============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 1 1.040 -4.521 19.385 46.665 -99.200 -91.000 TRP6 1 1.020 -3.402 17.557 45.672 -99.200 -91.000 TYR 8 0.840 6.477 16.624 44.823 -99.200 -91.000 HIS 13 0.900 0.217 14.860 38.267 -99.200 -91.000 TRP 36 1.040 12.886 -3.884 7.896 -99.200 -91.000 TRP6 36 1.020 12.323 -3.135 5.711 -99.200 -91.000 TRP 40 1.040 15.479 -9.849 6.168 -99.200 -91.000 TRP6 40 1.020 16.406 -8.929 4.216 -99.200 -91.000 TRP 42 1.040 6.179 -12.923 1.320 -99.200 -91.000 TRP6 42 1.020 7.018 -11.933 -0.649 -99.200 -91.000 PHE 43 1.000 11.113 -8.880 -0.411 -99.200 -91.000 TRP 48 1.040 14.896 -22.712 2.550 -99.200 -91.000 TRP6 48 1.020 12.974 -23.990 3.054 -99.200 -91.000 TRP 50 1.040 14.053 -19.235 -7.648 -99.200 -91.000 TRP6 50 1.020 12.381 -19.485 -9.304 -99.200 -91.000 TYR 51 0.840 19.646 -23.192 -2.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gwoA1 TRP 2 HA 0.02 -0.09 0.21 -0.75 4.62 4.01 3gwoA1 TRP 2 HB2 0.03 0.01 -0.01 -0.04 3.23 3.22 3gwoA1 TRP 2 HB3 0.03 -0.08 -0.01 -0.04 3.23 3.13 3gwoA1 TRP 2 HD1 0.02 0.00 0.04 -0.04 7.22 7.24 3gwoA1 TRP 2 HE1 0.02 0.02 0.01 -0.04 10.20 10.21 3gwoA1 TRP 2 HE3 0.06 -0.03 -0.09 -0.04 7.59 7.49 3gwoA1 TRP 2 HZ2 0.03 0.02 0.00 -0.04 7.44 7.45 3gwoA1 TRP 2 HZ3 0.08 -0.00 -0.01 -0.04 7.13 7.15 3gwoA1 TRP 2 HH2 0.06 0.02 -0.00 -0.04 7.19 7.22 3gwoA1 ASP 3 H 0.12 0.05 0.11 -0.55 8.40 8.13 3gwoA1 ASP 3 HA 0.09 0.15 0.47 -0.75 4.63 4.58 3gwoA1 ASP 3 HB2 0.03 0.11 0.16 -0.04 2.71 2.97 3gwoA1 ASP 3 HB3 0.03 -0.12 0.10 -0.04 2.70 2.67 3gwoA1 ARG 4 H 0.06 0.18 0.19 -0.55 8.46 8.33 3gwoA1 ARG 4 HA 0.08 0.16 0.44 -0.75 4.34 4.26 3gwoA1 ARG 4 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 3gwoA1 ARG 4 HB3 0.04 -0.05 0.12 -0.04 1.80 1.87 3gwoA1 ARG 4 HG2 0.05 -0.03 -0.23 -0.04 1.67 1.42 3gwoA1 ARG 4 HG3 0.04 0.05 0.02 -0.04 1.67 1.74 3gwoA1 ARG 4 HD2 0.03 0.04 0.00 -0.04 3.22 3.25 3gwoA1 ARG 4 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 3gwoA1 GLU 5 H 0.04 0.12 -0.03 -0.55 8.60 8.19 3gwoA1 GLU 5 HA 0.05 0.11 0.48 -0.75 4.29 4.17 3gwoA1 GLU 5 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 3gwoA1 GLU 5 HB3 0.00 0.06 -0.08 -0.04 1.99 1.93 3gwoA1 GLU 5 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 3gwoA1 GLU 5 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 3gwoA1 ILE 6 H 0.07 0.08 -0.35 -0.55 8.25 7.50 3gwoA1 ILE 6 HA 0.11 0.06 0.33 -0.75 4.18 3.93 3gwoA1 ILE 6 HB 0.18 0.14 0.04 -0.04 1.89 2.20 3gwoA1 ILE 6 HG12 -0.09 0.04 0.00 -0.04 1.49 1.40 3gwoA1 ILE 6 HG13 -0.02 -0.12 0.03 -0.04 1.21 1.06 3gwoA1 ILE 6 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 3gwoA1 ILE 6 HD13 -0.25 -0.01 0.04 -0.04 0.88 0.62 3gwoA1 ASN 7 H 0.17 0.57 -0.11 -0.55 8.53 8.61 3gwoA1 ASN 7 HA 0.22 0.02 0.43 -0.75 4.76 4.67 3gwoA1 ASN 7 HB2 0.11 0.05 0.12 -0.04 2.88 3.12 3gwoA1 ASN 7 HB3 0.09 -0.03 0.01 -0.04 2.79 2.82 3gwoA1 ASN 7 HD21 0.12 0.28 -0.04 -0.04 7.03 7.34 3gwoA1 ASN 7 HD22 0.09 -0.15 -0.13 -0.04 7.74 7.50 3gwoA1 ASN 8 H 0.11 0.57 -0.21 -0.55 8.53 8.46 3gwoA1 ASN 8 HA 0.06 0.04 0.42 -0.75 4.76 4.52 3gwoA1 ASN 8 HB2 0.09 0.08 0.18 -0.04 2.88 3.19 3gwoA1 ASN 8 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 3gwoA1 ASN 8 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 3gwoA1 ASN 8 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.63 3gwoA1 TYR 9 H 0.21 0.43 -0.22 -0.55 8.29 8.16 3gwoA1 TYR 9 HA 0.02 0.03 0.50 -0.75 4.56 4.35 3gwoA1 TYR 9 HB2 0.01 0.02 0.13 -0.04 3.06 3.19 3gwoA1 TYR 9 HB3 0.03 0.10 0.24 -0.04 2.98 3.31 3gwoA1 TYR 9 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 3gwoA1 TYR 9 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 3gwoA1 THR 10 H 0.17 0.69 0.05 -0.55 8.28 8.64 3gwoA1 THR 10 HA -0.25 -0.02 0.21 -0.75 4.39 3.58 3gwoA1 THR 10 HB 0.19 -0.04 0.08 -0.04 4.32 4.51 3gwoA1 THR 10 HG23 0.42 0.04 0.05 -0.04 1.22 1.69 3gwoA1 SER 11 H 0.05 0.44 -0.43 -0.55 8.46 7.98 3gwoA1 SER 11 HA 0.09 0.00 0.36 -0.75 4.49 4.19 3gwoA1 SER 11 HB2 0.04 0.10 0.16 -0.04 3.95 4.21 3gwoA1 SER 11 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 3gwoA1 LEU 12 H -0.04 0.51 -0.12 -0.55 8.37 8.18 3gwoA1 LEU 12 HA -0.02 0.02 0.56 -0.75 4.35 4.15 3gwoA1 LEU 12 HB2 -0.02 0.04 0.17 -0.04 1.64 1.79 3gwoA1 LEU 12 HB3 -0.12 0.12 0.22 -0.04 1.64 1.82 3gwoA1 LEU 12 HG -0.07 -0.04 -0.35 -0.04 1.64 1.14 3gwoA1 LEU 12 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3gwoA1 LEU 12 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3gwoA1 ILE 13 H -0.29 0.61 -0.03 -0.55 8.25 7.99 3gwoA1 ILE 13 HA -0.15 0.02 0.39 -0.75 4.18 3.68 3gwoA1 ILE 13 HB -0.43 0.03 0.10 -0.04 1.89 1.54 3gwoA1 ILE 13 HG12 -0.73 0.22 0.11 -0.04 1.49 1.04 3gwoA1 ILE 13 HG13 -0.70 -0.03 0.01 -0.04 1.21 0.45 3gwoA1 ILE 13 HG23 -0.15 -0.01 -0.02 -0.04 0.93 0.71 3gwoA1 ILE 13 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 3gwoA1 HIS 14 H -0.18 0.64 -0.09 -0.55 8.41 8.23 3gwoA1 HIS 14 HA -0.03 -0.02 0.40 -0.75 4.63 4.23 3gwoA1 HIS 14 HB2 -0.03 0.15 0.19 -0.04 3.26 3.52 3gwoA1 HIS 14 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.09 3gwoA1 HIS 14 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.91 3gwoA1 HIS 14 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 3gwoA1 SER 15 H 0.04 0.59 -0.15 -0.55 8.46 8.39 3gwoA1 SER 15 HA 0.02 -0.03 0.40 -0.75 4.49 4.13 3gwoA1 SER 15 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 3gwoA1 SER 15 HB3 0.02 0.17 0.22 -0.04 3.93 4.30 3gwoA1 LEU 16 H -0.02 0.64 -0.13 -0.55 8.37 8.31 3gwoA1 LEU 16 HA -0.01 0.00 0.38 -0.75 4.35 3.97 3gwoA1 LEU 16 HB2 -0.04 0.11 0.17 -0.04 1.64 1.84 3gwoA1 LEU 16 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 3gwoA1 LEU 16 HG -0.03 0.12 0.06 -0.04 1.64 1.75 3gwoA1 LEU 16 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 3gwoA1 LEU 16 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3gwoA1 ILE 17 H -0.01 0.68 -0.03 -0.55 8.25 8.33 3gwoA1 ILE 17 HA -0.00 0.02 0.47 -0.75 4.18 3.91 3gwoA1 ILE 17 HB 0.02 0.10 0.16 -0.04 1.89 2.13 3gwoA1 ILE 17 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 3gwoA1 ILE 17 HG13 -0.03 0.02 0.04 -0.04 1.21 1.20 3gwoA1 ILE 17 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 3gwoA1 ILE 17 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 3gwoA1 GLU 18 H 0.03 0.70 -0.03 -0.55 8.60 8.76 3gwoA1 GLU 18 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 3gwoA1 GLU 19 H 0.00 0.52 -0.23 -0.55 8.60 8.35 3gwoA1 GLU 19 HA -0.00 -0.01 0.47 -0.75 4.29 4.00 3gwoA1 GLU 19 HB2 -0.00 0.13 0.18 -0.04 2.09 2.36 3gwoA1 GLU 19 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 3gwoA1 GLU 19 HG2 -0.00 -0.10 0.06 -0.04 2.34 2.26 3gwoA1 GLU 19 HG3 0.00 0.62 0.22 -0.04 2.34 3.14 3gwoA1 SER 20 H 0.00 0.51 -0.10 -0.55 8.46 8.33 3gwoA1 SER 20 HA -0.00 -0.01 0.48 -0.75 4.49 4.21 3gwoA1 SER 20 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 3gwoA1 SER 20 HB3 0.00 0.12 0.23 -0.04 3.93 4.25 3gwoA1 GLN 21 H 0.00 0.66 -0.10 -0.55 8.47 8.49 3gwoA1 GLN 21 HA 0.00 -0.00 0.49 -0.75 4.36 4.09 3gwoA1 GLN 21 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 3gwoA1 GLN 21 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.92 3gwoA1 GLN 21 HG2 0.01 0.15 0.01 -0.04 2.40 2.53 3gwoA1 GLN 21 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 3gwoA1 GLN 21 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3gwoA1 GLN 21 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 3gwoA1 ASN 22 H 0.00 0.85 0.08 -0.55 8.53 8.91 3gwoA1 ASN 22 HA -0.00 -0.02 0.60 -0.75 4.76 4.59 3gwoA1 ASN 22 HB2 -0.00 0.12 0.22 -0.04 2.88 3.18 3gwoA1 ASN 22 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.73 3gwoA1 ASN 22 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 3gwoA1 ASN 22 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 3gwoA1 GLN 23 H -0.00 0.65 -0.14 -0.55 8.47 8.44 3gwoA1 GLN 23 HA -0.00 -0.01 0.42 -0.75 4.36 4.01 3gwoA1 GLN 23 HB2 -0.00 0.05 0.14 -0.04 2.15 2.29 3gwoA1 GLN 23 HB3 -0.00 0.14 0.18 -0.04 2.02 2.30 3gwoA1 GLN 23 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.28 3gwoA1 GLN 23 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 3gwoA1 GLN 23 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3gwoA1 GLN 23 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 3gwoA1 GLN 24 H 0.00 0.58 -0.06 -0.55 8.47 8.45 3gwoA1 GLN 24 HA 0.00 0.00 0.54 -0.75 4.36 4.15 3gwoA1 GLN 24 HB2 0.00 0.10 0.20 -0.04 2.15 2.41 3gwoA1 GLN 24 HB3 0.00 -0.06 0.04 -0.04 2.02 1.97 3gwoA1 GLN 24 HG2 0.00 0.19 0.13 -0.04 2.40 2.68 3gwoA1 GLN 24 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 3gwoA1 GLN 24 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 3gwoA1 GLN 24 HE22 0.00 0.03 0.01 -0.04 7.69 7.68 3gwoA1 GLU 25 H 0.00 0.66 -0.11 -0.55 8.60 8.61 3gwoA1 GLU 25 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 3gwoA1 GLU 25 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 3gwoA1 GLU 25 HB3 0.00 0.14 0.23 -0.04 1.99 2.32 3gwoA1 LYS 26 H -0.00 0.68 -0.05 -0.55 8.42 8.49 3gwoA1 LYS 26 HA -0.00 -0.01 0.49 -0.75 4.32 4.05 3gwoA1 LYS 26 HB2 -0.00 0.12 0.21 -0.04 1.87 2.15 3gwoA1 LYS 26 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 3gwoA1 LYS 26 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 3gwoA1 LYS 26 HG3 -0.00 0.17 0.09 -0.04 1.46 1.67 3gwoA1 ASN 27 H -0.00 0.64 -0.12 -0.55 8.53 8.51 3gwoA1 ASN 27 HA -0.00 -0.01 0.40 -0.75 4.76 4.39 3gwoA1 ASN 27 HB2 0.00 0.13 0.22 -0.04 2.88 3.20 3gwoA1 ASN 27 HB3 0.00 -0.06 0.05 -0.04 2.79 2.73 3gwoA1 ASN 27 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 3gwoA1 ASN 27 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 3gwoA1 GLU 28 H 0.00 0.56 -0.18 -0.55 8.60 8.44 3gwoA1 GLU 28 HA 0.01 -0.01 0.44 -0.75 4.29 3.97 3gwoA1 GLU 28 HB2 0.01 0.11 0.17 -0.04 2.09 2.33 3gwoA1 GLU 28 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 3gwoA1 GLU 28 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 3gwoA1 GLU 28 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 3gwoA1 GLN 29 H 0.00 0.63 -0.05 -0.55 8.47 8.51 3gwoA1 GLN 29 HA 0.01 -0.01 0.45 -0.75 4.36 4.06 3gwoA1 GLN 29 HB2 0.00 0.11 0.20 -0.04 2.15 2.42 3gwoA1 GLN 29 HB3 0.01 -0.06 0.09 -0.04 2.02 2.01 3gwoA1 GLN 29 HG2 0.00 0.18 0.10 -0.04 2.40 2.64 3gwoA1 GLN 29 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 3gwoA1 GLN 29 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 3gwoA1 GLN 29 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 3gwoA1 GLU 30 H 0.00 0.61 -0.21 -0.55 8.60 8.46 3gwoA1 GLU 30 HA 0.00 -0.00 0.47 -0.75 4.29 4.00 3gwoA1 GLU 30 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 3gwoA1 GLU 30 HB3 -0.00 0.10 0.16 -0.04 1.99 2.20 3gwoA1 GLU 30 HG2 -0.02 -0.00 0.00 -0.04 2.34 2.28 3gwoA1 GLU 30 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 3gwoA1 LEU 31 H 0.01 0.72 0.00 -0.55 8.37 8.55 3gwoA1 LEU 31 HA 0.02 -0.01 0.55 -0.75 4.35 4.16 3gwoA1 LEU 31 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 3gwoA1 LEU 31 HB3 0.02 -0.07 0.04 -0.04 1.64 1.60 3gwoA1 LEU 31 HG 0.01 0.05 0.10 -0.04 1.64 1.75 3gwoA1 LEU 31 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 3gwoA1 LEU 31 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 3gwoA1 LEU 32 H 0.02 0.56 -0.18 -0.55 8.37 8.23 3gwoA1 LEU 32 HA 0.04 0.01 0.50 -0.75 4.35 4.14 3gwoA1 LEU 32 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 3gwoA1 LEU 32 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 3gwoA1 LEU 32 HG 0.02 0.10 0.08 -0.04 1.64 1.79 3gwoA1 LEU 32 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 3gwoA1 LEU 32 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 3gwoA1 GLU 33 H 0.03 0.55 -0.07 -0.55 8.60 8.56 3gwoA1 GLU 33 HA 0.07 -0.01 0.52 -0.75 4.29 4.12 3gwoA1 GLU 33 HB2 0.02 0.16 0.24 -0.04 2.09 2.46 3gwoA1 GLU 33 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 3gwoA1 GLU 33 HG2 0.03 -0.06 0.07 -0.04 2.34 2.35 3gwoA1 GLU 33 HG3 0.02 0.15 0.08 -0.04 2.34 2.54 3gwoA1 LEU 34 H 0.05 0.69 -0.05 -0.55 8.37 8.51 3gwoA1 LEU 34 HA 0.16 -0.01 0.56 -0.75 4.35 4.30 3gwoA1 LEU 34 HB2 0.05 0.14 0.20 -0.04 1.64 2.00 3gwoA1 LEU 34 HB3 0.09 -0.06 0.07 -0.04 1.64 1.69 3gwoA1 LEU 34 HG 0.01 0.19 0.10 -0.04 1.64 1.90 3gwoA1 LEU 34 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3gwoA1 LEU 34 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3gwoA1 ASP 35 H 0.08 0.52 -0.23 -0.55 8.40 8.22 3gwoA1 ASP 35 HA 0.09 -0.01 0.53 -0.75 4.63 4.49 3gwoA1 ASP 35 HB2 0.05 0.08 0.17 -0.04 2.71 2.97 3gwoA1 ASP 35 HB3 0.06 0.16 0.19 -0.04 2.70 3.07 3gwoA1 LYS 36 H 0.11 0.52 -0.08 -0.55 8.42 8.41 3gwoA1 LYS 36 HA 0.09 -0.01 0.40 -0.75 4.32 4.04 3gwoA1 LYS 36 HB2 0.14 0.19 0.20 -0.04 1.87 2.36 3gwoA1 LYS 36 HB3 0.12 -0.07 0.04 -0.04 1.79 1.84 3gwoA1 LYS 36 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 3gwoA1 LYS 36 HG3 0.07 0.21 0.12 -0.04 1.46 1.82 3gwoA1 LYS 36 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 3gwoA1 LYS 36 HD3 0.06 -0.03 0.02 -0.04 1.68 1.70 3gwoA1 LYS 36 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 3gwoA1 LYS 36 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3gwoA1 TRP 37 H 0.31 0.50 -0.18 -0.55 7.97 8.06 3gwoA1 TRP 37 HA 0.09 0.00 0.55 -0.75 4.62 4.51 3gwoA1 TRP 37 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 3gwoA1 TRP 37 HB3 0.02 0.11 0.20 -0.04 3.23 3.52 3gwoA1 TRP 37 HD1 -0.07 0.02 -0.06 -0.04 7.22 7.06 3gwoA1 TRP 37 HE1 -0.27 -0.00 -0.02 -0.04 10.20 9.87 3gwoA1 TRP 37 HE3 0.06 0.02 0.04 -0.04 7.59 7.67 3gwoA1 TRP 37 HZ2 -0.09 0.01 -0.00 -0.04 7.44 7.32 3gwoA1 TRP 37 HZ3 0.07 0.01 0.01 -0.04 7.13 7.17 3gwoA1 TRP 37 HH2 0.04 0.01 -0.00 -0.04 7.19 7.19 3gwoA1 ALA 38 H 0.20 0.75 0.02 -0.55 8.40 8.82 3gwoA1 ALA 38 HA 0.05 -0.02 0.56 -0.75 4.34 4.17 3gwoA1 ALA 38 HB3 0.10 0.04 0.15 -0.04 1.41 1.66 3gwoA1 SER 39 H 0.07 0.60 -0.16 -0.55 8.46 8.43 3gwoA1 SER 39 HA 0.07 -0.01 0.46 -0.75 4.49 4.25 3gwoA1 SER 39 HB2 0.06 0.14 0.20 -0.04 3.95 4.30 3gwoA1 SER 39 HB3 0.05 -0.06 0.01 -0.04 3.93 3.89 3gwoA1 LEU 40 H 0.01 0.61 -0.09 -0.55 8.37 8.35 3gwoA1 LEU 40 HA 0.09 0.00 0.52 -0.75 4.35 4.21 3gwoA1 LEU 40 HB2 0.01 0.03 0.17 -0.04 1.64 1.81 3gwoA1 LEU 40 HB3 -0.32 0.13 0.23 -0.04 1.64 1.64 3gwoA1 LEU 40 HG 0.22 -0.06 0.04 -0.04 1.64 1.81 3gwoA1 LEU 40 HD13 0.16 -0.01 0.02 -0.04 0.93 1.06 3gwoA1 LEU 40 HD23 -0.36 -0.00 -0.20 -0.04 0.89 0.28 3gwoA1 TRP 41 H -0.10 0.66 -0.06 -0.55 7.97 7.92 3gwoA1 TRP 41 HA -0.09 -0.01 0.48 -0.75 4.62 4.24 3gwoA1 TRP 41 HB2 -0.61 0.04 0.14 -0.04 3.23 2.75 3gwoA1 TRP 41 HB3 -0.22 0.10 0.21 -0.04 3.23 3.29 3gwoA1 TRP 41 HD1 -0.04 0.02 -0.05 -0.04 7.22 7.11 3gwoA1 TRP 41 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 3gwoA1 TRP 41 HE3 -0.34 0.01 0.03 -0.04 7.59 7.25 3gwoA1 TRP 41 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 3gwoA1 TRP 41 HZ3 -0.17 0.00 0.00 -0.04 7.13 6.93 3gwoA1 TRP 41 HH2 -0.04 0.00 -0.00 -0.04 7.19 7.11 3gwoA1 ASN 42 H 0.12 0.70 -0.08 -0.55 8.53 8.73 3gwoA1 ASN 42 HA -0.09 -0.03 0.36 -0.75 4.76 4.25 3gwoA1 ASN 42 HB2 0.06 0.05 0.14 -0.04 2.88 3.09 3gwoA1 ASN 42 HB3 0.07 0.11 0.18 -0.04 2.79 3.11 3gwoA1 ASN 42 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 3gwoA1 ASN 42 HD22 0.05 0.06 -0.05 -0.04 7.74 7.76 3gwoA1 TRP 43 H 0.20 0.55 -0.25 -0.55 7.97 7.93 3gwoA1 TRP 43 HA -0.09 -0.02 0.47 -0.75 4.62 4.22 3gwoA1 TRP 43 HB2 -0.08 0.03 0.16 -0.04 3.23 3.29 3gwoA1 TRP 43 HB3 -0.14 0.16 0.22 -0.04 3.23 3.42 3gwoA1 TRP 43 HD1 -0.08 -0.01 0.04 -0.04 7.22 7.14 3gwoA1 TRP 43 HE1 -0.09 -0.01 0.01 -0.04 10.20 10.07 3gwoA1 TRP 43 HE3 -1.04 0.08 -0.09 -0.04 7.59 6.50 3gwoA1 TRP 43 HZ2 -0.15 -0.00 -0.01 -0.04 7.44 7.24 3gwoA1 TRP 43 HZ3 -1.37 -0.01 -0.03 -0.04 7.13 5.69 3gwoA1 TRP 43 HH2 -0.30 -0.00 -0.02 -0.04 7.19 6.84 3gwoA1 PHE 44 H 0.24 0.52 -0.06 -0.55 8.34 8.49 3gwoA1 PHE 44 HA -0.55 -0.00 0.48 -0.75 4.62 3.80 3gwoA1 PHE 44 HB2 -0.41 0.16 0.23 -0.04 3.15 3.09 3gwoA1 PHE 44 HB3 -0.42 -0.05 0.02 -0.04 3.06 2.58 3gwoA1 PHE 44 HD2 0.01 0.12 0.03 -0.04 7.28 7.40 3gwoA1 PHE 44 HE2 0.12 -0.02 -0.00 -0.04 7.38 7.44 3gwoA1 PHE 44 HZ 0.15 -0.02 -0.00 -0.04 7.32 7.42 3gwoA1 ASN 45 H -0.34 0.58 -0.10 -0.55 8.53 8.12 3gwoA1 ASN 45 HA -0.28 -0.00 0.37 -0.75 4.76 4.09 3gwoA1 ASN 45 HB2 -0.32 0.10 0.19 -0.04 2.88 2.80 3gwoA1 ASN 45 HB3 -0.20 -0.04 -0.02 -0.04 2.79 2.49 3gwoA1 ASN 45 HD21 -0.91 -0.05 -0.02 -0.04 7.03 6.01 3gwoA1 ASN 45 HD22 -0.93 0.06 -0.15 -0.04 7.74 6.68 3gwoA1 ILE 46 H -0.22 0.70 -0.03 -0.55 8.25 8.15 3gwoA1 ILE 46 HA 0.02 -0.00 0.53 -0.75 4.18 3.97 3gwoA1 ILE 46 HB -0.20 0.10 0.18 -0.04 1.89 1.93 3gwoA1 ILE 46 HG12 -0.11 -0.05 0.04 -0.04 1.49 1.32 3gwoA1 ILE 46 HG13 -0.12 0.09 0.09 -0.04 1.21 1.23 3gwoA1 ILE 46 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 3gwoA1 ILE 46 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.76 3gwoA1 THR 47 H -0.56 0.68 -0.04 -0.55 8.28 7.80 3gwoA1 THR 47 HA -0.26 -0.02 0.47 -0.75 4.39 3.83 3gwoA1 THR 47 HB -0.71 0.10 0.16 -0.04 4.32 3.83 3gwoA1 THR 47 HG23 -0.37 -0.02 -0.06 -0.04 1.22 0.73 3gwoA1 ASN 48 H -0.18 0.65 -0.10 -0.55 8.53 8.35 3gwoA1 ASN 48 HA 0.03 -0.00 0.52 -0.75 4.76 4.56 3gwoA1 ASN 48 HB2 -0.09 0.05 0.14 -0.04 2.88 2.94 3gwoA1 ASN 48 HB3 -0.05 0.11 0.16 -0.04 2.79 2.98 3gwoA1 ASN 48 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 3gwoA1 ASN 48 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 3gwoA1 TRP 49 H 0.19 0.59 -0.09 -0.55 7.97 8.11 3gwoA1 TRP 49 HA 0.04 -0.00 0.44 -0.75 4.62 4.35 3gwoA1 TRP 49 HB2 -0.06 0.03 0.16 -0.04 3.23 3.31 3gwoA1 TRP 49 HB3 -0.06 0.08 0.25 -0.04 3.23 3.46 3gwoA1 TRP 49 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.18 3gwoA1 TRP 49 HE1 0.03 -0.01 -0.01 -0.04 10.20 10.17 3gwoA1 TRP 49 HE3 -0.04 0.06 -0.02 -0.04 7.59 7.55 3gwoA1 TRP 49 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 3gwoA1 TRP 49 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 3gwoA1 TRP 49 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 3gwoA1 LEU 50 H 0.16 0.69 -0.03 -0.55 8.37 8.64 3gwoA1 LEU 50 HA -0.43 -0.02 0.35 -0.75 4.35 3.50 3gwoA1 LEU 50 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 3gwoA1 LEU 50 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.52 3gwoA1 LEU 50 HG 0.30 0.11 0.09 -0.04 1.64 2.10 3gwoA1 LEU 50 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3gwoA1 LEU 50 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3gwoA1 TRP 51 H 0.17 0.51 -0.27 -0.55 7.97 7.83 3gwoA1 TRP 51 HA -0.10 -0.02 0.44 -0.75 4.62 4.18 3gwoA1 TRP 51 HB2 -0.08 0.01 0.14 -0.04 3.23 3.26 3gwoA1 TRP 51 HB3 -0.04 0.14 0.18 -0.04 3.23 3.47 3gwoA1 TRP 51 HD1 0.01 0.02 -0.12 -0.04 7.22 7.10 3gwoA1 TRP 51 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.09 3gwoA1 TRP 51 HE3 -0.06 0.01 0.03 -0.04 7.59 7.52 3gwoA1 TRP 51 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.36 3gwoA1 TRP 51 HZ3 -0.03 -0.03 0.01 -0.04 7.13 7.04 3gwoA1 TRP 51 HH2 -0.02 -0.03 0.01 -0.04 7.19 7.11 3gwoA1 TYR 52 H 0.13 0.41 -0.21 -0.55 8.29 8.08 3gwoA1 TYR 52 HA -0.16 0.00 0.44 -0.75 4.56 4.09 3gwoA1 TYR 52 HB2 0.02 0.00 0.13 -0.04 3.06 3.17 3gwoA1 TYR 52 HB3 -0.17 0.12 0.19 -0.04 2.98 3.07 3gwoA1 TYR 52 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.99 3gwoA1 TYR 52 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 3gwoA1 ILE 53 H -0.39 0.38 -0.17 -0.55 8.25 7.53 3gwoA1 ILE 53 HA -0.44 0.17 0.71 -0.75 4.18 3.86 3gwoA1 ILE 53 HB -0.43 -0.07 0.14 -0.04 1.89 1.50 3gwoA1 ILE 53 HG12 -1.73 -0.11 -0.05 -0.04 1.49 -0.44 3gwoA1 ILE 53 HG13 -0.94 0.23 0.09 -0.04 1.21 0.55 3gwoA1 ILE 53 HG23 -0.51 0.00 -0.03 -0.04 0.93 0.35 3gwoA1 ILE 53 HD13 -0.46 -0.00 -0.21 -0.04 0.88 0.16 3gwoA1 LYS 54 H -0.39 0.29 -0.39 -0.55 8.42 7.37 3gwoA1 LYS 54 HA -0.25 0.02 0.09 -0.75 4.32 3.43 3gwoA1 LYS 54 HB2 -0.26 -0.09 0.07 -0.04 1.87 1.55 3gwoA1 LYS 54 HB3 -0.29 0.15 0.11 -0.04 1.79 1.71 3gwoA1 LYS 54 HG2 -0.59 0.22 0.02 -0.04 1.46 1.07 3gwoA1 LYS 54 HG3 -0.45 -0.09 0.03 -0.04 1.46 0.91 3gwoA1 LYS 54 HD2 -0.55 -0.10 0.05 -0.04 1.69 1.04 3gwoA1 LYS 54 HD3 -0.89 0.01 0.14 -0.04 1.68 0.90 3gwoA1 LYS 54 HE2 -0.80 -0.07 0.03 -0.04 2.99 2.11 3gwoA1 LYS 54 HE3 -2.23 -0.09 0.04 -0.04 2.99 0.67