============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 -1.650 -10.108 -1.065 -99.200 -91.000 TRP 17 1.040 1.562 2.017 1.547 -99.200 -91.000 TRP6 17 1.020 3.422 0.571 1.531 -99.200 -91.000 TRP 24 1.040 8.984 -2.574 8.159 -99.200 -91.000 TRP6 24 1.020 6.875 -3.606 8.054 -99.200 -91.000 TYR 32 0.840 16.809 -5.968 1.856 -99.200 -91.000 TRP 37 1.040 11.017 -1.529 -5.952 -99.200 -91.000 TRP6 37 1.020 11.676 -0.009 -4.279 -99.200 -91.000 TYR 44 0.840 12.909 -4.648 5.375 -99.200 -91.000 PHE 46 1.000 7.132 -3.730 3.027 -99.200 -91.000 TRP 58 1.040 12.310 4.745 -2.739 -99.200 -91.000 TRP6 58 1.020 12.650 5.515 -0.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xg1A3 GLY 1 HA2 0.01 -0.18 0.21 -0.51 4.01 3.55 1xg1A3 GLY 1 HA3 0.01 0.02 0.13 -0.51 4.01 3.66 1xg1A3 SER 2 H 0.02 0.06 0.08 -0.55 8.46 8.07 1xg1A3 SER 2 HA 0.02 0.03 0.38 -0.75 4.49 4.16 1xg1A3 SER 2 HB2 0.04 0.14 0.14 -0.04 3.95 4.22 1xg1A3 SER 2 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 1xg1A3 HIS 3 H 0.12 0.30 0.31 -0.55 8.41 8.59 1xg1A3 HIS 3 HA 0.00 0.10 0.51 -0.75 4.63 4.49 1xg1A3 HIS 3 HB2 0.00 -0.09 0.21 -0.04 3.26 3.34 1xg1A3 HIS 3 HB3 0.00 0.05 0.21 -0.04 3.20 3.42 1xg1A3 HIS 3 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1xg1A3 HIS 3 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1xg1A3 MET 4 H 0.07 0.38 -1.16 -0.55 8.47 7.21 1xg1A3 MET 4 HA -0.00 0.10 0.63 -0.75 4.52 4.49 1xg1A3 MET 4 HB2 0.01 0.12 -0.14 -0.04 2.15 2.11 1xg1A3 MET 4 HB3 -0.00 -0.08 -0.05 -0.04 2.03 1.85 1xg1A3 MET 4 HG2 -0.03 0.08 -0.46 -0.04 2.63 2.17 1xg1A3 MET 4 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 1xg1A3 MET 4 HE3 -0.08 -0.01 0.02 -0.04 2.10 1.99 1xg1A3 GLU 5 H 0.01 0.23 0.04 -0.55 8.60 8.34 1xg1A3 GLU 5 HA 0.02 0.13 0.54 -0.75 4.29 4.23 1xg1A3 GLU 5 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 1xg1A3 GLU 5 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1xg1A3 GLU 5 HG2 0.01 0.03 0.13 -0.04 2.34 2.47 1xg1A3 GLU 5 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1xg1A3 ASP 6 H 0.01 0.34 -0.95 -0.55 8.40 7.25 1xg1A3 ASP 6 HA 0.01 0.18 0.54 -0.75 4.63 4.60 1xg1A3 ASP 6 HB2 0.00 0.04 0.05 -0.04 2.71 2.76 1xg1A3 ASP 6 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1xg1A3 SER 7 H 0.01 0.12 -0.15 -0.55 8.46 7.89 1xg1A3 SER 7 HA 0.01 0.03 0.24 -0.75 4.49 4.02 1xg1A3 SER 7 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1xg1A3 SER 7 HB3 0.01 -0.01 -0.14 -0.04 3.93 3.75 1xg1A3 THR 8 H 0.01 -0.04 -0.40 -0.55 8.28 7.30 1xg1A3 THR 8 HA 0.01 0.17 0.49 -0.75 4.39 4.30 1xg1A3 THR 8 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 1xg1A3 THR 8 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1xg1A3 THR 9 H 0.01 -0.07 -0.03 -0.55 8.28 7.64 1xg1A3 THR 9 HA 0.00 0.08 0.45 -0.75 4.39 4.17 1xg1A3 THR 9 HB 0.01 0.14 -0.05 -0.04 4.32 4.37 1xg1A3 THR 9 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 1xg1A3 ASN 10 H 0.00 0.10 0.17 -0.55 8.53 8.26 1xg1A3 ASN 10 HA 0.01 0.11 0.46 -0.75 4.76 4.58 1xg1A3 ASN 10 HB2 0.00 0.10 0.13 -0.04 2.88 3.07 1xg1A3 ASN 10 HB3 0.00 0.00 0.17 -0.04 2.79 2.93 1xg1A3 ASN 10 HD21 0.00 0.06 -0.07 -0.04 7.03 6.98 1xg1A3 ASN 10 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.56 1xg1A3 ILE 11 H 0.01 0.21 0.14 -0.55 8.25 8.06 1xg1A3 ILE 11 HA 0.01 0.18 0.65 -0.75 4.18 4.27 1xg1A3 ILE 11 HB 0.01 0.05 0.07 -0.04 1.89 1.99 1xg1A3 ILE 11 HG12 0.01 0.12 -0.45 -0.04 1.49 1.12 1xg1A3 ILE 11 HG13 0.01 0.30 -0.44 -0.04 1.21 1.04 1xg1A3 ILE 11 HG23 0.02 -0.03 0.01 -0.04 0.93 0.89 1xg1A3 ILE 11 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1xg1A3 THR 12 H 0.01 0.13 0.01 -0.55 8.28 7.88 1xg1A3 THR 12 HA 0.01 0.15 0.47 -0.75 4.39 4.27 1xg1A3 THR 12 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 1xg1A3 THR 12 HG23 0.00 0.03 0.02 -0.04 1.22 1.22 1xg1A3 LYS 13 H 0.01 0.01 -0.21 -0.55 8.42 7.67 1xg1A3 LYS 13 HA 0.01 0.10 0.40 -0.75 4.32 4.08 1xg1A3 LYS 13 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 1xg1A3 LYS 13 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1xg1A3 LYS 13 HG2 0.01 -0.17 -0.14 -0.04 1.46 1.12 1xg1A3 LYS 13 HG3 0.02 0.36 -0.38 -0.04 1.46 1.42 1xg1A3 LYS 13 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1xg1A3 LYS 13 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1xg1A3 LYS 13 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.93 1xg1A3 LYS 13 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1xg1A3 LYS 14 H 0.02 0.02 -1.00 -0.55 8.42 6.90 1xg1A3 LYS 14 HA 0.03 0.04 0.29 -0.75 4.32 3.92 1xg1A3 LYS 14 HB2 0.02 0.01 -0.17 -0.04 1.87 1.69 1xg1A3 LYS 14 HB3 0.02 0.27 0.20 -0.04 1.79 2.25 1xg1A3 LYS 14 HG2 0.05 0.13 -0.08 -0.04 1.46 1.52 1xg1A3 LYS 14 HG3 0.03 -0.10 0.07 -0.04 1.46 1.42 1xg1A3 LYS 14 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1xg1A3 LYS 14 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1xg1A3 LYS 14 HE2 0.01 0.07 -0.03 -0.04 2.99 3.01 1xg1A3 LYS 14 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1xg1A3 GLN 15 H 0.06 0.08 0.08 -0.55 8.47 8.14 1xg1A3 GLN 15 HA 0.04 -0.03 0.37 -0.75 4.36 3.98 1xg1A3 GLN 15 HB2 0.12 0.05 -0.03 -0.04 2.15 2.25 1xg1A3 GLN 15 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 1xg1A3 GLN 15 HG2 0.11 -0.01 0.04 -0.04 2.40 2.51 1xg1A3 GLN 15 HG3 0.11 -0.02 0.11 -0.04 2.39 2.55 1xg1A3 GLN 15 HE21 0.13 0.02 -0.02 -0.04 6.97 7.06 1xg1A3 GLN 15 HE22 0.13 -0.02 -0.09 -0.04 7.69 7.68 1xg1A3 LYS 16 H 0.03 0.06 0.19 -0.55 8.42 8.15 1xg1A3 LYS 16 HA 0.16 0.20 0.79 -0.75 4.32 4.72 1xg1A3 LYS 16 HB2 0.01 -0.07 0.06 -0.04 1.87 1.84 1xg1A3 LYS 16 HB3 0.05 -0.02 -0.00 -0.04 1.79 1.77 1xg1A3 LYS 16 HG2 0.04 0.27 -0.11 -0.04 1.46 1.62 1xg1A3 LYS 16 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.35 1xg1A3 LYS 16 HD2 0.06 0.02 -0.01 -0.04 1.69 1.73 1xg1A3 LYS 16 HD3 0.03 0.08 -0.04 -0.04 1.68 1.71 1xg1A3 LYS 16 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1xg1A3 LYS 16 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1xg1A3 TRP 17 H 0.26 0.25 0.14 -0.55 7.97 8.06 1xg1A3 TRP 17 HA -0.02 0.13 0.95 -0.75 4.62 4.93 1xg1A3 TRP 17 HB2 -0.02 0.04 0.04 -0.04 3.23 3.24 1xg1A3 TRP 17 HB3 -0.03 0.02 -0.10 -0.04 3.23 3.08 1xg1A3 TRP 17 HD1 -0.01 0.07 -0.54 -0.04 7.22 6.69 1xg1A3 TRP 17 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.99 1xg1A3 TRP 17 HE3 0.03 -0.06 -0.24 -0.04 7.59 7.28 1xg1A3 TRP 17 HZ2 -0.03 -0.13 -0.31 -0.04 7.44 6.93 1xg1A3 TRP 17 HZ3 0.57 0.09 -0.19 -0.04 7.13 7.56 1xg1A3 TRP 17 HH2 0.01 -0.03 -0.21 -0.04 7.19 6.91 1xg1A3 THR 18 H -0.07 0.13 0.15 -0.55 8.28 7.94 1xg1A3 THR 18 HA -0.02 0.22 0.60 -0.75 4.39 4.44 1xg1A3 THR 18 HB -0.12 -0.05 0.15 -0.04 4.32 4.26 1xg1A3 THR 18 HG23 -0.09 0.05 0.02 -0.04 1.22 1.16 1xg1A3 VAL 19 H -0.05 0.24 0.19 -0.55 8.24 8.06 1xg1A3 VAL 19 HA -0.03 0.14 0.40 -0.75 4.13 3.89 1xg1A3 VAL 19 HB -0.03 0.08 0.14 -0.04 2.12 2.27 1xg1A3 VAL 19 HG13 -0.07 0.02 0.02 -0.04 0.97 0.90 1xg1A3 VAL 19 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 1xg1A3 GLU 20 H -0.21 0.05 -0.22 -0.55 8.60 7.67 1xg1A3 GLU 20 HA -0.41 0.14 0.36 -0.75 4.29 3.63 1xg1A3 GLU 20 HB2 -0.24 0.03 0.09 -0.04 2.09 1.93 1xg1A3 GLU 20 HB3 -0.51 -0.07 0.07 -0.04 1.99 1.44 1xg1A3 GLU 20 HG2 -0.16 0.05 -0.03 -0.04 2.34 2.17 1xg1A3 GLU 20 HG3 -1.07 0.02 -0.16 -0.04 2.34 1.08 1xg1A3 GLU 21 H -0.54 0.05 -0.21 -0.55 8.60 7.36 1xg1A3 GLU 21 HA -1.42 0.11 0.35 -0.75 4.29 2.57 1xg1A3 GLU 21 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1xg1A3 GLU 21 HB3 0.10 0.03 -0.01 -0.04 1.99 2.07 1xg1A3 GLU 21 HG2 -0.25 0.05 0.05 -0.04 2.34 2.15 1xg1A3 GLU 21 HG3 -0.54 -0.07 0.07 -0.04 2.34 1.75 1xg1A3 SER 22 H -0.04 0.44 -0.32 -0.55 8.46 7.99 1xg1A3 SER 22 HA 0.16 0.02 0.35 -0.75 4.49 4.28 1xg1A3 SER 22 HB2 0.00 0.10 0.10 -0.04 3.95 4.11 1xg1A3 SER 22 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.91 1xg1A3 GLU 23 H -0.18 0.61 -0.18 -0.55 8.60 8.31 1xg1A3 GLU 23 HA 0.04 0.03 0.40 -0.75 4.29 4.00 1xg1A3 GLU 23 HB2 -0.20 0.14 0.17 -0.04 2.09 2.16 1xg1A3 GLU 23 HB3 0.03 -0.04 0.01 -0.04 1.99 1.96 1xg1A3 GLU 23 HG2 -0.05 0.12 0.06 -0.04 2.34 2.42 1xg1A3 GLU 23 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.24 1xg1A3 TRP 24 H -0.22 0.34 -0.44 -0.55 7.97 7.11 1xg1A3 TRP 24 HA -0.22 0.05 0.42 -0.75 4.62 4.11 1xg1A3 TRP 24 HB2 -0.34 0.16 0.10 -0.04 3.23 3.12 1xg1A3 TRP 24 HB3 -0.55 -0.02 -0.03 -0.04 3.23 2.58 1xg1A3 TRP 24 HD1 0.08 -0.05 -0.08 -0.04 7.22 7.13 1xg1A3 TRP 24 HE1 0.01 -0.03 -0.03 -0.04 10.20 10.11 1xg1A3 TRP 24 HE3 -2.02 0.01 -0.12 -0.04 7.59 5.42 1xg1A3 TRP 24 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.26 1xg1A3 TRP 24 HZ3 -0.45 -0.08 -0.18 -0.04 7.13 6.38 1xg1A3 TRP 24 HH2 -0.14 0.04 -0.02 -0.04 7.19 7.03 1xg1A3 VAL 25 H 0.31 0.45 -0.14 -0.55 8.24 8.30 1xg1A3 VAL 25 HA 0.07 0.00 0.35 -0.75 4.13 3.81 1xg1A3 VAL 25 HB 0.04 -0.05 0.02 -0.04 2.12 2.09 1xg1A3 VAL 25 HG13 0.32 0.07 0.03 -0.04 0.97 1.35 1xg1A3 VAL 25 HG23 0.20 0.05 -0.10 -0.04 0.95 1.06 1xg1A3 LYS 26 H 0.05 0.45 -0.33 -0.55 8.42 8.04 1xg1A3 LYS 26 HA -0.42 0.02 0.40 -0.75 4.32 3.57 1xg1A3 LYS 26 HB2 0.19 0.12 0.09 -0.04 1.87 2.23 1xg1A3 LYS 26 HB3 0.09 0.09 0.07 -0.04 1.79 1.99 1xg1A3 LYS 26 HG2 0.20 -0.01 -0.05 -0.04 1.46 1.57 1xg1A3 LYS 26 HG3 0.62 -0.05 -0.01 -0.04 1.46 1.98 1xg1A3 LYS 26 HD2 0.19 -0.00 -0.06 -0.04 1.69 1.78 1xg1A3 LYS 26 HD3 0.20 -0.00 -0.10 -0.04 1.68 1.73 1xg1A3 LYS 26 HE2 0.10 0.02 -0.01 -0.04 2.99 3.05 1xg1A3 LYS 26 HE3 0.11 -0.01 -0.05 -0.04 2.99 3.00 1xg1A3 ALA 27 H 0.01 0.65 -0.07 -0.55 8.40 8.44 1xg1A3 ALA 27 HA 0.05 0.04 0.43 -0.75 4.34 4.11 1xg1A3 ALA 27 HB3 0.17 0.08 0.10 -0.04 1.41 1.71 1xg1A3 GLY 28 H -0.25 0.75 -0.16 -0.55 8.43 8.22 1xg1A3 GLY 28 HA2 -0.09 0.01 0.40 -0.51 4.01 3.82 1xg1A3 GLY 28 HA3 -0.42 0.08 0.27 -0.51 4.01 3.43 1xg1A3 VAL 29 H -0.32 0.48 -0.39 -0.55 8.24 7.45 1xg1A3 VAL 29 HA -0.34 -0.11 0.22 -0.75 4.13 3.15 1xg1A3 VAL 29 HB -0.65 0.22 0.15 -0.04 2.12 1.79 1xg1A3 VAL 29 HG13 -0.11 -0.04 -0.04 -0.04 0.97 0.74 1xg1A3 VAL 29 HG23 -1.41 0.04 0.03 -0.04 0.95 -0.43 1xg1A3 GLN 30 H -0.08 0.32 -0.35 -0.55 8.47 7.82 1xg1A3 GLN 30 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1xg1A3 GLN 30 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 1xg1A3 GLN 30 HB3 0.05 0.10 0.19 -0.04 2.02 2.31 1xg1A3 GLN 30 HG2 0.04 0.04 -0.24 -0.04 2.40 2.20 1xg1A3 GLN 30 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 1xg1A3 GLN 30 HE21 0.05 0.02 -0.09 -0.04 6.97 6.91 1xg1A3 GLN 30 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1xg1A3 LYS 31 H 0.10 0.61 0.05 -0.55 8.42 8.63 1xg1A3 LYS 31 HA 0.07 0.09 0.54 -0.75 4.32 4.26 1xg1A3 LYS 31 HB2 0.18 -0.02 0.07 -0.04 1.87 2.05 1xg1A3 LYS 31 HB3 0.46 -0.05 0.10 -0.04 1.79 2.25 1xg1A3 LYS 31 HG2 -0.06 0.02 -0.24 -0.04 1.46 1.14 1xg1A3 LYS 31 HG3 0.03 -0.01 0.01 -0.04 1.46 1.46 1xg1A3 LYS 31 HD2 0.43 -0.02 -0.07 -0.04 1.69 1.98 1xg1A3 LYS 31 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1xg1A3 LYS 31 HE2 0.19 0.02 -0.03 -0.04 2.99 3.12 1xg1A3 LYS 31 HE3 0.12 -0.02 -0.04 -0.04 2.99 3.01 1xg1A3 TYR 32 H 0.38 0.43 0.10 -0.55 8.29 8.64 1xg1A3 TYR 32 HA -0.05 0.09 0.69 -0.75 4.56 4.55 1xg1A3 TYR 32 HB2 -0.11 0.09 0.06 -0.04 3.06 3.05 1xg1A3 TYR 32 HB3 -0.09 -0.08 0.00 -0.04 2.98 2.78 1xg1A3 TYR 32 HD2 0.03 -0.08 -0.03 -0.04 7.15 7.03 1xg1A3 TYR 32 HE2 0.11 0.02 -0.12 -0.04 6.85 6.82 1xg1A3 GLY 33 H -0.02 0.35 0.01 -0.55 8.43 8.22 1xg1A3 GLY 33 HA2 -0.10 0.30 0.44 -0.51 4.01 4.14 1xg1A3 GLY 33 HA3 -0.10 0.18 0.79 -0.51 4.01 4.37 1xg1A3 GLU 34 H -0.20 0.22 0.18 -0.55 8.60 8.25 1xg1A3 GLU 34 HA -1.16 -0.05 0.37 -0.75 4.29 2.70 1xg1A3 GLU 34 HB2 0.13 -0.02 0.06 -0.04 2.09 2.22 1xg1A3 GLU 34 HB3 -0.14 0.03 0.14 -0.04 1.99 1.97 1xg1A3 GLU 34 HG2 0.03 0.04 0.12 -0.04 2.34 2.49 1xg1A3 GLU 34 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 1xg1A3 GLY 35 H -2.65 0.08 0.07 -0.55 8.43 5.39 1xg1A3 GLY 35 HA2 -0.44 -0.00 0.39 -0.51 4.01 3.45 1xg1A3 GLY 35 HA3 -0.35 0.32 0.88 -0.51 4.01 4.35 1xg1A3 ASN 36 H -0.67 0.58 -0.28 -0.55 8.53 7.61 1xg1A3 ASN 36 HA -0.20 0.11 0.61 -0.75 4.76 4.52 1xg1A3 ASN 36 HB2 -0.16 0.19 0.05 -0.04 2.88 2.92 1xg1A3 ASN 36 HB3 -0.04 -0.13 0.16 -0.04 2.79 2.75 1xg1A3 ASN 36 HD21 -0.13 0.25 -0.18 -0.04 7.03 6.94 1xg1A3 ASN 36 HD22 -0.10 -0.00 -0.03 -0.04 7.74 7.56 1xg1A3 TRP 37 H -0.59 0.51 -0.63 -0.55 7.97 6.71 1xg1A3 TRP 37 HA -0.12 0.10 0.33 -0.75 4.62 4.18 1xg1A3 TRP 37 HB2 -0.04 -0.01 0.03 -0.04 3.23 3.18 1xg1A3 TRP 37 HB3 -0.09 0.07 0.09 -0.04 3.23 3.27 1xg1A3 TRP 37 HD1 -0.00 0.07 0.05 -0.04 7.22 7.29 1xg1A3 TRP 37 HE1 0.03 0.10 0.05 -0.04 10.20 10.34 1xg1A3 TRP 37 HE3 -0.18 0.00 -0.12 -0.04 7.59 7.25 1xg1A3 TRP 37 HZ2 0.14 0.12 0.02 -0.04 7.44 7.68 1xg1A3 TRP 37 HZ3 -0.48 0.12 -0.07 -0.04 7.13 6.66 1xg1A3 TRP 37 HH2 -0.76 0.08 0.01 -0.04 7.19 6.48 1xg1A3 ALA 38 H 0.11 0.19 -0.13 -0.55 8.40 8.02 1xg1A3 ALA 38 HA 0.08 0.03 0.41 -0.75 4.34 4.11 1xg1A3 ALA 38 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 1xg1A3 ALA 39 H 0.04 0.08 -0.30 -0.55 8.40 7.67 1xg1A3 ALA 39 HA 0.10 0.08 0.41 -0.75 4.34 4.17 1xg1A3 ALA 39 HB3 0.17 0.02 0.05 -0.04 1.41 1.62 1xg1A3 ILE 40 H 0.01 0.46 -0.14 -0.55 8.25 8.03 1xg1A3 ILE 40 HA -0.14 0.04 0.40 -0.75 4.18 3.73 1xg1A3 ILE 40 HB 0.01 0.01 0.11 -0.04 1.89 1.98 1xg1A3 ILE 40 HG12 -0.77 -0.02 -0.02 -0.04 1.49 0.65 1xg1A3 ILE 40 HG13 -0.21 0.29 -0.00 -0.04 1.21 1.24 1xg1A3 ILE 40 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1xg1A3 ILE 40 HD13 -0.23 -0.02 -0.26 -0.04 0.88 0.32 1xg1A3 SER 41 H 0.03 0.57 -0.17 -0.55 8.46 8.35 1xg1A3 SER 41 HA 0.05 0.02 0.37 -0.75 4.49 4.18 1xg1A3 SER 41 HB2 -0.09 -0.11 -0.03 -0.04 3.95 3.68 1xg1A3 SER 41 HB3 0.03 0.04 0.09 -0.04 3.93 4.06 1xg1A3 LYS 42 H 0.08 0.32 -0.28 -0.55 8.42 7.99 1xg1A3 LYS 42 HA 0.06 0.01 0.42 -0.75 4.32 4.05 1xg1A3 LYS 42 HB2 0.06 0.02 0.14 -0.04 1.87 2.05 1xg1A3 LYS 42 HB3 0.08 0.06 0.15 -0.04 1.79 2.04 1xg1A3 LYS 42 HG2 0.03 0.03 -0.16 -0.04 1.46 1.32 1xg1A3 LYS 42 HG3 0.04 -0.03 0.04 -0.04 1.46 1.46 1xg1A3 LYS 42 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1xg1A3 LYS 42 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1xg1A3 LYS 42 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1xg1A3 LYS 42 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1xg1A3 ASN 43 H 0.12 0.46 -0.06 -0.55 8.53 8.50 1xg1A3 ASN 43 HA -0.02 0.05 0.54 -0.75 4.76 4.58 1xg1A3 ASN 43 HB2 0.16 0.01 0.14 -0.04 2.88 3.15 1xg1A3 ASN 43 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 1xg1A3 ASN 43 HD21 0.33 0.37 0.05 -0.04 7.03 7.74 1xg1A3 ASN 43 HD22 0.14 -0.10 0.01 -0.04 7.74 7.75 1xg1A3 TYR 44 H 0.23 0.54 0.06 -0.55 8.29 8.58 1xg1A3 TYR 44 HA -0.37 0.07 0.54 -0.75 4.56 4.05 1xg1A3 TYR 44 HB2 0.32 0.18 0.09 -0.04 3.06 3.62 1xg1A3 TYR 44 HB3 -0.69 -0.10 -0.04 -0.04 2.98 2.11 1xg1A3 TYR 44 HD2 -0.54 0.06 0.08 -0.04 7.15 6.71 1xg1A3 TYR 44 HE2 -0.37 -0.03 -0.01 -0.04 6.85 6.40 1xg1A3 PRO 45 HA -0.19 0.17 0.27 -0.51 4.44 4.18 1xg1A3 PRO 45 HB2 -0.30 -0.06 0.22 -0.04 2.28 2.09 1xg1A3 PRO 45 HB3 -0.27 0.06 0.12 -0.04 2.02 1.89 1xg1A3 PRO 45 HG2 -2.20 -0.05 0.01 -0.04 2.03 -0.25 1xg1A3 PRO 45 HG3 -0.55 0.03 0.08 -0.04 2.03 1.55 1xg1A3 PRO 45 HD2 -1.13 0.02 0.17 -0.04 3.68 2.70 1xg1A3 PRO 45 HD3 -0.53 0.23 0.21 -0.04 3.65 3.52 1xg1A3 PHE 46 H 0.14 0.90 -0.15 -0.55 8.34 8.69 1xg1A3 PHE 46 HA 0.39 -0.08 0.47 -0.75 4.62 4.64 1xg1A3 PHE 46 HB2 0.07 0.21 0.15 -0.04 3.15 3.54 1xg1A3 PHE 46 HB3 0.06 -0.06 -0.06 -0.04 3.06 2.96 1xg1A3 PHE 46 HD2 0.11 0.14 -0.08 -0.04 7.28 7.42 1xg1A3 PHE 46 HE2 0.42 0.01 -0.14 -0.04 7.38 7.63 1xg1A3 PHE 46 HZ 0.27 -0.09 -0.15 -0.04 7.32 7.31 1xg1A3 VAL 47 H 0.17 0.13 0.26 -0.55 8.24 8.25 1xg1A3 VAL 47 HA 0.04 0.16 0.67 -0.75 4.13 4.24 1xg1A3 VAL 47 HB 0.05 0.09 0.09 -0.04 2.12 2.31 1xg1A3 VAL 47 HG13 0.01 -0.01 0.16 -0.04 0.97 1.09 1xg1A3 VAL 47 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1xg1A3 ASN 48 H -0.04 0.25 0.15 -0.55 8.53 8.34 1xg1A3 ASN 48 HA -0.42 0.04 0.37 -0.75 4.76 4.00 1xg1A3 ASN 48 HB2 -0.12 0.24 0.05 -0.04 2.88 3.01 1xg1A3 ASN 48 HB3 -0.12 -0.06 -0.01 -0.04 2.79 2.55 1xg1A3 ASN 48 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1xg1A3 ASN 48 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1xg1A3 ARG 49 H -0.11 0.43 -1.19 -0.55 8.46 7.04 1xg1A3 ARG 49 HA -0.13 -0.05 0.38 -0.75 4.34 3.79 1xg1A3 ARG 49 HB2 0.11 -0.03 -0.09 -0.04 1.90 1.85 1xg1A3 ARG 49 HB3 0.03 0.01 -0.13 -0.04 1.80 1.66 1xg1A3 ARG 49 HG2 -1.08 -0.05 -0.03 -0.04 1.67 0.47 1xg1A3 ARG 49 HG3 -0.53 -0.04 -0.04 -0.04 1.67 1.02 1xg1A3 ARG 49 HD2 -0.25 -0.07 -0.01 -0.04 3.22 2.85 1xg1A3 ARG 49 HD3 -0.44 0.03 0.08 -0.04 3.22 2.84 1xg1A3 THR 50 H -0.03 0.03 0.18 -0.55 8.28 7.92 1xg1A3 THR 50 HA -0.01 0.32 0.66 -0.75 4.39 4.61 1xg1A3 THR 50 HB 0.05 -0.14 0.19 -0.04 4.32 4.37 1xg1A3 THR 50 HG23 0.09 0.09 0.02 -0.04 1.22 1.37 1xg1A3 ALA 51 H 0.03 0.25 0.14 -0.55 8.40 8.27 1xg1A3 ALA 51 HA -0.01 0.19 0.35 -0.75 4.34 4.12 1xg1A3 ALA 51 HB3 0.10 0.05 -0.13 -0.04 1.41 1.39 1xg1A3 VAL 52 H 0.02 0.13 -0.10 -0.55 8.24 7.74 1xg1A3 VAL 52 HA -0.08 0.10 0.41 -0.75 4.13 3.81 1xg1A3 VAL 52 HB 0.01 0.01 0.02 -0.04 2.12 2.12 1xg1A3 VAL 52 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 1xg1A3 VAL 52 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1xg1A3 MET 53 H 0.02 0.03 -0.43 -0.55 8.47 7.53 1xg1A3 MET 53 HA 0.09 0.10 0.34 -0.75 4.52 4.30 1xg1A3 MET 53 HB2 0.16 0.20 0.10 -0.04 2.15 2.57 1xg1A3 MET 53 HB3 0.58 0.06 -0.03 -0.04 2.03 2.60 1xg1A3 MET 53 HG2 0.07 -0.07 0.05 -0.04 2.63 2.64 1xg1A3 MET 53 HG3 0.05 -0.03 0.09 -0.04 2.56 2.63 1xg1A3 MET 53 HE3 0.07 -0.01 -0.09 -0.04 2.10 2.03 1xg1A3 ILE 54 H -0.03 0.41 -0.30 -0.55 8.25 7.77 1xg1A3 ILE 54 HA -0.17 0.05 0.37 -0.75 4.18 3.67 1xg1A3 ILE 54 HB -0.17 0.08 0.14 -0.04 1.89 1.90 1xg1A3 ILE 54 HG12 -0.56 -0.03 -0.08 -0.04 1.49 0.78 1xg1A3 ILE 54 HG13 -0.18 0.22 -0.03 -0.04 1.21 1.18 1xg1A3 ILE 54 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1xg1A3 ILE 54 HD13 -0.80 0.02 -0.14 -0.04 0.88 -0.07 1xg1A3 LYS 55 H -0.52 0.67 -0.06 -0.55 8.42 7.96 1xg1A3 LYS 55 HA -2.55 -0.02 0.39 -0.75 4.32 1.39 1xg1A3 LYS 55 HB2 -1.03 -0.04 0.11 -0.04 1.87 0.87 1xg1A3 LYS 55 HB3 -0.40 0.07 0.22 -0.04 1.79 1.63 1xg1A3 LYS 55 HG2 -0.24 0.05 -0.22 -0.04 1.46 1.01 1xg1A3 LYS 55 HG3 -0.31 -0.04 0.03 -0.04 1.46 1.10 1xg1A3 LYS 55 HD2 0.09 0.04 -0.01 -0.04 1.69 1.77 1xg1A3 LYS 55 HD3 0.23 -0.03 0.02 -0.04 1.68 1.86 1xg1A3 LYS 55 HE2 -0.07 -0.07 0.03 -0.04 2.99 2.84 1xg1A3 LYS 55 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 1xg1A3 ASP 56 H -0.32 0.72 -0.12 -0.55 8.40 8.14 1xg1A3 ASP 56 HA -0.19 0.04 0.44 -0.75 4.63 4.15 1xg1A3 ASP 56 HB2 -0.12 0.01 0.10 -0.04 2.71 2.66 1xg1A3 ASP 56 HB3 -0.13 0.08 0.09 -0.04 2.70 2.70 1xg1A3 ARG 57 H -0.38 0.51 -0.26 -0.55 8.46 7.77 1xg1A3 ARG 57 HA -0.55 0.01 0.38 -0.75 4.34 3.43 1xg1A3 ARG 57 HB2 -1.43 0.08 0.08 -0.04 1.90 0.58 1xg1A3 ARG 57 HB3 -0.78 0.07 0.21 -0.04 1.80 1.26 1xg1A3 ARG 57 HG2 -2.38 -0.05 -0.10 -0.04 1.67 -0.90 1xg1A3 ARG 57 HG3 -0.62 -0.01 -0.23 -0.04 1.67 0.76 1xg1A3 ARG 57 HD2 -0.69 -0.06 0.09 -0.04 3.22 2.52 1xg1A3 ARG 57 HD3 -2.00 0.03 -0.04 -0.04 3.22 1.17 1xg1A3 TRP 58 H -0.31 0.65 -0.18 -0.55 7.97 7.58 1xg1A3 TRP 58 HA -0.21 0.00 0.39 -0.75 4.62 4.05 1xg1A3 TRP 58 HB2 -0.44 0.02 0.09 -0.04 3.23 2.86 1xg1A3 TRP 58 HB3 -0.42 0.12 0.13 -0.04 3.23 3.02 1xg1A3 TRP 58 HD1 0.37 0.00 -0.04 -0.04 7.22 7.51 1xg1A3 TRP 58 HE1 0.15 0.02 -0.01 -0.04 10.20 10.32 1xg1A3 TRP 58 HE3 -0.06 -0.01 -0.06 -0.04 7.59 7.42 1xg1A3 TRP 58 HZ2 0.06 0.04 -0.01 -0.04 7.44 7.49 1xg1A3 TRP 58 HZ3 0.00 -0.00 -0.08 -0.04 7.13 7.02 1xg1A3 TRP 58 HH2 0.03 0.02 -0.01 -0.04 7.19 7.19 1xg1A3 ARG 59 H -0.17 0.39 -0.22 -0.55 8.46 7.90 1xg1A3 ARG 59 HA -0.25 0.02 0.37 -0.75 4.34 3.72 1xg1A3 ARG 59 HB2 -0.16 0.22 0.22 -0.04 1.90 2.14 1xg1A3 ARG 59 HB3 -0.12 -0.03 0.04 -0.04 1.80 1.65 1xg1A3 ARG 59 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 1xg1A3 ARG 59 HG3 -0.08 0.18 0.14 -0.04 1.67 1.87 1xg1A3 ARG 59 HD2 -0.11 -0.03 0.00 -0.04 3.22 3.04 1xg1A3 ARG 59 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1xg1A3 THR 60 H -0.23 0.52 -0.17 -0.55 8.28 7.85 1xg1A3 THR 60 HA -0.16 0.04 0.44 -0.75 4.39 3.96 1xg1A3 THR 60 HB -0.19 -0.02 -0.03 -0.04 4.32 4.04 1xg1A3 THR 60 HG23 -0.13 -0.01 0.01 -0.04 1.22 1.05 1xg1A3 MET 61 H -0.26 0.67 -0.07 -0.55 8.47 8.26 1xg1A3 MET 61 HA -0.17 0.02 0.41 -0.75 4.52 4.01 1xg1A3 MET 61 HB2 -0.33 0.15 0.17 -0.04 2.15 2.11 1xg1A3 MET 61 HB3 -0.18 -0.12 0.02 -0.04 2.03 1.71 1xg1A3 MET 61 HG2 -0.11 -0.05 0.02 -0.04 2.63 2.44 1xg1A3 MET 61 HG3 -0.20 0.30 0.08 -0.04 2.56 2.70 1xg1A3 MET 61 HE3 0.13 -0.01 -0.11 -0.04 2.10 2.07 1xg1A3 LYS 62 H -0.50 0.58 -0.21 -0.55 8.42 7.74 1xg1A3 LYS 62 HA -0.38 -0.02 0.45 -0.75 4.32 3.62 1xg1A3 LYS 62 HB2 -0.39 0.14 0.15 -0.04 1.87 1.73 1xg1A3 LYS 62 HB3 -0.33 -0.01 0.03 -0.04 1.79 1.44 1xg1A3 LYS 62 HG2 -0.85 -0.05 0.02 -0.04 1.46 0.53 1xg1A3 LYS 62 HG3 -1.38 0.12 0.09 -0.04 1.46 0.25 1xg1A3 LYS 62 HD2 -1.65 -0.09 -0.11 -0.04 1.69 -0.20 1xg1A3 LYS 62 HD3 -0.60 -0.01 -0.16 -0.04 1.68 0.87 1xg1A3 LYS 62 HE2 -0.23 0.04 -0.02 -0.04 2.99 2.75 1xg1A3 LYS 62 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 1xg1A3 ARG 63 H -0.22 0.44 -0.16 -0.55 8.46 7.96 1xg1A3 ARG 63 HA -0.12 0.04 0.45 -0.75 4.34 3.96 1xg1A3 ARG 63 HB2 -0.12 0.02 0.14 -0.04 1.90 1.90 1xg1A3 ARG 63 HB3 -0.12 0.06 0.20 -0.04 1.80 1.89 1xg1A3 ARG 63 HG2 -0.08 0.01 -0.14 -0.04 1.67 1.42 1xg1A3 ARG 63 HG3 -0.08 -0.02 0.05 -0.04 1.67 1.59 1xg1A3 ARG 63 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1xg1A3 ARG 63 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 1xg1A3 LEU 64 H -0.14 0.63 -0.02 -0.55 8.37 8.29 1xg1A3 LEU 64 HA -0.07 0.02 0.41 -0.75 4.35 3.96 1xg1A3 LEU 64 HB2 -0.10 -0.04 0.07 -0.04 1.64 1.53 1xg1A3 LEU 64 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1xg1A3 LEU 64 HG -0.11 0.39 0.09 -0.04 1.64 1.96 1xg1A3 LEU 64 HD13 -0.08 -0.04 -0.07 -0.04 0.93 0.70 1xg1A3 LEU 64 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1xg1A3 GLY 65 H -0.13 0.22 -0.44 -0.55 8.43 7.52 1xg1A3 GLY 65 HA2 -0.10 0.11 0.23 -0.51 4.01 3.74 1xg1A3 GLY 65 HA3 -0.07 0.12 0.72 -0.51 4.01 4.28 1xg1A3 MET 66 H -0.13 0.62 0.20 -0.55 8.47 8.62 1xg1A3 MET 66 HA -0.04 0.12 0.57 -0.75 4.52 4.42 1xg1A3 MET 66 HB2 -0.10 -0.08 0.10 -0.04 2.15 2.03 1xg1A3 MET 66 HB3 -0.03 -0.05 -0.01 -0.04 2.03 1.90 1xg1A3 MET 66 HG2 -0.04 0.03 -0.06 -0.04 2.63 2.51 1xg1A3 MET 66 HG3 -0.08 0.04 -0.01 -0.04 2.56 2.46 1xg1A3 MET 66 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 1xg1A3 ASN 67 H -0.17 0.11 -0.18 -0.55 8.53 7.74 1xg1A3 ASN 67 HA 0.05 0.13 0.27 -0.75 4.76 4.45 1xg1A3 ASN 67 HB2 -0.37 -0.04 -0.05 -0.04 2.88 2.38 1xg1A3 ASN 67 HB3 -0.34 0.03 -0.01 -0.04 2.79 2.42 1xg1A3 ASN 67 HD21 -0.14 0.01 -0.01 -0.04 7.03 6.85 1xg1A3 ASN 67 HD22 0.18 0.01 -0.01 -0.04 7.74 7.87