30.199 25.223 13.900 -99.200 -91.000 TRP6 76 1.020 29.850 24.575 16.144 -99.200 -91.000 TYR 86 0.840 32.233 14.936 8.815 -99.200 -91.000 PHE 91 1.000 36.969 3.241 23.005 -99.200 -91.000 PHE 96 1.000 30.721 7.031 17.712 -99.200 -91.000 TRP 97 1.040 27.159 8.067 10.312 -99.200 -91.000 TRP6 97 1.020 25.035 7.835 9.300 -99.200 -91.000 PHE 105 1.000 13.509 21.092 7.824 -99.200 -91.000 PHE 111 1.000 25.631 12.478 7.141 -99.200 -91.000 HIS 122 0.900 20.128 2.237 9.278 -99.200 -91.000 PHE 151 1.000 9.864 29.995 22.989 -99.200 -91.000 TYR 156 0.840 11.961 25.156 25.527 -99.200 -91.000 TRP 171 1.040 5.480 20.422 15.705 -99.200 -91.000 TRP6 171 1.020 6.938 21.125 13.980 -99.200 -91.000 PHE 172 1.000 11.831 21.376 15.535 -99.200 -91.000 TYR 180 0.840 21.938 13.801 18.608 -99.200 -91.000 TYR 182 0.840 16.004 15.878 24.218 -99.200 -91.000 PHE 191 1.000 20.782 6.610 12.929 -99.200 -91.000 TRP 196 1.040 40.537 3.596 8.699 -99.200 -91.000 TRP6 196 1.020 41.676 5.411 7.709 -99.200 -91.000 TYR 200 0.840 30.114 8.401 6.250 -99.200 -91.000 PHE 204 1.000 22.261 20.670 1.129 -99.200 -91.000 TYR 207 0.840 11.575 11.671 -0.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aunA1 SER 1 HA -0.02 0.06 0.16 -0.75 4.49 3.94 1aunA1 SER 1 HB2 0.29 0.05 -0.01 -0.04 3.95 4.25 1aunA1 SER 1 HB3 0.38 0.01 0.00 -0.04 3.93 4.28 1aunA1 GLY 2 H -0.11 0.15 0.14 -0.55 8.43 8.06 1aunA1 GLY 2 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.67 1aunA1 GLY 2 HA3 -0.13 0.21 0.42 -0.51 4.01 4.01 1aunA1 VAL 3 H -0.07 0.10 -0.36 -0.55 8.24 7.36 1aunA1 VAL 3 HA 0.13 0.24 0.87 -0.75 4.13 4.62 1aunA1 VAL 3 HB 0.02 -0.08 0.02 -0.04 2.12 2.04 1aunA1 VAL 3 HG13 0.24 -0.00 -0.18 -0.04 0.97 0.98 1aunA1 VAL 3 HG23 0.19 0.05 -0.11 -0.04 0.95 1.04 1aunA1 PHE 4 H -0.17 0.73 0.39 -0.55 8.34 8.74 1aunA1 PHE 4 HA -0.32 0.29 1.06 -0.75 4.62 4.90 1aunA1 PHE 4 HB2 -1.71 -0.01 0.01 -0.04 3.15 1.40 1aunA1 PHE 4 HB3 -0.75 0.01 -0.16 -0.04 3.06 2.12 1aunA1 PHE 4 HD2 -0.43 0.07 -0.23 -0.04 7.28 6.64 1aunA1 PHE 4 HE2 -0.49 -0.00 -0.21 -0.04 7.38 6.64 1aunA1 PHE 4 HZ -1.39 -0.05 -0.23 -0.04 7.32 5.61 1aunA1 GLU 5 H -0.35 0.55 0.36 -0.55 8.60 8.61 1aunA1 GLU 5 HA -0.98 0.28 1.03 -0.75 4.29 3.87 1aunA1 GLU 5 HB2 -1.60 -0.01 0.01 -0.04 2.09 0.45 1aunA1 GLU 5 HB3 -0.60 -0.04 0.18 -0.04 1.99 1.48 1aunA1 GLU 5 HG2 -0.66 -0.00 -0.29 -0.04 2.34 1.35 1aunA1 GLU 5 HG3 -2.07 -0.00 -0.08 -0.04 2.34 0.15 1aunA1 VAL 6 H -0.33 0.75 0.28 -0.55 8.24 8.39 1aunA1 VAL 6 HA -0.22 0.23 0.99 -0.75 4.13 4.38 1aunA1 VAL 6 HB 0.30 -0.05 0.15 -0.04 2.12 2.48 1aunA1 VAL 6 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1aunA1 VAL 6 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 1aunA1 HIS 7 H -0.15 0.78 0.33 -0.55 8.41 8.82 1aunA1 HIS 7 HA -0.07 0.28 1.11 -0.75 4.63 5.19 1aunA1 HIS 7 HB2 -0.19 -0.05 -0.11 -0.04 3.26 2.87 1aunA1 HIS 7 HB3 -0.16 -0.01 0.06 -0.04 3.20 3.05 1aunA1 HIS 7 HD2 -0.06 -0.07 -0.36 -0.04 6.97 6.43 1aunA1 HIS 7 HE1 -0.01 0.20 -0.14 -0.04 7.75 7.75 1aunA1 ASN 8 H -0.49 0.70 0.25 -0.55 8.53 8.45 1aunA1 ASN 8 HA 0.08 0.04 0.99 -0.75 4.76 5.12 1aunA1 ASN 8 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 1aunA1 ASN 8 HB3 -0.18 0.12 0.06 -0.04 2.79 2.75 1aunA1 ASN 8 HD21 -0.21 0.32 -0.00 -0.04 7.03 7.09 1aunA1 ASN 8 HD22 -0.20 0.17 -0.38 -0.04 7.74 7.29 1aunA1 ASN 9 H -0.00 0.58 0.25 -0.55 8.53 8.81 1aunA1 ASN 9 HA -0.04 0.04 0.85 -0.75 4.76 4.86 1aunA1 ASN 9 HB2 0.16 -0.10 -0.10 -0.04 2.88 2.80 1aunA1 ASN 9 HB3 0.03 0.33 0.00 -0.04 2.79 3.12 1aunA1 ASN 9 HD21 0.02 -0.09 -0.07 -0.04 7.03 6.85 1aunA1 ASN 9 HD22 0.00 0.22 -0.00 -0.04 7.74 7.92 1aunA1 CYS 10 H -0.13 -0.01 -0.08 -0.55 8.50 7.73 1aunA1 CYS 10 HA -0.21 0.10 0.60 -0.75 4.58 4.32 1aunA1 CYS 10 HB2 -0.58 0.16 -0.02 -0.04 2.97 2.48 1aunA1 CYS 10 HB3 -1.38 -0.08 0.04 -0.04 2.97 1.51 1aunA1 PRO 11 HA -0.07 0.09 0.44 -0.51 4.44 4.39 1aunA1 PRO 11 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 1aunA1 PRO 11 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 1aunA1 PRO 11 HG2 0.13 -0.02 0.14 -0.04 2.03 2.23 1aunA1 PRO 11 HG3 0.08 0.05 0.11 -0.04 2.03 2.22 1aunA1 PRO 11 HD2 -0.26 0.09 0.27 -0.04 3.68 3.73 1aunA1 PRO 11 HD3 -0.06 0.10 0.23 -0.04 3.65 3.87 1aunA1 TYR 12 H -0.69 0.04 -0.18 -0.55 8.29 6.90 1aunA1 TYR 12 HA -0.01 0.11 0.63 -0.75 4.56 4.53 1aunA1 TYR 12 HB2 0.03 0.00 0.11 -0.04 3.06 3.17 1aunA1 TYR 12 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 1aunA1 TYR 12 HD2 0.02 0.14 -0.14 -0.04 7.15 7.12 1aunA1 TYR 12 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1aunA1 THR 13 H 0.10 0.05 0.17 -0.55 8.28 8.05 1aunA1 THR 13 HA -0.24 0.21 0.57 -0.75 4.39 4.17 1aunA1 THR 13 HB -0.34 -0.08 0.08 -0.04 4.32 3.94 1aunA1 THR 13 HG23 -1.19 0.02 -0.24 -0.04 1.22 -0.24 1aunA1 VAL 14 H -0.37 0.68 0.32 -0.55 8.24 8.32 1aunA1 VAL 14 HA 0.08 0.24 0.94 -0.75 4.13 4.64 1aunA1 VAL 14 HB -0.23 0.02 0.11 -0.04 2.12 1.98 1aunA1 VAL 14 HG13 -0.77 -0.01 -0.21 -0.04 0.97 -0.06 1aunA1 VAL 14 HG23 -0.11 0.02 -0.23 -0.04 0.95 0.60 1aunA1 TRP 15 H 0.44 0.65 0.22 -0.55 7.97 8.74 1aunA1 TRP 15 HA -0.18 0.15 0.96 -0.75 4.62 4.80 1aunA1 TRP 15 HB2 -0.04 -0.01 0.13 -0.04 3.23 3.27 1aunA1 TRP 15 HB3 -0.12 0.11 -0.01 -0.04 3.23 3.17 1aunA1 TRP 15 HD1 -0.18 0.04 -0.15 -0.04 7.22 6.88 1aunA1 TRP 15 HE1 0.07 0.00 -0.12 -0.04 10.20 10.12 1aunA1 TRP 15 HE3 -0.04 0.28 -0.07 -0.04 7.59 7.72 1aunA1 TRP 15 HZ2 -0.02 0.03 -0.10 -0.04 7.44 7.30 1aunA1 TRP 15 HZ3 -0.03 0.00 0.02 -0.04 7.13 7.08 1aunA1 TRP 15 HH2 -0.05 0.06 0.01 -0.04 7.19 7.17 1aunA1 ALA 16 H -0.19 0.40 0.20 -0.55 8.40 8.27 1aunA1 ALA 16 HA -0.05 0.13 0.66 -0.75 4.34 4.33 1aunA1 ALA 16 HB3 0.16 -0.01 0.04 -0.04 1.41 1.56 1aunA1 ALA 17 H -0.24 0.62 0.42 -0.55 8.40 8.65 1aunA1 ALA 17 HA -0.40 0.26 0.88 -0.75 4.34 4.33 1aunA1 ALA 17 HB3 -1.61 -0.01 -0.05 -0.04 1.41 -0.30 1aunA1 ALA 18 H -0.23 0.60 0.21 -0.55 8.40 8.43 1aunA1 ALA 18 HA 0.02 0.25 0.77 -0.75 4.34 4.61 1aunA1 ALA 18 HB3 -0.28 -0.03 -0.00 -0.04 1.41 1.06 1aunA1 THR 19 H 0.23 0.56 0.35 -0.55 8.28 8.87 1aunA1 THR 19 HA 0.09 0.13 0.59 -0.75 4.39 4.45 1aunA1 THR 19 HB 0.25 0.05 -0.03 -0.04 4.32 4.55 1aunA1 THR 19 HG23 0.40 0.00 -0.56 -0.04 1.22 1.02 1aunA1 PRO 20 HA 0.07 0.12 0.35 -0.51 4.44 4.47 1aunA1 PRO 20 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 1aunA1 PRO 20 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 1aunA1 PRO 20 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.94 1aunA1 PRO 20 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1aunA1 PRO 20 HD2 -0.05 0.05 0.42 -0.04 3.68 4.06 1aunA1 PRO 20 HD3 0.04 0.23 0.04 -0.04 3.65 3.92 1aunA1 VAL 21 H -0.02 0.21 -0.22 -0.55 8.24 7.66 1aunA1 VAL 21 HA -0.01 0.19 0.82 -0.75 4.13 4.38 1aunA1 VAL 21 HB 0.04 0.06 0.04 -0.04 2.12 2.22 1aunA1 VAL 21 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1aunA1 VAL 21 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.83 1aunA1 GLY 22 H -0.07 0.17 -0.02 -0.55 8.43 7.96 1aunA1 GLY 22 HA2 -0.53 -0.03 0.27 -0.51 4.01 3.20 1aunA1 GLY 22 HA3 -0.96 0.18 0.75 -0.51 4.01 3.47 1aunA1 GLY 23 H -0.02 0.66 -0.10 -0.55 8.43 8.43 1aunA1 GLY 23 HA2 0.01 0.31 0.33 -0.51 4.01 4.15 1aunA1 GLY 23 HA3 0.06 0.08 0.89 -0.51 4.01 4.54 1aunA1 GLY 24 H -0.14 0.33 0.14 -0.55 8.43 8.22 1aunA1 GLY 24 HA2 -0.62 0.20 0.51 -0.51 4.01 3.59 1aunA1 GLY 24 HA3 -0.34 0.26 0.43 -0.51 4.01 3.85 1aunA1 ARG 25 H -0.71 0.58 0.16 -0.55 8.46 7.93 1aunA1 ARG 25 HA -0.50 0.05 0.68 -0.75 4.34 3.81 1aunA1 ARG 25 HB2 -1.58 0.09 -0.26 -0.04 1.90 0.10 1aunA1 ARG 25 HB3 -1.58 -0.05 -0.11 -0.04 1.80 0.01 1aunA1 ARG 25 HG2 -0.45 -0.03 -0.09 -0.04 1.67 1.06 1aunA1 ARG 25 HG3 -0.39 0.19 -0.27 -0.04 1.67 1.16 1aunA1 ARG 25 HD2 -0.16 0.01 0.06 -0.04 3.22 3.09 1aunA1 ARG 25 HD3 -0.30 -0.07 0.14 -0.04 3.22 2.96 1aunA1 ARG 26 H -0.30 0.14 0.13 -0.55 8.46 7.87 1aunA1 ARG 26 HA -0.76 0.06 0.65 -0.75 4.34 3.53 1aunA1 ARG 26 HB2 -0.21 -0.01 0.08 -0.04 1.90 1.72 1aunA1 ARG 26 HB3 -0.28 0.00 0.12 -0.04 1.80 1.60 1aunA1 ARG 26 HG2 -0.90 0.02 -0.16 -0.04 1.67 0.58 1aunA1 ARG 26 HG3 -0.77 -0.02 -0.07 -0.04 1.67 0.77 1aunA1 ARG 26 HD2 -0.14 0.01 -0.03 -0.04 3.22 3.02 1aunA1 ARG 26 HD3 -0.26 -0.02 -0.12 -0.04 3.22 2.79 1aunA1 LEU 27 H -0.57 0.55 0.28 -0.55 8.37 8.08 1aunA1 LEU 27 HA -0.22 0.16 1.06 -0.75 4.35 4.59 1aunA1 LEU 27 HB2 -0.16 0.03 0.23 -0.04 1.64 1.69 1aunA1 LEU 27 HB3 -0.13 0.09 0.02 -0.04 1.64 1.57 1aunA1 LEU 27 HG -0.18 -0.00 -0.36 -0.04 1.64 1.06 1aunA1 LEU 27 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 1aunA1 LEU 27 HD23 -0.02 0.02 -0.34 -0.04 0.89 0.51 1aunA1 GLU 28 H -0.19 0.13 0.09 -0.55 8.60 8.07 1aunA1 GLU 28 HA -0.23 0.04 0.66 -0.75 4.29 4.01 1aunA1 GLU 28 HB2 -0.12 0.02 0.08 -0.04 2.09 2.03 1aunA1 GLU 28 HB3 -0.11 0.05 0.11 -0.04 1.99 2.01 1aunA1 GLU 28 HG2 -0.23 -0.03 -0.02 -0.04 2.34 2.02 1aunA1 GLU 28 HG3 -0.19 -0.01 -0.03 -0.04 2.34 2.07 1aunA1 ARG 29 H -0.12 0.10 0.05 -0.55 8.46 7.93 1aunA1 ARG 29 HA -0.15 0.12 0.35 -0.75 4.34 3.90 1aunA1 ARG 29 HB2 -0.11 0.26 0.06 -0.04 1.90 2.07 1aunA1 ARG 29 HB3 -0.07 -0.12 0.06 -0.04 1.80 1.63 1aunA1 ARG 29 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.38 1aunA1 ARG 29 HG3 -0.09 -0.04 -0.26 -0.04 1.67 1.25 1aunA1 ARG 29 HD2 -0.05 0.00 -0.13 -0.04 3.22 3.00 1aunA1 ARG 29 HD3 -0.02 -0.09 -0.09 -0.04 3.22 2.98 1aunA1 GLY 30 H -0.19 0.74 0.39 -0.55 8.43 8.83 1aunA1 GLY 30 HA2 0.09 -0.03 0.38 -0.51 4.01 3.95 1aunA1 GLY 30 HA3 0.01 0.06 0.64 -0.51 4.01 4.22 1aunA1 GLN 31 H -0.14 0.49 -0.20 -0.55 8.47 8.07 1aunA1 GLN 31 HA 0.04 0.09 0.74 -0.75 4.36 4.48 1aunA1 GLN 31 HB2 -0.11 0.10 0.15 -0.04 2.15 2.24 1aunA1 GLN 31 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1aunA1 GLN 31 HG2 -0.00 0.00 0.04 -0.04 2.40 2.39 1aunA1 GLN 31 HG3 -0.05 0.05 -0.06 -0.04 2.39 2.28 1aunA1 GLN 31 HE21 -0.06 -0.00 0.06 -0.04 6.97 6.93 1aunA1 GLN 31 HE22 -0.00 0.02 0.06 -0.04 7.69 7.73 1aunA1 SER 32 H 0.12 0.18 0.24 -0.55 8.46 8.47 1aunA1 SER 32 HA 0.01 0.32 1.06 -0.75 4.49 5.12 1aunA1 SER 32 HB2 0.23 -0.03 0.01 -0.04 3.95 4.11 1aunA1 SER 32 HB3 -0.34 -0.01 -0.11 -0.04 3.93 3.43 1aunA1 TRP 33 H 0.04 0.58 0.32 -0.55 7.97 8.37 1aunA1 TRP 33 HA 0.10 0.12 0.84 -0.75 4.62 4.93 1aunA1 TRP 33 HB2 0.01 0.02 -0.09 -0.04 3.23 3.13 1aunA1 TRP 33 HB3 0.01 -0.02 0.13 -0.04 3.23 3.30 1aunA1 TRP 33 HD1 0.15 -0.03 0.07 -0.04 7.22 7.37 1aunA1 TRP 33 HE1 0.09 0.04 -0.08 -0.04 10.20 10.21 1aunA1 TRP 33 HE3 0.07 -0.02 -0.16 -0.04 7.59 7.44 1aunA1 TRP 33 HZ2 -0.17 0.24 -0.44 -0.04 7.44 7.03 1aunA1 TRP 33 HZ3 -0.13 0.04 -0.47 -0.04 7.13 6.52 1aunA1 TRP 33 HH2 -0.36 -0.02 -0.66 -0.04 7.19 6.12 1aunA1 TRP 34 H 0.49 0.21 0.16 -0.55 7.97 8.29 1aunA1 TRP 34 HA -0.17 0.46 1.18 -0.75 4.62 5.34 1aunA1 TRP 34 HB2 0.04 -0.04 0.10 -0.04 3.23 3.29 1aunA1 TRP 34 HB3 -0.03 0.03 0.00 -0.04 3.23 3.18 1aunA1 TRP 34 HD1 0.10 0.02 -0.16 -0.04 7.22 7.14 1aunA1 TRP 34 HE1 0.04 0.00 -0.12 -0.04 10.20 10.09 1aunA1 TRP 34 HE3 -0.08 0.04 -0.14 -0.04 7.59 7.37 1aunA1 TRP 34 HZ2 -0.02 -0.00 -0.07 -0.04 7.44 7.30 1aunA1 TRP 34 HZ3 -0.09 0.00 -0.13 -0.04 7.13 6.87 1aunA1 TRP 34 HH2 -0.06 0.00 -0.08 -0.04 7.19 7.01 1aunA1 PHE 35 H -0.29 0.55 0.34 -0.55 8.34 8.39 1aunA1 PHE 35 HA 0.06 0.12 0.62 -0.75 4.62 4.66 1aunA1 PHE 35 HB2 -0.10 -0.02 0.09 -0.04 3.15 3.09 1aunA1 PHE 35 HB3 -0.55 0.07 -0.17 -0.04 3.06 2.37 1aunA1 PHE 35 HD2 -0.99 0.02 -0.44 -0.04 7.28 5.83 1aunA1 PHE 35 HE2 -0.56 -0.01 -0.26 -0.04 7.38 6.52 1aunA1 PHE 35 HZ -0.49 0.01 -0.18 -0.04 7.32 6.62 1aunA1 TRP 36 H 0.50 0.19 0.16 -0.55 7.97 8.27 1aunA1 TRP 36 HA 0.10 0.35 1.05 -0.75 4.62 5.36 1aunA1 TRP 36 HB2 0.07 -0.02 -0.13 -0.04 3.23 3.11 1aunA1 TRP 36 HB3 0.11 -0.06 0.04 -0.04 3.23 3.28 1aunA1 TRP 36 HD1 0.04 0.03 -0.20 -0.04 7.22 7.04 1aunA1 TRP 36 HE1 0.09 0.05 -0.07 -0.04 10.20 10.24 1aunA1 TRP 36 HE3 0.10 -0.03 -0.13 -0.04 7.59 7.48 1aunA1 TRP 36 HZ2 0.13 -0.02 -0.03 -0.04 7.44 7.48 1aunA1 TRP 36 HZ3 0.08 -0.02 -0.05 -0.04 7.13 7.10 1aunA1 TRP 36 HH2 0.10 -0.02 -0.02 -0.04 7.19 7.21 1aunA1 ALA 37 H -0.31 0.72 0.27 -0.55 8.40 8.53 1aunA1 ALA 37 HA -0.22 0.14 0.85 -0.75 4.34 4.36 1aunA1 ALA 37 HB3 0.08 -0.02 0.00 -0.04 1.41 1.44 1aunA1 PRO 38 HA -1.18 0.09 0.42 -0.51 4.44 3.25 1aunA1 PRO 38 HB2 -0.15 0.03 -0.05 -0.04 2.28 2.08 1aunA1 PRO 38 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1aunA1 PRO 38 HG2 -0.07 0.03 0.05 -0.04 2.03 2.00 1aunA1 PRO 38 HG3 -0.31 0.04 0.03 -0.04 2.03 1.75 1aunA1 PRO 38 HD2 -0.21 0.06 0.17 -0.04 3.68 3.65 1aunA1 PRO 38 HD3 -0.34 0.25 0.21 -0.04 3.65 3.73 1aunA1 PRO 39 HA -0.21 -0.03 0.44 -0.51 4.44 4.13 1aunA1 PRO 39 HB2 0.13 0.04 -0.01 -0.04 2.28 2.40 1aunA1 PRO 39 HB3 -0.25 0.00 0.09 -0.04 2.02 1.82 1aunA1 PRO 39 HG2 0.22 0.03 0.10 -0.04 2.03 2.33 1aunA1 PRO 39 HG3 0.52 0.04 0.07 -0.04 2.03 2.62 1aunA1 PRO 39 HD2 0.20 0.07 0.21 -0.04 3.68 4.12 1aunA1 PRO 39 HD3 0.26 0.17 0.14 -0.04 3.65 4.18 1aunA1 GLY 40 H -0.08 0.08 0.00 -0.55 8.43 7.88 1aunA1 GLY 40 HA2 0.02 0.19 0.33 -0.51 4.01 4.05 1aunA1 GLY 40 HA3 0.03 0.10 0.60 -0.51 4.01 4.23 1aunA1 THR 41 H -0.03 0.33 -0.24 -0.55 8.28 7.79 1aunA1 THR 41 HA -0.00 0.01 0.39 -0.75 4.39 4.04 1aunA1 THR 41 HB 0.12 -0.11 0.06 -0.04 4.32 4.35 1aunA1 THR 41 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1aunA1 LYS 42 H -0.01 0.18 0.27 -0.55 8.42 8.31 1aunA1 LYS 42 HA -0.00 0.10 1.06 -0.75 4.32 4.72 1aunA1 LYS 42 HB2 0.01 -0.00 0.01 -0.04 1.87 1.84 1aunA1 LYS 42 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 1aunA1 LYS 42 HG2 0.04 -0.00 -0.13 -0.04 1.46 1.32 1aunA1 LYS 42 HG3 0.02 0.34 0.02 -0.04 1.46 1.79 1aunA1 LYS 42 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1aunA1 LYS 42 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1aunA1 LYS 42 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 1aunA1 LYS 42 HE3 0.04 0.06 0.03 -0.04 2.99 3.07 1aunA1 MET 43 H -0.03 0.10 0.18 -0.55 8.47 8.18 1aunA1 MET 43 HA -0.02 0.01 0.33 -0.75 4.52 4.09 1aunA1 MET 43 HB2 0.06 0.12 -0.03 -0.04 2.15 2.26 1aunA1 MET 43 HB3 0.17 -0.01 0.19 -0.04 2.03 2.35 1aunA1 MET 43 HG2 0.03 0.01 0.04 -0.04 2.63 2.67 1aunA1 MET 43 HG3 0.01 -0.08 -0.05 -0.04 2.56 2.40 1aunA1 MET 43 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1aunA1 ALA 44 H -0.28 0.32 -0.06 -0.55 8.40 7.83 1aunA1 ALA 44 HA -0.09 0.26 0.88 -0.75 4.34 4.63 1aunA1 ALA 44 HB3 -0.91 0.01 0.02 -0.04 1.41 0.49 1aunA1 ARG 45 H 0.01 0.59 0.40 -0.55 8.46 8.90 1aunA1 ARG 45 HA -0.04 0.28 0.88 -0.75 4.34 4.71 1aunA1 ARG 45 HB2 -0.08 -0.00 0.01 -0.04 1.90 1.78 1aunA1 ARG 45 HB3 -0.28 0.01 -0.09 -0.04 1.80 1.40 1aunA1 ARG 45 HG2 -0.19 0.05 -0.10 -0.04 1.67 1.39 1aunA1 ARG 45 HG3 0.26 -0.06 -0.06 -0.04 1.67 1.77 1aunA1 ARG 45 HD2 -1.25 -0.07 -0.11 -0.04 3.22 1.74 1aunA1 ARG 45 HD3 -0.87 0.02 -0.15 -0.04 3.22 2.17 1aunA1 ILE 46 H 0.12 0.61 0.40 -0.55 8.25 8.82 1aunA1 ILE 46 HA 0.19 0.28 1.03 -0.75 4.18 4.93 1aunA1 ILE 46 HB -0.06 -0.07 0.12 -0.04 1.89 1.84 1aunA1 ILE 46 HG12 0.18 0.05 -0.07 -0.04 1.49 1.61 1aunA1 ILE 46 HG13 0.12 -0.06 -0.42 -0.04 1.21 0.81 1aunA1 ILE 46 HG23 0.10 0.00 -0.07 -0.04 0.93 0.92 1aunA1 ILE 46 HD13 -0.38 -0.02 -0.18 -0.04 0.88 0.26 1aunA1 TRP 47 H 0.05 0.66 0.33 -0.55 7.97 8.47 1aunA1 TRP 47 HA 0.18 0.13 0.63 -0.75 4.62 4.81 1aunA1 TRP 47 HB2 0.03 0.05 0.16 -0.04 3.23 3.43 1aunA1 TRP 47 HB3 -0.00 -0.00 -0.20 -0.04 3.23 2.98 1aunA1 TRP 47 HD1 0.01 0.17 -0.27 -0.04 7.22 7.10 1aunA1 TRP 47 HE1 0.04 0.42 -0.03 -0.04 10.20 10.60 1aunA1 TRP 47 HE3 -0.01 -0.11 -0.55 -0.04 7.59 6.88 1aunA1 TRP 47 HZ2 0.10 0.07 -0.17 -0.04 7.44 7.40 1aunA1 TRP 47 HZ3 0.07 -0.00 -0.26 -0.04 7.13 6.89 1aunA1 TRP 47 HH2 0.18 0.22 -0.23 -0.04 7.19 7.31 1aunA1 GLY 48 H 0.30 0.23 0.19 -0.55 8.43 8.60 1aunA1 GLY 48 HA2 -0.21 0.20 0.84 -0.51 4.01 4.34 1aunA1 GLY 48 HA3 -0.64 -0.03 0.22 -0.51 4.01 3.05 1aunA1 ARG 49 H -0.01 0.41 0.12 -0.55 8.46 8.42 1aunA1 ARG 49 HA 0.14 0.25 0.82 -0.75 4.34 4.80 1aunA1 ARG 49 HB2 0.14 -0.07 0.10 -0.04 1.90 2.03 1aunA1 ARG 49 HB3 0.07 0.01 -0.03 -0.04 1.80 1.81 1aunA1 ARG 49 HG2 0.36 0.02 -0.18 -0.04 1.67 1.83 1aunA1 ARG 49 HG3 0.03 -0.07 -0.34 -0.04 1.67 1.26 1aunA1 ARG 49 HD2 0.13 -0.17 -0.18 -0.04 3.22 2.95 1aunA1 ARG 49 HD3 0.21 0.06 -0.11 -0.04 3.22 3.34 1aunA1 THR 50 H 0.04 0.26 0.16 -0.55 8.28 8.20 1aunA1 THR 50 HA 0.22 0.23 1.08 -0.75 4.39 5.17 1aunA1 THR 50 HB -0.08 -0.03 0.09 -0.04 4.32 4.26 1aunA1 THR 50 HG23 0.02 0.03 -0.16 -0.04 1.22 1.08 1aunA1 ASN 51 H 0.18 0.21 0.18 -0.55 8.53 8.55 1aunA1 ASN 51 HA -0.00 0.06 0.42 -0.75 4.76 4.48 1aunA1 ASN 51 HB2 -0.05 -0.01 -0.08 -0.04 2.88 2.70 1aunA1 ASN 51 HB3 -0.06 -0.01 0.19 -0.04 2.79 2.86 1aunA1 ASN 51 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1aunA1 ASN 51 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1aunA1 CYS 52 H -1.14 0.04 -0.04 -0.55 8.50 6.82 1aunA1 CYS 52 HA -0.89 0.33 1.02 -0.75 4.58 4.29 1aunA1 CYS 52 HB2 -3.34 -0.06 -0.12 -0.04 2.97 -0.59 1aunA1 CYS 52 HB3 -1.63 -0.01 -0.13 -0.04 2.97 1.16 1aunA1 ASN 53 H -1.59 0.45 0.10 -0.55 8.53 6.94 1aunA1 ASN 53 HA -0.58 0.08 0.65 -0.75 4.76 4.15 1aunA1 ASN 53 HB2 -0.82 0.06 -0.24 -0.04 2.88 1.84 1aunA1 ASN 53 HB3 -2.47 -0.05 0.13 -0.04 2.79 0.36 1aunA1 ASN 53 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.96 1aunA1 ASN 53 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1aunA1 PHE 54 H -0.23 0.21 0.08 -0.55 8.34 7.86 1aunA1 PHE 54 HA -0.32 0.27 0.86 -0.75 4.62 4.68 1aunA1 PHE 54 HB2 -0.11 -0.01 -0.06 -0.04 3.15 2.93 1aunA1 PHE 54 HB3 -0.11 0.01 -0.14 -0.04 3.06 2.78 1aunA1 PHE 54 HD2 -0.29 -0.04 -0.61 -0.04 7.28 6.30 1aunA1 PHE 54 HE2 -0.60 0.01 -0.55 -0.04 7.38 6.20 1aunA1 PHE 54 HZ -0.26 0.10 -0.40 -0.04 7.32 6.73 1aunA1 ASP 55 H 0.09 0.47 0.22 -0.55 8.40 8.63 1aunA1 ASP 55 HA 0.03 0.21 0.73 -0.75 4.63 4.83 1aunA1 ASP 55 HB2 0.04 -0.07 0.23 -0.04 2.71 2.87 1aunA1 ASP 55 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 1aunA1 GLY 56 H 0.03 0.16 0.18 -0.55 8.43 8.25 1aunA1 GLY 56 HA2 0.02 0.16 0.43 -0.51 4.01 4.10 1aunA1 GLY 56 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 1aunA1 ALA 57 H 0.03 -0.00 -0.16 -0.55 8.40 7.72 1aunA1 ALA 57 HA 0.01 0.23 0.66 -0.75 4.34 4.48 1aunA1 ALA 57 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1aunA1 GLY 58 H 0.03 0.23 -0.42 -0.55 8.43 7.72 1aunA1 GLY 58 HA2 -0.13 0.05 0.21 -0.51 4.01 3.63 1aunA1 GLY 58 HA3 -0.08 0.16 0.65 -0.51 4.01 4.23 1aunA1 ARG 59 H 0.10 -0.07 -0.05 -0.55 8.46 7.90 1aunA1 ARG 59 HA 0.18 0.45 1.05 -0.75 4.34 5.28 1aunA1 ARG 59 HB2 0.10 0.14 0.12 -0.04 1.90 2.22 1aunA1 ARG 59 HB3 0.08 -0.01 -0.03 -0.04 1.80 1.80 1aunA1 ARG 59 HG2 0.08 -0.22 0.08 -0.04 1.67 1.57 1aunA1 ARG 59 HG3 0.11 0.04 -0.15 -0.04 1.67 1.63 1aunA1 ARG 59 HD2 0.07 0.07 -0.02 -0.04 3.22 3.30 1aunA1 ARG 59 HD3 0.06 0.01 -0.01 -0.04 3.22 3.23 1aunA1 GLY 60 H 0.16 0.75 0.19 -0.55 8.43 8.99 1aunA1 GLY 60 HA2 0.03 0.01 0.40 -0.51 4.01 3.93 1aunA1 GLY 60 HA3 -0.73 0.19 0.60 -0.51 4.01 3.57 1aunA1 TRP 61 H -1.37 0.48 0.27 -0.55 7.97 6.81 1aunA1 TRP 61 HA -0.23 0.04 0.65 -0.75 4.62 4.32 1aunA1 TRP 61 HB2 -0.16 0.05 0.03 -0.04 3.23 3.12 1aunA1 TRP 61 HB3 -0.15 0.06 -0.18 -0.04 3.23 2.91 1aunA1 TRP 61 HD1 -0.18 0.07 -0.32 -0.04 7.22 6.75 1aunA1 TRP 61 HE1 -0.15 0.01 -0.10 -0.04 10.20 9.92 1aunA1 TRP 61 HE3 -0.16 -0.05 -0.23 -0.04 7.59 7.12 1aunA1 TRP 61 HZ2 -0.11 -0.00 -0.05 -0.04 7.44 7.24 1aunA1 TRP 61 HZ3 -0.09 -0.02 -0.05 -0.04 7.13 6.92 1aunA1 TRP 61 HH2 -0.08 -0.03 -0.05 -0.04 7.19 6.99 1aunA1 CYS 62 H -0.00 0.23 0.14 -0.55 8.50 8.33 1aunA1 CYS 62 HA -0.39 0.27 0.85 -0.75 4.58 4.55 1aunA1 CYS 62 HB2 -0.04 -0.09 -0.13 -0.04 2.97 2.66 1aunA1 CYS 62 HB3 -0.13 0.15 -0.12 -0.04 2.97 2.83 1aunA1 GLN 63 H -0.10 0.53 0.24 -0.55 8.47 8.59 1aunA1 GLN 63 HA 0.03 0.01 0.44 -0.75 4.36 4.09 1aunA1 GLN 63 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 1aunA1 GLN 63 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 1aunA1 GLN 63 HG2 -0.00 0.18 -0.15 -0.04 2.40 2.39 1aunA1 GLN 63 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 1aunA1 GLN 63 HE21 -0.04 -0.08 -0.10 -0.04 6.97 6.71 1aunA1 GLN 63 HE22 -0.03 0.10 -0.20 -0.04 7.69 7.52 1aunA1 THR 64 H -0.00 0.20 0.00 -0.55 8.28 7.93 1aunA1 THR 64 HA 0.03 0.27 0.75 -0.75 4.39 4.68 1aunA1 THR 64 HB 0.03 0.36 0.14 -0.04 4.32 4.81 1aunA1 THR 64 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1aunA1 GLY 65 H 0.04 0.58 0.04 -0.55 8.43 8.55 1aunA1 GLY 65 HA2 0.06 0.09 0.14 -0.51 4.01 3.79 1aunA1 GLY 65 HA3 0.33 0.08 0.31 -0.51 4.01 4.22 1aunA1 ASP 66 H 0.09 0.17 -0.44 -0.55 8.40 7.68 1aunA1 ASP 66 HA 0.14 0.04 0.26 -0.75 4.63 4.32 1aunA1 ASP 66 HB2 0.06 0.26 0.05 -0.04 2.71 3.04 1aunA1 ASP 66 HB3 0.07 0.00 0.09 -0.04 2.70 2.82 1aunA1 CYS 67 H 0.21 0.20 0.04 -0.55 8.50 8.41 1aunA1 CYS 67 HA 0.20 0.36 0.88 -0.75 4.58 5.27 1aunA1 CYS 67 HB2 0.31 0.05 -0.07 -0.04 2.97 3.22 1aunA1 CYS 67 HB3 0.59 0.08 -0.16 -0.04 2.97 3.44 1aunA1 GLY 68 H 0.10 0.24 -0.22 -0.55 8.43 8.00 1aunA1 GLY 68 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 1aunA1 GLY 68 HA3 0.07 0.09 0.31 -0.51 4.01 3.97 1aunA1 GLY 69 H 0.11 -0.01 -0.20 -0.55 8.43 7.78 1aunA1 GLY 69 HA2 0.11 0.18 0.33 -0.51 4.01 4.13 1aunA1 GLY 69 HA3 0.11 0.05 0.39 -0.51 4.01 4.05 1aunA1 VAL 70 H 0.14 0.21 -0.43 -0.55 8.24 7.62 1aunA1 VAL 70 HA 0.14 0.31 1.04 -0.75 4.13 4.88 1aunA1 VAL 70 HB 0.00 -0.07 -0.05 -0.04 2.12 1.96 1aunA1 VAL 70 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 1aunA1 VAL 70 HG23 0.06 0.02 -0.22 -0.04 0.95 0.77 1aunA1 LEU 71 H -0.21 0.41 0.17 -0.55 8.37 8.19 1aunA1 LEU 71 HA -0.68 0.06 0.41 -0.75 4.35 3.38 1aunA1 LEU 71 HB2 -1.22 -0.05 -0.02 -0.04 1.64 0.30 1aunA1 LEU 71 HB3 -0.39 0.00 0.14 -0.04 1.64 1.35 1aunA1 LEU 71 HG -0.32 0.07 -0.38 -0.04 1.64 0.97 1aunA1 LEU 71 HD13 -0.38 -0.03 -0.16 -0.04 0.93 0.33 1aunA1 LEU 71 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.52 1aunA1 GLU 72 H -0.14 0.09 -0.06 -0.55 8.60 7.94 1aunA1 GLU 72 HA -0.13 0.12 0.52 -0.75 4.29 4.04 1aunA1 GLU 72 HB2 -0.06 -0.04 0.15 -0.04 2.09 2.10 1aunA1 GLU 72 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 1aunA1 GLU 72 HG2 -0.12 0.11 0.06 -0.04 2.34 2.34 1aunA1 GLU 72 HG3 -0.14 -0.10 -0.06 -0.04 2.34 1.99 1aunA1 CYS 73 H -0.08 0.35 -0.15 -0.55 8.50 8.07 1aunA1 CYS 73 HA 0.07 -0.02 0.30 -0.75 4.58 4.18 1aunA1 CYS 73 HB2 -0.03 0.10 0.11 -0.04 2.97 3.10 1aunA1 CYS 73 HB3 0.27 0.15 -0.01 -0.04 2.97 3.34 1aunA1 LYS 74 H 0.10 0.01 0.22 -0.55 8.42 8.19 1aunA1 LYS 74 HA 0.06 0.20 0.83 -0.75 4.32 4.65 1aunA1 LYS 74 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1aunA1 LYS 74 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1aunA1 LYS 74 HG2 0.02 -0.06 0.01 -0.04 1.46 1.38 1aunA1 LYS 74 HG3 0.02 0.02 0.04 -0.04 1.46 1.51 1aunA1 LYS 74 HD2 0.03 0.15 -0.51 -0.04 1.69 1.32 1aunA1 LYS 74 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1aunA1 LYS 74 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1aunA1 LYS 74 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 1aunA1 GLY 75 H 0.15 -0.01 0.13 -0.55 8.43 8.15 1aunA1 GLY 75 HA2 -0.01 0.20 0.80 -0.51 4.01 4.49 1aunA1 GLY 75 HA3 0.01 0.00 0.26 -0.51 4.01 3.78 1aunA1 TRP 76 H -0.01 0.08 0.08 -0.55 7.97 7.57 1aunA1 TRP 76 HA -0.21 0.09 0.32 -0.75 4.62 4.06 1aunA1 TRP 76 HB2 -0.13 -0.02 0.04 -0.04 3.23 3.07 1aunA1 TRP 76 HB3 -0.33 0.08 0.02 -0.04 3.23 2.97 1aunA1 TRP 76 HD1 0.01 -0.00 -0.30 -0.04 7.22 6.89 1aunA1 TRP 76 HE1 -0.03 0.10 -0.07 -0.04 10.20 10.15 1aunA1 TRP 76 HE3 -0.12 0.01 -0.03 -0.04 7.59 7.41 1aunA1 TRP 76 HZ2 -0.07 0.12 -0.01 -0.04 7.44 7.43 1aunA1 TRP 76 HZ3 -0.08 -0.02 -0.04 -0.04 7.13 6.95 1aunA1 TRP 76 HH2 -0.07 -0.02 -0.03 -0.04 7.19 7.02 1aunA1 GLY 77 H -0.84 0.06 0.01 -0.55 8.43 7.10 1aunA1 GLY 77 HA2 0.17 0.21 0.22 -0.51 4.01 4.10 1aunA1 GLY 77 HA3 -0.11 0.09 0.04 -0.51 4.01 3.52 1aunA1 LYS 78 H 0.06 0.23 -0.19 -0.55 8.42 7.97 1aunA1 LYS 78 HA -0.01 0.10 0.52 -0.75 4.32 4.18 1aunA1 LYS 78 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1aunA1 LYS 78 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1aunA1 LYS 78 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1aunA1 LYS 78 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 1aunA1 LYS 78 HD2 -0.00 0.13 -0.09 -0.04 1.69 1.69 1aunA1 LYS 78 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1aunA1 LYS 78 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 1aunA1 LYS 78 HE3 -0.01 -0.07 0.00 -0.04 2.99 2.87 1aunA1 PRO 79 HA -0.08 0.02 0.31 -0.51 4.44 4.19 1aunA1 PRO 79 HB2 -0.04 -0.00 -0.07 -0.04 2.28 2.12 1aunA1 PRO 79 HB3 -0.06 0.08 0.05 -0.04 2.02 2.05 1aunA1 PRO 79 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 1aunA1 PRO 79 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 1aunA1 PRO 79 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1aunA1 PRO 79 HD3 -0.04 0.20 0.25 -0.04 3.65 4.02 1aunA1 PRO 80 HA -0.03 0.28 0.41 -0.51 4.44 4.59 1aunA1 PRO 80 HB2 0.08 0.00 -0.20 -0.04 2.28 2.12 1aunA1 PRO 80 HB3 0.04 -0.05 -0.18 -0.04 2.02 1.80 1aunA1 PRO 80 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 1aunA1 PRO 80 HG3 0.05 -0.05 -0.13 -0.04 2.03 1.86 1aunA1 PRO 80 HD2 0.01 0.17 0.28 -0.04 3.68 4.09 1aunA1 PRO 80 HD3 0.00 0.07 0.10 -0.04 3.65 3.78 1aunA1 ASN 81 H -0.06 0.67 -0.03 -0.55 8.53 8.56 1aunA1 ASN 81 HA -0.00 -0.03 0.46 -0.75 4.76 4.42 1aunA1 ASN 81 HB2 0.01 0.05 0.01 -0.04 2.88 2.91 1aunA1 ASN 81 HB3 -0.00 0.09 -0.06 -0.04 2.79 2.78 1aunA1 ASN 81 HD21 -0.37 -0.02 -0.14 -0.04 7.03 6.46 1aunA1 ASN 81 HD22 -0.19 0.05 0.11 -0.04 7.74 7.66 1aunA1 THR 82 H -0.05 -0.14 0.18 -0.55 8.28 7.73 1aunA1 THR 82 HA 0.04 0.29 0.76 -0.75 4.39 4.72 1aunA1 THR 82 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 1aunA1 THR 82 HG23 0.13 0.03 0.07 -0.04 1.22 1.41 1aunA1 LEU 83 H 0.04 0.48 0.40 -0.55 8.37 8.75 1aunA1 LEU 83 HA 0.08 0.34 1.19 -0.75 4.35 5.21 1aunA1 LEU 83 HB2 -0.07 -0.13 0.10 -0.04 1.64 1.50 1aunA1 LEU 83 HB3 -0.09 0.03 -0.11 -0.04 1.64 1.43 1aunA1 LEU 83 HG -0.18 0.22 -0.19 -0.04 1.64 1.44 1aunA1 LEU 83 HD13 -0.36 -0.04 -0.11 -0.04 0.93 0.38 1aunA1 LEU 83 HD23 -0.35 0.02 -0.21 -0.04 0.89 0.31 1aunA1 ALA 84 H 0.03 0.61 0.35 -0.55 8.40 8.85 1aunA1 ALA 84 HA 0.07 0.23 0.97 -0.75 4.34 4.86 1aunA1 ALA 84 HB3 -0.70 -0.01 0.09 -0.04 1.41 0.74 1aunA1 GLU 85 H 0.31 0.70 0.31 -0.55 8.60 9.38 1aunA1 GLU 85 HA 0.03 0.32 1.07 -0.75 4.29 4.96 1aunA1 GLU 85 HB2 0.11 -0.07 -0.02 -0.04 2.09 2.06 1aunA1 GLU 85 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 1aunA1 GLU 85 HG2 -0.14 0.07 -0.15 -0.04 2.34 2.08 1aunA1 GLU 85 HG3 -0.01 -0.08 -0.38 -0.04 2.34 1.84 1aunA1 TYR 86 H -0.15 0.54 0.24 -0.55 8.29 8.37 1aunA1 TYR 86 HA 0.26 0.31 0.86 -0.75 4.56 5.24 1aunA1 TYR 86 HB2 0.13 -0.03 -0.04 -0.04 3.06 3.07 1aunA1 TYR 86 HB3 0.33 0.04 -0.38 -0.04 2.98 2.93 1aunA1 TYR 86 HD2 -0.00 -0.01 -0.43 -0.04 7.15 6.66 1aunA1 TYR 86 HE2 -0.22 0.02 -0.22 -0.04 6.85 6.38 1aunA1 ALA 87 H 0.35 0.54 0.27 -0.55 8.40 9.01 1aunA1 ALA 87 HA 0.10 0.29 0.83 -0.75 4.34 4.80 1aunA1 ALA 87 HB3 0.11 -0.03 0.11 -0.04 1.41 1.57 1aunA1 LEU 88 H 0.15 0.69 0.19 -0.55 8.37 8.85 1aunA1 LEU 88 HA 0.09 0.07 0.97 -0.75 4.35 4.72 1aunA1 LEU 88 HB2 -0.04 -0.10 0.08 -0.04 1.64 1.54 1aunA1 LEU 88 HB3 -0.13 -0.06 0.07 -0.04 1.64 1.48 1aunA1 LEU 88 HG 0.30 0.06 -0.07 -0.04 1.64 1.89 1aunA1 LEU 88 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.82 1aunA1 LEU 88 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.75 1aunA1 ASN 89 H -0.06 0.08 0.07 -0.55 8.53 8.07 1aunA1 ASN 89 HA -0.04 -0.02 0.26 -0.75 4.76 4.21 1aunA1 ASN 89 HB2 -0.02 0.13 0.12 -0.04 2.88 3.08 1aunA1 ASN 89 HB3 0.03 0.02 0.17 -0.04 2.79 2.97 1aunA1 ASN 89 HD21 -2.00 0.00 -0.00 -0.04 7.03 4.99 1aunA1 ASN 89 HD22 -0.33 0.05 0.01 -0.04 7.74 7.43 1aunA1 GLN 90 H 0.17 0.58 0.01 -0.55 8.47 8.69 1aunA1 GLN 90 HA 0.15 0.14 0.62 -0.75 4.36 4.52 1aunA1 GLN 90 HB2 0.57 0.13 0.03 -0.04 2.15 2.84 1aunA1 GLN 90 HB3 0.19 -0.15 0.13 -0.04 2.02 2.15 1aunA1 GLN 90 HG2 0.23 -0.00 -0.39 -0.04 2.40 2.19 1aunA1 GLN 90 HG3 0.17 -0.03 -0.05 -0.04 2.39 2.44 1aunA1 GLN 90 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1aunA1 GLN 90 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 1aunA1 PHE 91 H 0.29 0.10 0.10 -0.55 8.34 8.29 1aunA1 PHE 91 HA 0.09 -0.01 0.37 -0.75 4.62 4.32 1aunA1 PHE 91 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 1aunA1 PHE 91 HB3 0.10 0.03 0.04 -0.04 3.06 3.19 1aunA1 PHE 91 HD2 0.07 0.02 -0.05 -0.04 7.28 7.28 1aunA1 PHE 91 HE2 0.04 0.01 -0.01 -0.04 7.38 7.39 1aunA1 PHE 91 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 1aunA1 SER 92 H -0.82 0.09 0.17 -0.55 8.46 7.35 1aunA1 SER 92 HA -0.39 0.00 0.33 -0.75 4.49 3.68 1aunA1 SER 92 HB2 -0.17 0.00 0.14 -0.04 3.95 3.89 1aunA1 SER 92 HB3 -0.53 -0.06 -0.06 -0.04 3.93 3.24 1aunA1 ASN 93 H -0.04 0.14 -0.15 -0.55 8.53 7.95 1aunA1 ASN 93 HA 0.06 0.02 0.27 -0.75 4.76 4.35 1aunA1 ASN 93 HB2 0.04 -0.06 -0.10 -0.04 2.88 2.72 1aunA1 ASN 93 HB3 0.02 0.17 0.06 -0.04 2.79 3.00 1aunA1 ASN 93 HD21 0.20 0.12 0.05 -0.04 7.03 7.35 1aunA1 ASN 93 HD22 0.08 0.01 0.09 -0.04 7.74 7.88 1aunA1 LEU 94 H 0.07 0.44 -0.25 -0.55 8.37 8.08 1aunA1 LEU 94 HA -0.04 0.15 1.12 -0.75 4.35 4.83 1aunA1 LEU 94 HB2 -0.05 0.12 -0.11 -0.04 1.64 1.55 1aunA1 LEU 94 HB3 -0.50 0.05 -0.14 -0.04 1.64 1.01 1aunA1 LEU 94 HG -0.05 0.17 -0.29 -0.04 1.64 1.43 1aunA1 LEU 94 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.61 1aunA1 LEU 94 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.57 1aunA1 ASP 95 H -0.02 0.77 0.34 -0.55 8.40 8.95 1aunA1 ASP 95 HA 0.14 0.10 1.00 -0.75 4.63 5.11 1aunA1 ASP 95 HB2 0.23 0.01 0.13 -0.04 2.71 3.03 1aunA1 ASP 95 HB3 0.18 0.07 -0.02 -0.04 2.70 2.89 1aunA1 PHE 96 H 0.39 0.62 0.36 -0.55 8.34 9.16 1aunA1 PHE 96 HA 0.04 0.31 1.03 -0.75 4.62 5.25 1aunA1 PHE 96 HB2 0.09 -0.06 0.15 -0.04 3.15 3.28 1aunA1 PHE 96 HB3 0.05 0.03 -0.01 -0.04 3.06 3.08 1aunA1 PHE 96 HD2 0.03 0.03 -0.11 -0.04 7.28 7.18 1aunA1 PHE 96 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 1aunA1 PHE 96 HZ 0.08 -0.00 -0.11 -0.04 7.32 7.25 1aunA1 TRP 97 H -0.22 0.73 0.38 -0.55 7.97 8.30 1aunA1 TRP 97 HA 0.20 0.17 0.79 -0.75 4.62 5.03 1aunA1 TRP 97 HB2 -0.05 0.06 0.09 -0.04 3.23 3.29 1aunA1 TRP 97 HB3 -0.03 -0.08 -0.11 -0.04 3.23 2.97 1aunA1 TRP 97 HD1 -0.10 -0.10 -0.51 -0.04 7.22 6.47 1aunA1 TRP 97 HE1 0.00 -0.08 -0.47 -0.04 10.20 9.62 1aunA1 TRP 97 HE3 -0.69 0.02 -0.29 -0.04 7.59 6.59 1aunA1 TRP 97 HZ2 -0.11 -0.03 -0.07 -0.04 7.44 7.18 1aunA1 TRP 97 HZ3 -0.47 0.03 -0.12 -0.04 7.13 6.53 1aunA1 TRP 97 HH2 -0.36 0.51 0.09 -0.04 7.19 7.39 1aunA1 ASP 98 H 0.61 0.58 0.40 -0.55 8.40 9.43 1aunA1 ASP 98 HA 0.23 0.14 0.61 -0.75 4.63 4.85 1aunA1 ASP 98 HB2 0.38 0.11 0.24 -0.04 2.71 3.40 1aunA1 ASP 98 HB3 0.29 0.15 -0.01 -0.04 2.70 3.08 1aunA1 ILE 99 H 0.27 0.37 0.32 -0.55 8.25 8.66 1aunA1 ILE 99 HA 0.25 0.35 1.10 -0.75 4.18 5.12 1aunA1 ILE 99 HB 0.20 0.01 0.06 -0.04 1.89 2.12 1aunA1 ILE 99 HG12 0.31 0.05 -0.05 -0.04 1.49 1.75 1aunA1 ILE 99 HG13 0.41 -0.03 -0.19 -0.04 1.21 1.36 1aunA1 ILE 99 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.97 1aunA1 ILE 99 HD13 0.20 -0.02 -0.25 -0.04 0.88 0.78 1aunA1 SER 100 H 0.11 0.69 0.37 -0.55 8.46 9.08 1aunA1 SER 100 HA 0.17 0.12 1.09 -0.75 4.49 5.11 1aunA1 SER 100 HB2 0.03 0.07 -0.14 -0.04 3.95 3.87 1aunA1 SER 100 HB3 -0.04 0.04 0.03 -0.04 3.93 3.92 1aunA1 VAL 101 H 0.06 0.71 0.23 -0.55 8.24 8.70 1aunA1 VAL 101 HA 0.01 0.44 0.86 -0.75 4.13 4.68 1aunA1 VAL 101 HB -0.17 -0.08 0.03 -0.04 2.12 1.86 1aunA1 VAL 101 HG13 0.28 -0.00 -0.13 -0.04 0.97 1.08 1aunA1 VAL 101 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1aunA1 ILE 102 H -0.05 0.09 -0.10 -0.55 8.25 7.64 1aunA1 ILE 102 HA -0.07 0.11 0.28 -0.75 4.18 3.75 1aunA1 ILE 102 HB -0.12 0.01 -0.05 -0.04 1.89 1.69 1aunA1 ILE 102 HG12 0.02 -0.10 -0.46 -0.04 1.49 0.90 1aunA1 ILE 102 HG13 0.01 0.01 -0.27 -0.04 1.21 0.93 1aunA1 ILE 102 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 1aunA1 ILE 102 HD13 -0.17 0.04 -0.23 -0.04 0.88 0.48 1aunA1 ASP 103 H -0.12 0.15 -0.33 -0.55 8.40 7.55 1aunA1 ASP 103 HA -0.09 0.14 0.80 -0.75 4.63 4.72 1aunA1 ASP 103 HB2 -0.20 0.05 0.02 -0.04 2.71 2.54 1aunA1 ASP 103 HB3 -0.17 -0.01 0.16 -0.04 2.70 2.64 1aunA1 GLY 104 H -0.13 0.42 -0.62 -0.55 8.43 7.56 1aunA1 GLY 104 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1aunA1 GLY 104 HA3 0.02 0.01 0.53 -0.51 4.01 4.07 1aunA1 PHE 105 H 0.28 0.63 0.23 -0.55 8.34 8.92 1aunA1 PHE 105 HA 0.10 0.08 0.73 -0.75 4.62 4.77 1aunA1 PHE 105 HB2 0.23 0.04 -0.13 -0.04 3.15 3.24 1aunA1 PHE 105 HB3 0.31 0.03 0.03 -0.04 3.06 3.38 1aunA1 PHE 105 HD2 0.17 0.02 -0.26 -0.04 7.28 7.16 1aunA1 PHE 105 HE2 0.15 0.05 -0.15 -0.04 7.38 7.39 1aunA1 PHE 105 HZ 0.15 0.03 -0.16 -0.04 7.32 7.30 1aunA1 ASN 106 H -0.40 -0.08 0.15 -0.55 8.53 7.65 1aunA1 ASN 106 HA 0.04 0.25 0.88 -0.75 4.76 5.18 1aunA1 ASN 106 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 1aunA1 ASN 106 HB3 0.01 0.20 -0.13 -0.04 2.79 2.82 1aunA1 ASN 106 HD21 0.08 0.47 0.12 -0.04 7.03 7.66 1aunA1 ASN 106 HD22 0.03 -0.09 0.01 -0.04 7.74 7.66 1aunA1 ILE 107 H -0.41 -0.02 0.25 -0.55 8.25 7.52 1aunA1 ILE 107 HA -0.07 0.27 1.00 -0.75 4.18 4.62 1aunA1 ILE 107 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 1aunA1 ILE 107 HG12 0.06 0.08 -0.19 -0.04 1.49 1.40 1aunA1 ILE 107 HG13 -0.06 -0.12 -0.28 -0.04 1.21 0.70 1aunA1 ILE 107 HG23 0.11 0.06 0.03 -0.04 0.93 1.09 1aunA1 ILE 107 HD13 -0.25 -0.01 -0.19 -0.04 0.88 0.38 1aunA1 PRO 108 HA 0.33 0.25 0.75 -0.51 4.44 5.26 1aunA1 PRO 108 HB2 0.26 -0.02 0.17 -0.04 2.28 2.65 1aunA1 PRO 108 HB3 0.41 0.07 0.17 -0.04 2.02 2.63 1aunA1 PRO 108 HG2 0.18 -0.16 0.24 -0.04 2.03 2.26 1aunA1 PRO 108 HG3 0.24 0.12 0.12 -0.04 2.03 2.46 1aunA1 PRO 108 HD2 0.17 0.08 0.30 -0.04 3.68 4.19 1aunA1 PRO 108 HD3 0.28 0.15 0.16 -0.04 3.65 4.20 1aunA1 MET 109 H 0.21 0.48 0.39 -0.55 8.47 9.00 1aunA1 MET 109 HA 0.09 0.22 0.77 -0.75 4.52 4.85 1aunA1 MET 109 HB2 -0.01 0.08 0.10 -0.04 2.15 2.28 1aunA1 MET 109 HB3 0.19 -0.01 -0.21 -0.04 2.03 1.96 1aunA1 MET 109 HG2 0.13 -0.00 -0.05 -0.04 2.63 2.66 1aunA1 MET 109 HG3 0.13 -0.06 -0.20 -0.04 2.56 2.39 1aunA1 MET 109 HE3 0.20 0.02 -0.18 -0.04 2.10 2.09 1aunA1 SER 110 H -0.00 0.49 0.39 -0.55 8.46 8.80 1aunA1 SER 110 HA 0.10 0.18 1.07 -0.75 4.49 5.09 1aunA1 SER 110 HB2 0.02 0.12 0.09 -0.04 3.95 4.14 1aunA1 SER 110 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.82 1aunA1 PHE 111 H 0.18 0.71 0.33 -0.55 8.34 9.01 1aunA1 PHE 111 HA -0.07 0.28 0.93 -0.75 4.62 5.01 1aunA1 PHE 111 HB2 0.07 -0.02 -0.28 -0.04 3.15 2.87 1aunA1 PHE 111 HB3 0.17 -0.02 -0.02 -0.04 3.06 3.14 1aunA1 PHE 111 HD2 0.09 0.09 -0.06 -0.04 7.28 7.37 1aunA1 PHE 111 HE2 0.12 0.06 -0.09 -0.04 7.38 7.43 1aunA1 PHE 111 HZ -0.02 -0.02 -0.25 -0.04 7.32 6.99 1aunA1 GLY 112 H 0.04 0.44 0.30 -0.55 8.43 8.66 1aunA1 GLY 112 HA2 -0.65 0.14 0.37 -0.51 4.01 3.36 1aunA1 GLY 112 HA3 -0.16 0.02 0.38 -0.51 4.01 3.74 1aunA1 PRO 113 HA -0.71 0.25 0.67 -0.51 4.44 4.15 1aunA1 PRO 113 HB2 -0.30 0.07 -0.26 -0.04 2.28 1.75 1aunA1 PRO 113 HB3 -0.41 0.01 -0.07 -0.04 2.02 1.50 1aunA1 PRO 113 HG2 -0.09 0.02 -0.21 -0.04 2.03 1.71 1aunA1 PRO 113 HG3 0.00 0.06 -0.36 -0.04 2.03 1.70 1aunA1 PRO 113 HD2 -0.10 0.03 -0.15 -0.04 3.68 3.41 1aunA1 PRO 113 HD3 -0.39 0.19 -0.12 -0.04 3.65 3.29 1aunA1 THR 114 H -0.44 0.44 0.17 -0.55 8.28 7.91 1aunA1 THR 114 HA -0.16 0.13 0.56 -0.75 4.39 4.17 1aunA1 THR 114 HB -0.11 0.02 -0.00 -0.04 4.32 4.18 1aunA1 THR 114 HG23 -0.18 0.01 -0.26 -0.04 1.22 0.75 1aunA1 LYS 115 H -0.24 0.02 -0.05 -0.55 8.42 7.59 1aunA1 LYS 115 HA -0.08 0.20 0.83 -0.75 4.32 4.51 1aunA1 LYS 115 HB2 -0.10 -0.09 0.05 -0.04 1.87 1.69 1aunA1 LYS 115 HB3 -0.12 0.04 0.22 -0.04 1.79 1.89 1aunA1 LYS 115 HG2 -0.05 0.12 -0.03 -0.04 1.46 1.46 1aunA1 LYS 115 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.42 1aunA1 LYS 115 HD2 -0.03 -0.08 0.05 -0.04 1.69 1.58 1aunA1 LYS 115 HD3 -0.05 0.02 0.10 -0.04 1.68 1.72 1aunA1 LYS 115 HE2 -0.04 0.06 0.07 -0.04 2.99 3.04 1aunA1 LYS 115 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.92 1aunA1 PRO 116 HA -0.01 0.07 0.48 -0.51 4.44 4.47 1aunA1 PRO 116 HB2 0.04 0.11 0.11 -0.04 2.28 2.50 1aunA1 PRO 116 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 1aunA1 PRO 116 HG2 -0.01 -0.01 0.02 -0.04 2.03 2.00 1aunA1 PRO 116 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.02 1aunA1 PRO 116 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 1aunA1 PRO 116 HD3 -0.05 0.20 -0.17 -0.04 3.65 3.59 1aunA1 GLY 117 H 0.06 0.61 0.34 -0.55 8.43 8.90 1aunA1 GLY 117 HA2 0.02 0.13 0.76 -0.51 4.01 4.41 1aunA1 GLY 117 HA3 0.03 -0.04 0.42 -0.51 4.01 3.91 1aunA1 PRO 118 HA 0.05 0.13 0.55 -0.51 4.44 4.66 1aunA1 PRO 118 HB2 0.02 -0.01 0.08 -0.04 2.28 2.34 1aunA1 PRO 118 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1aunA1 PRO 118 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 1aunA1 PRO 118 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 1aunA1 PRO 118 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 1aunA1 PRO 118 HD3 0.02 0.14 0.19 -0.04 3.65 3.97 1aunA1 GLY 119 H 0.05 0.10 0.16 -0.55 8.43 8.19 1aunA1 GLY 119 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1aunA1 GLY 119 HA3 0.03 -0.00 0.45 -0.51 4.01 3.98 1aunA1 LYS 120 H 0.01 0.11 0.25 -0.55 8.42 8.24 1aunA1 LYS 120 HA 0.17 0.20 0.74 -0.75 4.32 4.68 1aunA1 LYS 120 HB2 -0.15 -0.06 0.25 -0.04 1.87 1.86 1aunA1 LYS 120 HB3 -0.21 -0.00 0.34 -0.04 1.79 1.88 1aunA1 LYS 120 HG2 -0.12 0.05 0.04 -0.04 1.46 1.39 1aunA1 LYS 120 HG3 -0.10 -0.12 0.03 -0.04 1.46 1.23 1aunA1 LYS 120 HD2 -0.77 0.29 0.23 -0.04 1.69 1.39 1aunA1 LYS 120 HD3 -0.34 -0.02 0.07 -0.04 1.68 1.36 1aunA1 LYS 120 HE2 -0.16 -0.09 0.04 -0.04 2.99 2.73 1aunA1 LYS 120 HE3 -0.27 -0.12 0.02 -0.04 2.99 2.58 1aunA1 CYS 121 H 0.11 0.25 -0.29 -0.55 8.50 8.02 1aunA1 CYS 121 HA 0.33 0.11 0.56 -0.75 4.58 4.83 1aunA1 CYS 121 HB2 0.12 0.09 0.33 -0.04 2.97 3.47 1aunA1 CYS 121 HB3 0.10 -0.08 0.18 -0.04 2.97 3.12 1aunA1 HIS 122 H -0.07 0.64 0.22 -0.55 8.41 8.65 1aunA1 HIS 122 HA 0.08 0.04 0.65 -0.75 4.63 4.65 1aunA1 HIS 122 HB2 0.06 -0.06 0.10 -0.04 3.26 3.32 1aunA1 HIS 122 HB3 0.08 0.08 -0.16 -0.04 3.20 3.15 1aunA1 HIS 122 HD2 0.03 0.32 -0.24 -0.04 6.97 7.04 1aunA1 HIS 122 HE1 0.19 -0.05 0.02 -0.04 7.75 7.86 1aunA1 GLY 123 H 0.14 0.07 0.16 -0.55 8.43 8.26 1aunA1 GLY 123 HA2 0.06 0.11 0.66 -0.51 4.01 4.33 1aunA1 GLY 123 HA3 0.05 -0.03 0.36 -0.51 4.01 3.89 1aunA1 ILE 124 H 0.09 0.70 0.48 -0.55 8.25 8.96 1aunA1 ILE 124 HA 0.02 0.15 0.86 -0.75 4.18 4.45 1aunA1 ILE 124 HB -0.15 -0.07 0.18 -0.04 1.89 1.80 1aunA1 ILE 124 HG12 0.17 0.13 0.13 -0.04 1.49 1.88 1aunA1 ILE 124 HG13 0.12 -0.12 -0.17 -0.04 1.21 1.00 1aunA1 ILE 124 HG23 -0.88 0.05 -0.07 -0.04 0.93 -0.01 1aunA1 ILE 124 HD13 -0.40 0.01 -0.02 -0.04 0.88 0.43 1aunA1 GLN 125 H 0.06 0.28 0.26 -0.55 8.47 8.52 1aunA1 GLN 125 HA 0.13 0.18 0.77 -0.75 4.36 4.69 1aunA1 GLN 125 HB2 0.14 -0.03 0.03 -0.04 2.15 2.25 1aunA1 GLN 125 HB3 0.09 0.07 -0.12 -0.04 2.02 2.02 1aunA1 GLN 125 HG2 0.10 -0.00 -0.12 -0.04 2.40 2.34 1aunA1 GLN 125 HG3 0.12 -0.03 -0.15 -0.04 2.39 2.30 1aunA1 GLN 125 HE21 0.26 0.00 -0.10 -0.04 6.97 7.09 1aunA1 GLN 125 HE22 0.10 0.03 -0.15 -0.04 7.69 7.63 1aunA1 CYS 126 H 0.18 0.67 0.16 -0.55 8.50 8.96 1aunA1 CYS 126 HA 0.15 0.10 0.70 -0.75 4.58 4.78 1aunA1 CYS 126 HB2 0.19 0.07 -0.03 -0.04 2.97 3.15 1aunA1 CYS 126 HB3 0.27 -0.01 0.23 -0.04 2.97 3.43 1aunA1 THR 127 H 0.16 0.21 0.08 -0.55 8.28 8.18 1aunA1 THR 127 HA 0.30 0.16 1.01 -0.75 4.39 5.11 1aunA1 THR 127 HB 0.35 0.01 0.14 -0.04 4.32 4.78 1aunA1 THR 127 HG23 0.24 -0.02 -0.19 -0.04 1.22 1.20 1aunA1 ALA 128 H 0.06 0.08 0.04 -0.55 8.40 8.03 1aunA1 ALA 128 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1aunA1 ALA 128 HB3 -0.13 0.07 0.07 -0.04 1.41 1.38 1aunA1 ASN 129 H -0.04 0.18 0.09 -0.55 8.53 8.22 1aunA1 ASN 129 HA 0.06 0.14 0.50 -0.75 4.76 4.71 1aunA1 ASN 129 HB2 0.03 0.08 0.12 -0.04 2.88 3.08 1aunA1 ASN 129 HB3 0.01 0.03 0.19 -0.04 2.79 2.97 1aunA1 ASN 129 HD21 0.06 0.03 0.01 -0.04 7.03 7.08 1aunA1 ASN 129 HD22 0.04 0.06 0.02 -0.04 7.74 7.82 1aunA1 ILE 130 H -0.26 0.68 -0.16 -0.55 8.25 7.96 1aunA1 ILE 130 HA -0.01 0.08 0.22 -0.75 4.18 3.71 1aunA1 ILE 130 HB -1.47 0.02 -0.04 -0.04 1.89 0.37 1aunA1 ILE 130 HG12 -0.39 0.02 -0.11 -0.04 1.49 0.96 1aunA1 ILE 130 HG13 -0.45 -0.00 -0.18 -0.04 1.21 0.54 1aunA1 ILE 130 HG23 0.18 0.01 -0.20 -0.04 0.93 0.88 1aunA1 ILE 130 HD13 -0.26 0.01 -0.09 -0.04 0.88 0.50 1aunA1 ASN 131 H 0.13 0.12 -0.18 -0.55 8.53 8.05 1aunA1 ASN 131 HA 0.17 0.15 0.24 -0.75 4.76 4.56 1aunA1 ASN 131 HB2 0.22 -0.06 0.00 -0.04 2.88 3.01 1aunA1 ASN 131 HB3 0.14 0.03 -0.09 -0.04 2.79 2.83 1aunA1 ASN 131 HD21 0.21 0.31 -0.05 -0.04 7.03 7.45 1aunA1 ASN 131 HD22 0.21 -0.08 -0.04 -0.04 7.74 7.79 1aunA1 GLY 132 H 0.10 0.04 -0.35 -0.55 8.43 7.67 1aunA1 GLY 132 HA2 0.06 0.11 0.42 -0.51 4.01 4.09 1aunA1 GLY 132 HA3 0.07 -0.02 0.24 -0.51 4.01 3.79 1aunA1 GLU 133 H 0.13 0.30 -0.19 -0.55 8.60 8.30 1aunA1 GLU 133 HA 0.11 0.15 0.75 -0.75 4.29 4.55 1aunA1 GLU 133 HB2 0.27 0.04 -0.03 -0.04 2.09 2.33 1aunA1 GLU 133 HB3 0.30 -0.05 0.07 -0.04 1.99 2.26 1aunA1 GLU 133 HG2 0.07 -0.00 -0.06 -0.04 2.34 2.31 1aunA1 GLU 133 HG3 0.06 0.02 -0.04 -0.04 2.34 2.34 1aunA1 CYS 134 H 0.12 0.20 -0.38 -0.55 8.50 7.89 1aunA1 CYS 134 HA -0.58 -0.02 0.31 -0.75 4.58 3.53 1aunA1 CYS 134 HB2 0.04 0.18 0.10 -0.04 2.97 3.24 1aunA1 CYS 134 HB3 -0.03 0.04 0.02 -0.04 2.97 2.95 1aunA1 PRO 135 HA -0.26 0.07 0.51 -0.51 4.44 4.25 1aunA1 PRO 135 HB2 -0.39 -0.11 0.10 -0.04 2.28 1.83 1aunA1 PRO 135 HB3 -0.33 -0.00 0.12 -0.04 2.02 1.76 1aunA1 PRO 135 HG2 -1.20 -0.00 0.09 -0.04 2.03 0.87 1aunA1 PRO 135 HG3 -1.10 0.11 0.10 -0.04 2.03 1.10 1aunA1 PRO 135 HD2 -1.11 0.07 0.17 -0.04 3.68 2.77 1aunA1 PRO 135 HD3 -2.34 0.19 0.15 -0.04 3.65 1.61 1aunA1 GLY 136 H -0.11 0.14 0.20 -0.55 8.43 8.11 1aunA1 GLY 136 HA2 -0.07 0.15 0.35 -0.51 4.01 3.93 1aunA1 GLY 136 HA3 -0.06 0.02 0.36 -0.51 4.01 3.82 1aunA1 SER 137 H -0.07 -0.00 -0.26 -0.55 8.46 7.58 1aunA1 SER 137 HA -0.03 0.14 0.44 -0.75 4.49 4.28 1aunA1 SER 137 HB2 0.19 0.04 0.01 -0.04 3.95 4.15 1aunA1 SER 137 HB3 0.11 -0.02 0.06 -0.04 3.93 4.03 1aunA1 LEU 138 H -0.15 0.31 -0.25 -0.55 8.37 7.72 1aunA1 LEU 138 HA -0.18 0.14 0.67 -0.75 4.35 4.22 1aunA1 LEU 138 HB2 -0.20 0.05 0.03 -0.04 1.64 1.48 1aunA1 LEU 138 HB3 -0.05 0.25 0.11 -0.04 1.64 1.91 1aunA1 LEU 138 HG -0.16 -0.15 -0.07 -0.04 1.64 1.22 1aunA1 LEU 138 HD13 -0.15 0.02 0.03 -0.04 0.93 0.79 1aunA1 LEU 138 HD23 -0.18 0.00 -0.28 -0.04 0.89 0.39 1aunA1 ARG 139 H -0.10 0.21 -0.24 -0.55 8.46 7.77 1aunA1 ARG 139 HA -0.03 0.06 0.49 -0.75 4.34 4.11 1aunA1 ARG 139 HB2 -0.08 0.04 -0.08 -0.04 1.90 1.75 1aunA1 ARG 139 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1aunA1 ARG 139 HG2 -0.01 -0.09 -0.08 -0.04 1.67 1.45 1aunA1 ARG 139 HG3 -0.01 0.11 0.08 -0.04 1.67 1.81 1aunA1 ARG 139 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.24 1aunA1 ARG 139 HD3 -0.06 0.10 -0.22 -0.04 3.22 3.00 1aunA1 VAL 140 H 0.01 0.50 0.27 -0.55 8.24 8.47 1aunA1 VAL 140 HA -0.02 0.15 0.70 -0.75 4.13 4.20 1aunA1 VAL 140 HB -0.01 0.07 0.09 -0.04 2.12 2.23 1aunA1 VAL 140 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 1aunA1 VAL 140 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1aunA1 PRO 141 HA 0.00 -0.03 0.53 -0.51 4.44 4.43 1aunA1 PRO 141 HB2 -0.00 0.07 0.14 -0.04 2.28 2.45 1aunA1 PRO 141 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1aunA1 PRO 141 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1aunA1 PRO 141 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1aunA1 PRO 141 HD2 -0.01 0.15 0.21 -0.04 3.68 3.99 1aunA1 PRO 141 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1aunA1 GLY 142 H 0.01 0.10 0.25 -0.55 8.43 8.24 1aunA1 GLY 142 HA2 0.00 -0.05 0.36 -0.51 4.01 3.82 1aunA1 GLY 142 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1aunA1 GLY 143 H 0.05 0.50 -0.21 -0.55 8.43 8.23 1aunA1 GLY 143 HA2 0.17 0.10 0.64 -0.51 4.01 4.41 1aunA1 GLY 143 HA3 0.09 0.05 0.30 -0.51 4.01 3.94 1aunA1 CYS 144 H 0.22 0.54 0.20 -0.55 8.50 8.92 1aunA1 CYS 144 HA 0.08 0.18 0.70 -0.75 4.58 4.78 1aunA1 CYS 144 HB2 0.19 0.04 -0.26 -0.04 2.97 2.89 1aunA1 CYS 144 HB3 0.38 -0.12 0.03 -0.04 2.97 3.22 1aunA1 ASN 145 H 0.03 0.78 0.17 -0.55 8.53 8.97 1aunA1 ASN 145 HA 0.05 -0.02 0.67 -0.75 4.76 4.71 1aunA1 ASN 145 HB2 -0.06 0.24 0.12 -0.04 2.88 3.13 1aunA1 ASN 145 HB3 -0.08 -0.02 -0.04 -0.04 2.79 2.61 1aunA1 ASN 145 HD21 -0.04 0.08 -0.16 -0.04 7.03 6.86 1aunA1 ASN 145 HD22 -0.07 0.06 -0.11 -0.04 7.74 7.58 1aunA1 ASN 146 H -0.04 0.11 0.13 -0.55 8.53 8.19 1aunA1 ASN 146 HA -0.02 0.18 0.64 -0.75 4.76 4.81 1aunA1 ASN 146 HB2 -0.20 0.06 0.12 -0.04 2.88 2.82 1aunA1 ASN 146 HB3 -0.08 -0.04 0.18 -0.04 2.79 2.81 1aunA1 ASN 146 HD21 -0.03 0.21 0.20 -0.04 7.03 7.37 1aunA1 ASN 146 HD22 -0.41 0.15 0.11 -0.04 7.74 7.56 1aunA1 PRO 147 HA -0.27 0.08 0.36 -0.51 4.44 4.10 1aunA1 PRO 147 HB2 -1.33 0.02 0.00 -0.04 2.28 0.93 1aunA1 PRO 147 HB3 -0.26 0.03 0.10 -0.04 2.02 1.85 1aunA1 PRO 147 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 1aunA1 PRO 147 HG3 0.03 -0.12 0.03 -0.04 2.03 1.93 1aunA1 PRO 147 HD2 0.12 0.20 0.25 -0.04 3.68 4.20 1aunA1 PRO 147 HD3 0.24 0.19 0.15 -0.04 3.65 4.18 1aunA1 CYS 148 H -0.02 0.19 -0.35 -0.55 8.50 7.77 1aunA1 CYS 148 HA 0.15 -0.02 0.31 -0.75 4.58 4.27 1aunA1 CYS 148 HB2 0.14 0.22 -0.22 -0.04 2.97 3.07 1aunA1 CYS 148 HB3 0.04 0.08 0.04 -0.04 2.97 3.09 1aunA1 THR 149 H -0.06 0.36 -0.22 -0.55 8.28 7.81 1aunA1 THR 149 HA -0.03 0.09 0.51 -0.75 4.39 4.21 1aunA1 THR 149 HB -0.08 0.05 0.10 -0.04 4.32 4.35 1aunA1 THR 149 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1aunA1 THR 150 H -0.20 0.22 -0.11 -0.55 8.28 7.64 1aunA1 THR 150 HA -0.24 0.12 0.39 -0.75 4.39 3.91 1aunA1 THR 150 HB -0.92 -0.12 0.02 -0.04 4.32 3.25 1aunA1 THR 150 HG23 -0.82 0.03 -0.12 -0.04 1.22 0.27 1aunA1 PHE 151 H -0.18 0.52 0.04 -0.55 8.34 8.17 1aunA1 PHE 151 HA 0.02 0.18 0.90 -0.75 4.62 4.98 1aunA1 PHE 151 HB2 0.07 0.05 0.09 -0.04 3.15 3.31 1aunA1 PHE 151 HB3 0.15 -0.06 0.02 -0.04 3.06 3.13 1aunA1 PHE 151 HD2 -0.23 0.01 -0.01 -0.04 7.28 7.01 1aunA1 PHE 151 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.18 1aunA1 PHE 151 HZ -0.06 -0.06 -0.05 -0.04 7.32 7.11 1aunA1 GLY 152 H 0.16 0.14 0.01 -0.55 8.43 8.19 1aunA1 GLY 152 HA2 0.12 0.20 0.39 -0.51 4.01 4.20 1aunA1 GLY 152 HA3 0.11 0.08 0.50 -0.51 4.01 4.18 1aunA1 GLY 153 H 0.09 0.12 0.13 -0.55 8.43 8.23 1aunA1 GLY 153 HA2 0.05 0.05 0.41 -0.51 4.01 4.00 1aunA1 GLY 153 HA3 0.07 0.19 0.55 -0.51 4.01 4.31 1aunA1 GLN 154 H 0.01 0.24 0.16 -0.55 8.47 8.33 1aunA1 GLN 154 HA 0.02 -0.11 0.40 -0.75 4.36 3.92 1aunA1 GLN 154 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1aunA1 GLN 154 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 1aunA1 GLN 154 HG2 -0.01 0.09 -0.09 -0.04 2.40 2.34 1aunA1 GLN 154 HG3 -0.03 0.05 -0.40 -0.04 2.39 1.98 1aunA1 GLN 154 HE21 0.02 0.33 -0.38 -0.04 6.97 6.90 1aunA1 GLN 154 HE22 0.00 0.06 -0.19 -0.04 7.69 7.52 1aunA1 GLN 155 H -0.10 0.10 -0.11 -0.55 8.47 7.82 1aunA1 GLN 155 HA -0.14 0.10 0.38 -0.75 4.36 3.95 1aunA1 GLN 155 HB2 -0.23 -0.00 0.10 -0.04 2.15 1.97 1aunA1 GLN 155 HB3 -0.53 0.04 0.02 -0.04 2.02 1.51 1aunA1 GLN 155 HG2 -0.70 -0.01 -0.15 -0.04 2.40 1.49 1aunA1 GLN 155 HG3 -0.26 0.02 0.06 -0.04 2.39 2.17 1aunA1 GLN 155 HE21 -0.16 0.01 0.01 -0.04 6.97 6.80 1aunA1 GLN 155 HE22 -0.17 0.01 0.02 -0.04 7.69 7.50 1aunA1 TYR 156 H 0.01 0.20 -0.44 -0.55 8.29 7.51 1aunA1 TYR 156 HA 0.06 0.19 0.90 -0.75 4.56 4.96 1aunA1 TYR 156 HB2 0.10 0.18 -0.16 -0.04 3.06 3.13 1aunA1 TYR 156 HB3 0.11 -0.13 -0.17 -0.04 2.98 2.75 1aunA1 TYR 156 HD2 0.12 0.20 -0.06 -0.04 7.15 7.36 1aunA1 TYR 156 HE2 -0.01 -0.07 -0.02 -0.04 6.85 6.72 1aunA1 CYS 157 H 0.13 0.51 0.08 -0.55 8.50 8.67 1aunA1 CYS 157 HA 0.11 0.21 0.92 -0.75 4.58 5.07 1aunA1 CYS 157 HB2 0.08 -0.08 -0.07 -0.04 2.97 2.85 1aunA1 CYS 157 HB3 0.06 0.02 0.04 -0.04 2.97 3.06 1aunA1 CYS 158 H 0.07 0.40 0.05 -0.55 8.50 8.47 1aunA1 CYS 158 HA 0.05 0.08 0.30 -0.75 4.58 4.26 1aunA1 CYS 158 HB2 0.08 0.12 -0.15 -0.04 2.97 2.98 1aunA1 CYS 158 HB3 0.08 0.09 0.08 -0.04 2.97 3.17 1aunA1 THR 159 H 0.04 -0.03 -0.29 -0.55 8.28 7.45 1aunA1 THR 159 HA 0.02 0.21 0.55 -0.75 4.39 4.42 1aunA1 THR 159 HB 0.02 0.03 -0.00 -0.04 4.32 4.32 1aunA1 THR 159 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1aunA1 GLN 160 H 0.02 -0.03 -0.17 -0.55 8.47 7.74 1aunA1 GLN 160 HA 0.01 0.21 0.72 -0.75 4.36 4.55 1aunA1 GLN 160 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 1aunA1 GLN 160 HB3 0.00 0.04 0.14 -0.04 2.02 2.17 1aunA1 GLN 160 HG2 0.01 0.08 -0.04 -0.04 2.40 2.41 1aunA1 GLN 160 HG3 0.01 -0.13 -0.03 -0.04 2.39 2.20 1aunA1 GLN 160 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1aunA1 GLN 160 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 1aunA1 GLY 161 H 0.02 0.27 -0.43 -0.55 8.43 7.74 1aunA1 GLY 161 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 1aunA1 GLY 161 HA3 0.01 0.21 0.91 -0.51 4.01 4.64 1aunA1 PRO 162 HA 0.04 0.02 0.40 -0.51 4.44 4.39 1aunA1 PRO 162 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 1aunA1 PRO 162 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1aunA1 PRO 162 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1aunA1 PRO 162 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1aunA1 PRO 162 HD2 0.01 0.11 0.16 -0.04 3.68 3.93 1aunA1 PRO 162 HD3 0.01 0.10 0.21 -0.04 3.65 3.94 1aunA1 CYS 163 H 0.09 0.23 0.26 -0.55 8.50 8.53 1aunA1 CYS 163 HA 0.02 0.11 0.69 -0.75 4.58 4.64 1aunA1 CYS 163 HB2 0.03 0.06 0.12 -0.04 2.97 3.15 1aunA1 CYS 163 HB3 0.05 0.06 -0.12 -0.04 2.97 2.92 1aunA1 GLY 164 H -0.06 0.19 0.14 -0.55 8.43 8.17 1aunA1 GLY 164 HA2 0.03 0.21 0.85 -0.51 4.01 4.59 1aunA1 GLY 164 HA3 -0.05 0.04 0.33 -0.51 4.01 3.82 1aunA1 PRO 165 HA -0.74 -0.00 0.52 -0.51 4.44 3.71 1aunA1 PRO 165 HB2 -0.05 0.05 -0.01 -0.04 2.28 2.22 1aunA1 PRO 165 HB3 -0.08 0.04 0.07 -0.04 2.02 2.00 1aunA1 PRO 165 HG2 -0.05 0.02 0.07 -0.04 2.03 2.02 1aunA1 PRO 165 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1aunA1 PRO 165 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 1aunA1 PRO 165 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 1aunA1 THR 166 H -0.07 0.03 0.23 -0.55 8.28 7.92 1aunA1 THR 166 HA -0.01 0.28 0.85 -0.75 4.39 4.75 1aunA1 THR 166 HB 0.18 -0.07 0.17 -0.04 4.32 4.56 1aunA1 THR 166 HG23 -0.06 0.07 -0.05 -0.04 1.22 1.14 1aunA1 GLU 167 H 0.08 0.21 0.15 -0.55 8.60 8.50 1aunA1 GLU 167 HA 0.08 0.13 0.36 -0.75 4.29 4.11 1aunA1 GLU 167 HB2 0.05 0.04 0.15 -0.04 2.09 2.29 1aunA1 GLU 167 HB3 0.08 -0.02 0.13 -0.04 1.99 2.14 1aunA1 GLU 167 HG2 0.09 0.01 -0.05 -0.04 2.34 2.35 1aunA1 GLU 167 HG3 0.07 0.03 0.06 -0.04 2.34 2.45 1aunA1 LEU 168 H 0.19 0.05 -0.14 -0.55 8.37 7.93 1aunA1 LEU 168 HA 0.15 0.17 0.47 -0.75 4.35 4.39 1aunA1 LEU 168 HB2 0.12 -0.04 0.12 -0.04 1.64 1.80 1aunA1 LEU 168 HB3 0.11 0.10 0.06 -0.04 1.64 1.87 1aunA1 LEU 168 HG 0.08 -0.08 0.01 -0.04 1.64 1.61 1aunA1 LEU 168 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 1aunA1 LEU 168 HD23 -0.09 0.03 0.00 -0.04 0.89 0.79 1aunA1 SER 169 H 0.22 0.01 -0.10 -0.55 8.46 8.04 1aunA1 SER 169 HA 0.46 0.18 0.49 -0.75 4.49 4.86 1aunA1 SER 169 HB2 0.31 0.09 -0.08 -0.04 3.95 4.23 1aunA1 SER 169 HB3 0.21 0.02 0.14 -0.04 3.93 4.26 1aunA1 ARG 170 H 0.17 0.51 -0.21 -0.55 8.46 8.38 1aunA1 ARG 170 HA 0.14 0.02 0.32 -0.75 4.34 4.06 1aunA1 ARG 170 HB2 0.11 0.13 0.08 -0.04 1.90 2.18 1aunA1 ARG 170 HB3 0.08 -0.01 -0.02 -0.04 1.80 1.81 1aunA1 ARG 170 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.65 1aunA1 ARG 170 HG3 0.06 0.11 -0.04 -0.04 1.67 1.75 1aunA1 ARG 170 HD2 0.05 -0.04 -0.18 -0.04 3.22 3.00 1aunA1 ARG 170 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 1aunA1 TRP 171 H 0.32 0.28 -0.40 -0.55 7.97 7.62 1aunA1 TRP 171 HA -0.04 0.01 0.39 -0.75 4.62 4.23 1aunA1 TRP 171 HB2 -0.06 0.00 0.16 -0.04 3.23 3.30 1aunA1 TRP 171 HB3 -0.16 0.22 0.19 -0.04 3.23 3.43 1aunA1 TRP 171 HD1 -0.07 -0.04 0.02 -0.04 7.22 7.10 1aunA1 TRP 171 HE1 -0.09 0.03 -0.02 -0.04 10.20 10.07 1aunA1 TRP 171 HE3 -1.34 0.04 -0.22 -0.04 7.59 6.03 1aunA1 TRP 171 HZ2 -0.14 0.08 -0.40 -0.04 7.44 6.94 1aunA1 TRP 171 HZ3 -0.86 -0.01 -0.10 -0.04 7.13 6.11 1aunA1 TRP 171 HH2 -0.24 0.10 -0.10 -0.04 7.19 6.91 1aunA1 PHE 172 H 0.46 0.33 -0.20 -0.55 8.34 8.38 1aunA1 PHE 172 HA -0.06 0.02 0.45 -0.75 4.62 4.28 1aunA1 PHE 172 HB2 0.20 0.16 0.26 -0.04 3.15 3.73 1aunA1 PHE 172 HB3 0.14 -0.01 -0.02 -0.04 3.06 3.12 1aunA1 PHE 172 HD2 0.21 -0.00 0.03 -0.04 7.28 7.48 1aunA1 PHE 172 HE2 0.17 -0.05 -0.02 -0.04 7.38 7.43 1aunA1 PHE 172 HZ 0.09 0.16 -0.31 -0.04 7.32 7.23 1aunA1 LYS 173 H 0.24 0.54 0.00 -0.55 8.42 8.64 1aunA1 LYS 173 HA 0.11 0.17 0.19 -0.75 4.32 4.04 1aunA1 LYS 173 HB2 0.18 -0.04 0.05 -0.04 1.87 2.02 1aunA1 LYS 173 HB3 0.10 0.01 0.04 -0.04 1.79 1.90 1aunA1 LYS 173 HG2 0.10 -0.09 -0.01 -0.04 1.46 1.42 1aunA1 LYS 173 HG3 0.06 0.01 -0.05 -0.04 1.46 1.44 1aunA1 LYS 173 HD2 0.08 0.13 0.06 -0.04 1.69 1.92 1aunA1 LYS 173 HD3 0.12 -0.16 0.05 -0.04 1.68 1.65 1aunA1 LYS 173 HE2 0.05 -0.19 0.03 -0.04 2.99 2.83 1aunA1 LYS 173 HE3 0.04 0.04 0.13 -0.04 2.99 3.16 1aunA1 GLN 174 H -0.05 0.51 -0.35 -0.55 8.47 8.03 1aunA1 GLN 174 HA -0.04 0.02 0.42 -0.75 4.36 4.01 1aunA1 GLN 174 HB2 -0.17 0.17 0.13 -0.04 2.15 2.24 1aunA1 GLN 174 HB3 -0.19 -0.03 -0.07 -0.04 2.02 1.68 1aunA1 GLN 174 HG2 -0.05 -0.02 0.05 -0.04 2.40 2.34 1aunA1 GLN 174 HG3 -0.03 -0.01 0.00 -0.04 2.39 2.31 1aunA1 GLN 174 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1aunA1 GLN 174 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1aunA1 ARG 175 H -0.24 0.33 -0.29 -0.55 8.46 7.71 1aunA1 ARG 175 HA -0.18 0.06 0.63 -0.75 4.34 4.10 1aunA1 ARG 175 HB2 -0.39 0.15 0.13 -0.04 1.90 1.74 1aunA1 ARG 175 HB3 -0.29 -0.20 0.03 -0.04 1.80 1.30 1aunA1 ARG 175 HG2 -0.42 -0.07 -0.04 -0.04 1.67 1.10 1aunA1 ARG 175 HG3 -0.66 0.07 -0.01 -0.04 1.67 1.03 1aunA1 ARG 175 HD2 -2.11 0.11 -0.06 -0.04 3.22 1.12 1aunA1 ARG 175 HD3 -0.78 -0.13 -0.15 -0.04 3.22 2.12 1aunA1 CYS 176 H -0.01 0.47 -0.18 -0.55 8.50 8.22 1aunA1 CYS 176 HA 0.04 0.12 0.87 -0.75 4.58 4.86 1aunA1 CYS 176 HB2 0.11 0.06 0.08 -0.04 2.97 3.18 1aunA1 CYS 176 HB3 0.12 -0.04 0.16 -0.04 2.97 3.17 1aunA1 PRO 177 HA 0.05 0.13 0.49 -0.51 4.44 4.60 1aunA1 PRO 177 HB2 0.05 0.00 0.05 -0.04 2.28 2.34 1aunA1 PRO 177 HB3 0.02 0.03 0.14 -0.04 2.02 2.18 1aunA1 PRO 177 HG2 0.05 -0.04 0.11 -0.04 2.03 2.11 1aunA1 PRO 177 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1aunA1 PRO 177 HD2 0.03 0.08 0.06 -0.04 3.68 3.81 1aunA1 PRO 177 HD3 -0.00 0.27 -0.20 -0.04 3.65 3.68 1aunA1 ASP 178 H 0.08 0.04 -0.19 -0.55 8.40 7.78 1aunA1 ASP 178 HA 0.17 0.36 0.86 -0.75 4.63 5.26 1aunA1 ASP 178 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 1aunA1 ASP 178 HB3 0.03 0.02 0.21 -0.04 2.70 2.91 1aunA1 ALA 179 H 0.10 0.39 -0.21 -0.55 8.40 8.13 1aunA1 ALA 179 HA 0.14 0.26 1.00 -0.75 4.34 4.99 1aunA1 ALA 179 HB3 0.15 -0.03 -0.08 -0.04 1.41 1.40 1aunA1 TYR 180 H 0.27 0.51 0.41 -0.55 8.29 8.92 1aunA1 TYR 180 HA -0.02 0.11 0.54 -0.75 4.56 4.44 1aunA1 TYR 180 HB2 -0.00 -0.04 0.26 -0.04 3.06 3.24 1aunA1 TYR 180 HB3 -0.05 -0.08 -0.07 -0.04 2.98 2.73 1aunA1 TYR 180 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.02 1aunA1 TYR 180 HE2 -0.05 -0.01 -0.26 -0.04 6.85 6.49 1aunA1 SER 181 H 0.09 0.14 0.23 -0.55 8.46 8.38 1aunA1 SER 181 HA 0.08 0.14 0.74 -0.75 4.49 4.70 1aunA1 SER 181 HB2 0.29 0.02 0.14 -0.04 3.95 4.36 1aunA1 SER 181 HB3 0.20 0.15 -0.03 -0.04 3.93 4.21 1aunA1 TYR 182 H 0.03 0.18 0.13 -0.55 8.29 8.08 1aunA1 TYR 182 HA 0.06 0.22 0.61 -0.75 4.56 4.70 1aunA1 TYR 182 HB2 0.11 0.16 0.10 -0.04 3.06 3.38 1aunA1 TYR 182 HB3 0.12 -0.01 -0.12 -0.04 2.98 2.93 1aunA1 TYR 182 HD2 0.09 0.01 -0.21 -0.04 7.15 7.00 1aunA1 TYR 182 HE2 0.05 0.12 -0.21 -0.04 6.85 6.77 1aunA1 PRO 183 HA -0.05 0.05 0.31 -0.51 4.44 4.24 1aunA1 PRO 183 HB2 0.10 0.01 -0.09 -0.04 2.28 2.26 1aunA1 PRO 183 HB3 0.02 0.08 0.01 -0.04 2.02 2.10 1aunA1 PRO 183 HG2 0.10 0.10 -0.04 -0.04 2.03 2.16 1aunA1 PRO 183 HG3 0.04 0.00 0.07 -0.04 2.03 2.11 1aunA1 PRO 183 HD2 0.31 0.13 0.07 -0.04 3.68 4.14 1aunA1 PRO 183 HD3 0.18 0.13 0.25 -0.04 3.65 4.17 1aunA1 GLN 184 H -0.11 0.09 -0.40 -0.55 8.47 7.50 1aunA1 GLN 184 HA -0.05 0.26 0.96 -0.75 4.36 4.78 1aunA1 GLN 184 HB2 0.22 0.04 0.04 -0.04 2.15 2.41 1aunA1 GLN 184 HB3 0.05 -0.01 0.21 -0.04 2.02 2.24 1aunA1 GLN 184 HG2 0.03 0.05 -0.07 -0.04 2.40 2.36 1aunA1 GLN 184 HG3 0.06 -0.04 -0.31 -0.04 2.39 2.06 1aunA1 GLN 184 HE21 0.05 0.07 -0.28 -0.04 6.97 6.76 1aunA1 GLN 184 HE22 0.04 0.08 -0.08 -0.04 7.69 7.69 1aunA1 ASP 185 H -0.31 0.48 -0.25 -0.55 8.40 7.77 1aunA1 ASP 185 HA -0.39 0.13 0.52 -0.75 4.63 4.13 1aunA1 ASP 185 HB2 -0.74 -0.09 0.16 -0.04 2.71 2.00 1aunA1 ASP 185 HB3 -0.19 0.03 0.22 -0.04 2.70 2.71 1aunA1 ASP 186 H -0.08 0.26 -0.58 -0.55 8.40 7.46 1aunA1 ASP 186 HA -0.27 0.08 0.28 -0.75 4.63 3.96 1aunA1 ASP 186 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 1aunA1 ASP 186 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 1aunA1 PRO 187 HA -0.11 0.09 0.48 -0.51 4.44 4.39 1aunA1 PRO 187 HB2 -0.06 0.06 0.00 -0.04 2.28 2.24 1aunA1 PRO 187 HB3 -0.05 0.00 0.12 -0.04 2.02 2.05 1aunA1 PRO 187 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 1aunA1 PRO 187 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1aunA1 PRO 187 HD2 -0.07 0.07 0.03 -0.04 3.68 3.67 1aunA1 PRO 187 HD3 -0.04 0.11 0.13 -0.04 3.65 3.81 1aunA1 THR 188 H -0.16 0.13 -0.27 -0.55 8.28 7.43 1aunA1 THR 188 HA -0.16 0.22 0.94 -0.75 4.39 4.63 1aunA1 THR 188 HB -0.04 0.10 0.21 -0.04 4.32 4.55 1aunA1 THR 188 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1aunA1 SER 189 H -0.35 0.25 -0.20 -0.55 8.46 7.62 1aunA1 SER 189 HA -0.05 0.37 0.98 -0.75 4.49 5.03 1aunA1 SER 189 HB2 -1.52 -0.01 -0.04 -0.04 3.95 2.35 1aunA1 SER 189 HB3 -0.57 -0.11 -0.03 -0.04 3.93 3.18 1aunA1 THR 190 H -0.35 0.18 0.09 -0.55 8.28 7.65 1aunA1 THR 190 HA -0.03 0.18 0.90 -0.75 4.39 4.68 1aunA1 THR 190 HB -0.12 -0.00 0.12 -0.04 4.32 4.28 1aunA1 THR 190 HG23 0.15 -0.02 -0.10 -0.04 1.22 1.21 1aunA1 PHE 191 H -0.30 0.58 0.43 -0.55 8.34 8.49 1aunA1 PHE 191 HA -0.49 0.10 0.93 -0.75 4.62 4.40 1aunA1 PHE 191 HB2 -2.08 0.02 0.10 -0.04 3.15 1.14 1aunA1 PHE 191 HB3 -1.42 0.13 0.14 -0.04 3.06 1.87 1aunA1 PHE 191 HD2 -0.50 0.16 0.05 -0.04 7.28 6.95 1aunA1 PHE 191 HE2 -0.07 0.10 0.03 -0.04 7.38 7.40 1aunA1 PHE 191 HZ -0.04 -0.03 0.03 -0.04 7.32 7.23 1aunA1 THR 192 H -0.27 0.17 0.12 -0.55 8.28 7.75 1aunA1 THR 192 HA -0.19 0.32 0.97 -0.75 4.39 4.73 1aunA1 THR 192 HB -0.33 0.01 0.05 -0.04 4.32 4.01 1aunA1 THR 192 HG23 -0.66 -0.01 -0.24 -0.04 1.22 0.27 1aunA1 CYS 193 H 0.12 0.47 0.31 -0.55 8.50 8.85 1aunA1 CYS 193 HA 0.10 0.13 0.69 -0.75 4.58 4.74 1aunA1 CYS 193 HB2 0.24 -0.08 -0.04 -0.04 2.97 3.05 1aunA1 CYS 193 HB3 0.06 0.09 0.02 -0.04 2.97 3.10 1aunA1 THR 194 H 0.03 0.15 0.16 -0.55 8.28 8.06 1aunA1 THR 194 HA 0.01 0.16 0.62 -0.75 4.39 4.43 1aunA1 THR 194 HB 0.03 -0.03 0.15 -0.04 4.32 4.44 1aunA1 THR 194 HG23 0.06 0.08 0.06 -0.04 1.22 1.38 1aunA1 SER 195 H 0.02 0.66 0.31 -0.55 8.46 8.90 1aunA1 SER 195 HA -0.10 -0.02 0.49 -0.75 4.49 4.10 1aunA1 SER 195 HB2 0.01 0.08 0.01 -0.04 3.95 4.01 1aunA1 SER 195 HB3 -0.57 -0.03 0.04 -0.04 3.93 3.32 1aunA1 TRP 196 H -0.30 0.07 0.19 -0.55 7.97 7.38 1aunA1 TRP 196 HA 0.02 0.01 0.36 -0.75 4.62 4.25 1aunA1 TRP 196 HB2 0.01 0.18 0.07 -0.04 3.23 3.45 1aunA1 TRP 196 HB3 0.02 0.01 0.19 -0.04 3.23 3.41 1aunA1 TRP 196 HD1 0.02 0.10 -0.24 -0.04 7.22 7.06 1aunA1 TRP 196 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.16 1aunA1 TRP 196 HE3 0.07 0.06 0.03 -0.04 7.59 7.70 1aunA1 TRP 196 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.46 1aunA1 TRP 196 HZ3 0.15 0.06 -0.01 -0.04 7.13 7.28 1aunA1 TRP 196 HH2 0.11 0.02 0.01 -0.04 7.19 7.29 1aunA1 THR 197 H 0.03 0.09 -0.21 -0.55 8.28 7.64 1aunA1 THR 197 HA 0.05 0.25 1.10 -0.75 4.39 5.04 1aunA1 THR 197 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1aunA1 THR 197 HG23 0.07 0.05 -0.19 -0.04 1.22 1.10 1aunA1 THR 198 H -0.12 0.01 0.15 -0.55 8.28 7.78 1aunA1 THR 198 HA -0.19 0.18 0.80 -0.75 4.39 4.42 1aunA1 THR 198 HB -0.21 0.27 -0.16 -0.04 4.32 4.18 1aunA1 THR 198 HG23 -0.54 -0.01 -0.10 -0.04 1.22 0.54 1aunA1 ASP 199 H -0.36 0.05 0.20 -0.55 8.40 7.75 1aunA1 ASP 199 HA -0.45 0.07 0.79 -0.75 4.63 4.27 1aunA1 ASP 199 HB2 -0.21 -0.06 0.05 -0.04 2.71 2.45 1aunA1 ASP 199 HB3 -0.24 0.20 0.17 -0.04 2.70 2.78 1aunA1 TYR 200 H -0.54 0.76 0.35 -0.55 8.29 8.31 1aunA1 TYR 200 HA -0.41 0.23 1.08 -0.75 4.56 4.70 1aunA1 TYR 200 HB2 -1.05 -0.01 -0.11 -0.04 3.06 1.85 1aunA1 TYR 200 HB3 -0.19 0.02 -0.07 -0.04 2.98 2.70 1aunA1 TYR 200 HD2 -1.11 0.01 -0.36 -0.04 7.15 5.66 1aunA1 TYR 200 HE2 -0.82 -0.02 -0.20 -0.04 6.85 5.77 1aunA1 LYS 201 H -0.05 0.59 0.29 -0.55 8.42 8.70 1aunA1 LYS 201 HA -0.18 0.20 1.04 -0.75 4.32 4.62 1aunA1 LYS 201 HB2 -0.17 -0.04 -0.24 -0.04 1.87 1.38 1aunA1 LYS 201 HB3 -0.12 -0.02 -0.07 -0.04 1.79 1.54 1aunA1 LYS 201 HG2 -0.30 0.04 0.11 -0.04 1.46 1.27 1aunA1 LYS 201 HG3 -0.20 -0.04 -0.09 -0.04 1.46 1.09 1aunA1 LYS 201 HD2 -0.14 0.01 -0.41 -0.04 1.69 1.10 1aunA1 LYS 201 HD3 -0.20 -0.02 -0.17 -0.04 1.68 1.25 1aunA1 LYS 201 HE2 -0.13 -0.00 -0.17 -0.04 2.99 2.66 1aunA1 LYS 201 HE3 -0.14 -0.02 -0.18 -0.04 2.99 2.60 1aunA1 VAL 202 H -0.17 0.82 0.44 -0.55 8.24 8.78 1aunA1 VAL 202 HA -0.08 0.33 1.09 -0.75 4.13 4.71 1aunA1 VAL 202 HB -0.28 -0.04 0.16 -0.04 2.12 1.92 1aunA1 VAL 202 HG13 -0.47 0.00 -0.15 -0.04 0.97 0.31 1aunA1 VAL 202 HG23 -0.45 -0.01 -0.11 -0.04 0.95 0.33 1aunA1 MET 203 H -0.14 0.53 0.30 -0.55 8.47 8.61 1aunA1 MET 203 HA -0.19 0.30 1.13 -0.75 4.52 5.01 1aunA1 MET 203 HB2 -0.07 -0.07 0.03 -0.04 2.15 1.99 1aunA1 MET 203 HB3 -0.04 0.04 -0.21 -0.04 2.03 1.78 1aunA1 MET 203 HG2 0.03 0.04 -0.06 -0.04 2.63 2.60 1aunA1 MET 203 HG3 -0.09 -0.03 -0.32 -0.04 2.56 2.07 1aunA1 MET 203 HE3 0.02 0.03 -0.15 -0.04 2.10 1.95 1aunA1 PHE 204 H -0.11 0.69 0.34 -0.55 8.34 8.71 1aunA1 PHE 204 HA 0.00 0.25 0.79 -0.75 4.62 4.91 1aunA1 PHE 204 HB2 -0.08 -0.13 0.23 -0.04 3.15 3.13 1aunA1 PHE 204 HB3 -0.03 0.01 0.04 -0.04 3.06 3.04 1aunA1 PHE 204 HD2 -0.03 0.04 -0.14 -0.04 7.28 7.12 1aunA1 PHE 204 HE2 0.03 0.01 -0.19 -0.04 7.38 7.19 1aunA1 PHE 204 HZ 0.04 0.12 -0.44 -0.04 7.32 6.99 1aunA1 CYS 205 H 0.17 0.71 0.22 -0.55 8.50 9.05 1aunA1 CYS 205 HA 0.12 0.04 0.31 -0.75 4.58 4.29 1aunA1 CYS 205 HB2 -0.01 0.01 -0.32 -0.04 2.97 2.60 1aunA1 CYS 205 HB3 0.04 0.17 0.05 -0.04 2.97 3.19 1aunA1 PRO 206 HA -0.12 0.09 0.22 -0.51 4.44 4.12 1aunA1 PRO 206 HB2 -0.67 -0.01 -0.07 -0.04 2.28 1.49 1aunA1 PRO 206 HB3 -0.33 0.05 -0.05 -0.04 2.02 1.64 1aunA1 PRO 206 HG2 -0.04 0.02 -0.22 -0.04 2.03 1.75 1aunA1 PRO 206 HG3 -0.06 0.06 -0.13 -0.04 2.03 1.86 1aunA1 PRO 206 HD2 0.08 0.06 -0.05 -0.04 3.68 3.73 1aunA1 PRO 206 HD3 0.06 0.19 -0.20 -0.04 3.65 3.66 1aunA1 TYR 207 H 0.01 0.08 -0.29 -0.55 8.29 7.54 1aunA1 TYR 207 HA 0.03 0.17 0.64 -0.75 4.56 4.65 1aunA1 TYR 207 HB2 0.05 0.04 -0.01 -0.04 3.06 3.10 1aunA1 TYR 207 HB3 0.04 -0.01 0.11 -0.04 2.98 3.08 1aunA1 TYR 207 HD2 0.05 0.03 -0.04 -0.04 7.15 7.15 1aunA1 TYR 207 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 1aunA1 GLY 208 H 0.05 0.44 -0.64 -0.55 8.43 7.74 1aunA1 GLY 208 HA2 0.02 0.40 0.21 -0.51 4.01 4.13 1aunA1 GLY 208 HA3 0.06 0.11 0.44 -0.51 4.01 4.10