============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 47.117 33.140 40.791 -99.200 -91.000 TRP 19 1.040 42.595 38.451 30.392 -99.200 -91.000 TRP6 19 1.020 41.224 39.235 28.660 -99.200 -91.000 TRP 26 1.040 37.358 30.262 43.407 -99.200 -91.000 TRP6 26 1.020 35.237 29.390 44.117 -99.200 -91.000 TYR 27 0.840 36.153 29.273 36.370 -99.200 -91.000 TYR 36 0.840 42.159 32.061 41.090 -99.200 -91.000 HIS 43 0.900 41.634 45.392 25.114 -99.200 -91.000 TYR 50 0.840 42.069 33.227 30.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqvA1 SER 20 H -0.11 0.09 0.07 -0.55 8.46 7.97 2gqvA1 SER 20 HA -0.05 0.02 0.18 -0.75 4.49 3.89 2gqvA1 SER 20 HB2 -0.05 -0.14 0.13 -0.04 3.95 3.85 2gqvA1 SER 20 HB3 -0.04 0.05 0.10 -0.04 3.93 4.00 2gqvA1 ASN 21 H -0.02 0.12 0.03 -0.55 8.53 8.11 2gqvA1 ASN 21 HA -0.01 0.19 0.59 -0.75 4.76 4.77 2gqvA1 ASN 21 HB2 0.01 -0.02 0.00 -0.04 2.88 2.82 2gqvA1 ASN 21 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 2gqvA1 ASN 21 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 2gqvA1 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2gqvA1 ALA 22 H -0.02 0.11 -0.91 -0.55 8.40 7.04 2gqvA1 ALA 22 HA 0.08 -0.02 0.35 -0.75 4.34 3.99 2gqvA1 ALA 22 HB3 0.09 -0.00 0.01 -0.04 1.41 1.47 2gqvA1 THR 23 H 0.06 0.05 0.17 -0.55 8.28 8.01 2gqvA1 THR 23 HA -0.17 0.12 0.39 -0.75 4.39 3.97 2gqvA1 THR 23 HB -0.57 -0.08 0.08 -0.04 4.32 3.72 2gqvA1 THR 23 HG23 -0.80 0.01 -0.08 -0.04 1.22 0.31 2gqvA1 PHE 24 H -0.14 0.02 -0.03 -0.55 8.34 7.64 2gqvA1 PHE 24 HA -0.07 0.20 0.80 -0.75 4.62 4.79 2gqvA1 PHE 24 HB2 -0.79 -0.04 -0.09 -0.04 3.15 2.19 2gqvA1 PHE 24 HB3 -0.22 0.04 0.02 -0.04 3.06 2.86 2gqvA1 PHE 24 HD2 -0.71 0.02 -0.07 -0.04 7.28 6.47 2gqvA1 PHE 24 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.19 2gqvA1 PHE 24 HZ -0.03 0.18 -0.26 -0.04 7.32 7.16 2gqvA1 GLY 25 H 0.14 0.18 0.10 -0.55 8.43 8.30 2gqvA1 GLY 25 HA2 0.12 0.16 0.80 -0.51 4.01 4.58 2gqvA1 GLY 25 HA3 0.07 0.09 0.23 -0.51 4.01 3.89 2gqvA1 MET 26 H 0.08 0.12 0.09 -0.55 8.47 8.21 2gqvA1 MET 26 HA 0.10 0.06 0.32 -0.75 4.52 4.24 2gqvA1 MET 26 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 2gqvA1 MET 26 HB3 0.06 0.08 0.01 -0.04 2.03 2.14 2gqvA1 MET 26 HG2 0.08 -0.06 0.03 -0.04 2.63 2.64 2gqvA1 MET 26 HG3 0.06 0.02 -0.00 -0.04 2.56 2.60 2gqvA1 MET 26 HE3 0.08 0.07 -0.03 -0.04 2.10 2.18 2gqvA1 GLY 27 H 0.06 0.64 0.34 -0.55 8.43 8.92 2gqvA1 GLY 27 HA2 0.03 0.00 0.39 -0.51 4.01 3.92 2gqvA1 GLY 27 HA3 0.02 0.11 0.57 -0.51 4.01 4.21 2gqvA1 ASP 28 H 0.02 0.47 -0.27 -0.55 8.40 8.07 2gqvA1 ASP 28 HA -0.02 0.04 0.60 -0.75 4.63 4.50 2gqvA1 ASP 28 HB2 -0.06 -0.00 0.14 -0.04 2.71 2.75 2gqvA1 ASP 28 HB3 -0.10 0.06 -0.04 -0.04 2.70 2.57 2gqvA1 ARG 29 H -0.05 0.17 0.27 -0.55 8.46 8.31 2gqvA1 ARG 29 HA -0.06 0.22 0.80 -0.75 4.34 4.55 2gqvA1 ARG 29 HB2 -0.04 0.04 0.11 -0.04 1.90 1.98 2gqvA1 ARG 29 HB3 -0.05 0.11 0.18 -0.04 1.80 2.01 2gqvA1 ARG 29 HG2 -0.06 0.00 -0.12 -0.04 1.67 1.45 2gqvA1 ARG 29 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 2gqvA1 ARG 29 HD2 -0.04 0.08 -0.03 -0.04 3.22 3.19 2gqvA1 ARG 29 HD3 -0.04 -0.14 -0.15 -0.04 3.22 2.85 2gqvA1 VAL 30 H -0.08 0.73 0.42 -0.55 8.24 8.76 2gqvA1 VAL 30 HA -0.17 0.22 1.01 -0.75 4.13 4.44 2gqvA1 VAL 30 HB -0.33 0.02 -0.08 -0.04 2.12 1.68 2gqvA1 VAL 30 HG13 -0.83 -0.02 -0.40 -0.04 0.97 -0.32 2gqvA1 VAL 30 HG23 -0.10 -0.00 -0.24 -0.04 0.95 0.56 2gqvA1 ARG 31 H -0.08 0.68 0.35 -0.55 8.46 8.86 2gqvA1 ARG 31 HA 0.01 0.22 0.83 -0.75 4.34 4.64 2gqvA1 ARG 31 HB2 -0.02 0.08 0.18 -0.04 1.90 2.10 2gqvA1 ARG 31 HB3 -0.04 -0.09 0.00 -0.04 1.80 1.64 2gqvA1 ARG 31 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2gqvA1 ARG 31 HG3 -0.02 0.08 -0.34 -0.04 1.67 1.35 2gqvA1 ARG 31 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 2gqvA1 ARG 31 HD3 -0.03 -0.09 -0.08 -0.04 3.22 2.98 2gqvA1 LYS 32 H 0.01 0.44 0.29 -0.55 8.42 8.60 2gqvA1 LYS 32 HA -0.10 0.24 0.80 -0.75 4.32 4.50 2gqvA1 LYS 32 HB2 -0.02 -0.20 0.21 -0.04 1.87 1.82 2gqvA1 LYS 32 HB3 -0.09 0.13 0.03 -0.04 1.79 1.82 2gqvA1 LYS 32 HG2 -0.36 -0.12 -0.05 -0.04 1.46 0.89 2gqvA1 LYS 32 HG3 -0.23 0.05 -0.12 -0.04 1.46 1.12 2gqvA1 LYS 32 HD2 -0.32 0.14 0.07 -0.04 1.69 1.53 2gqvA1 LYS 32 HD3 -1.48 -0.10 -0.11 -0.04 1.68 -0.05 2gqvA1 LYS 32 HE2 -0.15 -0.11 0.00 -0.04 2.99 2.69 2gqvA1 LYS 32 HE3 -0.23 -0.05 -0.06 -0.04 2.99 2.61 2gqvA1 LYS 33 H -0.03 0.65 0.31 -0.55 8.42 8.80 2gqvA1 LYS 33 HA -0.00 0.02 0.38 -0.75 4.32 3.96 2gqvA1 LYS 33 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2gqvA1 LYS 33 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 2gqvA1 LYS 33 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 2gqvA1 LYS 33 HG3 0.03 0.01 -0.34 -0.04 1.46 1.11 2gqvA1 LYS 33 HD2 0.03 0.16 -0.02 -0.04 1.69 1.83 2gqvA1 LYS 33 HD3 0.03 -0.10 -0.04 -0.04 1.68 1.52 2gqvA1 LYS 33 HE2 0.05 -0.12 -0.09 -0.04 2.99 2.80 2gqvA1 LYS 33 HE3 0.08 0.27 -0.27 -0.04 2.99 3.03 2gqvA1 SER 34 H -0.02 0.21 -0.08 -0.55 8.46 8.03 2gqvA1 SER 34 HA 0.00 0.17 0.67 -0.75 4.49 4.58 2gqvA1 SER 34 HB2 0.01 -0.11 0.10 -0.04 3.95 3.90 2gqvA1 SER 34 HB3 0.01 0.11 -0.23 -0.04 3.93 3.77 2gqvA1 GLY 35 H 0.01 0.09 0.09 -0.55 8.43 8.08 2gqvA1 GLY 35 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2gqvA1 GLY 35 HA3 0.02 0.02 0.46 -0.51 4.01 3.99 2gqvA1 ALA 36 H 0.03 0.06 0.17 -0.55 8.40 8.12 2gqvA1 ALA 36 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 2gqvA1 ALA 36 HB3 0.08 0.01 0.09 -0.04 1.41 1.56 2gqvA1 ALA 37 H 0.09 0.03 0.17 -0.55 8.40 8.16 2gqvA1 ALA 37 HA 0.06 0.18 0.47 -0.75 4.34 4.30 2gqvA1 ALA 37 HB3 0.05 -0.00 0.04 -0.04 1.41 1.45 2gqvA1 TRP 38 H 0.12 0.29 0.25 -0.55 7.97 8.08 2gqvA1 TRP 38 HA 0.02 0.05 0.38 -0.75 4.62 4.32 2gqvA1 TRP 38 HB2 0.05 0.15 -0.26 -0.04 3.23 3.13 2gqvA1 TRP 38 HB3 -0.11 -0.05 -0.11 -0.04 3.23 2.92 2gqvA1 TRP 38 HD1 0.14 -0.02 -0.37 -0.04 7.22 6.92 2gqvA1 TRP 38 HE1 0.12 0.25 -0.32 -0.04 10.20 10.21 2gqvA1 TRP 38 HE3 0.13 0.21 0.09 -0.04 7.59 7.97 2gqvA1 TRP 38 HZ2 0.08 0.10 -0.25 -0.04 7.44 7.32 2gqvA1 TRP 38 HZ3 0.11 0.00 -0.03 -0.04 7.13 7.17 2gqvA1 TRP 38 HH2 0.08 -0.01 -0.14 -0.04 7.19 7.08 2gqvA1 GLN 39 H -0.64 0.20 0.13 -0.55 8.47 7.62 2gqvA1 GLN 39 HA -0.04 0.35 0.95 -0.75 4.36 4.86 2gqvA1 GLN 39 HB2 -0.08 0.06 -0.22 -0.04 2.15 1.87 2gqvA1 GLN 39 HB3 -0.16 -0.10 0.01 -0.04 2.02 1.73 2gqvA1 GLN 39 HG2 -0.10 -0.05 -0.13 -0.04 2.40 2.08 2gqvA1 GLN 39 HG3 -0.07 0.17 0.03 -0.04 2.39 2.48 2gqvA1 GLN 39 HE21 -0.06 0.00 -0.06 -0.04 6.97 6.81 2gqvA1 GLN 39 HE22 -0.08 -0.02 -0.08 -0.04 7.69 7.48 2gqvA1 GLY 40 H -0.04 0.74 0.35 -0.55 8.43 8.94 2gqvA1 GLY 40 HA2 -0.08 0.00 0.36 -0.51 4.01 3.79 2gqvA1 GLY 40 HA3 -0.08 0.32 0.70 -0.51 4.01 4.44 2gqvA1 GLN 41 H 0.02 0.34 0.20 -0.55 8.47 8.48 2gqvA1 GLN 41 HA -0.01 0.37 0.73 -0.75 4.36 4.69 2gqvA1 GLN 41 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 2gqvA1 GLN 41 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 2gqvA1 GLN 41 HG2 -0.01 0.16 -0.19 -0.04 2.40 2.32 2gqvA1 GLN 41 HG3 -0.01 -0.10 -0.07 -0.04 2.39 2.17 2gqvA1 GLN 41 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2gqvA1 GLN 41 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 2gqvA1 ILE 42 H -0.00 0.69 0.24 -0.55 8.25 8.63 2gqvA1 ILE 42 HA 0.13 0.18 0.71 -0.75 4.18 4.45 2gqvA1 ILE 42 HB 0.05 -0.05 0.22 -0.04 1.89 2.07 2gqvA1 ILE 42 HG12 -0.14 0.16 0.03 -0.04 1.49 1.50 2gqvA1 ILE 42 HG13 -0.13 -0.03 -0.04 -0.04 1.21 0.96 2gqvA1 ILE 42 HG23 0.25 -0.01 -0.24 -0.04 0.93 0.89 2gqvA1 ILE 42 HD13 -0.14 -0.00 -0.14 -0.04 0.88 0.56 2gqvA1 VAL 43 H 0.17 0.67 0.40 -0.55 8.24 8.93 2gqvA1 VAL 43 HA 0.11 0.14 0.88 -0.75 4.13 4.50 2gqvA1 VAL 43 HB 0.09 -0.00 0.12 -0.04 2.12 2.29 2gqvA1 VAL 43 HG13 0.08 0.04 -0.16 -0.04 0.97 0.89 2gqvA1 VAL 43 HG23 0.12 -0.01 -0.27 -0.04 0.95 0.75 2gqvA1 GLY 44 H 0.24 0.27 0.26 -0.55 8.43 8.65 2gqvA1 GLY 44 HA2 0.22 0.09 0.33 -0.51 4.01 4.14 2gqvA1 GLY 44 HA3 0.19 0.08 0.47 -0.51 4.01 4.24 2gqvA1 TRP 45 H 0.33 0.31 0.21 -0.55 7.97 8.27 2gqvA1 TRP 45 HA -0.03 0.20 0.92 -0.75 4.62 4.95 2gqvA1 TRP 45 HB2 0.00 0.04 -0.12 -0.04 3.23 3.11 2gqvA1 TRP 45 HB3 0.02 -0.05 -0.03 -0.04 3.23 3.13 2gqvA1 TRP 45 HD1 -0.57 -0.02 0.08 -0.04 7.22 6.67 2gqvA1 TRP 45 HE1 -0.18 -0.02 0.08 -0.04 10.20 10.04 2gqvA1 TRP 45 HE3 0.01 -0.03 -0.21 -0.04 7.59 7.31 2gqvA1 TRP 45 HZ2 -0.07 0.04 -0.02 -0.04 7.44 7.35 2gqvA1 TRP 45 HZ3 -0.00 -0.00 -0.06 -0.04 7.13 7.03 2gqvA1 TRP 45 HH2 -0.03 0.00 -0.04 -0.04 7.19 7.09 2gqvA1 TYR 46 H -1.04 0.65 0.21 -0.55 8.29 7.57 2gqvA1 TYR 46 HA -0.98 0.12 0.45 -0.75 4.56 3.40 2gqvA1 TYR 46 HB2 -0.36 -0.01 0.05 -0.04 3.06 2.70 2gqvA1 TYR 46 HB3 -0.27 0.09 -0.23 -0.04 2.98 2.52 2gqvA1 TYR 46 HD2 -0.25 -0.03 -0.43 -0.04 7.15 6.40 2gqvA1 TYR 46 HE2 -0.14 0.02 -0.20 -0.04 6.85 6.49 2gqvA1 CYS 47 H -0.54 0.22 0.09 -0.55 8.50 7.72 2gqvA1 CYS 47 HA -0.60 0.26 0.72 -0.75 4.58 4.21 2gqvA1 CYS 47 HB2 -0.59 0.07 -0.06 -0.04 2.97 2.35 2gqvA1 CYS 47 HB3 -0.43 -0.07 0.06 -0.04 2.97 2.49 2gqvA1 THR 48 H -0.23 0.72 0.02 -0.55 8.28 8.24 2gqvA1 THR 48 HA -0.07 0.21 0.67 -0.75 4.39 4.45 2gqvA1 THR 48 HB -0.03 -0.06 0.12 -0.04 4.32 4.31 2gqvA1 THR 48 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 2gqvA1 ASN 49 H -0.03 0.18 0.09 -0.55 8.53 8.22 2gqvA1 ASN 49 HA -0.03 0.15 0.47 -0.75 4.76 4.59 2gqvA1 ASN 49 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.90 2gqvA1 ASN 49 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.79 2gqvA1 ASN 49 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2gqvA1 ASN 49 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 2gqvA1 LEU 50 H -0.03 0.02 -0.19 -0.55 8.37 7.63 2gqvA1 LEU 50 HA -0.02 0.16 0.52 -0.75 4.35 4.25 2gqvA1 LEU 50 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 2gqvA1 LEU 50 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2gqvA1 LEU 50 HG -0.00 0.01 -0.24 -0.04 1.64 1.37 2gqvA1 LEU 50 HD13 -0.01 0.01 0.05 -0.04 0.93 0.95 2gqvA1 LEU 50 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2gqvA1 THR 51 H -0.06 -0.05 -0.54 -0.55 8.28 7.08 2gqvA1 THR 51 HA -0.09 0.21 0.77 -0.75 4.39 4.53 2gqvA1 THR 51 HB -0.12 -0.07 -0.01 -0.04 4.32 4.07 2gqvA1 THR 51 HG23 -0.31 -0.01 -0.21 -0.04 1.22 0.65 2gqvA1 PRO 52 HA -0.13 0.14 0.40 -0.51 4.44 4.34 2gqvA1 PRO 52 HB2 -0.02 -0.00 0.05 -0.04 2.28 2.27 2gqvA1 PRO 52 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 2gqvA1 PRO 52 HG2 -0.04 -0.02 0.06 -0.04 2.03 2.00 2gqvA1 PRO 52 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 2gqvA1 PRO 52 HD2 -0.06 0.10 0.08 -0.04 3.68 3.76 2gqvA1 PRO 52 HD3 -0.05 0.31 -0.35 -0.04 3.65 3.52 2gqvA1 GLU 53 H -0.17 0.07 -0.41 -0.55 8.60 7.54 2gqvA1 GLU 53 HA -0.21 0.22 0.89 -0.75 4.29 4.43 2gqvA1 GLU 53 HB2 0.03 0.07 -0.09 -0.04 2.09 2.06 2gqvA1 GLU 53 HB3 -0.01 -0.08 0.18 -0.04 1.99 2.03 2gqvA1 GLU 53 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.19 2gqvA1 GLU 53 HG3 0.16 0.06 0.08 -0.04 2.34 2.59 2gqvA1 GLY 54 H -0.94 0.61 0.30 -0.55 8.43 7.86 2gqvA1 GLY 54 HA2 -0.32 0.12 1.00 -0.51 4.01 4.30 2gqvA1 GLY 54 HA3 -1.44 0.00 0.20 -0.51 4.01 2.26 2gqvA1 TYR 55 H 0.19 0.70 0.29 -0.55 8.29 8.92 2gqvA1 TYR 55 HA 0.23 0.19 1.03 -0.75 4.56 5.26 2gqvA1 TYR 55 HB2 0.25 0.01 -0.07 -0.04 3.06 3.21 2gqvA1 TYR 55 HB3 0.23 0.08 -0.05 -0.04 2.98 3.19 2gqvA1 TYR 55 HD2 0.29 0.09 -0.09 -0.04 7.15 7.39 2gqvA1 TYR 55 HE2 0.19 0.04 -0.08 -0.04 6.85 6.96 2gqvA1 ALA 56 H 0.31 0.45 -0.12 -0.55 8.40 8.49 2gqvA1 ALA 56 HA 0.08 0.27 0.79 -0.75 4.34 4.73 2gqvA1 ALA 56 HB3 0.10 -0.01 -0.18 -0.04 1.41 1.27 2gqvA1 VAL 57 H 0.13 0.70 0.20 -0.55 8.24 8.72 2gqvA1 VAL 57 HA 0.22 0.25 0.84 -0.75 4.13 4.69 2gqvA1 VAL 57 HB 0.52 -0.02 -0.09 -0.04 2.12 2.49 2gqvA1 VAL 57 HG13 0.33 0.02 -0.57 -0.04 0.97 0.71 2gqvA1 VAL 57 HG23 0.26 0.00 -0.44 -0.04 0.95 0.74 2gqvA1 GLU 58 H 0.19 0.58 0.18 -0.55 8.60 9.00 2gqvA1 GLU 58 HA 0.29 0.24 0.86 -0.75 4.29 4.92 2gqvA1 GLU 58 HB2 0.12 -0.03 0.01 -0.04 2.09 2.14 2gqvA1 GLU 58 HB3 0.09 -0.04 0.10 -0.04 1.99 2.10 2gqvA1 GLU 58 HG2 0.06 0.21 -0.18 -0.04 2.34 2.39 2gqvA1 GLU 58 HG3 0.12 0.04 -0.12 -0.04 2.34 2.34 2gqvA1 SER 59 H 0.23 0.66 0.29 -0.55 8.46 9.09 2gqvA1 SER 59 HA -0.53 0.15 0.44 -0.75 4.49 3.80 2gqvA1 SER 59 HB2 -1.28 0.04 0.13 -0.04 3.95 2.80 2gqvA1 SER 59 HB3 -0.18 0.22 0.19 -0.04 3.93 4.11 2gqvA1 GLU 60 H -0.27 0.63 0.51 -0.55 8.60 8.92 2gqvA1 GLU 60 HA -0.09 0.14 0.63 -0.75 4.29 4.22 2gqvA1 GLU 60 HB2 -0.09 0.02 0.11 -0.04 2.09 2.09 2gqvA1 GLU 60 HB3 -0.09 -0.05 0.14 -0.04 1.99 1.94 2gqvA1 GLU 60 HG2 -0.19 0.13 0.02 -0.04 2.34 2.26 2gqvA1 GLU 60 HG3 -0.14 0.01 -0.20 -0.04 2.34 1.97 2gqvA1 ALA 61 H -0.33 0.04 -0.06 -0.55 8.40 7.51 2gqvA1 ALA 61 HA -0.21 0.18 0.75 -0.75 4.34 4.31 2gqvA1 ALA 61 HB3 -0.50 0.00 0.04 -0.04 1.41 0.90 2gqvA1 HIS 62 H -0.21 0.00 -0.33 -0.55 8.41 7.33 2gqvA1 HIS 62 HA -0.05 0.22 0.77 -0.75 4.63 4.82 2gqvA1 HIS 62 HB2 -0.12 -0.07 0.17 -0.04 3.26 3.20 2gqvA1 HIS 62 HB3 -0.01 0.05 0.07 -0.04 3.20 3.26 2gqvA1 HIS 62 HD2 -0.19 -0.02 -0.02 -0.04 6.97 6.69 2gqvA1 HIS 62 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 2gqvA1 PRO 63 HA 0.02 0.10 0.32 -0.51 4.44 4.37 2gqvA1 PRO 63 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 2gqvA1 PRO 63 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2gqvA1 PRO 63 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2gqvA1 PRO 63 HG3 -0.01 0.09 -0.03 -0.04 2.03 2.03 2gqvA1 PRO 63 HD2 0.04 0.09 0.10 -0.04 3.68 3.86 2gqvA1 PRO 63 HD3 -0.02 0.24 -0.53 -0.04 3.65 3.30 2gqvA1 GLY 64 H 0.05 0.15 0.16 -0.55 8.43 8.24 2gqvA1 GLY 64 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 2gqvA1 GLY 64 HA3 0.05 0.14 0.59 -0.51 4.01 4.27 2gqvA1 SER 65 H 0.11 0.50 -0.32 -0.55 8.46 8.21 2gqvA1 SER 65 HA 0.14 0.08 0.71 -0.75 4.49 4.67 2gqvA1 SER 65 HB2 0.21 0.16 0.18 -0.04 3.95 4.46 2gqvA1 SER 65 HB3 0.39 -0.04 -0.01 -0.04 3.93 4.24 2gqvA1 VAL 66 H 0.14 0.24 0.21 -0.55 8.24 8.28 2gqvA1 VAL 66 HA 0.33 0.29 0.93 -0.75 4.13 4.94 2gqvA1 VAL 66 HB 0.04 0.00 0.01 -0.04 2.12 2.14 2gqvA1 VAL 66 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 2gqvA1 VAL 66 HG23 0.11 0.02 -0.29 -0.04 0.95 0.75 2gqvA1 GLN 67 H -0.00 0.59 0.28 -0.55 8.47 8.79 2gqvA1 GLN 67 HA -0.42 0.16 0.72 -0.75 4.36 4.06 2gqvA1 GLN 67 HB2 -1.67 0.00 -0.00 -0.04 2.15 0.43 2gqvA1 GLN 67 HB2 -1.67 0.00 -0.00 -0.04 2.15 0.43 2gqvA1 GLN 67 HB3 -1.12 0.00 0.02 -0.04 2.02 0.88 2gqvA1 GLN 67 HB3 -1.12 0.00 0.02 -0.04 2.02 0.88 2gqvA1 GLN 67 HG2 -0.67 0.00 -0.31 -0.04 2.40 1.38 2gqvA1 GLN 67 HG2 -0.67 0.00 -0.31 -0.04 2.40 1.38 2gqvA1 GLN 67 HG3 -2.58 -0.00 -0.11 -0.04 2.39 -0.35 2gqvA1 GLN 67 HG3 -2.58 -0.00 -0.11 -0.04 2.39 -0.35 2gqvA1 GLN 67 HE21 -0.25 -0.01 0.03 -0.04 6.97 6.69 2gqvA1 GLN 67 HE21 -0.25 -0.01 0.03 -0.04 6.97 6.69 2gqvA1 GLN 67 HE22 -0.39 0.00 0.11 -0.04 7.69 7.37 2gqvA1 GLN 67 HE22 -0.39 0.00 0.11 -0.04 7.69 7.37 2gqvA1 ILE 68 H -0.59 0.19 0.13 -0.55 8.25 7.43 2gqvA1 ILE 68 HA -0.17 0.36 1.08 -0.75 4.18 4.70 2gqvA1 ILE 68 HB -0.46 -0.01 -0.13 -0.04 1.89 1.25 2gqvA1 ILE 68 HG12 -0.38 -0.01 0.01 -0.04 1.49 1.07 2gqvA1 ILE 68 HG13 -0.41 0.02 0.02 -0.04 1.21 0.80 2gqvA1 ILE 68 HG23 -0.26 -0.01 -0.28 -0.04 0.93 0.33 2gqvA1 ILE 68 HD13 -0.70 -0.00 -0.11 -0.04 0.88 0.03 2gqvA1 TYR 69 H 0.19 0.63 0.29 -0.55 8.29 8.85 2gqvA1 TYR 69 HA 0.07 0.15 0.76 -0.75 4.56 4.78 2gqvA1 TYR 69 HB2 0.10 -0.02 -0.16 -0.04 3.06 2.94 2gqvA1 TYR 69 HB3 0.06 0.05 -0.02 -0.04 2.98 3.03 2gqvA1 TYR 69 HD2 -0.03 -0.00 -0.16 -0.04 7.15 6.92 2gqvA1 TYR 69 HE2 -0.47 -0.02 -0.17 -0.04 6.85 6.16 2gqvA1 PRO 70 HA -0.03 0.12 0.66 -0.51 4.44 4.69 2gqvA1 PRO 70 HB2 0.07 -0.09 0.02 -0.04 2.28 2.24 2gqvA1 PRO 70 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 2gqvA1 PRO 70 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 2gqvA1 PRO 70 HG3 0.06 0.04 0.04 -0.04 2.03 2.13 2gqvA1 PRO 70 HD2 0.19 0.12 0.20 -0.04 3.68 4.15 2gqvA1 PRO 70 HD3 0.16 0.17 0.18 -0.04 3.65 4.12 2gqvA1 VAL 71 H 0.07 0.63 0.40 -0.55 8.24 8.78 2gqvA1 VAL 71 HA 0.41 0.06 0.31 -0.75 4.13 4.15 2gqvA1 VAL 71 HB 0.29 0.03 0.09 -0.04 2.12 2.49 2gqvA1 VAL 71 HG13 0.05 0.02 0.08 -0.04 0.97 1.07 2gqvA1 VAL 71 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 2gqvA1 ALA 72 H 0.08 0.05 -0.20 -0.55 8.40 7.78 2gqvA1 ALA 72 HA 0.06 0.12 0.37 -0.75 4.34 4.14 2gqvA1 ALA 72 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 2gqvA1 ALA 73 H 0.11 0.32 -0.50 -0.55 8.40 7.78 2gqvA1 ALA 73 HA 0.03 0.07 0.65 -0.75 4.34 4.33 2gqvA1 ALA 73 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2gqvA1 LEU 74 H 0.14 0.48 -0.27 -0.55 8.37 8.17 2gqvA1 LEU 74 HA 0.00 0.26 0.83 -0.75 4.35 4.69 2gqvA1 LEU 74 HB2 0.30 0.06 -0.02 -0.04 1.64 1.94 2gqvA1 LEU 74 HB3 -0.06 -0.04 -0.17 -0.04 1.64 1.32 2gqvA1 LEU 74 HG 0.14 -0.01 -0.35 -0.04 1.64 1.37 2gqvA1 LEU 74 HD13 0.29 -0.02 -0.24 -0.04 0.93 0.91 2gqvA1 LEU 74 HD23 -0.04 0.01 -0.39 -0.04 0.89 0.42 2gqvA1 GLU 75 H -0.02 0.61 0.31 -0.55 8.60 8.96 2gqvA1 GLU 75 HA 0.20 0.11 0.72 -0.75 4.29 4.57 2gqvA1 GLU 75 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 2gqvA1 GLU 75 HB3 0.06 0.05 -0.08 -0.04 1.99 1.98 2gqvA1 GLU 75 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 2gqvA1 GLU 75 HG3 -0.00 -0.03 -0.16 -0.04 2.34 2.11 2gqvA1 ARG 76 H 0.14 0.13 0.15 -0.55 8.46 8.33 2gqvA1 ARG 76 HA -0.17 0.20 0.85 -0.75 4.34 4.46 2gqvA1 ARG 76 HB2 0.10 -0.04 0.09 -0.04 1.90 2.01 2gqvA1 ARG 76 HB3 0.10 -0.03 0.11 -0.04 1.80 1.94 2gqvA1 ARG 76 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.50 2gqvA1 ARG 76 HG3 -0.06 0.17 0.16 -0.04 1.67 1.90 2gqvA1 ARG 76 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 2gqvA1 ARG 76 HD3 0.14 -0.04 0.04 -0.04 3.22 3.32 2gqvA1 ILE 77 H -0.07 0.76 0.38 -0.55 8.25 8.78 2gqvA1 ILE 77 HA -0.01 0.14 0.78 -0.75 4.18 4.34 2gqvA1 ILE 77 HB -0.03 -0.09 0.03 -0.04 1.89 1.77 2gqvA1 ILE 77 HG12 -0.06 0.03 -0.29 -0.04 1.49 1.14 2gqvA1 ILE 77 HG13 -0.04 -0.04 -0.27 -0.04 1.21 0.81 2gqvA1 ILE 77 HG23 -0.03 0.04 -0.24 -0.04 0.93 0.66 2gqvA1 ILE 77 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.64 2gqvA1 ASN 78 H -0.01 0.15 0.05 -0.55 8.53 8.17 2gqvA1 ASN 78 HA -0.01 0.18 0.50 -0.75 4.76 4.68 2gqvA1 ASN 78 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 2gqvA1 ASN 78 HB3 -0.01 0.03 0.09 -0.04 2.79 2.85 2gqvA1 ASN 78 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2gqvA1 ASN 78 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72