============================================================================= 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 -18.876 -5.806 11.199 -99.200 -91.000 TRP 17 1.040 1.633 1.559 1.361 -99.200 -91.000 TRP6 17 1.020 3.622 0.312 1.490 -99.200 -91.000 TRP 24 1.040 8.740 -2.152 8.406 -99.200 -91.000 TRP6 24 1.020 6.721 -3.342 8.198 -99.200 -91.000 TYR 32 0.840 16.775 -5.946 1.726 -99.200 -91.000 TRP 37 1.040 11.166 -1.713 -6.053 -99.200 -91.000 TRP6 37 1.020 11.971 -0.042 -4.604 -99.200 -91.000 TYR 44 0.840 13.137 -4.358 5.428 -99.200 -91.000 PHE 46 1.000 7.311 -3.757 3.408 -99.200 -91.000 TRP 58 1.040 12.460 4.755 -3.258 -99.200 -91.000 TRP6 58 1.020 12.931 5.589 -1.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xg1A11 GLY 1 HA2 -0.05 -0.04 0.13 -0.51 4.01 3.54 1xg1A11 GLY 1 HA3 -0.07 -0.08 0.21 -0.51 4.01 3.56 1xg1A11 SER 2 H -0.06 0.07 0.09 -0.55 8.46 8.02 1xg1A11 SER 2 HA -0.03 0.06 0.65 -0.75 4.49 4.42 1xg1A11 SER 2 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.98 1xg1A11 SER 2 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.91 1xg1A11 HIS 3 H 0.06 0.08 0.10 -0.55 8.41 8.11 1xg1A11 HIS 3 HA -0.00 0.21 0.67 -0.75 4.63 4.75 1xg1A11 HIS 3 HB2 -0.00 0.05 0.15 -0.04 3.26 3.43 1xg1A11 HIS 3 HB3 -0.00 -0.43 0.27 -0.04 3.20 3.00 1xg1A11 HIS 3 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 1xg1A11 HIS 3 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1xg1A11 MET 4 H 0.14 0.15 0.12 -0.55 8.47 8.34 1xg1A11 MET 4 HA 0.03 0.04 0.30 -0.75 4.52 4.14 1xg1A11 MET 4 HB2 0.04 0.16 -0.09 -0.04 2.15 2.22 1xg1A11 MET 4 HB3 0.02 -0.00 0.16 -0.04 2.03 2.17 1xg1A11 MET 4 HG2 0.02 0.02 0.03 -0.04 2.63 2.66 1xg1A11 MET 4 HG3 0.06 -0.09 -0.15 -0.04 2.56 2.33 1xg1A11 MET 4 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1xg1A11 GLU 5 H 0.10 -0.00 -0.34 -0.55 8.60 7.81 1xg1A11 GLU 5 HA 0.03 0.16 0.58 -0.75 4.29 4.30 1xg1A11 GLU 5 HB2 0.03 -0.10 -0.01 -0.04 2.09 1.97 1xg1A11 GLU 5 HB3 0.04 0.19 -0.05 -0.04 1.99 2.12 1xg1A11 GLU 5 HG2 0.06 -0.08 -0.31 -0.04 2.34 1.97 1xg1A11 GLU 5 HG3 0.06 0.10 -0.16 -0.04 2.34 2.30 1xg1A11 ASP 6 H 0.02 0.21 0.15 -0.55 8.40 8.23 1xg1A11 ASP 6 HA 0.01 0.11 0.40 -0.75 4.63 4.40 1xg1A11 ASP 6 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1xg1A11 ASP 6 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1xg1A11 SER 7 H 0.02 0.05 -0.37 -0.55 8.46 7.61 1xg1A11 SER 7 HA 0.01 0.09 0.34 -0.75 4.49 4.18 1xg1A11 SER 7 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1xg1A11 SER 7 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 1xg1A11 THR 8 H 0.01 0.42 -0.97 -0.55 8.28 7.20 1xg1A11 THR 8 HA 0.02 0.12 0.56 -0.75 4.39 4.33 1xg1A11 THR 8 HB 0.01 0.15 0.02 -0.04 4.32 4.47 1xg1A11 THR 8 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1xg1A11 THR 9 H 0.01 0.08 -0.13 -0.55 8.28 7.69 1xg1A11 THR 9 HA 0.00 0.19 0.52 -0.75 4.39 4.35 1xg1A11 THR 9 HB 0.00 -0.10 0.21 -0.04 4.32 4.39 1xg1A11 THR 9 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1xg1A11 ASN 10 H 0.00 0.15 0.12 -0.55 8.53 8.25 1xg1A11 ASN 10 HA 0.00 0.25 0.67 -0.75 4.76 4.94 1xg1A11 ASN 10 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1xg1A11 ASN 10 HB3 0.00 0.03 0.08 -0.04 2.79 2.87 1xg1A11 ASN 10 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1xg1A11 ASN 10 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1xg1A11 ILE 11 H 0.00 0.01 -0.36 -0.55 8.25 7.36 1xg1A11 ILE 11 HA -0.01 0.11 0.54 -0.75 4.18 4.07 1xg1A11 ILE 11 HB 0.00 0.02 0.10 -0.04 1.89 1.97 1xg1A11 ILE 11 HG12 0.00 0.02 -0.02 -0.04 1.49 1.46 1xg1A11 ILE 11 HG13 0.00 -0.15 0.05 -0.04 1.21 1.07 1xg1A11 ILE 11 HG23 -0.00 0.03 0.06 -0.04 0.93 0.98 1xg1A11 ILE 11 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 1xg1A11 THR 12 H -0.01 0.41 -0.79 -0.55 8.28 7.35 1xg1A11 THR 12 HA -0.00 0.09 0.42 -0.75 4.39 4.14 1xg1A11 THR 12 HB -0.01 -0.04 0.01 -0.04 4.32 4.24 1xg1A11 THR 12 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 1xg1A11 LYS 13 H -0.03 0.03 -0.19 -0.55 8.42 7.68 1xg1A11 LYS 13 HA -0.06 0.01 0.42 -0.75 4.32 3.94 1xg1A11 LYS 13 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 1xg1A11 LYS 13 HB3 -0.16 0.06 0.08 -0.04 1.79 1.72 1xg1A11 LYS 13 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.36 1xg1A11 LYS 13 HG3 -0.05 0.01 0.10 -0.04 1.46 1.49 1xg1A11 LYS 13 HD2 -0.08 0.16 0.12 -0.04 1.69 1.85 1xg1A11 LYS 13 HD3 -0.18 -0.07 0.10 -0.04 1.68 1.49 1xg1A11 LYS 13 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1xg1A11 LYS 13 HE3 -0.01 -0.01 0.11 -0.04 2.99 3.04 1xg1A11 LYS 14 H -0.06 0.14 0.14 -0.55 8.42 8.09 1xg1A11 LYS 14 HA -0.00 0.24 0.81 -0.75 4.32 4.62 1xg1A11 LYS 14 HB2 0.02 -0.24 0.23 -0.04 1.87 1.83 1xg1A11 LYS 14 HB3 -0.00 0.17 -0.04 -0.04 1.79 1.88 1xg1A11 LYS 14 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1xg1A11 LYS 14 HG3 0.02 -0.28 0.02 -0.04 1.46 1.17 1xg1A11 LYS 14 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1xg1A11 LYS 14 HD3 0.00 0.10 0.01 -0.04 1.68 1.75 1xg1A11 LYS 14 HE2 0.01 -0.07 0.00 -0.04 2.99 2.90 1xg1A11 LYS 14 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1xg1A11 GLN 15 H 0.04 0.15 0.14 -0.55 8.47 8.25 1xg1A11 GLN 15 HA 0.16 0.08 0.40 -0.75 4.36 4.25 1xg1A11 GLN 15 HB2 0.09 0.02 0.05 -0.04 2.15 2.26 1xg1A11 GLN 15 HB3 0.06 0.01 0.10 -0.04 2.02 2.16 1xg1A11 GLN 15 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 1xg1A11 GLN 15 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 1xg1A11 GLN 15 HE21 0.02 0.02 0.02 -0.04 6.97 6.98 1xg1A11 GLN 15 HE22 0.02 0.03 0.03 -0.04 7.69 7.72 1xg1A11 LYS 16 H 0.07 -0.03 -0.23 -0.55 8.42 7.67 1xg1A11 LYS 16 HA 0.17 0.07 0.48 -0.75 4.32 4.29 1xg1A11 LYS 16 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1xg1A11 LYS 16 HB3 0.06 0.06 -0.07 -0.04 1.79 1.81 1xg1A11 LYS 16 HG2 0.05 -0.06 0.00 -0.04 1.46 1.40 1xg1A11 LYS 16 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 1xg1A11 LYS 16 HD2 0.05 0.03 0.03 -0.04 1.69 1.77 1xg1A11 LYS 16 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 1xg1A11 LYS 16 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1xg1A11 LYS 16 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1xg1A11 TRP 17 H 0.30 0.15 0.17 -0.55 7.97 8.05 1xg1A11 TRP 17 HA -0.02 0.17 0.90 -0.75 4.62 4.92 1xg1A11 TRP 17 HB2 -0.03 0.01 0.07 -0.04 3.23 3.23 1xg1A11 TRP 17 HB3 -0.04 0.01 -0.08 -0.04 3.23 3.08 1xg1A11 TRP 17 HD1 -0.01 0.34 -0.30 -0.04 7.22 7.20 1xg1A11 TRP 17 HE1 -0.01 -0.03 -0.06 -0.04 10.20 10.05 1xg1A11 TRP 17 HE3 0.02 -0.05 -0.26 -0.04 7.59 7.26 1xg1A11 TRP 17 HZ2 -0.03 -0.16 -0.28 -0.04 7.44 6.93 1xg1A11 TRP 17 HZ3 0.47 0.12 -0.20 -0.04 7.13 7.47 1xg1A11 TRP 17 HH2 -0.09 -0.03 -0.15 -0.04 7.19 6.87 1xg1A11 THR 18 H -0.06 0.14 0.16 -0.55 8.28 7.97 1xg1A11 THR 18 HA -0.00 0.23 0.70 -0.75 4.39 4.55 1xg1A11 THR 18 HB -0.10 -0.03 0.13 -0.04 4.32 4.29 1xg1A11 THR 18 HG23 -0.07 0.05 -0.02 -0.04 1.22 1.13 1xg1A11 VAL 19 H -0.04 0.23 0.17 -0.55 8.24 8.06 1xg1A11 VAL 19 HA -0.02 0.13 0.36 -0.75 4.13 3.85 1xg1A11 VAL 19 HB -0.02 0.07 0.14 -0.04 2.12 2.27 1xg1A11 VAL 19 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.91 1xg1A11 VAL 19 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.88 1xg1A11 GLU 20 H -0.17 0.07 -0.21 -0.55 8.60 7.75 1xg1A11 GLU 20 HA -0.29 0.13 0.38 -0.75 4.29 3.76 1xg1A11 GLU 20 HB2 -0.15 0.04 0.09 -0.04 2.09 2.03 1xg1A11 GLU 20 HB3 -0.35 -0.07 0.08 -0.04 1.99 1.61 1xg1A11 GLU 20 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 1xg1A11 GLU 20 HG3 -0.72 0.02 -0.24 -0.04 2.34 1.36 1xg1A11 GLU 21 H -0.56 0.06 -0.18 -0.55 8.60 7.37 1xg1A11 GLU 21 HA -2.08 0.10 0.36 -0.75 4.29 1.91 1xg1A11 GLU 21 HB2 -0.18 0.04 0.14 -0.04 2.09 2.05 1xg1A11 GLU 21 HB3 -0.22 0.02 -0.01 -0.04 1.99 1.74 1xg1A11 GLU 21 HG2 -0.38 0.06 0.06 -0.04 2.34 2.04 1xg1A11 GLU 21 HG3 -0.67 -0.05 0.06 -0.04 2.34 1.65 1xg1A11 SER 22 H -0.06 0.46 -0.31 -0.55 8.46 8.00 1xg1A11 SER 22 HA 0.25 0.01 0.39 -0.75 4.49 4.39 1xg1A11 SER 22 HB2 0.03 0.10 0.07 -0.04 3.95 4.11 1xg1A11 SER 22 HB3 0.06 0.00 0.01 -0.04 3.93 3.96 1xg1A11 GLU 23 H -0.19 0.48 -0.24 -0.55 8.60 8.11 1xg1A11 GLU 23 HA 0.07 0.05 0.43 -0.75 4.29 4.07 1xg1A11 GLU 23 HB2 -0.17 0.19 0.21 -0.04 2.09 2.28 1xg1A11 GLU 23 HB3 0.10 -0.04 0.02 -0.04 1.99 2.02 1xg1A11 GLU 23 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1xg1A11 GLU 23 HG3 -0.04 0.22 0.05 -0.04 2.34 2.52 1xg1A11 TRP 24 H -0.21 0.35 -0.34 -0.55 7.97 7.22 1xg1A11 TRP 24 HA 0.07 0.05 0.42 -0.75 4.62 4.40 1xg1A11 TRP 24 HB2 -0.17 0.15 0.08 -0.04 3.23 3.24 1xg1A11 TRP 24 HB3 -0.17 -0.03 -0.01 -0.04 3.23 2.98 1xg1A11 TRP 24 HD1 0.09 -0.06 -0.08 -0.04 7.22 7.13 1xg1A11 TRP 24 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 1xg1A11 TRP 24 HE3 -2.50 0.00 -0.10 -0.04 7.59 4.95 1xg1A11 TRP 24 HZ2 -0.09 -0.02 -0.07 -0.04 7.44 7.22 1xg1A11 TRP 24 HZ3 -0.48 -0.05 -0.17 -0.04 7.13 6.39 1xg1A11 TRP 24 HH2 -0.16 0.04 -0.03 -0.04 7.19 7.00 1xg1A11 VAL 25 H 0.39 0.38 -0.18 -0.55 8.24 8.28 1xg1A11 VAL 25 HA 0.09 -0.01 0.35 -0.75 4.13 3.80 1xg1A11 VAL 25 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 1xg1A11 VAL 25 HG13 0.32 0.05 0.03 -0.04 0.97 1.33 1xg1A11 VAL 25 HG23 0.18 0.08 -0.07 -0.04 0.95 1.10 1xg1A11 LYS 26 H 0.13 0.42 -0.30 -0.55 8.42 8.11 1xg1A11 LYS 26 HA -0.11 0.03 0.42 -0.75 4.32 3.90 1xg1A11 LYS 26 HB2 0.21 0.10 0.14 -0.04 1.87 2.27 1xg1A11 LYS 26 HB3 0.14 0.06 0.06 -0.04 1.79 2.01 1xg1A11 LYS 26 HG2 0.22 -0.05 0.01 -0.04 1.46 1.60 1xg1A11 LYS 26 HG3 0.56 -0.02 0.07 -0.04 1.46 2.03 1xg1A11 LYS 26 HD2 0.19 0.00 0.04 -0.04 1.69 1.89 1xg1A11 LYS 26 HD3 0.17 0.06 0.06 -0.04 1.68 1.92 1xg1A11 LYS 26 HE2 0.12 0.00 -0.00 -0.04 2.99 3.07 1xg1A11 LYS 26 HE3 0.12 -0.03 -0.05 -0.04 2.99 2.99 1xg1A11 ALA 27 H 0.09 0.46 -0.13 -0.55 8.40 8.28 1xg1A11 ALA 27 HA 0.10 0.05 0.44 -0.75 4.34 4.17 1xg1A11 ALA 27 HB3 0.26 0.06 0.10 -0.04 1.41 1.79 1xg1A11 GLY 28 H -0.20 0.73 -0.10 -0.55 8.43 8.32 1xg1A11 GLY 28 HA2 -0.06 0.02 0.39 -0.51 4.01 3.85 1xg1A11 GLY 28 HA3 -0.50 0.06 0.27 -0.51 4.01 3.34 1xg1A11 VAL 29 H -0.27 0.52 -0.34 -0.55 8.24 7.60 1xg1A11 VAL 29 HA -0.38 -0.07 0.20 -0.75 4.13 3.12 1xg1A11 VAL 29 HB -0.69 0.24 0.16 -0.04 2.12 1.78 1xg1A11 VAL 29 HG13 -0.46 -0.04 -0.08 -0.04 0.97 0.35 1xg1A11 VAL 29 HG23 -1.36 0.06 0.01 -0.04 0.95 -0.38 1xg1A11 GLN 30 H -0.08 0.39 -0.28 -0.55 8.47 7.95 1xg1A11 GLN 30 HA -0.01 0.04 0.48 -0.75 4.36 4.13 1xg1A11 GLN 30 HB2 0.03 0.03 0.11 -0.04 2.15 2.29 1xg1A11 GLN 30 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 1xg1A11 GLN 30 HG2 0.04 0.01 -0.10 -0.04 2.40 2.31 1xg1A11 GLN 30 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1xg1A11 GLN 30 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 1xg1A11 GLN 30 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1xg1A11 LYS 31 H 0.10 0.48 -0.07 -0.55 8.42 8.38 1xg1A11 LYS 31 HA 0.07 0.08 0.55 -0.75 4.32 4.26 1xg1A11 LYS 31 HB2 0.20 0.01 0.07 -0.04 1.87 2.10 1xg1A11 LYS 31 HB3 0.49 -0.05 0.10 -0.04 1.79 2.30 1xg1A11 LYS 31 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 1xg1A11 LYS 31 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1xg1A11 LYS 31 HD2 0.19 -0.01 -0.04 -0.04 1.69 1.79 1xg1A11 LYS 31 HD3 0.46 -0.02 -0.07 -0.04 1.68 2.01 1xg1A11 LYS 31 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xg1A11 LYS 31 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1xg1A11 TYR 32 H 0.34 0.65 0.10 -0.55 8.29 8.83 1xg1A11 TYR 32 HA -0.05 0.10 0.71 -0.75 4.56 4.56 1xg1A11 TYR 32 HB2 -0.13 0.09 0.04 -0.04 3.06 3.02 1xg1A11 TYR 32 HB3 -0.10 -0.08 0.02 -0.04 2.98 2.77 1xg1A11 TYR 32 HD2 0.04 -0.08 -0.05 -0.04 7.15 7.01 1xg1A11 TYR 32 HE2 0.16 0.04 -0.13 -0.04 6.85 6.88 1xg1A11 GLY 33 H -0.04 0.19 -0.11 -0.55 8.43 7.92 1xg1A11 GLY 33 HA2 -0.11 0.16 0.41 -0.51 4.01 3.96 1xg1A11 GLY 33 HA3 -0.11 0.18 0.77 -0.51 4.01 4.34 1xg1A11 GLU 34 H -0.18 0.20 0.16 -0.55 8.60 8.23 1xg1A11 GLU 34 HA -0.88 -0.06 0.37 -0.75 4.29 2.96 1xg1A11 GLU 34 HB2 -0.02 0.03 0.12 -0.04 2.09 2.18 1xg1A11 GLU 34 HB3 0.13 -0.01 0.03 -0.04 1.99 2.09 1xg1A11 GLU 34 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1xg1A11 GLU 34 HG3 -0.05 0.06 0.12 -0.04 2.34 2.44 1xg1A11 GLY 35 H -2.51 0.09 0.09 -0.55 8.43 5.55 1xg1A11 GLY 35 HA2 -0.51 -0.02 0.40 -0.51 4.01 3.37 1xg1A11 GLY 35 HA3 -0.38 0.31 0.89 -0.51 4.01 4.32 1xg1A11 ASN 36 H -0.68 0.64 -0.28 -0.55 8.53 7.67 1xg1A11 ASN 36 HA -0.23 0.07 0.55 -0.75 4.76 4.39 1xg1A11 ASN 36 HB2 -0.15 0.16 0.03 -0.04 2.88 2.88 1xg1A11 ASN 36 HB3 -0.03 -0.12 0.14 -0.04 2.79 2.74 1xg1A11 ASN 36 HD21 -0.15 0.26 -0.22 -0.04 7.03 6.88 1xg1A11 ASN 36 HD22 -0.11 -0.04 -0.03 -0.04 7.74 7.52 1xg1A11 TRP 37 H -0.63 0.61 -0.49 -0.55 7.97 6.91 1xg1A11 TRP 37 HA -0.14 0.12 0.34 -0.75 4.62 4.19 1xg1A11 TRP 37 HB2 -0.04 -0.05 0.06 -0.04 3.23 3.16 1xg1A11 TRP 37 HB3 -0.09 0.04 0.07 -0.04 3.23 3.21 1xg1A11 TRP 37 HD1 -0.01 0.03 0.06 -0.04 7.22 7.25 1xg1A11 TRP 37 HE1 0.02 0.08 0.06 -0.04 10.20 10.32 1xg1A11 TRP 37 HE3 -0.20 0.00 -0.15 -0.04 7.59 7.19 1xg1A11 TRP 37 HZ2 0.10 0.11 0.03 -0.04 7.44 7.63 1xg1A11 TRP 37 HZ3 -0.55 0.11 -0.09 -0.04 7.13 6.56 1xg1A11 TRP 37 HH2 -0.70 0.08 0.01 -0.04 7.19 6.54 1xg1A11 ALA 38 H 0.13 0.20 -0.03 -0.55 8.40 8.16 1xg1A11 ALA 38 HA 0.08 0.02 0.39 -0.75 4.34 4.08 1xg1A11 ALA 38 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1xg1A11 ALA 39 H 0.04 0.08 -0.37 -0.55 8.40 7.61 1xg1A11 ALA 39 HA 0.11 0.08 0.39 -0.75 4.34 4.17 1xg1A11 ALA 39 HB3 0.20 0.03 0.04 -0.04 1.41 1.63 1xg1A11 ILE 40 H -0.01 0.29 -0.32 -0.55 8.25 7.66 1xg1A11 ILE 40 HA -0.29 0.05 0.45 -0.75 4.18 3.64 1xg1A11 ILE 40 HB -0.08 0.05 0.16 -0.04 1.89 1.98 1xg1A11 ILE 40 HG12 -0.95 -0.02 -0.02 -0.04 1.49 0.46 1xg1A11 ILE 40 HG13 -0.28 0.37 0.06 -0.04 1.21 1.32 1xg1A11 ILE 40 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.38 1xg1A11 ILE 40 HD13 -0.23 -0.03 -0.35 -0.04 0.88 0.22 1xg1A11 SER 41 H -0.00 0.62 -0.03 -0.55 8.46 8.51 1xg1A11 SER 41 HA 0.03 -0.01 0.32 -0.75 4.49 4.07 1xg1A11 SER 41 HB2 0.02 0.08 -0.10 -0.04 3.95 3.92 1xg1A11 SER 41 HB3 -0.17 -0.11 -0.12 -0.04 3.93 3.50 1xg1A11 LYS 42 H 0.10 0.31 -0.36 -0.55 8.42 7.91 1xg1A11 LYS 42 HA 0.08 0.04 0.46 -0.75 4.32 4.14 1xg1A11 LYS 42 HB2 0.07 0.03 0.11 -0.04 1.87 2.04 1xg1A11 LYS 42 HB3 0.10 0.02 0.13 -0.04 1.79 2.00 1xg1A11 LYS 42 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 1xg1A11 LYS 42 HG3 0.05 0.05 -0.14 -0.04 1.46 1.37 1xg1A11 LYS 42 HD2 0.05 0.07 0.06 -0.04 1.69 1.83 1xg1A11 LYS 42 HD3 0.05 -0.06 0.00 -0.04 1.68 1.62 1xg1A11 LYS 42 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1xg1A11 LYS 42 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1xg1A11 ASN 43 H 0.17 0.43 -0.01 -0.55 8.53 8.57 1xg1A11 ASN 43 HA 0.04 0.04 0.53 -0.75 4.76 4.61 1xg1A11 ASN 43 HB2 0.32 0.05 0.19 -0.04 2.88 3.40 1xg1A11 ASN 43 HB3 0.09 -0.06 0.02 -0.04 2.79 2.80 1xg1A11 ASN 43 HD21 0.32 0.56 0.19 -0.04 7.03 8.07 1xg1A11 ASN 43 HD22 0.13 -0.11 0.04 -0.04 7.74 7.76 1xg1A11 TYR 44 H 0.34 0.51 0.04 -0.55 8.29 8.64 1xg1A11 TYR 44 HA -0.24 0.06 0.49 -0.75 4.56 4.12 1xg1A11 TYR 44 HB2 0.39 0.21 0.07 -0.04 3.06 3.69 1xg1A11 TYR 44 HB3 -0.48 -0.09 -0.01 -0.04 2.98 2.37 1xg1A11 TYR 44 HD2 -0.29 0.04 0.09 -0.04 7.15 6.95 1xg1A11 TYR 44 HE2 -0.21 -0.02 0.01 -0.04 6.85 6.58 1xg1A11 PRO 45 HA -0.24 0.16 0.31 -0.51 4.44 4.16 1xg1A11 PRO 45 HB2 -0.54 -0.05 0.20 -0.04 2.28 1.85 1xg1A11 PRO 45 HB3 -0.38 0.04 0.12 -0.04 2.02 1.77 1xg1A11 PRO 45 HG2 -2.93 -0.04 -0.00 -0.04 2.03 -0.98 1xg1A11 PRO 45 HG3 -0.82 0.02 0.07 -0.04 2.03 1.25 1xg1A11 PRO 45 HD2 -1.01 0.02 0.17 -0.04 3.68 2.82 1xg1A11 PRO 45 HD3 -0.59 0.18 0.19 -0.04 3.65 3.38 1xg1A11 PHE 46 H 0.10 0.74 -0.63 -0.55 8.34 7.99 1xg1A11 PHE 46 HA 0.36 -0.06 0.54 -0.75 4.62 4.70 1xg1A11 PHE 46 HB2 0.11 0.28 0.12 -0.04 3.15 3.63 1xg1A11 PHE 46 HB3 0.12 -0.07 -0.08 -0.04 3.06 3.00 1xg1A11 PHE 46 HD2 0.13 0.11 -0.07 -0.04 7.28 7.40 1xg1A11 PHE 46 HE2 0.30 0.00 -0.15 -0.04 7.38 7.49 1xg1A11 PHE 46 HZ 0.36 -0.09 -0.12 -0.04 7.32 7.43 1xg1A11 VAL 47 H 0.21 0.15 0.25 -0.55 8.24 8.30 1xg1A11 VAL 47 HA 0.09 0.21 0.86 -0.75 4.13 4.53 1xg1A11 VAL 47 HB 0.05 0.13 -0.11 -0.04 2.12 2.15 1xg1A11 VAL 47 HG13 0.06 -0.00 0.08 -0.04 0.97 1.07 1xg1A11 VAL 47 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 1xg1A11 ASN 48 H 0.04 0.23 0.04 -0.55 8.53 8.29 1xg1A11 ASN 48 HA 0.01 0.01 0.32 -0.75 4.76 4.36 1xg1A11 ASN 48 HB2 -0.04 0.25 0.27 -0.04 2.88 3.32 1xg1A11 ASN 48 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 1xg1A11 ASN 48 HD21 -0.02 0.07 -0.12 -0.04 7.03 6.92 1xg1A11 ASN 48 HD22 -0.00 0.27 -0.04 -0.04 7.74 7.93 1xg1A11 ARG 49 H 0.02 0.39 -1.01 -0.55 8.46 7.31 1xg1A11 ARG 49 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1xg1A11 ARG 49 HB2 0.13 -0.03 -0.01 -0.04 1.90 1.95 1xg1A11 ARG 49 HB3 0.02 0.01 -0.13 -0.04 1.80 1.66 1xg1A11 ARG 49 HG2 -1.31 -0.04 -0.03 -0.04 1.67 0.25 1xg1A11 ARG 49 HG3 -0.57 0.02 -0.03 -0.04 1.67 1.05 1xg1A11 ARG 49 HD2 -0.25 -0.03 -0.01 -0.04 3.22 2.90 1xg1A11 ARG 49 HD3 -0.19 0.06 0.12 -0.04 3.22 3.17 1xg1A11 THR 50 H 0.07 0.09 0.17 -0.55 8.28 8.06 1xg1A11 THR 50 HA 0.04 0.28 0.62 -0.75 4.39 4.58 1xg1A11 THR 50 HB 0.04 -0.12 0.15 -0.04 4.32 4.35 1xg1A11 THR 50 HG23 0.03 0.09 -0.01 -0.04 1.22 1.29 1xg1A11 ALA 51 H 0.04 0.25 0.13 -0.55 8.40 8.28 1xg1A11 ALA 51 HA 0.02 0.18 0.31 -0.75 4.34 4.10 1xg1A11 ALA 51 HB3 0.12 0.03 -0.08 -0.04 1.41 1.43 1xg1A11 VAL 52 H 0.03 0.12 -0.12 -0.55 8.24 7.72 1xg1A11 VAL 52 HA -0.07 0.11 0.40 -0.75 4.13 3.81 1xg1A11 VAL 52 HB 0.01 0.00 0.02 -0.04 2.12 2.12 1xg1A11 VAL 52 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 1xg1A11 VAL 52 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1xg1A11 MET 53 H 0.03 0.03 -0.49 -0.55 8.47 7.50 1xg1A11 MET 53 HA 0.04 0.11 0.39 -0.75 4.52 4.31 1xg1A11 MET 53 HB2 0.24 0.13 0.13 -0.04 2.15 2.61 1xg1A11 MET 53 HB3 0.69 0.09 -0.03 -0.04 2.03 2.74 1xg1A11 MET 53 HG2 0.10 -0.09 0.02 -0.04 2.63 2.63 1xg1A11 MET 53 HG3 0.16 0.05 0.04 -0.04 2.56 2.77 1xg1A11 MET 53 HE3 0.08 0.01 -0.05 -0.04 2.10 2.10 1xg1A11 ILE 54 H 0.00 0.41 -0.22 -0.55 8.25 7.89 1xg1A11 ILE 54 HA -0.30 0.06 0.37 -0.75 4.18 3.55 1xg1A11 ILE 54 HB -0.11 0.04 0.12 -0.04 1.89 1.90 1xg1A11 ILE 54 HG12 -0.10 -0.01 -0.07 -0.04 1.49 1.27 1xg1A11 ILE 54 HG13 -0.05 0.17 -0.05 -0.04 1.21 1.24 1xg1A11 ILE 54 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1xg1A11 ILE 54 HD13 -0.90 0.00 -0.14 -0.04 0.88 -0.20 1xg1A11 LYS 55 H -0.47 0.71 -0.11 -0.55 8.42 8.00 1xg1A11 LYS 55 HA -2.64 -0.01 0.37 -0.75 4.32 1.29 1xg1A11 LYS 55 HB2 -0.87 -0.03 0.10 -0.04 1.87 1.03 1xg1A11 LYS 55 HB3 -0.39 0.09 0.21 -0.04 1.79 1.66 1xg1A11 LYS 55 HG2 -0.30 0.03 -0.23 -0.04 1.46 0.93 1xg1A11 LYS 55 HG3 -0.30 -0.04 0.04 -0.04 1.46 1.12 1xg1A11 LYS 55 HD2 -0.07 0.00 0.01 -0.04 1.69 1.60 1xg1A11 LYS 55 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 1xg1A11 LYS 55 HE2 0.47 0.02 0.03 -0.04 2.99 3.46 1xg1A11 LYS 55 HE3 0.11 -0.07 -0.06 -0.04 2.99 2.93 1xg1A11 ASP 56 H -0.34 0.64 -0.16 -0.55 8.40 7.99 1xg1A11 ASP 56 HA -0.22 0.04 0.50 -0.75 4.63 4.20 1xg1A11 ASP 56 HB2 -0.14 0.03 0.12 -0.04 2.71 2.68 1xg1A11 ASP 56 HB3 -0.18 0.08 0.11 -0.04 2.70 2.67 1xg1A11 ARG 57 H -0.42 0.60 -0.18 -0.55 8.46 7.91 1xg1A11 ARG 57 HA -0.50 -0.01 0.39 -0.75 4.34 3.47 1xg1A11 ARG 57 HB2 -1.25 0.14 0.10 -0.04 1.90 0.85 1xg1A11 ARG 57 HB3 -0.80 0.04 0.15 -0.04 1.80 1.15 1xg1A11 ARG 57 HG2 -2.68 -0.04 -0.07 -0.04 1.67 -1.15 1xg1A11 ARG 57 HG3 -0.68 -0.01 -0.12 -0.04 1.67 0.82 1xg1A11 ARG 57 HD2 -0.65 -0.02 -0.02 -0.04 3.22 2.49 1xg1A11 ARG 57 HD3 -0.55 -0.08 0.11 -0.04 3.22 2.65 1xg1A11 TRP 58 H -0.32 0.58 -0.34 -0.55 7.97 7.35 1xg1A11 TRP 58 HA -0.22 0.02 0.37 -0.75 4.62 4.04 1xg1A11 TRP 58 HB2 -0.53 0.02 0.08 -0.04 3.23 2.76 1xg1A11 TRP 58 HB3 -0.50 0.15 0.14 -0.04 3.23 2.98 1xg1A11 TRP 58 HD1 0.28 -0.00 -0.03 -0.04 7.22 7.43 1xg1A11 TRP 58 HE1 0.16 0.01 -0.03 -0.04 10.20 10.30 1xg1A11 TRP 58 HE3 -0.05 -0.02 -0.05 -0.04 7.59 7.43 1xg1A11 TRP 58 HZ2 0.07 0.03 -0.03 -0.04 7.44 7.47 1xg1A11 TRP 58 HZ3 0.02 0.05 -0.05 -0.04 7.13 7.10 1xg1A11 TRP 58 HH2 0.04 0.06 -0.01 -0.04 7.19 7.24 1xg1A11 ARG 59 H -0.19 0.34 -0.20 -0.55 8.46 7.86 1xg1A11 ARG 59 HA -0.35 0.02 0.37 -0.75 4.34 3.63 1xg1A11 ARG 59 HB2 -0.13 -0.01 0.15 -0.04 1.90 1.87 1xg1A11 ARG 59 HB3 -0.18 0.21 0.21 -0.04 1.80 2.01 1xg1A11 ARG 59 HG2 -0.15 -0.01 -0.22 -0.04 1.67 1.25 1xg1A11 ARG 59 HG3 -0.14 -0.02 0.03 -0.04 1.67 1.50 1xg1A11 ARG 59 HD2 -0.10 0.01 0.01 -0.04 3.22 3.09 1xg1A11 ARG 59 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1xg1A11 THR 60 H -0.24 0.51 -0.15 -0.55 8.28 7.85 1xg1A11 THR 60 HA -0.17 0.02 0.42 -0.75 4.39 3.91 1xg1A11 THR 60 HB -0.18 -0.03 0.01 -0.04 4.32 4.08 1xg1A11 THR 60 HG23 -0.15 0.00 0.01 -0.04 1.22 1.04 1xg1A11 MET 61 H -0.26 0.67 -0.18 -0.55 8.47 8.15 1xg1A11 MET 61 HA -0.15 -0.01 0.40 -0.75 4.52 4.01 1xg1A11 MET 61 HB2 -0.22 0.15 0.16 -0.04 2.15 2.20 1xg1A11 MET 61 HB3 -0.07 0.01 -0.03 -0.04 2.03 1.90 1xg1A11 MET 61 HG2 -0.17 0.28 0.05 -0.04 2.63 2.76 1xg1A11 MET 61 HG3 0.11 -0.06 -0.05 -0.04 2.56 2.52 1xg1A11 MET 61 HE3 0.06 0.03 -0.01 -0.04 2.10 2.14 1xg1A11 LYS 62 H -0.53 0.59 -0.21 -0.55 8.42 7.73 1xg1A11 LYS 62 HA -0.39 -0.05 0.34 -0.75 4.32 3.47 1xg1A11 LYS 62 HB2 -0.43 0.18 0.16 -0.04 1.87 1.74 1xg1A11 LYS 62 HB3 -0.36 -0.04 0.02 -0.04 1.79 1.36 1xg1A11 LYS 62 HG2 -0.97 -0.06 -0.02 -0.04 1.46 0.37 1xg1A11 LYS 62 HG3 -1.56 0.20 0.05 -0.04 1.46 0.11 1xg1A11 LYS 62 HD2 -1.85 -0.07 -0.17 -0.04 1.69 -0.44 1xg1A11 LYS 62 HD3 -0.64 -0.03 -0.08 -0.04 1.68 0.90 1xg1A11 LYS 62 HE2 -0.25 -0.00 -0.03 -0.04 2.99 2.66 1xg1A11 LYS 62 HE3 -0.14 -0.04 -0.04 -0.04 2.99 2.73 1xg1A11 ARG 63 H -0.24 0.49 -0.19 -0.55 8.46 7.96 1xg1A11 ARG 63 HA -0.13 0.02 0.39 -0.75 4.34 3.87 1xg1A11 ARG 63 HB2 -0.14 0.03 0.12 -0.04 1.90 1.87 1xg1A11 ARG 63 HB3 -0.13 0.12 0.18 -0.04 1.80 1.93 1xg1A11 ARG 63 HG2 -0.08 0.02 -0.12 -0.04 1.67 1.44 1xg1A11 ARG 63 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 1xg1A11 ARG 63 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.08 1xg1A11 ARG 63 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.07 1xg1A11 LEU 64 H -0.14 0.53 -0.19 -0.55 8.37 8.03 1xg1A11 LEU 64 HA -0.07 0.03 0.43 -0.75 4.35 3.99 1xg1A11 LEU 64 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 1xg1A11 LEU 64 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.55 1xg1A11 LEU 64 HG -0.11 0.36 0.09 -0.04 1.64 1.94 1xg1A11 LEU 64 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.74 1xg1A11 LEU 64 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1xg1A11 GLY 65 H -0.13 0.19 -0.69 -0.55 8.43 7.26 1xg1A11 GLY 65 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 1xg1A11 GLY 65 HA3 -0.06 0.10 0.58 -0.51 4.01 4.13 1xg1A11 MET 66 H -0.10 0.64 -0.01 -0.55 8.47 8.45 1xg1A11 MET 66 HA -0.01 0.18 0.71 -0.75 4.52 4.64 1xg1A11 MET 66 HB2 -0.04 0.00 0.12 -0.04 2.15 2.20 1xg1A11 MET 66 HB3 0.01 -0.04 0.13 -0.04 2.03 2.10 1xg1A11 MET 66 HG2 -0.02 0.04 -0.12 -0.04 2.63 2.50 1xg1A11 MET 66 HG3 -0.04 0.03 -0.23 -0.04 2.56 2.27 1xg1A11 MET 66 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1xg1A11 ASN 67 H -0.03 0.24 -0.68 -0.55 8.53 7.51 1xg1A11 ASN 67 HA 0.11 0.12 0.26 -0.75 4.76 4.50 1xg1A11 ASN 67 HB2 0.24 0.00 0.00 -0.04 2.88 3.08 1xg1A11 ASN 67 HB3 -0.07 0.09 -0.37 -0.04 2.79 2.40 1xg1A11 ASN 67 HD21 0.02 0.00 -0.03 -0.04 7.03 6.97 1xg1A11 ASN 67 HD22 -0.20 0.01 -0.02 -0.04 7.74 7.48