============================================================================= 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 -4.813 -0.737 -5.813 -99.200 -91.000 TRP 29 1.040 2.950 5.460 -0.667 -99.200 -91.000 TRP6 29 1.020 2.930 5.777 1.660 -99.200 -91.000 PHE 38 1.000 -7.250 -10.823 -0.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA8 LYS 1 HA 0.02 -0.04 0.20 -0.75 4.32 3.75 1gpsA8 LYS 1 HB2 0.01 0.03 0.04 -0.04 1.87 1.92 1gpsA8 LYS 1 HB3 0.02 -0.08 -0.08 -0.04 1.79 1.61 1gpsA8 LYS 1 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1gpsA8 LYS 1 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1gpsA8 LYS 1 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1gpsA8 LYS 1 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1gpsA8 LYS 1 HE2 0.02 0.01 -0.13 -0.04 2.99 2.85 1gpsA8 LYS 1 HE3 0.04 0.02 -0.18 -0.04 2.99 2.84 1gpsA8 ILE 2 H 0.03 0.22 0.12 -0.55 8.25 8.07 1gpsA8 ILE 2 HA 0.05 0.22 0.93 -0.75 4.18 4.63 1gpsA8 ILE 2 HB 0.04 -0.05 0.05 -0.04 1.89 1.89 1gpsA8 ILE 2 HG12 0.03 -0.04 -0.18 -0.04 1.49 1.26 1gpsA8 ILE 2 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.12 1gpsA8 ILE 2 HG23 0.07 0.02 -0.21 -0.04 0.93 0.77 1gpsA8 ILE 2 HD13 0.03 0.06 -0.10 -0.04 0.88 0.83 1gpsA8 CYS 3 H 0.11 0.78 0.18 -0.55 8.50 9.03 1gpsA8 CYS 3 HA 0.14 0.08 0.78 -0.75 4.58 4.82 1gpsA8 CYS 3 HB2 0.21 -0.04 0.17 -0.04 2.97 3.28 1gpsA8 CYS 3 HB3 0.40 0.01 0.11 -0.04 2.97 3.46 1gpsA8 ARG 4 H 0.08 0.29 0.01 -0.55 8.46 8.29 1gpsA8 ARG 4 HA 0.00 0.39 0.43 -0.75 4.34 4.41 1gpsA8 ARG 4 HB2 0.03 0.04 0.05 -0.04 1.90 1.97 1gpsA8 ARG 4 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.89 1gpsA8 ARG 4 HG2 0.03 0.00 -0.10 -0.04 1.67 1.55 1gpsA8 ARG 4 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 1gpsA8 ARG 4 HD2 -0.06 0.10 -0.41 -0.04 3.22 2.80 1gpsA8 ARG 4 HD3 -0.03 -0.05 -0.17 -0.04 3.22 2.93 1gpsA8 ARG 5 H -0.12 0.44 -0.21 -0.55 8.46 8.02 1gpsA8 ARG 5 HA -0.05 0.09 0.26 -0.75 4.34 3.89 1gpsA8 ARG 5 HB2 0.36 0.04 -0.03 -0.04 1.90 2.23 1gpsA8 ARG 5 HB3 0.10 0.07 0.00 -0.04 1.80 1.93 1gpsA8 ARG 5 HG2 0.08 0.03 -0.05 -0.04 1.67 1.68 1gpsA8 ARG 5 HG3 0.14 -0.15 -0.08 -0.04 1.67 1.54 1gpsA8 ARG 5 HD2 0.33 0.02 -0.02 -0.04 3.22 3.51 1gpsA8 ARG 5 HD3 0.17 0.03 -0.02 -0.04 3.22 3.36 1gpsA8 ARG 6 H -0.08 0.08 0.12 -0.55 8.46 8.03 1gpsA8 ARG 6 HA -0.19 0.29 0.55 -0.75 4.34 4.23 1gpsA8 ARG 6 HB2 -0.04 -0.05 0.07 -0.04 1.90 1.85 1gpsA8 ARG 6 HB3 -0.06 0.07 -0.05 -0.04 1.80 1.73 1gpsA8 ARG 6 HG2 -0.06 0.01 0.04 -0.04 1.67 1.62 1gpsA8 ARG 6 HG3 -0.09 0.01 -0.05 -0.04 1.67 1.50 1gpsA8 ARG 6 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 1gpsA8 ARG 6 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1gpsA8 SER 7 H -0.18 0.52 0.28 -0.55 8.46 8.53 1gpsA8 SER 7 HA -0.21 0.05 0.32 -0.75 4.49 3.90 1gpsA8 SER 7 HB2 -0.19 0.06 0.03 -0.04 3.95 3.80 1gpsA8 SER 7 HB3 0.03 0.17 0.13 -0.04 3.93 4.22 1gpsA8 ALA 8 H 0.29 0.22 0.05 -0.55 8.40 8.41 1gpsA8 ALA 8 HA 0.10 0.07 0.53 -0.75 4.34 4.29 1gpsA8 ALA 8 HB3 0.17 0.03 0.12 -0.04 1.41 1.69 1gpsA8 GLY 9 H 0.10 0.44 -0.36 -0.55 8.43 8.07 1gpsA8 GLY 9 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1gpsA8 GLY 9 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 1gpsA8 PHE 10 H 0.18 0.11 -0.23 -0.55 8.34 7.85 1gpsA8 PHE 10 HA -0.00 0.15 0.35 -0.75 4.62 4.36 1gpsA8 PHE 10 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.05 1gpsA8 PHE 10 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.08 1gpsA8 PHE 10 HD2 -0.02 -0.00 -0.10 -0.04 7.28 7.12 1gpsA8 PHE 10 HE2 0.01 -0.10 -0.16 -0.04 7.38 7.09 1gpsA8 PHE 10 HZ 0.01 -0.11 0.03 -0.04 7.32 7.21 1gpsA8 LYS 11 H 0.11 0.53 0.07 -0.55 8.42 8.57 1gpsA8 LYS 11 HA -0.03 0.07 0.69 -0.75 4.32 4.30 1gpsA8 LYS 11 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 1gpsA8 LYS 11 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 1gpsA8 LYS 11 HG2 0.02 0.05 -0.04 -0.04 1.46 1.46 1gpsA8 LYS 11 HG3 0.05 -0.12 -0.13 -0.04 1.46 1.22 1gpsA8 LYS 11 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1gpsA8 LYS 11 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1gpsA8 LYS 11 HE2 0.06 -0.08 -0.03 -0.04 2.99 2.90 1gpsA8 LYS 11 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1gpsA8 GLY 12 H -0.14 0.21 0.17 -0.55 8.43 8.13 1gpsA8 GLY 12 HA2 -0.12 0.30 0.41 -0.51 4.01 4.09 1gpsA8 GLY 12 HA3 -0.11 0.14 0.69 -0.51 4.01 4.21 1gpsA8 PRO 13 HA -0.14 0.16 0.25 -0.51 4.44 4.20 1gpsA8 PRO 13 HB2 -0.07 -0.03 -0.03 -0.04 2.28 2.12 1gpsA8 PRO 13 HB3 -0.06 -0.00 0.02 -0.04 2.02 1.94 1gpsA8 PRO 13 HG2 -0.10 0.01 0.08 -0.04 2.03 1.97 1gpsA8 PRO 13 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 1gpsA8 PRO 13 HD2 -0.15 0.33 0.08 -0.04 3.68 3.91 1gpsA8 PRO 13 HD3 -0.09 0.08 0.26 -0.04 3.65 3.86 1gpsA8 CYS 14 H -0.13 0.88 0.27 -0.55 8.50 8.98 1gpsA8 CYS 14 HA -0.09 0.02 0.72 -0.75 4.58 4.47 1gpsA8 CYS 14 HB2 0.07 -0.05 -0.04 -0.04 2.97 2.91 1gpsA8 CYS 14 HB3 -0.28 0.05 -0.10 -0.04 2.97 2.60 1gpsA8 MET 15 H 0.14 0.24 0.11 -0.55 8.47 8.42 1gpsA8 MET 15 HA 0.08 0.14 0.67 -0.75 4.52 4.65 1gpsA8 MET 15 HB2 0.11 -0.02 0.11 -0.04 2.15 2.31 1gpsA8 MET 15 HB3 0.03 -0.00 0.04 -0.04 2.03 2.06 1gpsA8 MET 15 HG2 0.02 0.01 0.01 -0.04 2.63 2.64 1gpsA8 MET 15 HG3 -0.04 0.01 0.04 -0.04 2.56 2.52 1gpsA8 MET 15 HE3 -0.02 0.01 -0.13 -0.04 2.10 1.91 1gpsA8 SER 16 H 0.18 0.18 -0.10 -0.55 8.46 8.17 1gpsA8 SER 16 HA 0.22 0.20 0.22 -0.75 4.49 4.38 1gpsA8 SER 16 HB2 0.09 -0.05 0.19 -0.04 3.95 4.14 1gpsA8 SER 16 HB3 0.09 0.26 0.12 -0.04 3.93 4.36 1gpsA8 ASN 17 H 0.08 0.29 0.12 -0.55 8.53 8.47 1gpsA8 ASN 17 HD21 -0.03 0.04 0.10 -0.04 7.03 7.10 1gpsA8 ASN 17 HD22 -0.06 0.29 0.07 -0.04 7.74 8.00 1gpsA8 ASN 17 HA 0.03 0.01 0.62 -0.75 4.76 4.66 1gpsA8 ASN 17 HB2 0.02 0.02 0.19 -0.04 2.88 3.08 1gpsA8 ASN 17 HB3 0.01 0.14 0.20 -0.04 2.79 3.10 1gpsA8 LYS 18 H 0.05 0.07 -0.14 -0.55 8.42 7.85 1gpsA8 LYS 18 HA 0.03 0.12 0.26 -0.75 4.32 3.98 1gpsA8 LYS 18 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 1gpsA8 LYS 18 HB3 0.04 -0.09 0.11 -0.04 1.79 1.81 1gpsA8 LYS 18 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 1gpsA8 LYS 18 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1gpsA8 LYS 18 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1gpsA8 LYS 18 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 1gpsA8 LYS 18 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1gpsA8 LYS 18 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1gpsA8 ASN 19 H 0.07 0.03 -0.15 -0.55 8.53 7.93 1gpsA8 ASN 19 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1gpsA8 ASN 19 HD22 0.04 0.06 -0.01 -0.04 7.74 7.78 1gpsA8 ASN 19 HA 0.00 0.06 0.31 -0.75 4.76 4.38 1gpsA8 ASN 19 HB2 0.21 0.06 0.15 -0.04 2.88 3.25 1gpsA8 ASN 19 HB3 0.22 0.08 0.01 -0.04 2.79 3.07 1gpsA8 CYS 20 H 0.15 0.37 -0.36 -0.55 8.50 8.11 1gpsA8 CYS 20 HA 0.35 0.02 0.26 -0.75 4.58 4.46 1gpsA8 CYS 20 HB2 0.15 -0.02 -0.07 -0.04 2.97 2.99 1gpsA8 CYS 20 HB3 0.07 0.11 -0.04 -0.04 2.97 3.07 1gpsA8 ALA 21 H 0.03 0.69 -0.09 -0.55 8.40 8.49 1gpsA8 ALA 21 HA 0.01 -0.09 0.09 -0.75 4.34 3.60 1gpsA8 ALA 21 HB3 0.02 0.09 0.19 -0.04 1.41 1.66 1gpsA8 GLN 22 H -0.01 0.70 -0.06 -0.55 8.47 8.55 1gpsA8 GLN 22 HA -0.01 -0.00 0.23 -0.75 4.36 3.82 1gpsA8 GLN 22 HB2 -0.06 0.10 0.15 -0.04 2.15 2.30 1gpsA8 GLN 22 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.91 1gpsA8 GLN 22 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 1gpsA8 GLN 22 HG3 -0.00 0.11 -0.03 -0.04 2.39 2.43 1gpsA8 GLN 22 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1gpsA8 GLN 22 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1gpsA8 VAL 23 H -0.16 0.55 -0.06 -0.55 8.24 8.02 1gpsA8 VAL 23 HA -0.13 0.01 0.31 -0.75 4.13 3.57 1gpsA8 VAL 23 HB -0.32 0.07 0.10 -0.04 2.12 1.93 1gpsA8 VAL 23 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.63 1gpsA8 VAL 23 HG23 -0.84 0.07 0.03 -0.04 0.95 0.16 1gpsA8 CYS 24 H -0.02 0.57 -0.13 -0.55 8.50 8.37 1gpsA8 CYS 24 HA 0.19 -0.07 0.30 -0.75 4.58 4.25 1gpsA8 CYS 24 HB2 0.01 0.10 -0.03 -0.04 2.97 3.00 1gpsA8 CYS 24 HB3 0.13 -0.02 -0.03 -0.04 2.97 3.01 1gpsA8 GLN 25 H 0.05 0.55 -0.16 -0.55 8.47 8.37 1gpsA8 GLN 25 HA 0.09 0.23 0.49 -0.75 4.36 4.40 1gpsA8 GLN 25 HB2 0.02 0.16 0.17 -0.04 2.15 2.46 1gpsA8 GLN 25 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 1gpsA8 GLN 25 HG2 0.05 -0.01 0.05 -0.04 2.40 2.44 1gpsA8 GLN 25 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 1gpsA8 GLN 25 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1gpsA8 GLN 25 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1gpsA8 GLN 26 H 0.02 0.35 0.01 -0.55 8.47 8.31 1gpsA8 GLN 26 HA 0.02 0.02 0.65 -0.75 4.36 4.30 1gpsA8 GLN 26 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.17 1gpsA8 GLN 26 HB3 -0.00 0.18 0.23 -0.04 2.02 2.39 1gpsA8 GLN 26 HG2 0.01 0.04 -0.30 -0.04 2.40 2.12 1gpsA8 GLN 26 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1gpsA8 GLN 26 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1gpsA8 GLN 26 HE22 -0.02 0.08 0.00 -0.04 7.69 7.71 1gpsA8 GLU 27 H 0.08 0.66 0.04 -0.55 8.60 8.84 1gpsA8 GLU 27 HA 0.08 0.02 0.40 -0.75 4.29 4.04 1gpsA8 GLU 27 HB2 0.13 0.07 -0.06 -0.04 2.09 2.18 1gpsA8 GLU 27 HB3 0.40 -0.04 -0.05 -0.04 1.99 2.26 1gpsA8 GLU 27 HG2 0.13 0.04 0.09 -0.04 2.34 2.56 1gpsA8 GLU 27 HG3 0.15 -0.12 -0.15 -0.04 2.34 2.17 1gpsA8 GLY 28 H 0.13 0.42 -0.11 -0.55 8.43 8.32 1gpsA8 GLY 28 HA2 -0.05 0.03 0.16 -0.51 4.01 3.64 1gpsA8 GLY 28 HA3 -0.15 0.11 0.84 -0.51 4.01 4.30 1gpsA8 TRP 29 H 0.25 0.67 0.28 -0.55 7.97 8.63 1gpsA8 TRP 29 HE1 0.02 -0.08 -0.16 -0.04 10.20 9.95 1gpsA8 TRP 29 HA 0.00 0.16 0.83 -0.75 4.62 4.86 1gpsA8 TRP 29 HB2 0.01 -0.11 -0.02 -0.04 3.23 3.07 1gpsA8 TRP 29 HB3 0.01 0.05 -0.03 -0.04 3.23 3.22 1gpsA8 TRP 29 HD1 0.01 0.01 -0.16 -0.04 7.22 7.03 1gpsA8 TRP 29 HE3 0.01 -0.01 -0.72 -0.04 7.59 6.82 1gpsA8 TRP 29 HZ2 0.01 -0.01 -0.13 -0.04 7.44 7.27 1gpsA8 TRP 29 HZ3 0.01 0.02 -0.11 -0.04 7.13 7.01 1gpsA8 TRP 29 HH2 0.01 -0.09 -0.10 -0.04 7.19 6.97 1gpsA8 GLY 30 H 0.24 0.74 0.31 -0.55 8.43 9.18 1gpsA8 GLY 30 HA2 0.08 0.08 0.30 -0.51 4.01 3.97 1gpsA8 GLY 30 HA3 0.09 -0.03 0.38 -0.51 4.01 3.93 1gpsA8 GLY 31 H 0.15 0.37 -0.58 -0.55 8.43 7.83 1gpsA8 GLY 31 HA2 0.05 0.06 0.31 -0.51 4.01 3.93 1gpsA8 GLY 31 HA3 0.05 0.13 0.77 -0.51 4.01 4.45 1gpsA8 GLY 32 H 0.01 0.22 0.20 -0.55 8.43 8.32 1gpsA8 GLY 32 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 1gpsA8 GLY 32 HA3 -0.07 0.10 0.56 -0.51 4.01 4.09 1gpsA8 ASN 33 H -0.07 0.97 0.32 -0.55 8.53 9.20 1gpsA8 ASN 33 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.90 1gpsA8 ASN 33 HD22 -0.08 -0.03 -0.58 -0.04 7.74 7.00 1gpsA8 ASN 33 HA -0.02 0.04 0.86 -0.75 4.76 4.88 1gpsA8 ASN 33 HB2 -0.05 -0.00 -0.09 -0.04 2.88 2.70 1gpsA8 ASN 33 HB3 -0.03 -0.01 -0.10 -0.04 2.79 2.60 1gpsA8 CYS 34 H -0.04 0.05 0.11 -0.55 8.50 8.08 1gpsA8 CYS 34 HA -0.09 0.23 0.66 -0.75 4.58 4.64 1gpsA8 CYS 34 HB2 0.01 -0.02 -0.30 -0.04 2.97 2.62 1gpsA8 CYS 34 HB3 -0.09 -0.11 -0.05 -0.04 2.97 2.68 1gpsA8 ASP 35 H -0.12 0.81 0.25 -0.55 8.40 8.80 1gpsA8 ASP 35 HA -0.11 -0.02 0.56 -0.75 4.63 4.30 1gpsA8 ASP 35 HB2 -0.09 0.06 0.15 -0.04 2.71 2.79 1gpsA8 ASP 35 HB3 -0.10 -0.01 0.25 -0.04 2.70 2.81 1gpsA8 GLY 36 H -0.18 0.24 0.20 -0.55 8.43 8.15 1gpsA8 GLY 36 HA2 -0.18 -0.02 0.34 -0.51 4.01 3.63 1gpsA8 GLY 36 HA3 -0.13 0.06 0.32 -0.51 4.01 3.74 1gpsA8 PRO 37 HA -0.10 0.04 0.63 -0.51 4.44 4.49 1gpsA8 PRO 37 HB2 -0.07 -0.03 -0.03 -0.04 2.28 2.11 1gpsA8 PRO 37 HB3 -0.02 0.01 0.03 -0.04 2.02 2.01 1gpsA8 PRO 37 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1gpsA8 PRO 37 HG3 -0.04 0.03 0.07 -0.04 2.03 2.04 1gpsA8 PRO 37 HD2 -0.10 0.31 0.35 -0.04 3.68 4.20 1gpsA8 PRO 37 HD3 -0.09 0.04 0.16 -0.04 3.65 3.72 1gpsA8 PHE 38 H 0.17 0.15 0.10 -0.55 8.34 8.21 1gpsA8 PHE 38 HA -0.05 0.11 -0.17 -0.75 4.62 3.75 1gpsA8 PHE 38 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.13 1gpsA8 PHE 38 HB3 -0.05 0.06 0.12 -0.04 3.06 3.16 1gpsA8 PHE 38 HD2 -0.02 0.08 0.06 -0.04 7.28 7.35 1gpsA8 PHE 38 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.25 1gpsA8 PHE 38 HZ -0.01 -0.04 0.02 -0.04 7.32 7.26 1gpsA8 ARG 39 H -0.05 0.31 -0.62 -0.55 8.46 7.55 1gpsA8 ARG 39 HA -0.09 0.09 0.41 -0.75 4.34 4.00 1gpsA8 ARG 39 HB2 -0.03 0.01 -0.09 -0.04 1.90 1.74 1gpsA8 ARG 39 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 1gpsA8 ARG 39 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.57 1gpsA8 ARG 39 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 1gpsA8 ARG 39 HD2 0.02 0.04 -0.14 -0.04 3.22 3.10 1gpsA8 ARG 39 HD3 0.06 -0.06 -0.52 -0.04 3.22 2.65 1gpsA8 ARG 40 H -0.11 0.37 -0.00 -0.55 8.46 8.16 1gpsA8 ARG 40 HA -0.10 0.18 1.03 -0.75 4.34 4.69 1gpsA8 ARG 40 HB2 -0.10 0.24 0.23 -0.04 1.90 2.22 1gpsA8 ARG 40 HB3 -0.09 -0.06 0.16 -0.04 1.80 1.77 1gpsA8 ARG 40 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.61 1gpsA8 ARG 40 HG3 -0.07 0.02 -0.30 -0.04 1.67 1.27 1gpsA8 ARG 40 HD2 -0.07 0.07 0.04 -0.04 3.22 3.22 1gpsA8 ARG 40 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 1gpsA8 CYS 41 H -0.15 0.31 0.04 -0.55 8.50 8.15 1gpsA8 CYS 41 HA -0.08 0.13 0.80 -0.75 4.58 4.67 1gpsA8 CYS 41 HB2 -0.14 -0.01 -0.01 -0.04 2.97 2.78 1gpsA8 CYS 41 HB3 -0.10 0.22 0.23 -0.04 2.97 3.29 1gpsA8 LYS 42 H -0.11 0.79 0.33 -0.55 8.42 8.87 1gpsA8 LYS 42 HA -0.24 0.11 0.35 -0.75 4.32 3.79 1gpsA8 LYS 42 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.82 1gpsA8 LYS 42 HB3 -0.12 0.13 -0.15 -0.04 1.79 1.61 1gpsA8 LYS 42 HG2 -0.11 -0.03 -0.23 -0.04 1.46 1.04 1gpsA8 LYS 42 HG3 -0.10 -0.06 -0.29 -0.04 1.46 0.96 1gpsA8 LYS 42 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.54 1gpsA8 LYS 42 HD3 -0.07 0.13 0.01 -0.04 1.68 1.71 1gpsA8 LYS 42 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1gpsA8 LYS 42 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 1gpsA8 CYS 43 H -0.57 0.68 0.10 -0.55 8.50 8.16 1gpsA8 CYS 43 HA -0.20 -0.01 0.94 -0.75 4.58 4.55 1gpsA8 CYS 43 HB2 -1.60 0.08 -0.03 -0.04 2.97 1.38 1gpsA8 CYS 43 HB3 -0.53 0.09 0.02 -0.04 2.97 2.51 1gpsA8 ILE 44 H 0.11 0.57 0.13 -0.55 8.25 8.51 1gpsA8 ILE 44 HA 0.21 0.41 0.82 -0.75 4.18 4.87 1gpsA8 ILE 44 HB 0.11 0.01 -0.10 -0.04 1.89 1.87 1gpsA8 ILE 44 HG12 0.06 -0.10 -0.51 -0.04 1.49 0.90 1gpsA8 ILE 44 HG13 0.13 -0.10 -0.30 -0.04 1.21 0.90 1gpsA8 ILE 44 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.69 1gpsA8 ILE 44 HD13 0.05 0.04 -0.11 -0.04 0.88 0.82 1gpsA8 ARG 45 H 0.29 0.60 0.37 -0.55 8.46 9.17 1gpsA8 ARG 45 HA 0.10 0.06 0.50 -0.75 4.34 4.25 1gpsA8 ARG 45 HB2 0.03 -0.00 0.05 -0.04 1.90 1.94 1gpsA8 ARG 45 HB3 -0.06 0.04 -0.03 -0.04 1.80 1.71 1gpsA8 ARG 45 HG2 0.03 0.02 0.15 -0.04 1.67 1.83 1gpsA8 ARG 45 HG3 -0.52 0.10 0.09 -0.04 1.67 1.29 1gpsA8 ARG 45 HD2 -0.10 0.00 0.14 -0.04 3.22 3.22 1gpsA8 ARG 45 HD3 0.00 -0.10 0.26 -0.04 3.22 3.34 1gpsA8 GLN 46 H 0.02 0.19 0.17 -0.55 8.47 8.29 1gpsA8 GLN 46 HA 0.03 0.16 0.84 -0.75 4.36 4.64 1gpsA8 GLN 46 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 1gpsA8 GLN 46 HB3 0.00 0.01 0.17 -0.04 2.02 2.15 1gpsA8 GLN 46 HG2 0.01 0.03 -0.16 -0.04 2.40 2.24 1gpsA8 GLN 46 HG3 0.02 0.05 0.04 -0.04 2.39 2.45 1gpsA8 GLN 46 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1gpsA8 GLN 46 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1gpsA8 CYS 47 H 0.02 0.75 0.17 -0.55 8.50 8.89 1gpsA8 CYS 47 HA -0.01 0.20 0.46 -0.75 4.58 4.48 1gpsA8 CYS 47 HB2 0.03 -0.04 -0.35 -0.04 2.97 2.57 1gpsA8 CYS 47 HB3 0.02 0.02 -0.12 -0.04 2.97 2.84