============================================================================= 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 -5.280 0.303 -4.707 -99.200 -91.000 TRP 29 1.040 3.103 5.103 0.143 -99.200 -91.000 TRP6 29 1.020 3.287 5.213 2.483 -99.200 -91.000 PHE 38 1.000 -5.907 -11.067 -1.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA5 LYS 1 HA 0.01 -0.08 0.22 -0.75 4.32 3.71 1gpsA5 LYS 1 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1gpsA5 LYS 1 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 1gpsA5 LYS 1 HG2 -0.01 -0.11 -0.07 -0.04 1.46 1.23 1gpsA5 LYS 1 HG3 0.01 0.04 -0.41 -0.04 1.46 1.06 1gpsA5 LYS 1 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1gpsA5 LYS 1 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1gpsA5 LYS 1 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1gpsA5 LYS 1 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1gpsA5 ILE 2 H 0.02 0.12 0.09 -0.55 8.25 7.93 1gpsA5 ILE 2 HA 0.03 0.05 0.71 -0.75 4.18 4.22 1gpsA5 ILE 2 HB 0.03 -0.02 0.18 -0.04 1.89 2.04 1gpsA5 ILE 2 HG12 0.02 0.02 0.03 -0.04 1.49 1.53 1gpsA5 ILE 2 HG13 0.02 -0.04 -0.02 -0.04 1.21 1.13 1gpsA5 ILE 2 HG23 0.05 0.02 -0.03 -0.04 0.93 0.93 1gpsA5 ILE 2 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 1gpsA5 CYS 3 H 0.05 0.31 0.08 -0.55 8.50 8.39 1gpsA5 CYS 3 HA 0.13 0.12 0.77 -0.75 4.58 4.85 1gpsA5 CYS 3 HB2 -0.05 -0.06 0.03 -0.04 2.97 2.86 1gpsA5 CYS 3 HB3 0.17 0.02 0.03 -0.04 2.97 3.15 1gpsA5 ARG 4 H 0.13 0.29 -0.11 -0.55 8.46 8.22 1gpsA5 ARG 4 HA 0.17 0.19 0.84 -0.75 4.34 4.78 1gpsA5 ARG 4 HB2 0.06 0.00 0.18 -0.04 1.90 2.10 1gpsA5 ARG 4 HB3 0.05 0.00 0.12 -0.04 1.80 1.93 1gpsA5 ARG 4 HG2 0.09 -0.01 0.11 -0.04 1.67 1.81 1gpsA5 ARG 4 HG3 0.09 -0.03 -0.21 -0.04 1.67 1.48 1gpsA5 ARG 4 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1gpsA5 ARG 4 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 1gpsA5 ARG 5 H -0.03 0.73 0.14 -0.55 8.46 8.74 1gpsA5 ARG 5 HA -0.01 0.11 0.66 -0.75 4.34 4.35 1gpsA5 ARG 5 HB2 0.29 -0.07 -0.24 -0.04 1.90 1.84 1gpsA5 ARG 5 HB3 0.18 0.13 0.09 -0.04 1.80 2.16 1gpsA5 ARG 5 HG2 0.18 0.04 0.06 -0.04 1.67 1.90 1gpsA5 ARG 5 HG3 0.04 -0.09 0.17 -0.04 1.67 1.75 1gpsA5 ARG 5 HD2 0.11 -0.00 -0.01 -0.04 3.22 3.27 1gpsA5 ARG 5 HD3 0.07 -0.01 0.04 -0.04 3.22 3.28 1gpsA5 ARG 6 H -0.13 0.14 0.18 -0.55 8.46 8.10 1gpsA5 ARG 6 HA -0.29 0.17 1.10 -0.75 4.34 4.57 1gpsA5 ARG 6 HB2 -0.10 0.03 0.16 -0.04 1.90 1.96 1gpsA5 ARG 6 HB3 -0.09 0.01 0.07 -0.04 1.80 1.74 1gpsA5 ARG 6 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 1gpsA5 ARG 6 HG3 -0.04 -0.07 -0.03 -0.04 1.67 1.49 1gpsA5 ARG 6 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 1gpsA5 ARG 6 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.09 1gpsA5 SER 7 H -0.16 0.44 0.23 -0.55 8.46 8.42 1gpsA5 SER 7 HA -0.48 0.06 -0.02 -0.75 4.49 3.30 1gpsA5 SER 7 HB2 0.21 -0.10 0.16 -0.04 3.95 4.18 1gpsA5 SER 7 HB3 0.01 -0.05 0.04 -0.04 3.93 3.88 1gpsA5 ALA 8 H -0.04 0.25 -0.54 -0.55 8.40 7.52 1gpsA5 ALA 8 HA 0.13 -0.01 0.33 -0.75 4.34 4.03 1gpsA5 ALA 8 HB3 0.42 0.04 0.01 -0.04 1.41 1.84 1gpsA5 GLY 9 H 0.17 0.32 0.42 -0.55 8.43 8.80 1gpsA5 GLY 9 HA2 0.07 0.10 0.70 -0.51 4.01 4.37 1gpsA5 GLY 9 HA3 0.11 0.02 0.31 -0.51 4.01 3.93 1gpsA5 PHE 10 H 0.20 0.48 -0.06 -0.55 8.34 8.40 1gpsA5 PHE 10 HA 0.00 0.06 0.57 -0.75 4.62 4.50 1gpsA5 PHE 10 HB2 0.00 0.00 0.03 -0.04 3.15 3.15 1gpsA5 PHE 10 HB3 -0.03 -0.02 0.11 -0.04 3.06 3.08 1gpsA5 PHE 10 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.10 1gpsA5 PHE 10 HE2 -0.02 -0.03 -0.17 -0.04 7.38 7.12 1gpsA5 PHE 10 HZ -0.02 -0.01 -0.33 -0.04 7.32 6.91 1gpsA5 LYS 11 H -0.27 0.29 0.10 -0.55 8.42 7.99 1gpsA5 LYS 11 HA -0.28 0.10 0.80 -0.75 4.32 4.19 1gpsA5 LYS 11 HB2 -0.12 0.03 0.13 -0.04 1.87 1.88 1gpsA5 LYS 11 HB3 -0.13 -0.03 0.04 -0.04 1.79 1.63 1gpsA5 LYS 11 HG2 -0.06 0.09 -0.32 -0.04 1.46 1.14 1gpsA5 LYS 11 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.29 1gpsA5 LYS 11 HD2 -0.09 -0.04 -0.01 -0.04 1.69 1.51 1gpsA5 LYS 11 HD3 -0.09 0.08 -0.21 -0.04 1.68 1.41 1gpsA5 LYS 11 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1gpsA5 LYS 11 HE3 -0.03 -0.06 -0.06 -0.04 2.99 2.79 1gpsA5 GLY 12 H -0.45 0.28 0.11 -0.55 8.43 7.82 1gpsA5 GLY 12 HA2 -0.16 -0.00 0.12 -0.51 4.01 3.46 1gpsA5 GLY 12 HA3 -0.23 0.19 0.49 -0.51 4.01 3.94 1gpsA5 PRO 13 HA 0.05 0.05 0.60 -0.51 4.44 4.63 1gpsA5 PRO 13 HB2 0.03 -0.06 0.15 -0.04 2.28 2.37 1gpsA5 PRO 13 HB3 0.05 0.11 0.11 -0.04 2.02 2.26 1gpsA5 PRO 13 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1gpsA5 PRO 13 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1gpsA5 PRO 13 HD2 -0.05 0.11 0.19 -0.04 3.68 3.90 1gpsA5 PRO 13 HD3 -0.06 0.08 0.16 -0.04 3.65 3.79 1gpsA5 CYS 14 H 0.16 0.18 -0.14 -0.55 8.50 8.15 1gpsA5 CYS 14 HA 0.26 0.10 0.66 -0.75 4.58 4.85 1gpsA5 CYS 14 HB2 0.07 -0.05 -0.06 -0.04 2.97 2.89 1gpsA5 CYS 14 HB3 0.44 0.06 -0.09 -0.04 2.97 3.34 1gpsA5 MET 15 H 0.03 0.38 -0.23 -0.55 8.47 8.11 1gpsA5 MET 15 HA -0.28 0.15 0.58 -0.75 4.52 4.22 1gpsA5 MET 15 HB2 -0.04 0.02 0.08 -0.04 2.15 2.16 1gpsA5 MET 15 HB3 -0.10 -0.02 0.12 -0.04 2.03 1.99 1gpsA5 MET 15 HG2 0.08 0.08 -0.11 -0.04 2.63 2.64 1gpsA5 MET 15 HG3 0.04 0.07 -0.10 -0.04 2.56 2.52 1gpsA5 MET 15 HE3 0.07 0.01 -0.05 -0.04 2.10 2.10 1gpsA5 SER 16 H -0.13 0.15 -0.31 -0.55 8.46 7.63 1gpsA5 SER 16 HA -0.27 0.18 0.82 -0.75 4.49 4.47 1gpsA5 SER 16 HB2 -0.12 0.12 0.03 -0.04 3.95 3.94 1gpsA5 SER 16 HB3 -0.10 0.04 0.11 -0.04 3.93 3.93 1gpsA5 ASN 17 H -0.32 0.33 0.00 -0.55 8.53 7.99 1gpsA5 ASN 17 HD21 0.49 0.11 0.13 -0.04 7.03 7.71 1gpsA5 ASN 17 HD22 0.19 0.11 0.10 -0.04 7.74 8.09 1gpsA5 ASN 17 HA -0.03 0.02 0.55 -0.75 4.76 4.55 1gpsA5 ASN 17 HB2 -0.03 0.11 0.19 -0.04 2.88 3.10 1gpsA5 ASN 17 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 1gpsA5 LYS 18 H -0.08 0.13 -0.15 -0.55 8.42 7.77 1gpsA5 LYS 18 HA -0.05 0.09 0.28 -0.75 4.32 3.88 1gpsA5 LYS 18 HB2 -0.06 0.00 0.11 -0.04 1.87 1.89 1gpsA5 LYS 18 HB3 -0.07 -0.00 0.06 -0.04 1.79 1.73 1gpsA5 LYS 18 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.38 1gpsA5 LYS 18 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 1gpsA5 LYS 18 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.65 1gpsA5 LYS 18 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1gpsA5 LYS 18 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.76 1gpsA5 LYS 18 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 1gpsA5 ASN 19 H -0.13 0.10 -0.47 -0.55 8.53 7.49 1gpsA5 ASN 19 HD21 -0.13 0.02 -0.02 -0.04 7.03 6.86 1gpsA5 ASN 19 HD22 -0.06 0.02 -0.03 -0.04 7.74 7.63 1gpsA5 ASN 19 HA -0.16 0.04 0.10 -0.75 4.76 3.97 1gpsA5 ASN 19 HB2 -0.16 0.14 0.11 -0.04 2.88 2.93 1gpsA5 ASN 19 HB3 -0.31 0.05 -0.06 -0.04 2.79 2.43 1gpsA5 CYS 20 H -0.20 0.30 -0.22 -0.55 8.50 7.84 1gpsA5 CYS 20 HA -0.45 0.04 0.29 -0.75 4.58 3.70 1gpsA5 CYS 20 HB2 -0.06 -0.00 0.02 -0.04 2.97 2.89 1gpsA5 CYS 20 HB3 -0.07 0.16 0.12 -0.04 2.97 3.13 1gpsA5 ALA 21 H -0.10 0.38 -0.20 -0.55 8.40 7.94 1gpsA5 ALA 21 HA -0.04 -0.06 -0.08 -0.75 4.34 3.40 1gpsA5 ALA 21 HB3 -0.03 0.08 0.14 -0.04 1.41 1.56 1gpsA5 GLN 22 H -0.09 0.54 -0.10 -0.55 8.47 8.27 1gpsA5 GLN 22 HA -0.03 -0.01 0.12 -0.75 4.36 3.69 1gpsA5 GLN 22 HB2 -0.07 0.09 0.03 -0.04 2.15 2.16 1gpsA5 GLN 22 HB3 -0.11 0.04 0.01 -0.04 2.02 1.92 1gpsA5 GLN 22 HG2 -0.04 0.02 -0.08 -0.04 2.40 2.26 1gpsA5 GLN 22 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.29 1gpsA5 GLN 22 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1gpsA5 GLN 22 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1gpsA5 VAL 23 H -0.18 0.61 -0.07 -0.55 8.24 8.04 1gpsA5 VAL 23 HA -0.03 0.03 0.59 -0.75 4.13 3.97 1gpsA5 VAL 23 HB -0.25 0.07 0.14 -0.04 2.12 2.03 1gpsA5 VAL 23 HG13 0.10 -0.02 -0.02 -0.04 0.97 0.99 1gpsA5 VAL 23 HG23 -0.28 0.05 0.01 -0.04 0.95 0.70 1gpsA5 CYS 24 H -0.06 0.54 -0.08 -0.55 8.50 8.35 1gpsA5 CYS 24 HA 0.21 0.00 0.17 -0.75 4.58 4.21 1gpsA5 CYS 24 HB2 -0.00 0.13 -0.07 -0.04 2.97 2.98 1gpsA5 CYS 24 HB3 0.13 -0.04 -0.19 -0.04 2.97 2.83 1gpsA5 GLN 25 H 0.06 0.65 -0.12 -0.55 8.47 8.51 1gpsA5 GLN 25 HA 0.10 0.51 0.18 -0.75 4.36 4.40 1gpsA5 GLN 25 HB2 0.02 0.01 0.01 -0.04 2.15 2.16 1gpsA5 GLN 25 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.95 1gpsA5 GLN 25 HG2 0.03 -0.12 0.01 -0.04 2.40 2.28 1gpsA5 GLN 25 HG3 0.05 0.19 0.05 -0.04 2.39 2.64 1gpsA5 GLN 25 HE21 0.05 -0.26 -0.26 -0.04 6.97 6.46 1gpsA5 GLN 25 HE22 0.12 0.11 -0.68 -0.04 7.69 7.20 1gpsA5 GLN 26 H 0.05 0.27 -0.39 -0.55 8.47 7.86 1gpsA5 GLN 26 HA 0.03 0.00 0.56 -0.75 4.36 4.20 1gpsA5 GLN 26 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 1gpsA5 GLN 26 HB3 0.04 0.21 0.25 -0.04 2.02 2.48 1gpsA5 GLN 26 HG2 0.04 -0.01 -0.11 -0.04 2.40 2.27 1gpsA5 GLN 26 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 1gpsA5 GLN 26 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.88 1gpsA5 GLN 26 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1gpsA5 GLU 27 H 0.13 0.62 0.02 -0.55 8.60 8.83 1gpsA5 GLU 27 HA 0.08 0.10 0.67 -0.75 4.29 4.39 1gpsA5 GLU 27 HB2 0.18 0.18 0.07 -0.04 2.09 2.49 1gpsA5 GLU 27 HB3 0.25 -0.09 0.20 -0.04 1.99 2.31 1gpsA5 GLU 27 HG2 0.09 -0.00 0.03 -0.04 2.34 2.43 1gpsA5 GLU 27 HG3 0.09 0.00 -0.10 -0.04 2.34 2.29 1gpsA5 GLY 28 H 0.03 0.27 -0.52 -0.55 8.43 7.67 1gpsA5 GLY 28 HA2 -0.11 0.01 0.17 -0.51 4.01 3.58 1gpsA5 GLY 28 HA3 -0.23 0.02 0.50 -0.51 4.01 3.80 1gpsA5 TRP 29 H 0.18 0.59 -0.14 -0.55 7.97 8.05 1gpsA5 TRP 29 HE1 0.03 -0.00 -0.18 -0.04 10.20 10.00 1gpsA5 TRP 29 HA 0.01 0.12 0.77 -0.75 4.62 4.76 1gpsA5 TRP 29 HB2 0.00 -0.16 -0.28 -0.04 3.23 2.76 1gpsA5 TRP 29 HB3 0.01 0.02 -0.15 -0.04 3.23 3.07 1gpsA5 TRP 29 HD1 0.02 0.08 -0.32 -0.04 7.22 6.96 1gpsA5 TRP 29 HE3 0.01 -0.03 -0.75 -0.04 7.59 6.78 1gpsA5 TRP 29 HZ2 0.02 -0.05 -0.04 -0.04 7.44 7.33 1gpsA5 TRP 29 HZ3 0.01 0.19 -0.26 -0.04 7.13 7.03 1gpsA5 TRP 29 HH2 0.01 -0.11 -0.12 -0.04 7.19 6.93 1gpsA5 GLY 30 H 0.22 0.35 0.35 -0.55 8.43 8.80 1gpsA5 GLY 30 HA2 0.07 0.06 0.45 -0.51 4.01 4.08 1gpsA5 GLY 30 HA3 0.09 -0.05 0.34 -0.51 4.01 3.88 1gpsA5 GLY 31 H 0.17 0.43 0.21 -0.55 8.43 8.69 1gpsA5 GLY 31 HA2 0.05 0.12 0.47 -0.51 4.01 4.15 1gpsA5 GLY 31 HA3 0.05 0.02 0.34 -0.51 4.01 3.91 1gpsA5 GLY 32 H 0.01 0.30 0.24 -0.55 8.43 8.43 1gpsA5 GLY 32 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 1gpsA5 GLY 32 HA3 -0.05 0.26 0.85 -0.51 4.01 4.56 1gpsA5 ASN 33 H -0.03 0.59 0.33 -0.55 8.53 8.87 1gpsA5 ASN 33 HD21 0.01 0.03 -0.14 -0.04 7.03 6.89 1gpsA5 ASN 33 HD22 0.01 0.01 -0.09 -0.04 7.74 7.62 1gpsA5 ASN 33 HA -0.01 0.05 0.39 -0.75 4.76 4.44 1gpsA5 ASN 33 HB2 0.04 -0.06 0.17 -0.04 2.88 2.99 1gpsA5 ASN 33 HB3 0.01 0.14 0.02 -0.04 2.79 2.93 1gpsA5 CYS 34 H 0.08 0.10 0.18 -0.55 8.50 8.31 1gpsA5 CYS 34 HA 0.10 0.29 0.88 -0.75 4.58 5.10 1gpsA5 CYS 34 HB2 0.11 -0.09 0.10 -0.04 2.97 3.05 1gpsA5 CYS 34 HB3 0.42 -0.04 0.10 -0.04 2.97 3.41 1gpsA5 ASP 35 H 0.04 0.49 0.23 -0.55 8.40 8.61 1gpsA5 ASP 35 HA -0.01 -0.01 0.22 -0.75 4.63 4.08 1gpsA5 ASP 35 HB2 -0.02 0.00 0.03 -0.04 2.71 2.69 1gpsA5 ASP 35 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1gpsA5 GLY 36 H -0.09 0.24 0.25 -0.55 8.43 8.28 1gpsA5 GLY 36 HA2 -0.14 -0.02 0.35 -0.51 4.01 3.69 1gpsA5 GLY 36 HA3 -0.10 0.09 0.38 -0.51 4.01 3.88 1gpsA5 PRO 37 HA -0.24 0.07 0.63 -0.51 4.44 4.39 1gpsA5 PRO 37 HB2 -0.04 -0.05 -0.04 -0.04 2.28 2.11 1gpsA5 PRO 37 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1gpsA5 PRO 37 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 1gpsA5 PRO 37 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 1gpsA5 PRO 37 HD2 -0.07 0.25 0.36 -0.04 3.68 4.18 1gpsA5 PRO 37 HD3 -0.09 0.06 0.20 -0.04 3.65 3.78 1gpsA5 PHE 38 H -0.03 0.15 0.05 -0.55 8.34 7.95 1gpsA5 PHE 38 HA 0.01 0.13 -0.11 -0.75 4.62 3.91 1gpsA5 PHE 38 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 1gpsA5 PHE 38 HB3 0.02 0.03 -0.07 -0.04 3.06 3.01 1gpsA5 PHE 38 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1gpsA5 PHE 38 HE2 -0.00 -0.03 0.05 -0.04 7.38 7.37 1gpsA5 PHE 38 HZ -0.00 -0.05 0.06 -0.04 7.32 7.29 1gpsA5 ARG 39 H 0.08 0.60 -0.00 -0.55 8.46 8.59 1gpsA5 ARG 39 HA 0.07 0.06 0.93 -0.75 4.34 4.64 1gpsA5 ARG 39 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 1gpsA5 ARG 39 HB3 0.01 0.02 -0.08 -0.04 1.80 1.71 1gpsA5 ARG 39 HG2 0.01 0.02 -0.05 -0.04 1.67 1.60 1gpsA5 ARG 39 HG3 0.04 0.03 -0.05 -0.04 1.67 1.64 1gpsA5 ARG 39 HD2 0.02 0.01 -0.19 -0.04 3.22 3.02 1gpsA5 ARG 39 HD3 0.02 0.02 -0.11 -0.04 3.22 3.12 1gpsA5 ARG 40 H 0.06 0.31 0.17 -0.55 8.46 8.45 1gpsA5 ARG 40 HA 0.02 0.17 0.85 -0.75 4.34 4.63 1gpsA5 ARG 40 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 1gpsA5 ARG 40 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 1gpsA5 ARG 40 HG2 -0.01 -0.05 -0.25 -0.04 1.67 1.32 1gpsA5 ARG 40 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 1gpsA5 ARG 40 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1gpsA5 ARG 40 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1gpsA5 CYS 41 H 0.04 0.26 0.16 -0.55 8.50 8.41 1gpsA5 CYS 41 HA 0.04 0.17 0.86 -0.75 4.58 4.89 1gpsA5 CYS 41 HB2 0.24 -0.00 -0.03 -0.04 2.97 3.14 1gpsA5 CYS 41 HB3 0.24 0.07 0.19 -0.04 2.97 3.43 1gpsA5 LYS 42 H -0.03 0.42 0.26 -0.55 8.42 8.52 1gpsA5 LYS 42 HA -0.17 0.14 1.08 -0.75 4.32 4.62 1gpsA5 LYS 42 HB2 -0.05 -0.02 0.15 -0.04 1.87 1.91 1gpsA5 LYS 42 HB3 -0.08 0.06 -0.02 -0.04 1.79 1.71 1gpsA5 LYS 42 HG2 -0.07 0.08 -0.05 -0.04 1.46 1.38 1gpsA5 LYS 42 HG3 -0.07 -0.07 -0.18 -0.04 1.46 1.10 1gpsA5 LYS 42 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1gpsA5 LYS 42 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1gpsA5 LYS 42 HE2 -0.03 -0.08 -0.12 -0.04 2.99 2.73 1gpsA5 LYS 42 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1gpsA5 CYS 43 H -0.34 0.90 0.37 -0.55 8.50 8.89 1gpsA5 CYS 43 HA -0.14 0.13 1.01 -0.75 4.58 4.83 1gpsA5 CYS 43 HB2 -1.13 -0.05 -0.36 -0.04 2.97 1.39 1gpsA5 CYS 43 HB3 -0.52 0.08 -0.13 -0.04 2.97 2.36 1gpsA5 ILE 44 H 0.10 0.75 0.34 -0.55 8.25 8.88 1gpsA5 ILE 44 HA 0.24 0.20 1.01 -0.75 4.18 4.89 1gpsA5 ILE 44 HB 0.11 0.04 0.02 -0.04 1.89 2.02 1gpsA5 ILE 44 HG12 0.06 0.00 -0.19 -0.04 1.49 1.32 1gpsA5 ILE 44 HG13 0.12 -0.15 0.07 -0.04 1.21 1.21 1gpsA5 ILE 44 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1gpsA5 ILE 44 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1gpsA5 ARG 45 H 0.28 0.68 0.41 -0.55 8.46 9.27 1gpsA5 ARG 45 HA 0.09 -0.01 0.51 -0.75 4.34 4.17 1gpsA5 ARG 45 HB2 0.11 -0.02 -0.20 -0.04 1.90 1.74 1gpsA5 ARG 45 HB3 -0.19 0.01 -0.04 -0.04 1.80 1.54 1gpsA5 ARG 45 HG2 -0.49 0.30 0.07 -0.04 1.67 1.52 1gpsA5 ARG 45 HG3 -0.19 0.08 -0.25 -0.04 1.67 1.27 1gpsA5 ARG 45 HD2 -0.04 -0.16 0.15 -0.04 3.22 3.13 1gpsA5 ARG 45 HD3 -0.01 -0.29 0.19 -0.04 3.22 3.08 1gpsA5 GLN 46 H -0.02 0.26 0.12 -0.55 8.47 8.28 1gpsA5 GLN 46 HA -0.00 0.03 0.66 -0.75 4.36 4.30 1gpsA5 GLN 46 HB2 -0.01 0.01 0.19 -0.04 2.15 2.30 1gpsA5 GLN 46 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1gpsA5 GLN 46 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 1gpsA5 GLN 46 HG3 0.02 -0.04 -0.19 -0.04 2.39 2.15 1gpsA5 GLN 46 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1gpsA5 GLN 46 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1gpsA5 CYS 47 H -0.04 0.46 0.10 -0.55 8.50 8.47 1gpsA5 CYS 47 HA -0.14 0.13 0.51 -0.75 4.58 4.33 1gpsA5 CYS 47 HB2 -0.05 0.17 0.05 -0.04 2.97 3.10 1gpsA5 CYS 47 HB3 -0.07 -0.01 0.05 -0.04 2.97 2.90