============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 1 1.040 86.250 -12.228 14.638 -99.200 -91.000 TRP6 1 1.020 86.612 -13.612 16.514 -99.200 -91.000 HIS 13 0.900 78.013 3.950 -1.449 -99.200 -91.000 HIS 24 0.900 98.780 1.904 -4.687 -99.200 -91.000 PHE 36 1.000 90.276 4.815 1.188 -99.200 -91.000 TRP 38 1.040 92.588 2.142 9.596 -99.200 -91.000 TRP6 38 1.020 94.436 2.843 10.885 -99.200 -91.000 TRP 44 1.040 89.134 -11.881 -0.426 -99.200 -91.000 TRP6 44 1.020 89.655 -13.269 -2.261 -99.200 -91.000 HIS 47 0.900 90.259 -13.405 4.196 -99.200 -91.000 TRP 51 1.040 100.505 -16.727 0.698 -99.200 -91.000 TRP6 51 1.020 100.006 -17.819 -1.332 -99.200 -91.000 TYR 52 0.840 99.211 -11.975 -5.263 -99.200 -91.000 TYR 57 0.840 98.194 -3.258 11.173 -99.200 -91.000 PHE 60 1.000 102.837 4.444 15.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wd2A4 TRP 11 HA -0.01 -0.12 0.22 -0.75 4.62 3.96 1wd2A4 TRP 11 HB2 -0.00 -0.04 0.05 -0.04 3.23 3.20 1wd2A4 TRP 11 HB3 0.00 0.09 -0.09 -0.04 3.23 3.19 1wd2A4 TRP 11 HD1 0.01 0.07 -0.00 -0.04 7.22 7.26 1wd2A4 TRP 11 HE1 0.01 -0.00 0.01 -0.04 10.20 10.18 1wd2A4 TRP 11 HE3 -0.00 -0.00 0.03 -0.04 7.59 7.57 1wd2A4 TRP 11 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 1wd2A4 TRP 11 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 1wd2A4 TRP 11 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1wd2A4 ILE 12 H -0.25 0.04 0.08 -0.55 8.25 7.58 1wd2A4 ILE 12 HA -0.02 0.09 0.47 -0.75 4.18 3.96 1wd2A4 ILE 12 HB -0.15 -0.04 0.03 -0.04 1.89 1.70 1wd2A4 ILE 12 HG12 -0.28 -0.00 0.06 -0.04 1.49 1.23 1wd2A4 ILE 12 HG13 -0.11 -0.01 -0.03 -0.04 1.21 1.03 1wd2A4 ILE 12 HG23 -0.18 0.02 0.01 -0.04 0.93 0.73 1wd2A4 ILE 12 HD13 -0.25 0.01 -0.04 -0.04 0.88 0.56 1wd2A4 ALA 13 H 0.00 0.13 0.04 -0.55 8.40 8.02 1wd2A4 ALA 13 HA 0.10 0.12 0.69 -0.75 4.34 4.50 1wd2A4 ALA 13 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 1wd2A4 ALA 14 H 0.16 0.22 0.01 -0.55 8.40 8.25 1wd2A4 ALA 14 HA 0.16 0.23 0.56 -0.75 4.34 4.53 1wd2A4 ALA 14 HB3 0.17 -0.02 -0.03 -0.04 1.41 1.49 1wd2A4 ASN 15 H 0.20 1.01 0.12 -0.55 8.53 9.31 1wd2A4 ASN 15 HA 0.30 0.04 0.46 -0.75 4.76 4.81 1wd2A4 ASN 15 HB2 0.11 -0.01 -0.25 -0.04 2.88 2.69 1wd2A4 ASN 15 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 1wd2A4 ASN 15 HD21 0.12 -0.07 -0.17 -0.04 7.03 6.88 1wd2A4 ASN 15 HD22 0.13 -0.03 0.01 -0.04 7.74 7.80 1wd2A4 THR 16 H -0.07 0.18 0.13 -0.55 8.28 7.96 1wd2A4 THR 16 HA 0.04 0.12 0.97 -0.75 4.39 4.78 1wd2A4 THR 16 HB -0.13 0.02 0.17 -0.04 4.32 4.34 1wd2A4 THR 16 HG23 -0.04 0.01 0.04 -0.04 1.22 1.18 1wd2A4 LYS 17 H 0.04 0.31 0.19 -0.55 8.42 8.40 1wd2A4 LYS 17 HA -0.01 0.08 0.51 -0.75 4.32 4.14 1wd2A4 LYS 17 HB2 0.02 -0.03 -0.36 -0.04 1.87 1.46 1wd2A4 LYS 17 HB3 0.01 0.13 0.01 -0.04 1.79 1.90 1wd2A4 LYS 17 HG2 -0.01 -0.04 0.18 -0.04 1.46 1.55 1wd2A4 LYS 17 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 1wd2A4 LYS 17 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1wd2A4 LYS 17 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1wd2A4 LYS 17 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1wd2A4 LYS 17 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1wd2A4 GLU 18 H -0.02 0.14 0.12 -0.55 8.60 8.30 1wd2A4 GLU 18 HA 0.02 0.22 0.98 -0.75 4.29 4.76 1wd2A4 GLU 18 HB2 -0.05 0.20 0.06 -0.04 2.09 2.26 1wd2A4 GLU 18 HB3 -0.08 -0.04 -0.06 -0.04 1.99 1.77 1wd2A4 GLU 18 HG2 -0.18 0.09 -0.28 -0.04 2.34 1.92 1wd2A4 GLU 18 HG3 -0.39 -0.00 -0.22 -0.04 2.34 1.69 1wd2A4 CYS 19 H 0.07 0.18 0.24 -0.55 8.50 8.43 1wd2A4 CYS 19 HA -0.07 0.19 0.49 -0.75 4.58 4.43 1wd2A4 CYS 19 HB2 0.09 -0.32 0.14 -0.04 2.97 2.84 1wd2A4 CYS 19 HB3 0.06 0.11 0.24 -0.04 2.97 3.33 1wd2A4 PRO 20 HA 0.09 0.16 0.51 -0.51 4.44 4.70 1wd2A4 PRO 20 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1wd2A4 PRO 20 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1wd2A4 PRO 20 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.03 1wd2A4 PRO 20 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 1wd2A4 PRO 20 HD2 -0.15 -0.03 0.30 -0.04 3.68 3.76 1wd2A4 PRO 20 HD3 -0.06 0.32 0.26 -0.04 3.65 4.12 1wd2A4 LYS 21 H -0.02 0.08 0.01 -0.55 8.42 7.93 1wd2A4 LYS 21 HA 0.02 0.15 0.46 -0.75 4.32 4.20 1wd2A4 LYS 21 HB2 0.01 0.10 -0.10 -0.04 1.87 1.85 1wd2A4 LYS 21 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 1wd2A4 LYS 21 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.30 1wd2A4 LYS 21 HG3 -0.08 -0.07 -0.11 -0.04 1.46 1.16 1wd2A4 LYS 21 HD2 -0.02 0.04 -0.07 -0.04 1.69 1.60 1wd2A4 LYS 21 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1wd2A4 LYS 21 HE2 -0.09 -0.02 -0.21 -0.04 2.99 2.64 1wd2A4 LYS 21 HE3 -0.04 -0.05 -0.32 -0.04 2.99 2.55 1wd2A4 CYS 22 H 0.07 -0.17 -0.31 -0.55 8.50 7.54 1wd2A4 CYS 22 HA 0.08 0.30 0.77 -0.75 4.58 4.98 1wd2A4 CYS 22 HB2 0.12 -0.10 -0.10 -0.04 2.97 2.84 1wd2A4 CYS 22 HB3 0.09 -0.02 -0.29 -0.04 2.97 2.71 1wd2A4 HIS 23 H 0.11 0.02 -0.12 -0.55 8.41 7.87 1wd2A4 HIS 23 HA 0.03 0.21 0.32 -0.75 4.63 4.44 1wd2A4 HIS 23 HB2 0.02 0.06 -0.27 -0.04 3.26 3.03 1wd2A4 HIS 23 HB3 0.02 0.16 0.23 -0.04 3.20 3.56 1wd2A4 HIS 23 HD2 0.01 -0.03 0.11 -0.04 6.97 7.01 1wd2A4 HIS 23 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1wd2A4 VAL 24 H 0.03 0.04 0.06 -0.55 8.24 7.83 1wd2A4 VAL 24 HA 0.01 0.24 0.97 -0.75 4.13 4.60 1wd2A4 VAL 24 HB 0.03 0.04 -0.04 -0.04 2.12 2.11 1wd2A4 VAL 24 HG13 0.06 0.04 -0.23 -0.04 0.97 0.79 1wd2A4 VAL 24 HG23 0.07 -0.03 -0.00 -0.04 0.95 0.95 1wd2A4 THR 25 H -0.01 0.20 0.12 -0.55 8.28 8.04 1wd2A4 THR 25 HA -0.02 0.12 0.76 -0.75 4.39 4.50 1wd2A4 THR 25 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1wd2A4 THR 25 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1wd2A4 ILE 26 H 0.01 0.26 0.15 -0.55 8.25 8.13 1wd2A4 ILE 26 HA 0.01 0.11 1.00 -0.75 4.18 4.55 1wd2A4 ILE 26 HB 0.02 0.14 -0.03 -0.04 1.89 1.99 1wd2A4 ILE 26 HG12 0.04 0.03 0.22 -0.04 1.49 1.74 1wd2A4 ILE 26 HG13 0.04 0.03 0.03 -0.04 1.21 1.27 1wd2A4 ILE 26 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.71 1wd2A4 ILE 26 HD13 0.06 -0.03 0.03 -0.04 0.88 0.90 1wd2A4 GLU 27 H 0.01 0.11 0.14 -0.55 8.60 8.31 1wd2A4 GLU 27 HA 0.01 0.17 0.72 -0.75 4.29 4.43 1wd2A4 GLU 27 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1wd2A4 GLU 27 HB3 0.00 0.01 0.02 -0.04 1.99 1.99 1wd2A4 GLU 27 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1wd2A4 GLU 27 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 1wd2A4 LYS 28 H 0.01 -0.00 0.14 -0.55 8.42 8.02 1wd2A4 LYS 28 HA 0.01 0.24 0.80 -0.75 4.32 4.62 1wd2A4 LYS 28 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1wd2A4 LYS 28 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 1wd2A4 LYS 28 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 1wd2A4 LYS 28 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1wd2A4 LYS 28 HD2 0.01 -0.00 -0.17 -0.04 1.69 1.48 1wd2A4 LYS 28 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1wd2A4 LYS 28 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1wd2A4 LYS 28 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1wd2A4 ASP 29 H 0.02 0.17 0.07 -0.55 8.40 8.11 1wd2A4 ASP 29 HA 0.02 0.22 0.87 -0.75 4.63 4.98 1wd2A4 ASP 29 HB2 0.05 0.02 0.01 -0.04 2.71 2.76 1wd2A4 ASP 29 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 1wd2A4 GLY 30 H 0.01 0.30 0.01 -0.55 8.43 8.19 1wd2A4 GLY 30 HA2 0.01 0.18 0.89 -0.51 4.01 4.58 1wd2A4 GLY 30 HA3 0.01 0.05 0.26 -0.51 4.01 3.81 1wd2A4 GLY 31 H -0.00 0.22 -0.03 -0.55 8.43 8.08 1wd2A4 GLY 31 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 1wd2A4 GLY 31 HA3 -0.01 0.15 0.53 -0.51 4.01 4.17 1wd2A4 CYS 32 H -0.01 0.22 -0.98 -0.55 8.50 7.19 1wd2A4 CYS 32 HA -0.04 0.11 0.74 -0.75 4.58 4.64 1wd2A4 CYS 32 HB2 -0.02 -0.05 0.00 -0.04 2.97 2.87 1wd2A4 CYS 32 HB3 -0.01 -0.01 0.09 -0.04 2.97 3.00 1wd2A4 ASN 33 H -0.07 0.17 0.02 -0.55 8.53 8.10 1wd2A4 ASN 33 HA -0.07 0.06 0.32 -0.75 4.76 4.32 1wd2A4 ASN 33 HB2 -0.14 0.01 -0.14 -0.04 2.88 2.56 1wd2A4 ASN 33 HB3 -0.23 0.02 -0.04 -0.04 2.79 2.50 1wd2A4 ASN 33 HD21 -0.08 -0.00 -0.05 -0.04 7.03 6.86 1wd2A4 ASN 33 HD22 -0.05 0.04 -0.03 -0.04 7.74 7.66 1wd2A4 HIS 34 H -0.29 0.11 0.06 -0.55 8.41 7.75 1wd2A4 HIS 34 HA -0.05 0.12 0.54 -0.75 4.63 4.49 1wd2A4 HIS 34 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 1wd2A4 HIS 34 HB3 0.00 0.01 0.10 -0.04 3.20 3.27 1wd2A4 HIS 34 HD2 0.00 -0.00 0.07 -0.04 6.97 6.99 1wd2A4 HIS 34 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 1wd2A4 MET 35 H -0.16 0.45 0.23 -0.55 8.47 8.44 1wd2A4 MET 35 HA 0.00 0.15 0.37 -0.75 4.52 4.29 1wd2A4 MET 35 HB2 -0.06 -0.20 0.06 -0.04 2.15 1.91 1wd2A4 MET 35 HB3 -0.04 0.09 0.08 -0.04 2.03 2.12 1wd2A4 MET 35 HG2 -0.17 0.02 -0.41 -0.04 2.63 2.03 1wd2A4 MET 35 HG3 -0.17 -0.09 -1.10 -0.04 2.56 1.16 1wd2A4 MET 35 HE3 -0.13 0.12 -0.38 -0.04 2.10 1.67 1wd2A4 VAL 36 H -0.06 0.10 0.00 -0.55 8.24 7.73 1wd2A4 VAL 36 HA -0.52 0.08 0.39 -0.75 4.13 3.32 1wd2A4 VAL 36 HB 0.06 0.08 -0.10 -0.04 2.12 2.12 1wd2A4 VAL 36 HG13 0.20 0.02 -0.15 -0.04 0.97 1.00 1wd2A4 VAL 36 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1wd2A4 CYS 37 H -1.09 0.24 0.29 -0.55 8.50 7.39 1wd2A4 CYS 37 HA -0.17 -0.02 0.33 -0.75 4.58 3.96 1wd2A4 CYS 37 HB2 -0.07 -0.19 -0.04 -0.04 2.97 2.62 1wd2A4 CYS 37 HB3 -0.21 0.11 0.09 -0.04 2.97 2.92 1wd2A4 ARG 38 H -0.06 0.11 0.06 -0.55 8.46 8.02 1wd2A4 ARG 38 HA 0.00 0.43 0.26 -0.75 4.34 4.28 1wd2A4 ARG 38 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 1wd2A4 ARG 38 HB3 -0.01 0.09 -0.17 -0.04 1.80 1.68 1wd2A4 ARG 38 HG2 -0.04 0.04 0.02 -0.04 1.67 1.64 1wd2A4 ARG 38 HG3 -0.02 -0.05 -0.09 -0.04 1.67 1.46 1wd2A4 ARG 38 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1wd2A4 ARG 38 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 1wd2A4 ASN 39 H -0.02 0.00 -0.31 -0.55 8.53 7.66 1wd2A4 ASN 39 HA -0.01 0.18 0.43 -0.75 4.76 4.61 1wd2A4 ASN 39 HB2 -0.00 0.05 0.01 -0.04 2.88 2.90 1wd2A4 ASN 39 HB3 -0.01 0.08 0.02 -0.04 2.79 2.83 1wd2A4 ASN 39 HD21 0.01 0.09 0.04 -0.04 7.03 7.12 1wd2A4 ASN 39 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1wd2A4 GLN 40 H 0.01 -0.04 -0.02 -0.55 8.47 7.87 1wd2A4 GLN 40 HA 0.01 0.37 0.94 -0.75 4.36 4.93 1wd2A4 GLN 40 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1wd2A4 GLN 40 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1wd2A4 GLN 40 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1wd2A4 GLN 40 HG3 0.01 0.12 -0.05 -0.04 2.39 2.42 1wd2A4 GLN 40 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.80 1wd2A4 GLN 40 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1wd2A4 ASN 41 H 0.03 0.11 0.12 -0.55 8.53 8.25 1wd2A4 ASN 41 HA 0.03 0.18 0.45 -0.75 4.76 4.66 1wd2A4 ASN 41 HB2 0.05 -0.11 0.06 -0.04 2.88 2.84 1wd2A4 ASN 41 HB3 0.05 0.21 0.05 -0.04 2.79 3.06 1wd2A4 ASN 41 HD21 0.03 0.07 0.05 -0.04 7.03 7.14 1wd2A4 ASN 41 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1wd2A4 CYS 42 H 0.04 -0.07 -0.19 -0.55 8.50 7.73 1wd2A4 CYS 42 HA 0.08 0.17 0.49 -0.75 4.58 4.57 1wd2A4 CYS 42 HB2 0.04 -0.14 -0.33 -0.04 2.97 2.50 1wd2A4 CYS 42 HB3 0.15 0.13 0.12 -0.04 2.97 3.33 1wd2A4 LYS 43 H 0.03 0.12 -1.21 -0.55 8.42 6.81 1wd2A4 LYS 43 HA 0.01 -0.09 0.05 -0.75 4.32 3.54 1wd2A4 LYS 43 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 1wd2A4 LYS 43 HB3 0.01 -0.02 -0.47 -0.04 1.79 1.27 1wd2A4 LYS 43 HG2 0.02 0.00 -0.09 -0.04 1.46 1.35 1wd2A4 LYS 43 HG3 0.01 -0.07 -0.32 -0.04 1.46 1.04 1wd2A4 LYS 43 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1wd2A4 LYS 43 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1wd2A4 LYS 43 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1wd2A4 LYS 43 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1wd2A4 ALA 44 H 0.03 0.09 -0.69 -0.55 8.40 7.28 1wd2A4 ALA 44 HA 0.01 0.09 0.58 -0.75 4.34 4.27 1wd2A4 ALA 44 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1wd2A4 GLU 45 H 0.05 0.13 0.04 -0.55 8.60 8.27 1wd2A4 GLU 45 HA 0.05 0.19 0.77 -0.75 4.29 4.55 1wd2A4 GLU 45 HB2 0.01 -0.05 -0.08 -0.04 2.09 1.93 1wd2A4 GLU 45 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.99 1wd2A4 GLU 45 HG2 -0.01 0.12 -0.15 -0.04 2.34 2.26 1wd2A4 GLU 45 HG3 0.01 -0.14 -0.60 -0.04 2.34 1.57 1wd2A4 PHE 46 H 0.10 0.25 0.17 -0.55 8.34 8.30 1wd2A4 PHE 46 HA 0.01 0.04 0.76 -0.75 4.62 4.68 1wd2A4 PHE 46 HB2 0.01 0.19 -0.21 -0.04 3.15 3.11 1wd2A4 PHE 46 HB3 0.01 -0.01 -0.07 -0.04 3.06 2.95 1wd2A4 PHE 46 HD2 0.05 0.12 -0.07 -0.04 7.28 7.34 1wd2A4 PHE 46 HE2 0.08 0.05 -0.09 -0.04 7.38 7.37 1wd2A4 PHE 46 HZ 0.07 0.05 0.01 -0.04 7.32 7.41 1wd2A4 CYS 47 H -1.17 0.13 0.14 -0.55 8.50 7.04 1wd2A4 CYS 47 HA -0.18 0.10 0.79 -0.75 4.58 4.53 1wd2A4 CYS 47 HB2 -0.31 0.04 0.21 -0.04 2.97 2.87 1wd2A4 CYS 47 HB3 -0.01 0.02 0.05 -0.04 2.97 2.99 1wd2A4 TRP 48 H -0.28 0.18 0.16 -0.55 7.97 7.49 1wd2A4 TRP 48 HA 0.10 0.06 0.33 -0.75 4.62 4.36 1wd2A4 TRP 48 HB2 0.05 0.02 -0.21 -0.04 3.23 3.05 1wd2A4 TRP 48 HB3 0.10 -0.20 0.25 -0.04 3.23 3.33 1wd2A4 TRP 48 HD1 -0.01 -0.00 -0.09 -0.04 7.22 7.08 1wd2A4 TRP 48 HE1 -0.02 0.05 0.01 -0.04 10.20 10.20 1wd2A4 TRP 48 HE3 0.07 -0.10 0.13 -0.04 7.59 7.65 1wd2A4 TRP 48 HZ2 -0.04 0.03 0.02 -0.04 7.44 7.41 1wd2A4 TRP 48 HZ3 0.04 0.04 0.06 -0.04 7.13 7.22 1wd2A4 TRP 48 HH2 -0.02 0.02 0.03 -0.04 7.19 7.19 1wd2A4 VAL 49 H 0.52 0.05 0.18 -0.55 8.24 8.44 1wd2A4 VAL 49 HA 0.30 0.09 0.48 -0.75 4.13 4.24 1wd2A4 VAL 49 HB 0.24 -0.01 0.10 -0.04 2.12 2.41 1wd2A4 VAL 49 HG13 0.22 -0.00 0.09 -0.04 0.97 1.23 1wd2A4 VAL 49 HG23 0.16 0.01 -0.05 -0.04 0.95 1.02 1wd2A4 CYS 50 H 0.27 -0.04 0.10 -0.55 8.50 8.28 1wd2A4 CYS 50 HA 0.20 0.15 0.55 -0.75 4.58 4.73 1wd2A4 CYS 50 HB2 0.12 -0.08 0.21 -0.04 2.97 3.18 1wd2A4 CYS 50 HB3 0.12 -0.00 0.10 -0.04 2.97 3.15 1wd2A4 LEU 51 H 0.24 -0.09 -0.03 -0.55 8.37 7.95 1wd2A4 LEU 51 HA 0.13 -0.04 0.19 -0.75 4.35 3.87 1wd2A4 LEU 51 HB2 -0.36 0.25 0.11 -0.04 1.64 1.59 1wd2A4 LEU 51 HB3 0.17 0.21 -0.37 -0.04 1.64 1.61 1wd2A4 LEU 51 HG 0.02 0.05 0.14 -0.04 1.64 1.81 1wd2A4 LEU 51 HD13 -0.12 -0.04 0.06 -0.04 0.93 0.79 1wd2A4 LEU 51 HD23 -0.33 -0.05 0.02 -0.04 0.89 0.49 1wd2A4 GLY 52 H 0.10 -0.04 -0.06 -0.55 8.43 7.88 1wd2A4 GLY 52 HA2 0.08 0.18 0.33 -0.51 4.01 4.09 1wd2A4 GLY 52 HA3 0.09 0.05 0.46 -0.51 4.01 4.09 1wd2A4 PRO 53 HA 0.15 0.20 0.45 -0.51 4.44 4.72 1wd2A4 PRO 53 HB2 0.11 -0.12 0.01 -0.04 2.28 2.24 1wd2A4 PRO 53 HB3 0.12 0.01 0.18 -0.04 2.02 2.29 1wd2A4 PRO 53 HG2 0.12 -0.06 0.09 -0.04 2.03 2.14 1wd2A4 PRO 53 HG3 0.14 0.31 0.08 -0.04 2.03 2.53 1wd2A4 PRO 53 HD2 0.10 0.01 0.05 -0.04 3.68 3.80 1wd2A4 PRO 53 HD3 0.13 0.04 -0.91 -0.04 3.65 2.87 1wd2A4 TRP 54 H 0.28 0.13 0.16 -0.55 7.97 8.00 1wd2A4 TRP 54 HA 0.07 0.16 0.40 -0.75 4.62 4.49 1wd2A4 TRP 54 HB2 -0.00 0.01 -0.17 -0.04 3.23 3.02 1wd2A4 TRP 54 HB3 -0.01 -0.01 0.00 -0.04 3.23 3.17 1wd2A4 TRP 54 HD1 -0.08 0.14 -0.14 -0.04 7.22 7.10 1wd2A4 TRP 54 HE1 -0.46 0.05 0.00 -0.04 10.20 9.75 1wd2A4 TRP 54 HE3 -0.03 -0.02 -0.08 -0.04 7.59 7.42 1wd2A4 TRP 54 HZ2 -0.15 0.02 -0.02 -0.04 7.44 7.25 1wd2A4 TRP 54 HZ3 -0.03 0.01 -0.03 -0.04 7.13 7.03 1wd2A4 TRP 54 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.09 1wd2A4 GLU 55 H 0.16 0.07 0.02 -0.55 8.60 8.31 1wd2A4 GLU 55 HA -0.09 0.08 0.35 -0.75 4.29 3.87 1wd2A4 GLU 55 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 1wd2A4 GLU 55 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1wd2A4 GLU 55 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.23 1wd2A4 GLU 55 HG3 -0.08 0.05 0.06 -0.04 2.34 2.32 1wd2A4 PRO 56 HA 0.00 -0.11 0.38 -0.51 4.44 4.20 1wd2A4 PRO 56 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.26 1wd2A4 PRO 56 HB3 0.00 0.13 0.17 -0.04 2.02 2.29 1wd2A4 PRO 56 HG2 0.07 0.38 -0.14 -0.04 2.03 2.30 1wd2A4 PRO 56 HG3 0.06 0.03 0.02 -0.04 2.03 2.11 1wd2A4 PRO 56 HD2 0.08 -0.09 -0.60 -0.04 3.68 3.02 1wd2A4 PRO 56 HD3 0.05 0.12 0.03 -0.04 3.65 3.81 1wd2A4 HIS 57 H -0.03 0.46 -0.75 -0.55 8.41 7.54 1wd2A4 HIS 57 HA -0.11 0.01 0.33 -0.75 4.63 4.10 1wd2A4 HIS 57 HB2 -0.19 -0.01 0.12 -0.04 3.26 3.14 1wd2A4 HIS 57 HB3 -0.72 0.05 0.04 -0.04 3.20 2.52 1wd2A4 HIS 57 HD2 -0.23 -0.01 -0.07 -0.04 6.97 6.61 1wd2A4 HIS 57 HE1 0.08 -0.01 0.04 -0.04 7.75 7.81 1wd2A4 GLY 58 H -0.12 0.44 -0.44 -0.55 8.43 7.77 1wd2A4 GLY 58 HA2 -0.23 0.15 0.48 -0.51 4.01 3.89 1wd2A4 GLY 58 HA3 -0.08 -0.06 0.31 -0.51 4.01 3.67 1wd2A4 SER 59 H -0.09 0.52 -0.51 -0.55 8.46 7.83 1wd2A4 SER 59 HA -0.07 0.05 0.28 -0.75 4.49 3.99 1wd2A4 SER 59 HB2 -0.11 0.03 -0.35 -0.04 3.95 3.47 1wd2A4 SER 59 HB3 -0.01 0.08 0.32 -0.04 3.93 4.28 1wd2A4 ALA 60 H -0.00 0.20 0.01 -0.55 8.40 8.06 1wd2A4 ALA 60 HA 0.01 -0.26 0.26 -0.75 4.34 3.60 1wd2A4 ALA 60 HB3 -0.03 0.07 -0.22 -0.04 1.41 1.19 1wd2A4 TRP 61 H 0.21 -0.02 -0.72 -0.55 7.97 6.89 1wd2A4 TRP 61 HA -0.09 0.19 0.39 -0.75 4.62 4.36 1wd2A4 TRP 61 HB2 -0.07 0.17 -0.01 -0.04 3.23 3.27 1wd2A4 TRP 61 HB3 -0.06 -0.07 -0.05 -0.04 3.23 3.01 1wd2A4 TRP 61 HD1 -0.08 0.10 -0.02 -0.04 7.22 7.18 1wd2A4 TRP 61 HE1 -0.07 -0.02 0.01 -0.04 10.20 10.08 1wd2A4 TRP 61 HE3 -0.09 -0.05 -0.07 -0.04 7.59 7.35 1wd2A4 TRP 61 HZ2 -0.06 -0.01 0.00 -0.04 7.44 7.33 1wd2A4 TRP 61 HZ3 -0.06 -0.03 -0.02 -0.04 7.13 6.99 1wd2A4 TRP 61 HH2 -0.05 -0.02 -0.00 -0.04 7.19 7.07 1wd2A4 TYR 62 H 0.26 -0.06 -0.10 -0.55 8.29 7.84 1wd2A4 TYR 62 HA -0.04 0.27 0.73 -0.75 4.56 4.77 1wd2A4 TYR 62 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 1wd2A4 TYR 62 HB3 0.01 0.01 -0.03 -0.04 2.98 2.93 1wd2A4 TYR 62 HD2 0.07 0.00 -0.04 -0.04 7.15 7.13 1wd2A4 TYR 62 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 1wd2A4 ASN 63 H 0.15 -0.01 -0.03 -0.55 8.53 8.09 1wd2A4 ASN 63 HA 0.06 0.15 0.39 -0.75 4.76 4.60 1wd2A4 ASN 63 HB2 0.05 -0.10 0.06 -0.04 2.88 2.84 1wd2A4 ASN 63 HB3 0.02 0.06 -0.03 -0.04 2.79 2.81 1wd2A4 ASN 63 HD21 -0.01 0.03 -0.02 -0.04 7.03 7.00 1wd2A4 ASN 63 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 1wd2A4 CYS 64 H 0.03 -0.19 -0.44 -0.55 8.50 7.35 1wd2A4 CYS 64 HA -0.02 0.24 0.30 -0.75 4.58 4.35 1wd2A4 CYS 64 HB2 -0.04 0.08 -0.41 -0.04 2.97 2.55 1wd2A4 CYS 64 HB3 -0.03 0.12 0.23 -0.04 2.97 3.26 1wd2A4 ASN 65 H -0.02 -0.01 -0.14 -0.55 8.53 7.81 1wd2A4 ASN 65 HA -0.12 0.07 0.37 -0.75 4.76 4.32 1wd2A4 ASN 65 HB2 -0.04 0.24 -0.53 -0.04 2.88 2.51 1wd2A4 ASN 65 HB3 -0.04 -0.06 -0.26 -0.04 2.79 2.40 1wd2A4 ASN 65 HD21 -0.13 -0.18 -0.13 -0.04 7.03 6.54 1wd2A4 ASN 65 HD22 -0.14 0.34 0.10 -0.04 7.74 8.00 1wd2A4 ARG 66 H -0.30 0.15 0.16 -0.55 8.46 7.91 1wd2A4 ARG 66 HA -0.07 0.17 0.97 -0.75 4.34 4.66 1wd2A4 ARG 66 HB2 -0.29 -0.01 0.04 -0.04 1.90 1.61 1wd2A4 ARG 66 HB3 -0.31 0.05 -0.02 -0.04 1.80 1.48 1wd2A4 ARG 66 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 1wd2A4 ARG 66 HG3 -0.03 -0.01 0.10 -0.04 1.67 1.69 1wd2A4 ARG 66 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 1wd2A4 ARG 66 HD3 -0.11 -0.08 -0.11 -0.04 3.22 2.88 1wd2A4 TYR 67 H -0.54 0.13 0.21 -0.55 8.29 7.55 1wd2A4 TYR 67 HA -0.04 0.04 0.60 -0.75 4.56 4.41 1wd2A4 TYR 67 HB2 -0.31 0.05 0.11 -0.04 3.06 2.87 1wd2A4 TYR 67 HB3 -0.34 0.08 -0.01 -0.04 2.98 2.67 1wd2A4 TYR 67 HD2 -0.21 0.09 -0.35 -0.04 7.15 6.64 1wd2A4 TYR 67 HE2 -0.15 0.03 -0.07 -0.04 6.85 6.62 1wd2A4 ASN 68 H 0.20 0.05 0.17 -0.55 8.53 8.41 1wd2A4 ASN 68 HA 0.07 0.13 0.64 -0.75 4.76 4.86 1wd2A4 ASN 68 HB2 0.19 -0.09 0.15 -0.04 2.88 3.09 1wd2A4 ASN 68 HB3 0.18 0.03 -0.04 -0.04 2.79 2.92 1wd2A4 ASN 68 HD21 0.13 -0.06 0.01 -0.04 7.03 7.07 1wd2A4 ASN 68 HD22 0.09 0.05 -0.01 -0.04 7.74 7.83 1wd2A4 GLU 69 H 0.05 0.22 0.22 -0.55 8.60 8.54 1wd2A4 GLU 69 HA -0.12 0.13 0.92 -0.75 4.29 4.47 1wd2A4 GLU 69 HB2 0.01 -0.01 -0.06 -0.04 2.09 1.99 1wd2A4 GLU 69 HB3 -0.05 0.07 -0.00 -0.04 1.99 1.96 1wd2A4 GLU 69 HG2 -0.10 0.02 -0.01 -0.04 2.34 2.20 1wd2A4 GLU 69 HG3 -0.39 -0.06 0.08 -0.04 2.34 1.92 1wd2A4 PHE 70 H -0.74 0.10 0.05 -0.55 8.34 7.20 1wd2A4 PHE 70 HA 0.05 0.24 0.65 -0.75 4.62 4.80 1wd2A4 PHE 70 HB2 0.05 0.04 0.06 -0.04 3.15 3.26 1wd2A4 PHE 70 HB3 0.06 0.02 -0.03 -0.04 3.06 3.08 1wd2A4 PHE 70 HD2 0.06 0.01 0.02 -0.04 7.28 7.34 1wd2A4 PHE 70 HE2 0.06 0.01 0.02 -0.04 7.38 7.44 1wd2A4 PHE 70 HZ 0.05 0.02 0.02 -0.04 7.32 7.36