============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 1.740 8.395 -5.916 -99.200 -91.000 TRP 13 1.040 7.033 8.811 -1.074 -99.200 -91.000 TRP6 13 1.020 5.794 7.229 -2.373 -99.200 -91.000 TRP 18 1.040 17.570 10.994 7.076 -99.200 -91.000 TRP6 18 1.020 18.077 12.451 8.908 -99.200 -91.000 HIS 25 0.900 11.515 4.640 2.119 -99.200 -91.000 TYR 34 0.840 -2.927 5.309 -6.961 -99.200 -91.000 TYR 39 0.840 -3.281 0.108 -3.653 -99.200 -91.000 TRP 43 1.040 10.941 -4.306 -3.004 -99.200 -91.000 TRP6 43 1.020 9.544 -5.977 -3.987 -99.200 -91.000 TYR 44 0.840 13.893 2.066 0.949 -99.200 -91.000 TRP 55 1.040 3.710 0.190 -4.420 -99.200 -91.000 TRP6 55 1.020 3.494 1.387 -2.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiwA4 MET 1 HA -0.04 -0.07 0.15 -0.75 4.52 3.81 1aiwA4 MET 1 HB2 -0.02 0.04 -0.01 -0.04 2.15 2.12 1aiwA4 MET 1 HB3 -0.02 -0.14 0.12 -0.04 2.03 1.94 1aiwA4 MET 1 HG2 -0.03 -0.00 0.05 -0.04 2.63 2.61 1aiwA4 MET 1 HG3 -0.02 0.03 0.03 -0.04 2.56 2.56 1aiwA4 MET 1 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.05 1aiwA4 GLY 2 H -0.03 0.12 0.08 -0.55 8.43 8.06 1aiwA4 GLY 2 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 1aiwA4 GLY 2 HA3 -0.02 0.15 0.40 -0.51 4.01 4.02 1aiwA4 ASP 3 H -0.04 0.12 -0.23 -0.55 8.40 7.71 1aiwA4 ASP 3 HA -0.05 0.14 0.44 -0.75 4.63 4.41 1aiwA4 ASP 3 HB2 -0.08 -0.20 0.13 -0.04 2.71 2.52 1aiwA4 ASP 3 HB3 -0.09 0.17 0.05 -0.04 2.70 2.79 1aiwA4 CYS 4 H -0.02 0.71 0.02 -0.55 8.50 8.65 1aiwA4 CYS 4 HA -0.01 0.06 0.19 -0.75 4.58 4.06 1aiwA4 CYS 4 HB2 0.00 0.08 -0.31 -0.04 2.97 2.70 1aiwA4 CYS 4 HB3 -0.00 0.02 0.03 -0.04 2.97 2.98 1aiwA4 ALA 5 H -0.02 -0.03 -0.75 -0.55 8.40 7.06 1aiwA4 ALA 5 HA -0.02 0.14 0.21 -0.75 4.34 3.92 1aiwA4 ALA 5 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.29 1aiwA4 ASN 6 H -0.01 -0.07 -0.62 -0.55 8.53 7.28 1aiwA4 ASN 6 HA -0.01 0.03 0.41 -0.75 4.76 4.44 1aiwA4 ASN 6 HB2 -0.01 -0.00 -0.06 -0.04 2.88 2.77 1aiwA4 ASN 6 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.74 1aiwA4 ASN 6 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1aiwA4 ASN 6 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 1aiwA4 ALA 7 H -0.00 0.45 -0.09 -0.55 8.40 8.21 1aiwA4 ALA 7 HA 0.00 0.13 0.68 -0.75 4.34 4.41 1aiwA4 ALA 7 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1aiwA4 ASN 8 H 0.02 0.09 0.07 -0.55 8.53 8.17 1aiwA4 ASN 8 HA -0.01 0.08 0.38 -0.75 4.76 4.45 1aiwA4 ASN 8 HB2 0.05 -0.12 0.19 -0.04 2.88 2.96 1aiwA4 ASN 8 HB3 0.04 0.21 0.05 -0.04 2.79 3.05 1aiwA4 ASN 8 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.93 1aiwA4 ASN 8 HD22 0.03 0.64 0.00 -0.04 7.74 8.38 1aiwA4 VAL 9 H -0.04 0.24 0.29 -0.55 8.24 8.18 1aiwA4 VAL 9 HA 0.02 0.05 0.66 -0.75 4.13 4.12 1aiwA4 VAL 9 HB -0.01 0.05 -0.09 -0.04 2.12 2.03 1aiwA4 VAL 9 HG13 -0.06 0.01 0.09 -0.04 0.97 0.97 1aiwA4 VAL 9 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1aiwA4 TYR 10 H 0.08 0.68 0.26 -0.55 8.29 8.76 1aiwA4 TYR 10 HA -0.53 -0.07 0.33 -0.75 4.56 3.54 1aiwA4 TYR 10 HB2 -0.33 0.02 0.09 -0.04 3.06 2.80 1aiwA4 TYR 10 HB3 -0.13 -0.00 0.23 -0.04 2.98 3.04 1aiwA4 TYR 10 HD2 -0.29 -0.02 -0.08 -0.04 7.15 6.72 1aiwA4 TYR 10 HE2 0.05 0.04 -0.11 -0.04 6.85 6.79 1aiwA4 PRO 11 HA -1.64 0.01 0.25 -0.51 4.44 2.54 1aiwA4 PRO 11 HB2 -0.99 0.03 0.17 -0.04 2.28 1.45 1aiwA4 PRO 11 HB3 -1.14 0.03 0.07 -0.04 2.02 0.93 1aiwA4 PRO 11 HG2 -0.48 0.04 0.00 -0.04 2.03 1.55 1aiwA4 PRO 11 HG3 -0.51 0.01 0.06 -0.04 2.03 1.56 1aiwA4 PRO 11 HD2 -0.47 0.12 0.30 -0.04 3.68 3.59 1aiwA4 PRO 11 HD3 -0.88 0.07 0.12 -0.04 3.65 2.92 1aiwA4 ASN 12 H -0.40 0.75 0.04 -0.55 8.53 8.37 1aiwA4 ASN 12 HA -0.24 0.08 0.50 -0.75 4.76 4.35 1aiwA4 ASN 12 HB2 -0.12 -0.12 0.08 -0.04 2.88 2.69 1aiwA4 ASN 12 HB3 -0.09 -0.00 0.13 -0.04 2.79 2.79 1aiwA4 ASN 12 HD21 -0.10 -0.04 0.03 -0.04 7.03 6.88 1aiwA4 ASN 12 HD22 -0.08 -0.18 0.13 -0.04 7.74 7.57 1aiwA4 TRP 13 H -0.50 0.58 -0.24 -0.55 7.97 7.26 1aiwA4 TRP 13 HA 0.03 -0.01 0.17 -0.75 4.62 4.06 1aiwA4 TRP 13 HB2 -0.02 -0.02 -0.10 -0.04 3.23 3.06 1aiwA4 TRP 13 HB3 -0.07 0.10 0.01 -0.04 3.23 3.23 1aiwA4 TRP 13 HD1 0.02 -0.01 -0.42 -0.04 7.22 6.77 1aiwA4 TRP 13 HE1 0.05 0.03 -0.07 -0.04 10.20 10.17 1aiwA4 TRP 13 HE3 0.20 -0.01 -0.19 -0.04 7.59 7.56 1aiwA4 TRP 13 HZ2 0.19 0.11 0.02 -0.04 7.44 7.73 1aiwA4 TRP 13 HZ3 0.53 -0.00 -0.17 -0.04 7.13 7.45 1aiwA4 TRP 13 HH2 0.43 0.09 -0.47 -0.04 7.19 7.19 1aiwA4 VAL 14 H 0.18 0.09 0.16 -0.55 8.24 8.11 1aiwA4 VAL 14 HA 0.07 0.14 0.60 -0.75 4.13 4.19 1aiwA4 VAL 14 HB -0.05 -0.09 0.22 -0.04 2.12 2.16 1aiwA4 VAL 14 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 1aiwA4 VAL 14 HG23 0.08 -0.01 0.08 -0.04 0.95 1.07 1aiwA4 SER 15 H -0.12 0.50 0.23 -0.55 8.46 8.52 1aiwA4 SER 15 HA 0.09 0.20 0.45 -0.75 4.49 4.47 1aiwA4 SER 15 HB2 0.05 0.19 -0.18 -0.04 3.95 3.96 1aiwA4 SER 15 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.79 1aiwA4 LYS 16 H 0.22 0.03 0.09 -0.55 8.42 8.21 1aiwA4 LYS 16 HA 0.24 0.04 0.69 -0.75 4.32 4.54 1aiwA4 LYS 16 HB2 0.09 0.15 -0.50 -0.04 1.87 1.57 1aiwA4 LYS 16 HB3 0.25 -0.31 0.02 -0.04 1.79 1.71 1aiwA4 LYS 16 HG2 0.18 -0.02 -0.17 -0.04 1.46 1.40 1aiwA4 LYS 16 HG3 0.10 0.19 -0.05 -0.04 1.46 1.66 1aiwA4 LYS 16 HD2 -0.16 -0.08 -0.15 -0.04 1.69 1.25 1aiwA4 LYS 16 HD3 -0.00 -0.11 -0.07 -0.04 1.68 1.45 1aiwA4 LYS 16 HE2 0.01 0.16 -0.01 -0.04 2.99 3.11 1aiwA4 LYS 16 HE3 -0.05 -0.05 0.00 -0.04 2.99 2.85 1aiwA4 ASP 17 H 0.33 -0.04 0.07 -0.55 8.40 8.22 1aiwA4 ASP 17 HA 0.22 0.09 0.33 -0.75 4.63 4.52 1aiwA4 ASP 17 HB2 0.19 0.20 -0.13 -0.04 2.71 2.94 1aiwA4 ASP 17 HB3 0.25 -0.05 -0.09 -0.04 2.70 2.76 1aiwA4 TRP 18 H 0.54 0.04 0.08 -0.55 7.97 8.09 1aiwA4 TRP 18 HA 0.05 0.16 0.33 -0.75 4.62 4.41 1aiwA4 TRP 18 HB2 0.06 -0.09 0.10 -0.04 3.23 3.26 1aiwA4 TRP 18 HB3 0.05 -0.23 -0.04 -0.04 3.23 2.96 1aiwA4 TRP 18 HD1 0.04 -0.01 -0.05 -0.04 7.22 7.16 1aiwA4 TRP 18 HE1 0.03 0.04 -0.03 -0.04 10.20 10.20 1aiwA4 TRP 18 HE3 0.03 -0.19 -0.34 -0.04 7.59 7.05 1aiwA4 TRP 18 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.40 1aiwA4 TRP 18 HZ3 0.02 0.05 -0.07 -0.04 7.13 7.08 1aiwA4 TRP 18 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1aiwA4 ALA 19 H 0.45 0.18 0.03 -0.55 8.40 8.52 1aiwA4 ALA 19 HA 0.17 0.19 0.68 -0.75 4.34 4.64 1aiwA4 ALA 19 HB3 0.10 0.03 0.11 -0.04 1.41 1.62 1aiwA4 GLY 20 H 0.36 -0.10 -0.13 -0.55 8.43 8.02 1aiwA4 GLY 20 HA2 0.07 0.10 0.26 -0.51 4.01 3.93 1aiwA4 GLY 20 HA3 0.21 0.16 0.64 -0.51 4.01 4.51 1aiwA4 GLY 21 H -0.02 0.12 0.12 -0.55 8.43 8.10 1aiwA4 GLY 21 HA2 -0.93 0.22 0.78 -0.51 4.01 3.57 1aiwA4 GLY 21 HA3 -0.89 -0.06 0.24 -0.51 4.01 2.79 1aiwA4 GLN 22 H -0.28 0.12 0.09 -0.55 8.47 7.86 1aiwA4 GLN 22 HA -0.06 0.12 0.42 -0.75 4.36 4.09 1aiwA4 GLN 22 HB2 -0.08 -0.06 0.16 -0.04 2.15 2.13 1aiwA4 GLN 22 HB3 -0.02 0.12 0.01 -0.04 2.02 2.09 1aiwA4 GLN 22 HG2 -0.06 0.05 0.03 -0.04 2.40 2.38 1aiwA4 GLN 22 HG3 -0.13 -0.06 0.04 -0.04 2.39 2.20 1aiwA4 GLN 22 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1aiwA4 GLN 22 HE22 -0.06 0.00 -0.00 -0.04 7.69 7.59 1aiwA4 PRO 23 HA 0.15 -0.16 -0.31 -0.51 4.44 3.61 1aiwA4 PRO 23 HB2 0.33 0.03 -0.14 -0.04 2.28 2.45 1aiwA4 PRO 23 HB3 0.29 0.03 -0.20 -0.04 2.02 2.10 1aiwA4 PRO 23 HG2 0.08 0.10 -0.05 -0.04 2.03 2.11 1aiwA4 PRO 23 HG3 0.09 0.07 -0.16 -0.04 2.03 1.99 1aiwA4 PRO 23 HD2 0.03 0.07 0.15 -0.04 3.68 3.89 1aiwA4 PRO 23 HD3 0.01 0.19 0.24 -0.04 3.65 4.06 1aiwA4 THR 24 H 0.18 0.38 0.53 -0.55 8.28 8.83 1aiwA4 THR 24 HA 0.31 0.12 0.66 -0.75 4.39 4.73 1aiwA4 THR 24 HB 0.07 -0.05 0.21 -0.04 4.32 4.51 1aiwA4 THR 24 HG23 0.12 0.04 -0.14 -0.04 1.22 1.19 1aiwA4 HIS 25 H -0.24 0.59 0.42 -0.55 8.41 8.63 1aiwA4 HIS 25 HA -1.71 0.12 0.57 -0.75 4.63 2.85 1aiwA4 HIS 25 HB2 -0.61 -0.04 -0.12 -0.04 3.26 2.45 1aiwA4 HIS 25 HB3 -0.36 0.12 -0.55 -0.04 3.20 2.38 1aiwA4 HIS 25 HD2 -1.31 -0.00 -0.48 -0.04 6.97 5.14 1aiwA4 HIS 25 HE1 -0.12 -0.15 -0.55 -0.04 7.75 6.89 1aiwA4 ASN 26 H -0.65 0.79 0.35 -0.55 8.53 8.47 1aiwA4 ASN 26 HA -0.39 0.01 0.88 -0.75 4.76 4.51 1aiwA4 ASN 26 HB2 0.12 0.03 0.07 -0.04 2.88 3.06 1aiwA4 ASN 26 HB3 -0.17 0.06 -0.02 -0.04 2.79 2.62 1aiwA4 ASN 26 HD21 0.21 0.49 -0.37 -0.04 7.03 7.32 1aiwA4 ASN 26 HD22 0.22 0.32 -0.44 -0.04 7.74 7.80 1aiwA4 GLU 27 H -0.36 0.12 0.10 -0.55 8.60 7.91 1aiwA4 GLU 27 HA -0.20 0.13 0.68 -0.75 4.29 4.15 1aiwA4 GLU 27 HB2 -0.12 -0.06 0.07 -0.04 2.09 1.94 1aiwA4 GLU 27 HB3 -0.03 0.14 -0.03 -0.04 1.99 2.03 1aiwA4 GLU 27 HG2 0.11 0.06 0.16 -0.04 2.34 2.63 1aiwA4 GLU 27 HG3 -0.12 -0.05 0.08 -0.04 2.34 2.21 1aiwA4 ALA 28 H 0.01 0.51 0.15 -0.55 8.40 8.52 1aiwA4 ALA 28 HA -0.06 0.00 -0.19 -0.75 4.34 3.34 1aiwA4 ALA 28 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1aiwA4 GLY 29 H -0.03 0.66 0.21 -0.55 8.43 8.73 1aiwA4 GLY 29 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1aiwA4 GLY 29 HA3 0.02 0.06 0.43 -0.51 4.01 4.01 1aiwA4 GLN 30 H -0.04 0.62 -0.47 -0.55 8.47 8.04 1aiwA4 GLN 30 HA 0.03 0.04 0.61 -0.75 4.36 4.28 1aiwA4 GLN 30 HB2 -0.07 -0.06 0.14 -0.04 2.15 2.12 1aiwA4 GLN 30 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1aiwA4 GLN 30 HG2 -0.04 0.17 -0.13 -0.04 2.40 2.35 1aiwA4 GLN 30 HG3 -0.09 -0.22 0.06 -0.04 2.39 2.10 1aiwA4 GLN 30 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1aiwA4 GLN 30 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1aiwA4 SER 31 H 0.07 0.10 0.26 -0.55 8.46 8.34 1aiwA4 SER 31 HA 0.20 0.18 0.81 -0.75 4.49 4.92 1aiwA4 SER 31 HB2 0.08 -0.05 0.09 -0.04 3.95 4.02 1aiwA4 SER 31 HB3 0.09 0.04 0.15 -0.04 3.93 4.17 1aiwA4 ILE 32 H 0.20 0.68 0.38 -0.55 8.25 8.96 1aiwA4 ILE 32 HA 0.13 0.16 0.52 -0.75 4.18 4.23 1aiwA4 ILE 32 HB 0.35 0.03 -0.32 -0.04 1.89 1.91 1aiwA4 ILE 32 HG12 0.08 0.08 0.01 -0.04 1.49 1.62 1aiwA4 ILE 32 HG13 0.12 0.15 -0.08 -0.04 1.21 1.36 1aiwA4 ILE 32 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.69 1aiwA4 ILE 32 HD13 0.25 -0.07 -0.32 -0.04 0.88 0.69 1aiwA4 VAL 33 H 0.07 0.85 0.33 -0.55 8.24 8.95 1aiwA4 VAL 33 HA 0.12 0.20 0.93 -0.75 4.13 4.63 1aiwA4 VAL 33 HB 0.04 0.16 -0.20 -0.04 2.12 2.08 1aiwA4 VAL 33 HG13 0.03 -0.07 -0.31 -0.04 0.97 0.58 1aiwA4 VAL 33 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 1aiwA4 TYR 34 H 0.17 0.63 0.24 -0.55 8.29 8.79 1aiwA4 TYR 34 HA -0.02 0.02 0.45 -0.75 4.56 4.26 1aiwA4 TYR 34 HB2 -0.22 0.10 0.10 -0.04 3.06 2.99 1aiwA4 TYR 34 HB3 -0.27 -0.00 -0.15 -0.04 2.98 2.51 1aiwA4 TYR 34 HD2 -0.28 0.01 -0.05 -0.04 7.15 6.79 1aiwA4 TYR 34 HE2 -0.21 0.03 -0.05 -0.04 6.85 6.58 1aiwA4 LYS 35 H -0.56 0.17 0.12 -0.55 8.42 7.58 1aiwA4 LYS 35 HA -0.27 -0.01 0.36 -0.75 4.32 3.65 1aiwA4 LYS 35 HB2 -0.61 0.05 -0.04 -0.04 1.87 1.23 1aiwA4 LYS 35 HB3 -0.28 0.06 0.10 -0.04 1.79 1.63 1aiwA4 LYS 35 HG2 -0.39 0.02 0.07 -0.04 1.46 1.12 1aiwA4 LYS 35 HG3 -1.36 -0.04 0.06 -0.04 1.46 0.08 1aiwA4 LYS 35 HD2 -0.45 0.03 -0.03 -0.04 1.69 1.20 1aiwA4 LYS 35 HD3 -0.24 0.02 -0.00 -0.04 1.68 1.42 1aiwA4 LYS 35 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.88 1aiwA4 LYS 35 HE3 -0.14 0.01 0.01 -0.04 2.99 2.82 1aiwA4 GLY 36 H -0.09 -0.03 -0.08 -0.55 8.43 7.69 1aiwA4 GLY 36 HA2 -0.03 -0.12 0.19 -0.51 4.01 3.53 1aiwA4 GLY 36 HA3 -0.05 0.10 0.35 -0.51 4.01 3.90 1aiwA4 ASN 37 H 0.03 0.53 -0.22 -0.55 8.53 8.33 1aiwA4 ASN 37 HA -0.07 -0.06 0.88 -0.75 4.76 4.75 1aiwA4 ASN 37 HB2 0.05 0.15 -0.01 -0.04 2.88 3.04 1aiwA4 ASN 37 HB3 -0.39 0.00 0.07 -0.04 2.79 2.43 1aiwA4 ASN 37 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 1aiwA4 ASN 37 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1aiwA4 LEU 38 H -0.17 0.73 0.39 -0.55 8.37 8.78 1aiwA4 LEU 38 HA 0.02 0.19 0.80 -0.75 4.35 4.60 1aiwA4 LEU 38 HB2 -0.04 -0.14 -0.04 -0.04 1.64 1.38 1aiwA4 LEU 38 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 1aiwA4 LEU 38 HG 0.01 0.14 -0.12 -0.04 1.64 1.63 1aiwA4 LEU 38 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1aiwA4 LEU 38 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.58 1aiwA4 TYR 39 H 0.16 0.84 0.46 -0.55 8.29 9.21 1aiwA4 TYR 39 HA 0.06 0.13 1.03 -0.75 4.56 5.02 1aiwA4 TYR 39 HB2 -0.19 0.06 -0.04 -0.04 3.06 2.85 1aiwA4 TYR 39 HB3 0.01 -0.08 0.00 -0.04 2.98 2.87 1aiwA4 TYR 39 HD2 -0.02 -0.01 -0.36 -0.04 7.15 6.72 1aiwA4 TYR 39 HE2 0.02 0.09 -0.20 -0.04 6.85 6.72 1aiwA4 THR 40 H 0.41 0.53 0.34 -0.55 8.28 9.02 1aiwA4 THR 40 HA 0.34 0.23 0.58 -0.75 4.39 4.78 1aiwA4 THR 40 HB 0.12 -0.02 -0.10 -0.04 4.32 4.28 1aiwA4 THR 40 HG23 0.06 0.05 -0.36 -0.04 1.22 0.93 1aiwA4 ALA 41 H 0.01 0.57 0.09 -0.55 8.40 8.53 1aiwA4 ALA 41 HA -0.66 0.20 0.76 -0.75 4.34 3.89 1aiwA4 ALA 41 HB3 -0.72 0.02 -0.22 -0.04 1.41 0.45 1aiwA4 ASN 42 H -0.70 0.57 0.23 -0.55 8.53 8.08 1aiwA4 ASN 42 HA -0.04 0.13 0.55 -0.75 4.76 4.65 1aiwA4 ASN 42 HB2 -1.06 -0.06 0.06 -0.04 2.88 1.78 1aiwA4 ASN 42 HB3 0.23 0.01 -0.03 -0.04 2.79 2.96 1aiwA4 ASN 42 HD21 0.05 0.05 -0.15 -0.04 7.03 6.94 1aiwA4 ASN 42 HD22 0.16 0.00 -0.06 -0.04 7.74 7.80 1aiwA4 TRP 43 H -0.51 0.03 -0.04 -0.55 7.97 6.90 1aiwA4 TRP 43 HA -0.02 0.18 0.79 -0.75 4.62 4.81 1aiwA4 TRP 43 HB2 -0.01 0.05 0.06 -0.04 3.23 3.29 1aiwA4 TRP 43 HB3 -0.03 0.11 -0.05 -0.04 3.23 3.21 1aiwA4 TRP 43 HD1 -0.02 0.12 0.15 -0.04 7.22 7.43 1aiwA4 TRP 43 HE1 -0.06 0.03 0.08 -0.04 10.20 10.21 1aiwA4 TRP 43 HE3 -0.04 0.11 -0.22 -0.04 7.59 7.40 1aiwA4 TRP 43 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.40 1aiwA4 TRP 43 HZ3 -0.02 0.06 -0.02 -0.04 7.13 7.11 1aiwA4 TRP 43 HH2 -0.01 -0.01 0.05 -0.04 7.19 7.18 1aiwA4 TYR 44 H -0.13 0.26 0.12 -0.55 8.29 7.99 1aiwA4 TYR 44 HA -0.02 0.16 0.63 -0.75 4.56 4.58 1aiwA4 TYR 44 HB2 0.10 0.01 -0.27 -0.04 3.06 2.86 1aiwA4 TYR 44 HB3 0.10 -0.01 0.09 -0.04 2.98 3.12 1aiwA4 TYR 44 HD2 -0.08 -0.00 -0.11 -0.04 7.15 6.91 1aiwA4 TYR 44 HE2 -0.33 0.03 -0.07 -0.04 6.85 6.44 1aiwA4 THR 45 H -0.40 0.64 0.30 -0.55 8.28 8.27 1aiwA4 THR 45 HA -0.17 0.09 0.59 -0.75 4.39 4.15 1aiwA4 THR 45 HB -0.70 0.09 0.01 -0.04 4.32 3.67 1aiwA4 THR 45 HG23 -1.68 0.02 -0.09 -0.04 1.22 -0.57 1aiwA4 ALA 46 H -0.14 0.09 0.21 -0.55 8.40 8.01 1aiwA4 ALA 46 HA -1.38 0.12 0.70 -0.75 4.34 3.03 1aiwA4 ALA 46 HB3 -0.20 0.07 0.15 -0.04 1.41 1.39 1aiwA4 SER 47 H 0.14 -0.06 0.11 -0.55 8.46 8.10 1aiwA4 SER 47 HA 0.21 0.13 0.63 -0.75 4.49 4.70 1aiwA4 SER 47 HB2 0.35 0.02 0.03 -0.04 3.95 4.31 1aiwA4 SER 47 HB3 0.13 0.01 0.12 -0.04 3.93 4.15 1aiwA4 VAL 48 H -0.06 0.08 0.10 -0.55 8.24 7.82 1aiwA4 VAL 48 HA -1.00 0.12 0.29 -0.75 4.13 2.79 1aiwA4 VAL 48 HB -0.56 0.00 0.10 -0.04 2.12 1.62 1aiwA4 VAL 48 HG13 -0.33 -0.00 -0.06 -0.04 0.97 0.53 1aiwA4 VAL 48 HG23 -1.75 0.04 -0.05 -0.04 0.95 -0.86 1aiwA4 PRO 49 HA -2.92 -0.05 0.34 -0.51 4.44 1.31 1aiwA4 PRO 49 HB2 -1.37 0.02 -0.05 -0.04 2.28 0.84 1aiwA4 PRO 49 HB3 -1.44 -0.01 -0.11 -0.04 2.02 0.42 1aiwA4 PRO 49 HG2 -0.60 0.10 -0.13 -0.04 2.03 1.36 1aiwA4 PRO 49 HG3 -1.55 0.04 -0.10 -0.04 2.03 0.39 1aiwA4 PRO 49 HD2 -1.57 0.07 0.13 -0.04 3.68 2.27 1aiwA4 PRO 49 HD3 -0.72 0.18 0.08 -0.04 3.65 3.15 1aiwA4 GLY 50 H -0.76 0.06 0.07 -0.55 8.43 7.25 1aiwA4 GLY 50 HA2 -0.05 -0.04 0.12 -0.51 4.01 3.53 1aiwA4 GLY 50 HA3 -0.26 0.11 0.31 -0.51 4.01 3.67 1aiwA4 SER 51 H -0.26 0.42 -0.11 -0.55 8.46 7.97 1aiwA4 SER 51 HA -0.14 0.08 0.29 -0.75 4.49 3.97 1aiwA4 SER 51 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.88 1aiwA4 SER 51 HB3 -0.17 0.08 0.08 -0.04 3.93 3.87 1aiwA4 ASP 52 H 0.07 -0.11 0.02 -0.55 8.40 7.83 1aiwA4 ASP 52 HA 0.04 0.22 0.70 -0.75 4.63 4.84 1aiwA4 ASP 52 HB2 0.08 -0.06 -0.01 -0.04 2.71 2.67 1aiwA4 ASP 52 HB3 0.06 0.02 0.00 -0.04 2.70 2.74 1aiwA4 SER 53 H 0.12 0.15 0.21 -0.55 8.46 8.41 1aiwA4 SER 53 HA 0.09 0.20 0.56 -0.75 4.49 4.58 1aiwA4 SER 53 HB2 0.13 0.16 -0.28 -0.04 3.95 3.92 1aiwA4 SER 53 HB3 0.15 -0.01 -0.13 -0.04 3.93 3.91 1aiwA4 SER 54 H -0.16 0.24 0.15 -0.55 8.46 8.15 1aiwA4 SER 54 HA -1.75 0.04 0.32 -0.75 4.49 2.35 1aiwA4 SER 54 HB2 -1.85 -0.08 0.18 -0.04 3.95 2.17 1aiwA4 SER 54 HB3 -0.56 0.03 -0.04 -0.04 3.93 3.32 1aiwA4 TRP 55 H 0.02 0.09 -0.49 -0.55 7.97 7.04 1aiwA4 TRP 55 HA -0.14 0.32 0.86 -0.75 4.62 4.91 1aiwA4 TRP 55 HB2 -0.11 -0.06 -0.06 -0.04 3.23 2.96 1aiwA4 TRP 55 HB3 -0.02 0.06 -0.05 -0.04 3.23 3.17 1aiwA4 TRP 55 HD1 -0.18 0.20 0.02 -0.04 7.22 7.23 1aiwA4 TRP 55 HE1 -0.13 0.11 -0.29 -0.04 10.20 9.85 1aiwA4 TRP 55 HE3 0.02 0.08 -0.40 -0.04 7.59 7.24 1aiwA4 TRP 55 HZ2 0.18 0.11 -0.23 -0.04 7.44 7.46 1aiwA4 TRP 55 HZ3 0.06 0.07 -0.30 -0.04 7.13 6.92 1aiwA4 TRP 55 HH2 0.28 -0.00 -0.16 -0.04 7.19 7.27 1aiwA4 THR 56 H 0.41 0.50 0.26 -0.55 8.28 8.90 1aiwA4 THR 56 HA 0.17 0.06 0.58 -0.75 4.39 4.44 1aiwA4 THR 56 HB 0.08 -0.04 -0.36 -0.04 4.32 3.96 1aiwA4 THR 56 HG23 0.09 0.04 -0.19 -0.04 1.22 1.11 1aiwA4 GLN 57 H 0.10 0.15 0.11 -0.55 8.47 8.28 1aiwA4 GLN 57 HA -0.41 0.14 0.83 -0.75 4.36 4.16 1aiwA4 GLN 57 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.10 1aiwA4 GLN 57 HB3 -0.08 -0.00 0.10 -0.04 2.02 1.99 1aiwA4 GLN 57 HG2 -0.33 -0.10 0.05 -0.04 2.40 1.99 1aiwA4 GLN 57 HG3 -1.08 0.06 0.05 -0.04 2.39 1.38 1aiwA4 GLN 57 HE21 -0.06 0.01 -0.05 -0.04 6.97 6.83 1aiwA4 GLN 57 HE22 -0.11 -0.04 -0.09 -0.04 7.69 7.40 1aiwA4 VAL 58 H -0.17 0.59 0.29 -0.55 8.24 8.40 1aiwA4 VAL 58 HA -0.03 0.16 0.77 -0.75 4.13 4.29 1aiwA4 VAL 58 HB -0.01 -0.02 -0.05 -0.04 2.12 2.00 1aiwA4 VAL 58 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 1aiwA4 VAL 58 HG23 0.02 0.00 -0.35 -0.04 0.95 0.58 1aiwA4 GLY 59 H -0.17 0.34 0.25 -0.55 8.43 8.30 1aiwA4 GLY 59 HA2 -0.07 0.07 0.24 -0.51 4.01 3.74 1aiwA4 GLY 59 HA3 -0.05 0.16 0.58 -0.51 4.01 4.18 1aiwA4 SER 60 H -0.05 0.26 0.06 -0.55 8.46 8.19 1aiwA4 SER 60 HA -0.07 0.13 0.95 -0.75 4.49 4.75 1aiwA4 SER 60 HB2 -0.03 0.02 0.21 -0.04 3.95 4.10 1aiwA4 SER 60 HB3 -0.04 0.06 0.15 -0.04 3.93 4.06 1aiwA4 CYS 61 H -0.05 0.12 -0.12 -0.55 8.50 7.90 1aiwA4 CYS 61 HA -0.02 0.07 0.25 -0.75 4.58 4.13 1aiwA4 CYS 61 HB2 -0.01 0.05 -0.22 -0.04 2.97 2.75 1aiwA4 CYS 61 HB3 -0.01 0.04 -0.09 -0.04 2.97 2.87 1aiwA4 ASN 62 H -0.02 0.03 -0.35 -0.55 8.53 7.64 1aiwA4 ASN 62 HA -0.01 0.17 0.32 -0.75 4.76 4.48 1aiwA4 ASN 62 HB2 -0.01 -0.10 -0.29 -0.04 2.88 2.44 1aiwA4 ASN 62 HB3 -0.01 -0.00 0.03 -0.04 2.79 2.77 1aiwA4 ASN 62 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.97 1aiwA4 ASN 62 HD22 -0.01 0.53 0.13 -0.04 7.74 8.35