============================================================================= 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 -31.189 12.871 -8.076 -99.200 -91.000 TRP 17 1.040 1.876 1.562 1.457 -99.200 -91.000 TRP6 17 1.020 3.916 0.397 1.513 -99.200 -91.000 TRP 24 1.040 9.076 -2.491 8.146 -99.200 -91.000 TRP6 24 1.020 7.014 -3.611 8.015 -99.200 -91.000 TYR 32 0.840 16.854 -5.804 1.827 -99.200 -91.000 TRP 37 1.040 11.022 -1.656 -6.201 -99.200 -91.000 TRP6 37 1.020 11.688 -0.085 -4.578 -99.200 -91.000 TYR 44 0.840 13.151 -4.473 5.389 -99.200 -91.000 PHE 46 1.000 7.468 -3.901 3.008 -99.200 -91.000 TRP 58 1.040 12.578 4.791 -2.757 -99.200 -91.000 TRP6 58 1.020 12.812 5.482 -0.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xg1A8 GLY 1 HA2 -0.12 -0.07 0.21 -0.51 4.01 3.51 1xg1A8 GLY 1 HA3 -0.05 -0.06 0.12 -0.51 4.01 3.52 1xg1A8 SER 2 H -0.32 0.09 0.06 -0.55 8.46 7.73 1xg1A8 SER 2 HA -0.06 0.25 0.72 -0.75 4.49 4.64 1xg1A8 SER 2 HB2 -0.06 0.01 0.18 -0.04 3.95 4.04 1xg1A8 SER 2 HB3 -0.07 0.09 -0.10 -0.04 3.93 3.81 1xg1A8 HIS 3 H -0.09 0.01 0.01 -0.55 8.41 7.79 1xg1A8 HIS 3 HA -0.00 0.21 0.77 -0.75 4.63 4.86 1xg1A8 HIS 3 HB2 -0.00 -0.05 0.07 -0.04 3.26 3.23 1xg1A8 HIS 3 HB3 -0.00 0.05 0.03 -0.04 3.20 3.23 1xg1A8 HIS 3 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 1xg1A8 HIS 3 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 1xg1A8 MET 4 H 0.06 -0.07 -0.14 -0.55 8.47 7.78 1xg1A8 MET 4 HA 0.04 0.23 0.65 -0.75 4.52 4.68 1xg1A8 MET 4 HB2 0.04 -0.02 0.02 -0.04 2.15 2.16 1xg1A8 MET 4 HB3 0.02 -0.02 0.17 -0.04 2.03 2.17 1xg1A8 MET 4 HG2 0.06 -0.02 -0.48 -0.04 2.63 2.15 1xg1A8 MET 4 HG3 0.03 -0.00 -0.06 -0.04 2.56 2.49 1xg1A8 MET 4 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1xg1A8 GLU 5 H 0.02 0.30 0.09 -0.55 8.60 8.46 1xg1A8 GLU 5 HA 0.01 0.11 0.50 -0.75 4.29 4.15 1xg1A8 GLU 5 HB2 0.00 -0.16 -0.09 -0.04 2.09 1.81 1xg1A8 GLU 5 HB3 0.01 0.20 -0.13 -0.04 1.99 2.02 1xg1A8 GLU 5 HG2 0.01 -0.02 -0.21 -0.04 2.34 2.07 1xg1A8 GLU 5 HG3 0.01 0.03 -0.19 -0.04 2.34 2.14 1xg1A8 ASP 6 H 0.00 0.17 0.10 -0.55 8.40 8.12 1xg1A8 ASP 6 HA 0.01 0.12 0.45 -0.75 4.63 4.46 1xg1A8 ASP 6 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1xg1A8 ASP 6 HB3 0.00 -0.12 0.15 -0.04 2.70 2.69 1xg1A8 SER 7 H 0.00 -0.03 -0.10 -0.55 8.46 7.78 1xg1A8 SER 7 HA 0.00 0.17 0.37 -0.75 4.49 4.29 1xg1A8 SER 7 HB2 0.00 0.00 -0.10 -0.04 3.95 3.81 1xg1A8 SER 7 HB3 0.00 0.24 0.03 -0.04 3.93 4.16 1xg1A8 THR 8 H 0.00 0.13 0.08 -0.55 8.28 7.94 1xg1A8 THR 8 HA 0.00 0.08 0.43 -0.75 4.39 4.14 1xg1A8 THR 8 HB 0.00 0.04 0.24 -0.04 4.32 4.56 1xg1A8 THR 8 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 1xg1A8 THR 9 H 0.00 0.55 0.38 -0.55 8.28 8.67 1xg1A8 THR 9 HA 0.00 0.09 0.39 -0.75 4.39 4.12 1xg1A8 THR 9 HB 0.00 0.00 0.01 -0.04 4.32 4.29 1xg1A8 THR 9 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1xg1A8 ASN 10 H 0.00 0.88 -0.19 -0.55 8.53 8.67 1xg1A8 ASN 10 HA 0.00 0.05 0.45 -0.75 4.76 4.51 1xg1A8 ASN 10 HB2 0.00 0.02 0.11 -0.04 2.88 2.98 1xg1A8 ASN 10 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 1xg1A8 ASN 10 HD21 0.00 0.09 0.13 -0.04 7.03 7.20 1xg1A8 ASN 10 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 1xg1A8 ILE 11 H 0.00 -0.01 -0.66 -0.55 8.25 7.04 1xg1A8 ILE 11 HA 0.00 0.18 0.43 -0.75 4.18 4.05 1xg1A8 ILE 11 HB 0.00 0.06 0.08 -0.04 1.89 1.99 1xg1A8 ILE 11 HG12 0.00 -0.19 -0.12 -0.04 1.49 1.14 1xg1A8 ILE 11 HG13 0.00 0.09 -0.26 -0.04 1.21 1.00 1xg1A8 ILE 11 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 1xg1A8 ILE 11 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1xg1A8 THR 12 H 0.00 0.26 -0.59 -0.55 8.28 7.40 1xg1A8 THR 12 HA 0.00 0.14 0.67 -0.75 4.39 4.45 1xg1A8 THR 12 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1xg1A8 THR 12 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1xg1A8 LYS 13 H 0.01 0.11 -0.04 -0.55 8.42 7.94 1xg1A8 LYS 13 HA 0.02 0.08 0.66 -0.75 4.32 4.32 1xg1A8 LYS 13 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 1xg1A8 LYS 13 HB3 0.03 -0.11 0.01 -0.04 1.79 1.68 1xg1A8 LYS 13 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 1xg1A8 LYS 13 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1xg1A8 LYS 13 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1xg1A8 LYS 13 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1xg1A8 LYS 13 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 1xg1A8 LYS 13 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1xg1A8 LYS 14 H 0.03 0.12 0.10 -0.55 8.42 8.12 1xg1A8 LYS 14 HA 0.02 0.12 0.51 -0.75 4.32 4.23 1xg1A8 LYS 14 HB2 0.02 -0.03 0.17 -0.04 1.87 1.98 1xg1A8 LYS 14 HB3 0.02 0.16 -0.14 -0.04 1.79 1.78 1xg1A8 LYS 14 HG2 0.02 0.10 -0.25 -0.04 1.46 1.29 1xg1A8 LYS 14 HG3 0.02 -0.04 -0.11 -0.04 1.46 1.30 1xg1A8 LYS 14 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1xg1A8 LYS 14 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1xg1A8 LYS 14 HE2 0.01 0.14 -0.25 -0.04 2.99 2.85 1xg1A8 LYS 14 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 1xg1A8 GLN 15 H 0.07 0.05 0.04 -0.55 8.47 8.08 1xg1A8 GLN 15 HA 0.13 0.16 0.49 -0.75 4.36 4.39 1xg1A8 GLN 15 HB2 0.23 -0.00 0.14 -0.04 2.15 2.48 1xg1A8 GLN 15 HB3 0.10 0.14 -0.15 -0.04 2.02 2.06 1xg1A8 GLN 15 HG2 0.09 0.00 0.00 -0.04 2.40 2.46 1xg1A8 GLN 15 HG3 0.04 0.04 -0.02 -0.04 2.39 2.41 1xg1A8 GLN 15 HE21 0.01 0.02 -0.06 -0.04 6.97 6.91 1xg1A8 GLN 15 HE22 0.01 0.14 -0.01 -0.04 7.69 7.79 1xg1A8 LYS 16 H 0.08 0.10 0.01 -0.55 8.42 8.06 1xg1A8 LYS 16 HA 0.15 0.07 0.46 -0.75 4.32 4.25 1xg1A8 LYS 16 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 1xg1A8 LYS 16 HB3 0.05 0.04 -0.04 -0.04 1.79 1.80 1xg1A8 LYS 16 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1xg1A8 LYS 16 HG3 0.04 -0.08 -0.02 -0.04 1.46 1.35 1xg1A8 LYS 16 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1xg1A8 LYS 16 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1xg1A8 LYS 16 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1xg1A8 LYS 16 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1xg1A8 TRP 17 H 0.26 0.20 0.19 -0.55 7.97 8.08 1xg1A8 TRP 17 HA -0.02 0.14 0.92 -0.75 4.62 4.91 1xg1A8 TRP 17 HB2 -0.02 0.02 0.07 -0.04 3.23 3.26 1xg1A8 TRP 17 HB3 -0.04 0.03 -0.09 -0.04 3.23 3.08 1xg1A8 TRP 17 HD1 -0.01 0.37 -0.48 -0.04 7.22 7.06 1xg1A8 TRP 17 HE1 -0.01 -0.04 -0.08 -0.04 10.20 10.02 1xg1A8 TRP 17 HE3 0.02 -0.05 -0.31 -0.04 7.59 7.21 1xg1A8 TRP 17 HZ2 -0.03 -0.18 -0.48 -0.04 7.44 6.70 1xg1A8 TRP 17 HZ3 0.50 0.14 -0.18 -0.04 7.13 7.55 1xg1A8 TRP 17 HH2 0.00 -0.04 -0.15 -0.04 7.19 6.97 1xg1A8 THR 18 H -0.07 0.14 0.14 -0.55 8.28 7.94 1xg1A8 THR 18 HA -0.01 0.19 0.58 -0.75 4.39 4.40 1xg1A8 THR 18 HB -0.10 -0.03 0.15 -0.04 4.32 4.30 1xg1A8 THR 18 HG23 -0.07 0.05 0.02 -0.04 1.22 1.17 1xg1A8 VAL 19 H -0.05 0.21 0.19 -0.55 8.24 8.04 1xg1A8 VAL 19 HA -0.03 0.16 0.39 -0.75 4.13 3.89 1xg1A8 VAL 19 HB -0.03 0.07 0.15 -0.04 2.12 2.27 1xg1A8 VAL 19 HG13 -0.05 0.00 0.04 -0.04 0.97 0.92 1xg1A8 VAL 19 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.89 1xg1A8 GLU 20 H -0.19 0.06 -0.16 -0.55 8.60 7.76 1xg1A8 GLU 20 HA -0.32 0.14 0.42 -0.75 4.29 3.78 1xg1A8 GLU 20 HB2 -0.16 0.03 0.09 -0.04 2.09 2.01 1xg1A8 GLU 20 HB3 -0.41 -0.05 0.07 -0.04 1.99 1.57 1xg1A8 GLU 20 HG2 -0.56 0.02 -0.18 -0.04 2.34 1.57 1xg1A8 GLU 20 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1xg1A8 GLU 21 H -0.59 0.04 -0.21 -0.55 8.60 7.30 1xg1A8 GLU 21 HA -2.06 0.09 0.35 -0.75 4.29 1.91 1xg1A8 GLU 21 HB2 -0.18 0.03 0.13 -0.04 2.09 2.03 1xg1A8 GLU 21 HB3 -0.14 0.03 -0.02 -0.04 1.99 1.82 1xg1A8 GLU 21 HG2 -0.21 0.03 0.08 -0.04 2.34 2.20 1xg1A8 GLU 21 HG3 -0.65 -0.03 0.07 -0.04 2.34 1.69 1xg1A8 SER 22 H -0.09 0.43 -0.38 -0.55 8.46 7.88 1xg1A8 SER 22 HA 0.21 0.02 0.39 -0.75 4.49 4.35 1xg1A8 SER 22 HB2 -0.00 0.14 0.06 -0.04 3.95 4.11 1xg1A8 SER 22 HB3 0.02 0.01 0.03 -0.04 3.93 3.94 1xg1A8 GLU 23 H -0.24 0.35 -0.33 -0.55 8.60 7.84 1xg1A8 GLU 23 HA 0.03 0.07 0.45 -0.75 4.29 4.09 1xg1A8 GLU 23 HB2 -0.23 0.20 0.20 -0.04 2.09 2.22 1xg1A8 GLU 23 HB3 0.04 -0.05 0.03 -0.04 1.99 1.98 1xg1A8 GLU 23 HG2 -0.09 0.32 0.13 -0.04 2.34 2.66 1xg1A8 GLU 23 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.22 1xg1A8 TRP 24 H -0.33 0.36 -0.26 -0.55 7.97 7.20 1xg1A8 TRP 24 HA -0.23 0.04 0.39 -0.75 4.62 4.06 1xg1A8 TRP 24 HB2 -0.39 0.15 0.08 -0.04 3.23 3.04 1xg1A8 TRP 24 HB3 -0.70 -0.02 -0.01 -0.04 3.23 2.46 1xg1A8 TRP 24 HD1 0.06 -0.05 -0.07 -0.04 7.22 7.12 1xg1A8 TRP 24 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.10 1xg1A8 TRP 24 HE3 -2.03 0.01 -0.10 -0.04 7.59 5.43 1xg1A8 TRP 24 HZ2 -0.07 -0.01 -0.07 -0.04 7.44 7.25 1xg1A8 TRP 24 HZ3 -0.41 -0.08 -0.14 -0.04 7.13 6.46 1xg1A8 TRP 24 HH2 -0.13 0.05 -0.02 -0.04 7.19 7.04 1xg1A8 VAL 25 H 0.30 0.39 -0.23 -0.55 8.24 8.15 1xg1A8 VAL 25 HA 0.10 -0.01 0.37 -0.75 4.13 3.84 1xg1A8 VAL 25 HB 0.11 -0.05 0.02 -0.04 2.12 2.16 1xg1A8 VAL 25 HG13 0.37 0.04 0.02 -0.04 0.97 1.36 1xg1A8 VAL 25 HG23 0.22 0.07 -0.08 -0.04 0.95 1.11 1xg1A8 LYS 26 H 0.09 0.35 -0.37 -0.55 8.42 7.94 1xg1A8 LYS 26 HA -0.16 0.03 0.43 -0.75 4.32 3.86 1xg1A8 LYS 26 HB2 0.20 0.14 0.18 -0.04 1.87 2.35 1xg1A8 LYS 26 HB3 0.11 0.06 0.13 -0.04 1.79 2.05 1xg1A8 LYS 26 HG2 0.23 -0.03 -0.00 -0.04 1.46 1.62 1xg1A8 LYS 26 HG3 0.58 -0.03 0.09 -0.04 1.46 2.05 1xg1A8 LYS 26 HD2 0.15 -0.05 0.03 -0.04 1.69 1.78 1xg1A8 LYS 26 HD3 0.16 0.12 0.08 -0.04 1.68 2.00 1xg1A8 LYS 26 HE2 0.10 0.01 0.05 -0.04 2.99 3.12 1xg1A8 LYS 26 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 1xg1A8 ALA 27 H 0.03 0.59 -0.02 -0.55 8.40 8.46 1xg1A8 ALA 27 HA 0.06 0.07 0.46 -0.75 4.34 4.17 1xg1A8 ALA 27 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1xg1A8 GLY 28 H -0.22 0.75 -0.11 -0.55 8.43 8.30 1xg1A8 GLY 28 HA2 -0.08 0.02 0.40 -0.51 4.01 3.84 1xg1A8 GLY 28 HA3 -0.42 0.08 0.29 -0.51 4.01 3.45 1xg1A8 VAL 29 H -0.37 0.52 -0.31 -0.55 8.24 7.54 1xg1A8 VAL 29 HA -0.37 -0.09 0.22 -0.75 4.13 3.14 1xg1A8 VAL 29 HB -0.91 0.20 0.12 -0.04 2.12 1.49 1xg1A8 VAL 29 HG13 -0.28 -0.05 -0.05 -0.04 0.97 0.56 1xg1A8 VAL 29 HG23 -1.32 0.03 0.03 -0.04 0.95 -0.35 1xg1A8 GLN 30 H -0.13 0.34 -0.27 -0.55 8.47 7.87 1xg1A8 GLN 30 HA 0.00 0.03 0.42 -0.75 4.36 4.07 1xg1A8 GLN 30 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 1xg1A8 GLN 30 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1xg1A8 GLN 30 HG2 0.05 0.01 -0.08 -0.04 2.40 2.34 1xg1A8 GLN 30 HG3 0.05 -0.03 0.05 -0.04 2.39 2.42 1xg1A8 GLN 30 HE21 0.05 0.01 -0.04 -0.04 6.97 6.94 1xg1A8 GLN 30 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.65 1xg1A8 LYS 31 H 0.08 0.45 -0.19 -0.55 8.42 8.21 1xg1A8 LYS 31 HA 0.08 0.09 0.59 -0.75 4.32 4.32 1xg1A8 LYS 31 HB2 0.19 -0.00 0.06 -0.04 1.87 2.07 1xg1A8 LYS 31 HB3 0.47 -0.06 0.11 -0.04 1.79 2.27 1xg1A8 LYS 31 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 1xg1A8 LYS 31 HG3 0.07 -0.02 0.00 -0.04 1.46 1.47 1xg1A8 LYS 31 HD2 0.54 -0.03 -0.07 -0.04 1.69 2.09 1xg1A8 LYS 31 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.61 1xg1A8 LYS 31 HE2 0.11 -0.03 -0.04 -0.04 2.99 2.99 1xg1A8 LYS 31 HE3 0.10 -0.00 -0.03 -0.04 2.99 3.02 1xg1A8 TYR 32 H 0.38 0.57 0.11 -0.55 8.29 8.80 1xg1A8 TYR 32 HA -0.04 0.07 0.63 -0.75 4.56 4.47 1xg1A8 TYR 32 HB2 -0.09 0.05 0.12 -0.04 3.06 3.10 1xg1A8 TYR 32 HB3 -0.08 -0.08 -0.00 -0.04 2.98 2.78 1xg1A8 TYR 32 HD2 0.05 -0.08 -0.05 -0.04 7.15 7.02 1xg1A8 TYR 32 HE2 0.12 0.05 -0.09 -0.04 6.85 6.89 1xg1A8 GLY 33 H -0.03 0.20 0.03 -0.55 8.43 8.09 1xg1A8 GLY 33 HA2 -0.09 0.16 0.37 -0.51 4.01 3.95 1xg1A8 GLY 33 HA3 -0.09 0.18 0.82 -0.51 4.01 4.41 1xg1A8 GLU 34 H -0.17 0.24 0.16 -0.55 8.60 8.28 1xg1A8 GLU 34 HA -0.82 -0.06 0.41 -0.75 4.29 3.07 1xg1A8 GLU 34 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 1xg1A8 GLU 34 HB3 -0.01 0.04 0.16 -0.04 1.99 2.13 1xg1A8 GLU 34 HG2 0.15 0.01 -0.22 -0.04 2.34 2.24 1xg1A8 GLU 34 HG3 0.45 -0.05 0.02 -0.04 2.34 2.73 1xg1A8 GLY 35 H -2.17 0.09 0.12 -0.55 8.43 5.92 1xg1A8 GLY 35 HA2 -0.54 -0.01 0.39 -0.51 4.01 3.34 1xg1A8 GLY 35 HA3 -0.35 0.30 0.88 -0.51 4.01 4.33 1xg1A8 ASN 36 H -0.63 0.62 -0.15 -0.55 8.53 7.82 1xg1A8 ASN 36 HA -0.20 0.10 0.59 -0.75 4.76 4.49 1xg1A8 ASN 36 HB2 -0.15 0.18 0.08 -0.04 2.88 2.95 1xg1A8 ASN 36 HB3 -0.03 -0.13 0.16 -0.04 2.79 2.75 1xg1A8 ASN 36 HD21 -0.12 0.19 -0.22 -0.04 7.03 6.84 1xg1A8 ASN 36 HD22 -0.09 0.02 -0.09 -0.04 7.74 7.54 1xg1A8 TRP 37 H -0.55 0.59 -0.47 -0.55 7.97 7.00 1xg1A8 TRP 37 HA -0.10 0.10 0.35 -0.75 4.62 4.22 1xg1A8 TRP 37 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.21 1xg1A8 TRP 37 HB3 -0.06 0.08 0.10 -0.04 3.23 3.31 1xg1A8 TRP 37 HD1 0.00 0.05 0.06 -0.04 7.22 7.29 1xg1A8 TRP 37 HE1 0.03 0.09 0.06 -0.04 10.20 10.33 1xg1A8 TRP 37 HE3 -0.14 -0.01 -0.12 -0.04 7.59 7.28 1xg1A8 TRP 37 HZ2 0.13 0.10 0.02 -0.04 7.44 7.65 1xg1A8 TRP 37 HZ3 -0.38 0.10 -0.07 -0.04 7.13 6.74 1xg1A8 TRP 37 HH2 -0.37 0.08 0.01 -0.04 7.19 6.86 1xg1A8 ALA 38 H 0.12 0.19 -0.08 -0.55 8.40 8.08 1xg1A8 ALA 38 HA 0.08 0.05 0.44 -0.75 4.34 4.15 1xg1A8 ALA 38 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1xg1A8 ALA 39 H 0.04 0.05 -0.34 -0.55 8.40 7.61 1xg1A8 ALA 39 HA 0.10 0.10 0.42 -0.75 4.34 4.20 1xg1A8 ALA 39 HB3 0.13 0.04 0.06 -0.04 1.41 1.60 1xg1A8 ILE 40 H 0.03 0.40 -0.21 -0.55 8.25 7.93 1xg1A8 ILE 40 HA -0.18 0.06 0.45 -0.75 4.18 3.76 1xg1A8 ILE 40 HB 0.01 0.02 0.13 -0.04 1.89 2.01 1xg1A8 ILE 40 HG12 -0.79 -0.00 -0.02 -0.04 1.49 0.64 1xg1A8 ILE 40 HG13 -0.19 0.29 0.02 -0.04 1.21 1.29 1xg1A8 ILE 40 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1xg1A8 ILE 40 HD13 -0.23 -0.06 -0.31 -0.04 0.88 0.24 1xg1A8 SER 41 H 0.03 0.53 -0.08 -0.55 8.46 8.40 1xg1A8 SER 41 HA 0.14 0.01 0.35 -0.75 4.49 4.24 1xg1A8 SER 41 HB2 0.01 0.05 -0.06 -0.04 3.95 3.91 1xg1A8 SER 41 HB3 -0.20 -0.09 -0.05 -0.04 3.93 3.54 1xg1A8 LYS 42 H 0.10 0.30 -0.34 -0.55 8.42 7.93 1xg1A8 LYS 42 HA 0.06 0.01 0.40 -0.75 4.32 4.04 1xg1A8 LYS 42 HB2 0.06 0.09 0.15 -0.04 1.87 2.13 1xg1A8 LYS 42 HB3 0.09 0.05 0.11 -0.04 1.79 1.99 1xg1A8 LYS 42 HG2 0.04 -0.07 -0.01 -0.04 1.46 1.37 1xg1A8 LYS 42 HG3 0.04 0.03 -0.12 -0.04 1.46 1.36 1xg1A8 LYS 42 HD2 0.04 0.07 0.08 -0.04 1.69 1.83 1xg1A8 LYS 42 HD3 0.04 -0.06 0.02 -0.04 1.68 1.63 1xg1A8 LYS 42 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1xg1A8 LYS 42 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1xg1A8 ASN 43 H 0.15 0.33 -0.15 -0.55 8.53 8.31 1xg1A8 ASN 43 HA 0.00 0.06 0.57 -0.75 4.76 4.63 1xg1A8 ASN 43 HB2 0.24 0.04 0.18 -0.04 2.88 3.29 1xg1A8 ASN 43 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 1xg1A8 ASN 43 HD21 0.31 0.54 0.17 -0.04 7.03 8.01 1xg1A8 ASN 43 HD22 0.10 -0.11 0.03 -0.04 7.74 7.72 1xg1A8 TYR 44 H 0.25 0.53 0.09 -0.55 8.29 8.62 1xg1A8 TYR 44 HA -0.33 0.05 0.47 -0.75 4.56 4.00 1xg1A8 TYR 44 HB2 0.32 0.16 0.07 -0.04 3.06 3.57 1xg1A8 TYR 44 HB3 -0.73 -0.09 -0.04 -0.04 2.98 2.08 1xg1A8 TYR 44 HD2 -0.50 0.07 0.09 -0.04 7.15 6.77 1xg1A8 TYR 44 HE2 -0.34 -0.02 0.00 -0.04 6.85 6.44 1xg1A8 PRO 45 HA -0.21 0.18 0.31 -0.51 4.44 4.22 1xg1A8 PRO 45 HB2 -0.34 -0.06 0.21 -0.04 2.28 2.05 1xg1A8 PRO 45 HB3 -0.29 0.05 0.12 -0.04 2.02 1.87 1xg1A8 PRO 45 HG2 -2.25 -0.05 0.01 -0.04 2.03 -0.31 1xg1A8 PRO 45 HG3 -0.58 0.02 0.07 -0.04 2.03 1.50 1xg1A8 PRO 45 HD2 -1.15 0.01 0.16 -0.04 3.68 2.67 1xg1A8 PRO 45 HD3 -0.54 0.20 0.20 -0.04 3.65 3.46 1xg1A8 PHE 46 H 0.11 0.82 -0.31 -0.55 8.34 8.41 1xg1A8 PHE 46 HA 0.42 -0.09 0.46 -0.75 4.62 4.66 1xg1A8 PHE 46 HB2 0.08 0.19 0.12 -0.04 3.15 3.49 1xg1A8 PHE 46 HB3 0.06 0.01 -0.08 -0.04 3.06 3.01 1xg1A8 PHE 46 HD2 0.07 0.13 -0.06 -0.04 7.28 7.38 1xg1A8 PHE 46 HE2 0.37 0.02 -0.15 -0.04 7.38 7.58 1xg1A8 PHE 46 HZ 0.27 -0.08 -0.20 -0.04 7.32 7.27 1xg1A8 VAL 47 H 0.20 0.11 0.26 -0.55 8.24 8.26 1xg1A8 VAL 47 HA 0.07 0.23 0.95 -0.75 4.13 4.62 1xg1A8 VAL 47 HB 0.06 0.12 -0.03 -0.04 2.12 2.23 1xg1A8 VAL 47 HG13 0.06 -0.00 0.12 -0.04 0.97 1.10 1xg1A8 VAL 47 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1xg1A8 ASN 48 H 0.02 0.24 0.05 -0.55 8.53 8.29 1xg1A8 ASN 48 HA -0.02 0.03 0.35 -0.75 4.76 4.37 1xg1A8 ASN 48 HB2 -0.10 0.24 0.24 -0.04 2.88 3.22 1xg1A8 ASN 48 HB3 -0.06 -0.02 0.04 -0.04 2.79 2.71 1xg1A8 ASN 48 HD21 -0.05 0.08 -0.18 -0.04 7.03 6.84 1xg1A8 ASN 48 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 1xg1A8 ARG 49 H -0.07 0.55 -0.83 -0.55 8.46 7.56 1xg1A8 ARG 49 HA -0.14 -0.01 0.42 -0.75 4.34 3.86 1xg1A8 ARG 49 HB2 0.03 -0.04 -0.01 -0.04 1.90 1.85 1xg1A8 ARG 49 HB3 -0.20 0.01 -0.11 -0.04 1.80 1.46 1xg1A8 ARG 49 HG2 -2.15 -0.04 -0.03 -0.04 1.67 -0.59 1xg1A8 ARG 49 HG3 -1.20 0.01 -0.02 -0.04 1.67 0.42 1xg1A8 ARG 49 HD2 -0.30 0.34 0.20 -0.04 3.22 3.42 1xg1A8 ARG 49 HD3 -0.76 -0.13 0.10 -0.04 3.22 2.38 1xg1A8 THR 50 H 0.01 0.06 0.20 -0.55 8.28 8.01 1xg1A8 THR 50 HA 0.00 0.31 0.68 -0.75 4.39 4.63 1xg1A8 THR 50 HB 0.02 -0.12 0.18 -0.04 4.32 4.35 1xg1A8 THR 50 HG23 0.01 0.09 -0.03 -0.04 1.22 1.25 1xg1A8 ALA 51 H 0.02 0.25 0.13 -0.55 8.40 8.25 1xg1A8 ALA 51 HA 0.00 0.18 0.33 -0.75 4.34 4.10 1xg1A8 ALA 51 HB3 0.09 0.04 -0.07 -0.04 1.41 1.43 1xg1A8 VAL 52 H 0.01 0.14 -0.09 -0.55 8.24 7.76 1xg1A8 VAL 52 HA -0.09 0.10 0.42 -0.75 4.13 3.81 1xg1A8 VAL 52 HB 0.00 0.01 0.05 -0.04 2.12 2.14 1xg1A8 VAL 52 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.90 1xg1A8 VAL 52 HG23 0.02 0.02 0.05 -0.04 0.95 0.99 1xg1A8 MET 53 H 0.03 0.03 -0.42 -0.55 8.47 7.56 1xg1A8 MET 53 HA 0.11 0.11 0.37 -0.75 4.52 4.35 1xg1A8 MET 53 HB2 0.19 0.14 0.14 -0.04 2.15 2.58 1xg1A8 MET 53 HB3 0.64 0.07 -0.00 -0.04 2.03 2.70 1xg1A8 MET 53 HG2 0.16 0.10 0.05 -0.04 2.63 2.90 1xg1A8 MET 53 HG3 0.08 -0.08 0.08 -0.04 2.56 2.60 1xg1A8 MET 53 HE3 0.02 0.03 0.03 -0.04 2.10 2.14 1xg1A8 ILE 54 H 0.02 0.41 -0.30 -0.55 8.25 7.83 1xg1A8 ILE 54 HA -0.06 0.05 0.40 -0.75 4.18 3.82 1xg1A8 ILE 54 HB -0.11 0.09 0.15 -0.04 1.89 1.98 1xg1A8 ILE 54 HG12 -0.16 -0.03 -0.07 -0.04 1.49 1.19 1xg1A8 ILE 54 HG13 -0.08 0.25 -0.03 -0.04 1.21 1.31 1xg1A8 ILE 54 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1xg1A8 ILE 54 HD13 -0.73 0.00 -0.12 -0.04 0.88 -0.01 1xg1A8 LYS 55 H -0.52 0.60 -0.06 -0.55 8.42 7.89 1xg1A8 LYS 55 HA -2.63 -0.01 0.39 -0.75 4.32 1.31 1xg1A8 LYS 55 HB2 -0.98 -0.04 0.12 -0.04 1.87 0.92 1xg1A8 LYS 55 HB3 -0.40 0.10 0.22 -0.04 1.79 1.66 1xg1A8 LYS 55 HG2 -0.25 0.04 -0.22 -0.04 1.46 0.98 1xg1A8 LYS 55 HG3 -0.24 -0.04 0.05 -0.04 1.46 1.19 1xg1A8 LYS 55 HD2 0.08 0.03 -0.00 -0.04 1.69 1.75 1xg1A8 LYS 55 HD3 0.10 -0.04 0.02 -0.04 1.68 1.72 1xg1A8 LYS 55 HE2 -0.08 -0.08 0.06 -0.04 2.99 2.85 1xg1A8 LYS 55 HE3 -0.07 0.04 -0.02 -0.04 2.99 2.89 1xg1A8 ASP 56 H -0.31 0.68 -0.15 -0.55 8.40 8.07 1xg1A8 ASP 56 HA -0.19 0.04 0.47 -0.75 4.63 4.21 1xg1A8 ASP 56 HB2 -0.11 0.03 0.11 -0.04 2.71 2.69 1xg1A8 ASP 56 HB3 -0.12 0.08 0.10 -0.04 2.70 2.72 1xg1A8 ARG 57 H -0.34 0.56 -0.16 -0.55 8.46 7.96 1xg1A8 ARG 57 HA -0.48 -0.00 0.40 -0.75 4.34 3.50 1xg1A8 ARG 57 HB2 -1.24 0.09 0.12 -0.04 1.90 0.83 1xg1A8 ARG 57 HB3 -0.73 0.03 0.21 -0.04 1.80 1.27 1xg1A8 ARG 57 HG2 -2.60 -0.04 -0.06 -0.04 1.67 -1.07 1xg1A8 ARG 57 HG3 -0.63 -0.00 -0.18 -0.04 1.67 0.81 1xg1A8 ARG 57 HD2 -0.72 -0.01 -0.02 -0.04 3.22 2.42 1xg1A8 ARG 57 HD3 -0.55 -0.09 0.09 -0.04 3.22 2.63 1xg1A8 TRP 58 H -0.28 0.65 -0.21 -0.55 7.97 7.59 1xg1A8 TRP 58 HA -0.18 0.03 0.40 -0.75 4.62 4.12 1xg1A8 TRP 58 HB2 -0.28 0.02 0.09 -0.04 3.23 3.03 1xg1A8 TRP 58 HB3 -0.27 0.08 0.11 -0.04 3.23 3.10 1xg1A8 TRP 58 HD1 0.36 -0.01 -0.05 -0.04 7.22 7.48 1xg1A8 TRP 58 HE1 0.13 0.01 -0.02 -0.04 10.20 10.28 1xg1A8 TRP 58 HE3 -0.04 -0.03 -0.08 -0.04 7.59 7.39 1xg1A8 TRP 58 HZ2 0.05 0.03 -0.01 -0.04 7.44 7.47 1xg1A8 TRP 58 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 1xg1A8 TRP 58 HH2 0.03 0.06 0.03 -0.04 7.19 7.27 1xg1A8 ARG 59 H -0.14 0.35 -0.23 -0.55 8.46 7.88 1xg1A8 ARG 59 HA -0.25 0.02 0.38 -0.75 4.34 3.73 1xg1A8 ARG 59 HB2 -0.14 0.22 0.22 -0.04 1.90 2.14 1xg1A8 ARG 59 HB3 -0.12 -0.03 0.03 -0.04 1.80 1.63 1xg1A8 ARG 59 HG2 -0.04 -0.03 0.06 -0.04 1.67 1.61 1xg1A8 ARG 59 HG3 -0.03 0.09 0.12 -0.04 1.67 1.80 1xg1A8 ARG 59 HD2 -0.08 0.00 0.03 -0.04 3.22 3.14 1xg1A8 ARG 59 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1xg1A8 THR 60 H -0.22 0.51 -0.18 -0.55 8.28 7.84 1xg1A8 THR 60 HA -0.17 0.03 0.44 -0.75 4.39 3.93 1xg1A8 THR 60 HB -0.18 -0.04 0.00 -0.04 4.32 4.07 1xg1A8 THR 60 HG23 -0.15 0.03 -0.00 -0.04 1.22 1.06 1xg1A8 MET 61 H -0.28 0.74 -0.10 -0.55 8.47 8.29 1xg1A8 MET 61 HA -0.19 0.00 0.34 -0.75 4.52 3.92 1xg1A8 MET 61 HB2 -0.40 0.13 0.14 -0.04 2.15 1.98 1xg1A8 MET 61 HB3 -0.19 0.02 -0.08 -0.04 2.03 1.74 1xg1A8 MET 61 HG2 -0.21 0.17 0.07 -0.04 2.63 2.62 1xg1A8 MET 61 HG3 0.10 -0.07 -0.05 -0.04 2.56 2.50 1xg1A8 MET 61 HE3 0.08 0.03 0.01 -0.04 2.10 2.18 1xg1A8 LYS 62 H -0.53 0.54 -0.27 -0.55 8.42 7.61 1xg1A8 LYS 62 HA -0.37 -0.06 0.40 -0.75 4.32 3.54 1xg1A8 LYS 62 HB2 -0.38 0.16 0.15 -0.04 1.87 1.75 1xg1A8 LYS 62 HB3 -0.32 -0.04 0.02 -0.04 1.79 1.42 1xg1A8 LYS 62 HG2 -0.81 -0.06 -0.00 -0.04 1.46 0.55 1xg1A8 LYS 62 HG3 -1.39 0.17 0.07 -0.04 1.46 0.27 1xg1A8 LYS 62 HD2 -1.25 -0.07 -0.09 -0.04 1.69 0.24 1xg1A8 LYS 62 HD3 -0.58 -0.01 -0.10 -0.04 1.68 0.95 1xg1A8 LYS 62 HE2 -0.22 0.02 -0.01 -0.04 2.99 2.74 1xg1A8 LYS 62 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.73 1xg1A8 ARG 63 H -0.23 0.48 -0.11 -0.55 8.46 8.05 1xg1A8 ARG 63 HA -0.12 0.02 0.42 -0.75 4.34 3.91 1xg1A8 ARG 63 HB2 -0.13 0.05 0.14 -0.04 1.90 1.92 1xg1A8 ARG 63 HB3 -0.13 0.06 0.16 -0.04 1.80 1.85 1xg1A8 ARG 63 HG2 -0.08 0.01 -0.12 -0.04 1.67 1.43 1xg1A8 ARG 63 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.58 1xg1A8 ARG 63 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1xg1A8 ARG 63 HD3 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1xg1A8 LEU 64 H -0.15 0.66 -0.15 -0.55 8.37 8.18 1xg1A8 LEU 64 HA -0.08 0.03 0.44 -0.75 4.35 4.00 1xg1A8 LEU 64 HB2 -0.11 0.03 0.01 -0.04 1.64 1.52 1xg1A8 LEU 64 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 1xg1A8 LEU 64 HG -0.12 0.29 0.05 -0.04 1.64 1.82 1xg1A8 LEU 64 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 1xg1A8 LEU 64 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 1xg1A8 GLY 65 H -0.13 0.18 -0.65 -0.55 8.43 7.29 1xg1A8 GLY 65 HA2 -0.10 0.01 0.32 -0.51 4.01 3.74 1xg1A8 GLY 65 HA3 -0.07 0.09 0.57 -0.51 4.01 4.09 1xg1A8 MET 66 H -0.13 0.64 0.06 -0.55 8.47 8.49 1xg1A8 MET 66 HA -0.03 0.19 0.82 -0.75 4.52 4.75 1xg1A8 MET 66 HB2 -0.07 -0.00 0.09 -0.04 2.15 2.12 1xg1A8 MET 66 HB3 -0.02 -0.05 0.14 -0.04 2.03 2.06 1xg1A8 MET 66 HG2 -0.03 0.06 -0.12 -0.04 2.63 2.50 1xg1A8 MET 66 HG3 -0.06 0.04 -0.55 -0.04 2.56 1.95 1xg1A8 MET 66 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 1xg1A8 ASN 67 H -0.05 0.14 -0.26 -0.55 8.53 7.81 1xg1A8 ASN 67 HA 0.09 0.15 0.33 -0.75 4.76 4.58 1xg1A8 ASN 67 HB2 0.18 0.02 0.02 -0.04 2.88 3.05 1xg1A8 ASN 67 HB3 -0.19 0.07 -0.32 -0.04 2.79 2.32 1xg1A8 ASN 67 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 1xg1A8 ASN 67 HD22 -0.21 0.02 -0.01 -0.04 7.74 7.50