============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 10 1.000 -5.277 -0.727 -5.743 -99.200 -91.000 TRP 29 1.040 3.493 5.703 -0.407 -99.200 -91.000 TRP6 29 1.020 3.773 6.017 1.903 -99.200 -91.000 PHE 38 1.000 -6.017 -11.003 -0.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA7 LYS 1 HA 0.02 -0.04 0.20 -0.75 4.32 3.75 1gpsA7 LYS 1 HB2 0.02 0.04 0.03 -0.04 1.87 1.91 1gpsA7 LYS 1 HB3 0.03 -0.09 -0.11 -0.04 1.79 1.57 1gpsA7 LYS 1 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1gpsA7 LYS 1 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1gpsA7 LYS 1 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1gpsA7 LYS 1 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1gpsA7 LYS 1 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1gpsA7 LYS 1 HE3 0.04 0.03 -0.15 -0.04 2.99 2.88 1gpsA7 ILE 2 H 0.03 0.16 0.05 -0.55 8.25 7.95 1gpsA7 ILE 2 HA 0.06 0.22 0.93 -0.75 4.18 4.63 1gpsA7 ILE 2 HB 0.03 -0.04 0.16 -0.04 1.89 2.00 1gpsA7 ILE 2 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1gpsA7 ILE 2 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.17 1gpsA7 ILE 2 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1gpsA7 ILE 2 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 1gpsA7 CYS 3 H 0.11 0.49 0.18 -0.55 8.50 8.74 1gpsA7 CYS 3 HA 0.13 0.06 0.74 -0.75 4.58 4.76 1gpsA7 CYS 3 HB2 0.22 -0.04 0.07 -0.04 2.97 3.17 1gpsA7 CYS 3 HB3 0.45 0.04 0.00 -0.04 2.97 3.41 1gpsA7 ARG 4 H 0.09 0.21 0.09 -0.55 8.46 8.30 1gpsA7 ARG 4 HA -0.05 0.32 0.53 -0.75 4.34 4.38 1gpsA7 ARG 4 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1gpsA7 ARG 4 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.70 1gpsA7 ARG 4 HG2 0.03 0.07 -0.29 -0.04 1.67 1.45 1gpsA7 ARG 4 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.50 1gpsA7 ARG 4 HD2 -0.07 0.07 -0.29 -0.04 3.22 2.89 1gpsA7 ARG 4 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.95 1gpsA7 ARG 5 H -0.51 0.62 0.14 -0.55 8.46 8.14 1gpsA7 ARG 5 HA -0.11 0.20 1.08 -0.75 4.34 4.75 1gpsA7 ARG 5 HB2 -0.22 0.01 -0.03 -0.04 1.90 1.62 1gpsA7 ARG 5 HB3 -0.13 0.15 -0.05 -0.04 1.80 1.74 1gpsA7 ARG 5 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1gpsA7 ARG 5 HG3 0.11 -0.03 -0.22 -0.04 1.67 1.48 1gpsA7 ARG 5 HD2 0.39 0.00 -0.06 -0.04 3.22 3.51 1gpsA7 ARG 5 HD3 0.19 0.04 -0.02 -0.04 3.22 3.39 1gpsA7 ARG 6 H -0.11 0.13 0.16 -0.55 8.46 8.09 1gpsA7 ARG 6 HA -0.15 0.21 0.67 -0.75 4.34 4.31 1gpsA7 ARG 6 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 1gpsA7 ARG 6 HB3 -0.05 0.07 -0.19 -0.04 1.80 1.59 1gpsA7 ARG 6 HG2 -0.07 0.02 0.05 -0.04 1.67 1.62 1gpsA7 ARG 6 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.57 1gpsA7 ARG 6 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.17 1gpsA7 ARG 6 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 1gpsA7 SER 7 H -0.14 0.53 0.28 -0.55 8.46 8.58 1gpsA7 SER 7 HA -0.17 0.07 0.11 -0.75 4.49 3.75 1gpsA7 SER 7 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.89 1gpsA7 SER 7 HB3 0.04 0.09 0.02 -0.04 3.93 4.04 1gpsA7 ALA 8 H 0.09 0.21 -0.03 -0.55 8.40 8.13 1gpsA7 ALA 8 HA 0.06 0.08 0.45 -0.75 4.34 4.17 1gpsA7 ALA 8 HB3 0.12 0.03 0.13 -0.04 1.41 1.65 1gpsA7 GLY 9 H 0.07 0.43 0.07 -0.55 8.43 8.45 1gpsA7 GLY 9 HA2 0.06 0.03 0.25 -0.51 4.01 3.83 1gpsA7 GLY 9 HA3 0.06 0.20 0.72 -0.51 4.01 4.47 1gpsA7 PHE 10 H 0.17 0.11 -0.36 -0.55 8.34 7.70 1gpsA7 PHE 10 HA -0.01 0.25 0.69 -0.75 4.62 4.79 1gpsA7 PHE 10 HB2 -0.01 -0.01 -0.04 -0.04 3.15 3.04 1gpsA7 PHE 10 HB3 -0.04 -0.05 0.14 -0.04 3.06 3.08 1gpsA7 PHE 10 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 1gpsA7 PHE 10 HE2 -0.02 -0.07 -0.26 -0.04 7.38 6.99 1gpsA7 PHE 10 HZ -0.03 -0.05 0.02 -0.04 7.32 7.22 1gpsA7 LYS 11 H 0.13 0.32 -0.52 -0.55 8.42 7.80 1gpsA7 LYS 11 HA -0.02 0.07 0.53 -0.75 4.32 4.15 1gpsA7 LYS 11 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 1gpsA7 LYS 11 HB3 0.01 -0.01 0.14 -0.04 1.79 1.88 1gpsA7 LYS 11 HG2 0.01 0.24 -0.05 -0.04 1.46 1.62 1gpsA7 LYS 11 HG3 0.04 -0.14 0.05 -0.04 1.46 1.36 1gpsA7 LYS 11 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1gpsA7 LYS 11 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1gpsA7 LYS 11 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1gpsA7 LYS 11 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1gpsA7 GLY 12 H -0.18 0.46 0.17 -0.55 8.43 8.33 1gpsA7 GLY 12 HA2 -0.09 0.13 0.33 -0.51 4.01 3.87 1gpsA7 GLY 12 HA3 -0.05 0.16 0.88 -0.51 4.01 4.49 1gpsA7 PRO 13 HA -0.11 0.10 0.31 -0.51 4.44 4.23 1gpsA7 PRO 13 HB2 -0.02 -0.03 0.09 -0.04 2.28 2.29 1gpsA7 PRO 13 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1gpsA7 PRO 13 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1gpsA7 PRO 13 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1gpsA7 PRO 13 HD2 -0.01 0.15 0.12 -0.04 3.68 3.90 1gpsA7 PRO 13 HD3 -0.03 0.10 0.26 -0.04 3.65 3.94 1gpsA7 CYS 14 H -0.27 0.13 -0.15 -0.55 8.50 7.66 1gpsA7 CYS 14 HA -0.21 0.08 0.82 -0.75 4.58 4.51 1gpsA7 CYS 14 HB2 -0.14 -0.07 -0.10 -0.04 2.97 2.62 1gpsA7 CYS 14 HB3 -0.73 0.07 -0.02 -0.04 2.97 2.24 1gpsA7 MET 15 H -0.07 0.19 0.01 -0.55 8.47 8.05 1gpsA7 MET 15 HA -0.57 0.18 0.54 -0.75 4.52 3.92 1gpsA7 MET 15 HB2 -0.09 0.01 0.05 -0.04 2.15 2.07 1gpsA7 MET 15 HB3 -0.20 -0.01 0.06 -0.04 2.03 1.84 1gpsA7 MET 15 HG2 -0.07 0.00 -0.00 -0.04 2.63 2.52 1gpsA7 MET 15 HG3 -0.14 0.00 0.02 -0.04 2.56 2.40 1gpsA7 MET 15 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 1gpsA7 SER 16 H -0.18 0.16 -0.20 -0.55 8.46 7.70 1gpsA7 SER 16 HA -0.28 0.15 0.23 -0.75 4.49 3.83 1gpsA7 SER 16 HB2 -0.14 0.24 0.17 -0.04 3.95 4.19 1gpsA7 SER 16 HB3 -0.07 -0.09 0.06 -0.04 3.93 3.79 1gpsA7 ASN 17 H 0.03 0.28 0.08 -0.55 8.53 8.37 1gpsA7 ASN 17 HD21 0.21 0.19 0.07 -0.04 7.03 7.46 1gpsA7 ASN 17 HD22 0.17 -0.10 0.11 -0.04 7.74 7.88 1gpsA7 ASN 17 HA 0.04 0.02 0.55 -0.75 4.76 4.62 1gpsA7 ASN 17 HB2 0.05 0.01 0.18 -0.04 2.88 3.07 1gpsA7 ASN 17 HB3 0.04 0.12 0.14 -0.04 2.79 3.05 1gpsA7 LYS 18 H 0.01 0.10 -0.16 -0.55 8.42 7.82 1gpsA7 LYS 18 HA 0.02 0.11 0.34 -0.75 4.32 4.04 1gpsA7 LYS 18 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 1gpsA7 LYS 18 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1gpsA7 LYS 18 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1gpsA7 LYS 18 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1gpsA7 LYS 18 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1gpsA7 LYS 18 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1gpsA7 LYS 18 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1gpsA7 LYS 18 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 1gpsA7 ASN 19 H 0.03 0.07 -0.33 -0.55 8.53 7.75 1gpsA7 ASN 19 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1gpsA7 ASN 19 HD22 0.00 0.04 -0.03 -0.04 7.74 7.72 1gpsA7 ASN 19 HA 0.05 0.05 0.09 -0.75 4.76 4.20 1gpsA7 ASN 19 HB2 0.13 0.18 0.13 -0.04 2.88 3.28 1gpsA7 ASN 19 HB3 0.33 0.06 -0.05 -0.04 2.79 3.09 1gpsA7 CYS 20 H 0.12 0.29 -0.17 -0.55 8.50 8.19 1gpsA7 CYS 20 HA 0.45 0.06 0.35 -0.75 4.58 4.68 1gpsA7 CYS 20 HB2 -0.01 -0.00 -0.03 -0.04 2.97 2.88 1gpsA7 CYS 20 HB3 0.04 0.06 -0.15 -0.04 2.97 2.88 1gpsA7 ALA 21 H 0.07 0.51 -0.21 -0.55 8.40 8.22 1gpsA7 ALA 21 HA 0.06 -0.08 0.02 -0.75 4.34 3.59 1gpsA7 ALA 21 HB3 0.04 0.12 0.18 -0.04 1.41 1.71 1gpsA7 GLN 22 H 0.05 0.59 -0.12 -0.55 8.47 8.44 1gpsA7 GLN 22 HA 0.02 -0.02 0.17 -0.75 4.36 3.78 1gpsA7 GLN 22 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 1gpsA7 GLN 22 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.90 1gpsA7 GLN 22 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 1gpsA7 GLN 22 HG3 0.01 0.06 -0.04 -0.04 2.39 2.39 1gpsA7 GLN 22 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1gpsA7 GLN 22 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 1gpsA7 VAL 23 H 0.02 0.46 -0.10 -0.55 8.24 8.07 1gpsA7 VAL 23 HA -0.03 0.04 0.45 -0.75 4.13 3.84 1gpsA7 VAL 23 HB 0.04 0.07 0.11 -0.04 2.12 2.30 1gpsA7 VAL 23 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1gpsA7 VAL 23 HG23 -0.45 0.03 -0.02 -0.04 0.95 0.47 1gpsA7 CYS 24 H 0.09 0.57 -0.13 -0.55 8.50 8.47 1gpsA7 CYS 24 HA 0.23 -0.03 0.14 -0.75 4.58 4.16 1gpsA7 CYS 24 HB2 0.08 0.05 -0.10 -0.04 2.97 2.95 1gpsA7 CYS 24 HB3 0.18 0.08 0.01 -0.04 2.97 3.20 1gpsA7 GLN 25 H 0.09 0.54 -0.21 -0.55 8.47 8.35 1gpsA7 GLN 25 HA 0.10 0.22 0.45 -0.75 4.36 4.37 1gpsA7 GLN 25 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 1gpsA7 GLN 25 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 1gpsA7 GLN 25 HG2 0.07 0.11 0.07 -0.04 2.40 2.62 1gpsA7 GLN 25 HG3 0.08 -0.00 -0.01 -0.04 2.39 2.41 1gpsA7 GLN 25 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.88 1gpsA7 GLN 25 HE22 0.04 0.04 -0.01 -0.04 7.69 7.71 1gpsA7 GLN 26 H 0.05 0.34 -0.02 -0.55 8.47 8.28 1gpsA7 GLN 26 HA 0.02 0.00 0.45 -0.75 4.36 4.08 1gpsA7 GLN 26 HB2 0.01 -0.04 0.16 -0.04 2.15 2.25 1gpsA7 GLN 26 HB3 0.02 0.17 0.24 -0.04 2.02 2.41 1gpsA7 GLN 26 HG2 0.01 -0.00 0.07 -0.04 2.40 2.44 1gpsA7 GLN 26 HG3 -0.00 -0.07 0.05 -0.04 2.39 2.33 1gpsA7 GLN 26 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1gpsA7 GLN 26 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1gpsA7 GLU 27 H 0.12 0.45 -0.24 -0.55 8.60 8.38 1gpsA7 GLU 27 HA 0.09 0.00 0.29 -0.75 4.29 3.92 1gpsA7 GLU 27 HB2 0.18 0.16 -0.12 -0.04 2.09 2.27 1gpsA7 GLU 27 HB3 0.48 0.01 -0.16 -0.04 1.99 2.27 1gpsA7 GLU 27 HG2 0.15 0.04 0.07 -0.04 2.34 2.57 1gpsA7 GLU 27 HG3 0.15 -0.05 -0.11 -0.04 2.34 2.29 1gpsA7 GLY 28 H 0.11 0.36 -0.14 -0.55 8.43 8.21 1gpsA7 GLY 28 HA2 -0.06 0.04 0.28 -0.51 4.01 3.76 1gpsA7 GLY 28 HA3 -0.14 0.07 0.66 -0.51 4.01 4.08 1gpsA7 TRP 29 H 0.20 0.61 0.26 -0.55 7.97 8.49 1gpsA7 TRP 29 HE1 0.02 -0.04 -0.18 -0.04 10.20 9.96 1gpsA7 TRP 29 HA 0.01 0.12 0.74 -0.75 4.62 4.74 1gpsA7 TRP 29 HB2 0.02 -0.07 -0.05 -0.04 3.23 3.09 1gpsA7 TRP 29 HB3 0.02 0.17 -0.02 -0.04 3.23 3.35 1gpsA7 TRP 29 HD1 0.02 0.01 -0.27 -0.04 7.22 6.94 1gpsA7 TRP 29 HE3 0.01 0.10 -0.67 -0.04 7.59 6.99 1gpsA7 TRP 29 HZ2 0.01 -0.01 -0.10 -0.04 7.44 7.30 1gpsA7 TRP 29 HZ3 0.01 -0.07 -0.25 -0.04 7.13 6.78 1gpsA7 TRP 29 HH2 0.01 -0.06 -0.11 -0.04 7.19 6.98 1gpsA7 GLY 30 H 0.26 0.50 0.28 -0.55 8.43 8.92 1gpsA7 GLY 30 HA2 0.07 0.08 0.26 -0.51 4.01 3.92 1gpsA7 GLY 30 HA3 0.09 -0.07 0.36 -0.51 4.01 3.88 1gpsA7 GLY 31 H 0.20 0.32 -0.61 -0.55 8.43 7.79 1gpsA7 GLY 31 HA2 0.09 0.01 0.23 -0.51 4.01 3.82 1gpsA7 GLY 31 HA3 0.08 0.14 0.75 -0.51 4.01 4.46 1gpsA7 GLY 32 H 0.05 0.29 0.20 -0.55 8.43 8.42 1gpsA7 GLY 32 HA2 -0.02 -0.00 0.21 -0.51 4.01 3.69 1gpsA7 GLY 32 HA3 -0.02 0.08 0.41 -0.51 4.01 3.96 1gpsA7 ASN 33 H -0.04 0.90 0.32 -0.55 8.53 9.16 1gpsA7 ASN 33 HD21 -0.02 -0.00 -0.11 -0.04 7.03 6.85 1gpsA7 ASN 33 HD22 -0.01 0.03 -0.31 -0.04 7.74 7.41 1gpsA7 ASN 33 HA 0.02 0.09 0.88 -0.75 4.76 4.99 1gpsA7 ASN 33 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 1gpsA7 ASN 33 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.74 1gpsA7 CYS 34 H 0.04 0.12 0.14 -0.55 8.50 8.25 1gpsA7 CYS 34 HA -0.02 0.31 0.97 -0.75 4.58 5.08 1gpsA7 CYS 34 HB2 0.01 -0.08 -0.11 -0.04 2.97 2.75 1gpsA7 CYS 34 HB3 0.15 -0.11 -0.09 -0.04 2.97 2.87 1gpsA7 ASP 35 H -0.02 0.63 0.19 -0.55 8.40 8.65 1gpsA7 ASP 35 HA -0.03 0.02 0.56 -0.75 4.63 4.43 1gpsA7 ASP 35 HB2 -0.04 0.01 0.06 -0.04 2.71 2.70 1gpsA7 ASP 35 HB3 -0.04 -0.00 0.23 -0.04 2.70 2.84 1gpsA7 GLY 36 H -0.07 0.22 0.17 -0.55 8.43 8.21 1gpsA7 GLY 36 HA2 -0.19 -0.00 0.32 -0.51 4.01 3.63 1gpsA7 GLY 36 HA3 -0.13 0.03 0.07 -0.51 4.01 3.47 1gpsA7 PRO 37 HA -0.25 0.05 0.72 -0.51 4.44 4.45 1gpsA7 PRO 37 HB2 -0.06 -0.02 -0.05 -0.04 2.28 2.12 1gpsA7 PRO 37 HB3 -0.09 0.03 0.09 -0.04 2.02 2.01 1gpsA7 PRO 37 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 1gpsA7 PRO 37 HG3 -0.07 0.04 0.05 -0.04 2.03 2.00 1gpsA7 PRO 37 HD2 -0.10 0.05 -0.02 -0.04 3.68 3.57 1gpsA7 PRO 37 HD3 -0.12 0.10 -0.02 -0.04 3.65 3.57 1gpsA7 PHE 38 H 0.04 0.12 0.05 -0.55 8.34 8.01 1gpsA7 PHE 38 HA -0.06 0.09 -0.32 -0.75 4.62 3.58 1gpsA7 PHE 38 HB2 -0.03 -0.05 0.12 -0.04 3.15 3.14 1gpsA7 PHE 38 HB3 -0.05 0.10 0.09 -0.04 3.06 3.17 1gpsA7 PHE 38 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 1gpsA7 PHE 38 HE2 -0.01 -0.07 -0.03 -0.04 7.38 7.22 1gpsA7 PHE 38 HZ -0.01 -0.05 0.01 -0.04 7.32 7.22 1gpsA7 ARG 39 H 0.03 0.86 0.78 -0.55 8.46 9.58 1gpsA7 ARG 39 HA -0.04 0.08 0.75 -0.75 4.34 4.37 1gpsA7 ARG 39 HB2 -0.01 0.04 -0.06 -0.04 1.90 1.83 1gpsA7 ARG 39 HB3 -0.04 0.01 -0.15 -0.04 1.80 1.58 1gpsA7 ARG 39 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.58 1gpsA7 ARG 39 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 1gpsA7 ARG 39 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1gpsA7 ARG 39 HD3 0.02 0.09 -0.38 -0.04 3.22 2.91 1gpsA7 ARG 40 H -0.03 0.30 0.16 -0.55 8.46 8.33 1gpsA7 ARG 40 HA -0.10 0.18 1.02 -0.75 4.34 4.69 1gpsA7 ARG 40 HB2 -0.05 0.09 0.24 -0.04 1.90 2.15 1gpsA7 ARG 40 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.69 1gpsA7 ARG 40 HG2 -0.05 -0.03 -0.14 -0.04 1.67 1.42 1gpsA7 ARG 40 HG3 -0.05 0.00 0.00 -0.04 1.67 1.59 1gpsA7 ARG 40 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 1gpsA7 ARG 40 HD3 -0.07 -0.00 0.04 -0.04 3.22 3.15 1gpsA7 CYS 41 H -0.17 0.30 0.25 -0.55 8.50 8.33 1gpsA7 CYS 41 HA -0.12 0.08 0.96 -0.75 4.58 4.74 1gpsA7 CYS 41 HB2 -0.43 0.02 0.07 -0.04 2.97 2.59 1gpsA7 CYS 41 HB3 -0.20 0.35 0.38 -0.04 2.97 3.46 1gpsA7 LYS 42 H -0.10 0.67 0.30 -0.55 8.42 8.74 1gpsA7 LYS 42 HA -0.19 0.18 0.65 -0.75 4.32 4.21 1gpsA7 LYS 42 HB2 -0.08 0.02 0.06 -0.04 1.87 1.83 1gpsA7 LYS 42 HB3 -0.10 0.00 -0.16 -0.04 1.79 1.49 1gpsA7 LYS 42 HG2 -0.12 0.04 -0.30 -0.04 1.46 1.04 1gpsA7 LYS 42 HG3 -0.10 -0.13 -0.52 -0.04 1.46 0.67 1gpsA7 LYS 42 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.47 1gpsA7 LYS 42 HD3 -0.06 0.03 -0.12 -0.04 1.68 1.49 1gpsA7 LYS 42 HE2 -0.07 0.01 -0.13 -0.04 2.99 2.76 1gpsA7 LYS 42 HE3 -0.06 -0.05 -0.11 -0.04 2.99 2.73 1gpsA7 CYS 43 H -0.44 0.87 0.31 -0.55 8.50 8.69 1gpsA7 CYS 43 HA -0.18 -0.04 0.83 -0.75 4.58 4.44 1gpsA7 CYS 43 HB2 -1.23 0.08 0.03 -0.04 2.97 1.81 1gpsA7 CYS 43 HB3 -0.61 0.15 0.00 -0.04 2.97 2.48 1gpsA7 ILE 44 H 0.04 0.29 -0.11 -0.55 8.25 7.93 1gpsA7 ILE 44 HA 0.13 0.37 0.59 -0.75 4.18 4.51 1gpsA7 ILE 44 HB 0.11 0.04 -0.24 -0.04 1.89 1.76 1gpsA7 ILE 44 HG12 0.04 -0.11 -0.23 -0.04 1.49 1.15 1gpsA7 ILE 44 HG13 0.12 -0.04 -0.48 -0.04 1.21 0.76 1gpsA7 ILE 44 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 1gpsA7 ILE 44 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 1gpsA7 ARG 45 H 0.22 0.52 0.31 -0.55 8.46 8.96 1gpsA7 ARG 45 HA 0.14 0.02 0.65 -0.75 4.34 4.40 1gpsA7 ARG 45 HB2 0.45 0.02 -0.22 -0.04 1.90 2.11 1gpsA7 ARG 45 HB3 0.08 -0.04 -0.10 -0.04 1.80 1.71 1gpsA7 ARG 45 HG2 -0.07 -0.09 0.17 -0.04 1.67 1.64 1gpsA7 ARG 45 HG3 -0.48 0.08 0.00 -0.04 1.67 1.23 1gpsA7 ARG 45 HD2 -0.05 0.07 -0.12 -0.04 3.22 3.08 1gpsA7 ARG 45 HD3 -0.01 -0.14 0.17 -0.04 3.22 3.20 1gpsA7 GLN 46 H 0.04 0.20 0.17 -0.55 8.47 8.34 1gpsA7 GLN 46 HA 0.04 0.20 0.93 -0.75 4.36 4.77 1gpsA7 GLN 46 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 1gpsA7 GLN 46 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 1gpsA7 GLN 46 HG2 0.02 0.06 -0.02 -0.04 2.40 2.42 1gpsA7 GLN 46 HG3 0.03 0.02 0.09 -0.04 2.39 2.49 1gpsA7 GLN 46 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1gpsA7 GLN 46 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1gpsA7 CYS 47 H 0.03 0.88 0.19 -0.55 8.50 9.05 1gpsA7 CYS 47 HA -0.01 0.13 0.07 -0.75 4.58 4.01 1gpsA7 CYS 47 HB2 0.05 -0.02 -0.15 -0.04 2.97 2.81 1gpsA7 CYS 47 HB3 0.03 0.01 -0.12 -0.04 2.97 2.85