============================================================================= 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 -5.667 -0.803 -4.357 -99.200 -91.000 TRP 29 1.040 3.457 5.923 -0.087 -99.200 -91.000 TRP6 29 1.020 3.897 6.010 2.220 -99.200 -91.000 PHE 38 1.000 -5.110 -11.500 -0.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA4 LYS 1 HA 0.02 -0.07 0.21 -0.75 4.32 3.72 1gpsA4 LYS 1 HB2 0.02 -0.05 -0.02 -0.04 1.87 1.79 1gpsA4 LYS 1 HB3 0.02 -0.01 0.02 -0.04 1.79 1.77 1gpsA4 LYS 1 HG2 0.02 0.07 -0.04 -0.04 1.46 1.46 1gpsA4 LYS 1 HG3 0.03 -0.04 -0.42 -0.04 1.46 0.98 1gpsA4 LYS 1 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1gpsA4 LYS 1 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1gpsA4 LYS 1 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1gpsA4 LYS 1 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.83 1gpsA4 ILE 2 H 0.03 0.14 0.09 -0.55 8.25 7.97 1gpsA4 ILE 2 HA 0.06 0.14 0.55 -0.75 4.18 4.17 1gpsA4 ILE 2 HB 0.04 -0.04 -0.03 -0.04 1.89 1.82 1gpsA4 ILE 2 HG12 0.03 0.01 -0.09 -0.04 1.49 1.39 1gpsA4 ILE 2 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 1gpsA4 ILE 2 HG23 0.07 0.03 -0.22 -0.04 0.93 0.76 1gpsA4 ILE 2 HD13 0.02 -0.00 0.00 -0.04 0.88 0.86 1gpsA4 CYS 3 H 0.12 0.65 0.32 -0.55 8.50 9.05 1gpsA4 CYS 3 HA 0.15 0.08 0.81 -0.75 4.58 4.87 1gpsA4 CYS 3 HB2 0.23 0.03 0.21 -0.04 2.97 3.41 1gpsA4 CYS 3 HB3 0.45 -0.01 0.09 -0.04 2.97 3.46 1gpsA4 ARG 4 H 0.10 0.29 0.04 -0.55 8.46 8.33 1gpsA4 ARG 4 HA -0.07 0.43 0.51 -0.75 4.34 4.45 1gpsA4 ARG 4 HB2 0.02 -0.01 -0.11 -0.04 1.90 1.76 1gpsA4 ARG 4 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.85 1gpsA4 ARG 4 HG2 -0.10 -0.06 -0.27 -0.04 1.67 1.21 1gpsA4 ARG 4 HG3 -0.08 0.11 -0.18 -0.04 1.67 1.47 1gpsA4 ARG 4 HD2 -0.03 -0.03 -0.16 -0.04 3.22 2.96 1gpsA4 ARG 4 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1gpsA4 ARG 5 H -0.49 0.63 0.13 -0.55 8.46 8.17 1gpsA4 ARG 5 HA -0.08 0.20 0.80 -0.75 4.34 4.51 1gpsA4 ARG 5 HB2 -0.04 0.03 -0.10 -0.04 1.90 1.74 1gpsA4 ARG 5 HB3 0.04 0.00 -0.02 -0.04 1.80 1.79 1gpsA4 ARG 5 HG2 0.09 0.08 -0.19 -0.04 1.67 1.61 1gpsA4 ARG 5 HG3 0.25 -0.11 -0.27 -0.04 1.67 1.50 1gpsA4 ARG 5 HD2 0.44 0.02 -0.07 -0.04 3.22 3.57 1gpsA4 ARG 5 HD3 0.17 0.01 -0.04 -0.04 3.22 3.33 1gpsA4 ARG 6 H -0.08 0.17 0.13 -0.55 8.46 8.12 1gpsA4 ARG 6 HA -0.20 0.18 0.88 -0.75 4.34 4.44 1gpsA4 ARG 6 HB2 -0.06 0.11 0.07 -0.04 1.90 1.98 1gpsA4 ARG 6 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.68 1gpsA4 ARG 6 HG2 -0.03 -0.07 0.18 -0.04 1.67 1.72 1gpsA4 ARG 6 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1gpsA4 ARG 6 HD2 -0.01 0.01 0.04 -0.04 3.22 3.21 1gpsA4 ARG 6 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 1gpsA4 SER 7 H -0.23 0.37 0.29 -0.55 8.46 8.35 1gpsA4 SER 7 HA -0.06 0.02 0.54 -0.75 4.49 4.24 1gpsA4 SER 7 HB2 -0.19 0.03 0.07 -0.04 3.95 3.83 1gpsA4 SER 7 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1gpsA4 ALA 8 H 0.06 0.28 0.27 -0.55 8.40 8.46 1gpsA4 ALA 8 HA 0.05 0.12 0.57 -0.75 4.34 4.32 1gpsA4 ALA 8 HB3 0.06 0.02 0.13 -0.04 1.41 1.57 1gpsA4 GLY 9 H 0.09 0.03 -0.33 -0.55 8.43 7.68 1gpsA4 GLY 9 HA2 0.04 0.13 0.36 -0.51 4.01 4.03 1gpsA4 GLY 9 HA3 0.07 0.02 0.24 -0.51 4.01 3.83 1gpsA4 PHE 10 H 0.13 0.38 -0.63 -0.55 8.34 7.67 1gpsA4 PHE 10 HA -0.01 0.12 0.88 -0.75 4.62 4.86 1gpsA4 PHE 10 HB2 -0.03 -0.09 -0.16 -0.04 3.15 2.82 1gpsA4 PHE 10 HB3 -0.04 0.08 0.01 -0.04 3.06 3.07 1gpsA4 PHE 10 HD2 -0.02 -0.03 -0.38 -0.04 7.28 6.81 1gpsA4 PHE 10 HE2 -0.02 0.08 -0.58 -0.04 7.38 6.82 1gpsA4 PHE 10 HZ -0.03 -0.01 -0.30 -0.04 7.32 6.94 1gpsA4 LYS 11 H -0.53 0.18 0.01 -0.55 8.42 7.53 1gpsA4 LYS 11 HA -0.03 0.11 0.69 -0.75 4.32 4.34 1gpsA4 LYS 11 HB2 -0.25 0.00 0.15 -0.04 1.87 1.72 1gpsA4 LYS 11 HB3 -0.11 0.00 0.06 -0.04 1.79 1.69 1gpsA4 LYS 11 HG2 -0.08 -0.00 -0.22 -0.04 1.46 1.12 1gpsA4 LYS 11 HG3 -0.08 -0.00 -0.03 -0.04 1.46 1.30 1gpsA4 LYS 11 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 1gpsA4 LYS 11 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 1gpsA4 LYS 11 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1gpsA4 LYS 11 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1gpsA4 GLY 12 H 0.13 0.25 0.14 -0.55 8.43 8.41 1gpsA4 GLY 12 HA2 0.10 -0.01 0.32 -0.51 4.01 3.91 1gpsA4 GLY 12 HA3 0.05 0.03 0.06 -0.51 4.01 3.64 1gpsA4 PRO 13 HA 0.15 0.16 0.42 -0.51 4.44 4.65 1gpsA4 PRO 13 HB2 0.09 -0.05 0.09 -0.04 2.28 2.37 1gpsA4 PRO 13 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 1gpsA4 PRO 13 HG2 0.05 0.02 0.19 -0.04 2.03 2.24 1gpsA4 PRO 13 HG3 0.04 0.00 0.10 -0.04 2.03 2.13 1gpsA4 PRO 13 HD2 0.00 0.30 0.12 -0.04 3.68 4.06 1gpsA4 PRO 13 HD3 0.04 0.02 0.14 -0.04 3.65 3.81 1gpsA4 CYS 14 H 0.12 0.31 0.14 -0.55 8.50 8.52 1gpsA4 CYS 14 HA 0.13 0.08 0.87 -0.75 4.58 4.90 1gpsA4 CYS 14 HB2 -0.31 -0.04 -0.08 -0.04 2.97 2.50 1gpsA4 CYS 14 HB3 -0.70 0.02 -0.14 -0.04 2.97 2.11 1gpsA4 MET 15 H 0.03 0.35 -0.15 -0.55 8.47 8.16 1gpsA4 MET 15 HA -0.12 0.10 0.45 -0.75 4.52 4.19 1gpsA4 MET 15 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 1gpsA4 MET 15 HB3 0.02 -0.02 0.06 -0.04 2.03 2.06 1gpsA4 MET 15 HG2 0.10 0.00 0.03 -0.04 2.63 2.71 1gpsA4 MET 15 HG3 0.23 -0.01 0.06 -0.04 2.56 2.80 1gpsA4 MET 15 HE3 0.12 -0.02 -0.04 -0.04 2.10 2.13 1gpsA4 SER 16 H -0.15 0.16 -0.36 -0.55 8.46 7.56 1gpsA4 SER 16 HA -0.29 0.19 0.63 -0.75 4.49 4.26 1gpsA4 SER 16 HB2 -0.08 0.16 -0.02 -0.04 3.95 3.97 1gpsA4 SER 16 HB3 -0.07 -0.11 0.07 -0.04 3.93 3.78 1gpsA4 ASN 17 H -0.22 0.26 0.13 -0.55 8.53 8.15 1gpsA4 ASN 17 HD21 -0.06 0.12 -0.00 -0.04 7.03 7.04 1gpsA4 ASN 17 HD22 -0.05 0.03 0.00 -0.04 7.74 7.68 1gpsA4 ASN 17 HA -0.20 0.04 0.55 -0.75 4.76 4.40 1gpsA4 ASN 17 HB2 -0.11 0.11 0.29 -0.04 2.88 3.13 1gpsA4 ASN 17 HB3 -0.15 0.08 0.22 -0.04 2.79 2.89 1gpsA4 LYS 18 H -0.09 0.08 -0.18 -0.55 8.42 7.67 1gpsA4 LYS 18 HA -0.04 0.10 0.38 -0.75 4.32 4.01 1gpsA4 LYS 18 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 1gpsA4 LYS 18 HB3 -0.03 -0.00 0.05 -0.04 1.79 1.77 1gpsA4 LYS 18 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 1gpsA4 LYS 18 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1gpsA4 LYS 18 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 1gpsA4 LYS 18 HD3 0.00 -0.02 -0.25 -0.04 1.68 1.38 1gpsA4 LYS 18 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1gpsA4 LYS 18 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1gpsA4 ASN 19 H -0.04 0.09 -0.23 -0.55 8.53 7.81 1gpsA4 ASN 19 HD21 0.07 0.04 0.03 -0.04 7.03 7.13 1gpsA4 ASN 19 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 1gpsA4 ASN 19 HA 0.08 0.06 0.27 -0.75 4.76 4.41 1gpsA4 ASN 19 HB2 0.04 0.11 0.13 -0.04 2.88 3.12 1gpsA4 ASN 19 HB3 0.28 0.09 0.04 -0.04 2.79 3.16 1gpsA4 CYS 20 H -0.15 0.20 -0.45 -0.55 8.50 7.56 1gpsA4 CYS 20 HA -0.35 0.06 0.29 -0.75 4.58 3.83 1gpsA4 CYS 20 HB2 -0.50 0.02 -0.12 -0.04 2.97 2.33 1gpsA4 CYS 20 HB3 -0.24 0.13 -0.13 -0.04 2.97 2.70 1gpsA4 ALA 21 H -0.08 0.74 -0.00 -0.55 8.40 8.51 1gpsA4 ALA 21 HA -0.03 -0.07 0.29 -0.75 4.34 3.78 1gpsA4 ALA 21 HB3 -0.02 0.06 0.17 -0.04 1.41 1.57 1gpsA4 GLN 22 H 0.02 0.69 -0.15 -0.55 8.47 8.47 1gpsA4 GLN 22 HA 0.04 -0.01 0.24 -0.75 4.36 3.88 1gpsA4 GLN 22 HB2 0.05 0.17 0.10 -0.04 2.15 2.43 1gpsA4 GLN 22 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 1gpsA4 GLN 22 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1gpsA4 GLN 22 HG3 0.03 -0.04 0.00 -0.04 2.39 2.34 1gpsA4 GLN 22 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1gpsA4 GLN 22 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1gpsA4 VAL 23 H 0.12 0.36 -0.17 -0.55 8.24 7.99 1gpsA4 VAL 23 HA 0.09 0.04 0.35 -0.75 4.13 3.86 1gpsA4 VAL 23 HB 0.22 0.09 0.07 -0.04 2.12 2.46 1gpsA4 VAL 23 HG13 0.14 -0.02 -0.25 -0.04 0.97 0.80 1gpsA4 VAL 23 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 1gpsA4 CYS 24 H 0.06 0.41 -0.25 -0.55 8.50 8.17 1gpsA4 CYS 24 HA 0.24 -0.03 0.24 -0.75 4.58 4.27 1gpsA4 CYS 24 HB2 -0.01 0.07 -0.04 -0.04 2.97 2.94 1gpsA4 CYS 24 HB3 0.07 0.03 -0.02 -0.04 2.97 3.01 1gpsA4 GLN 25 H 0.09 0.71 -0.03 -0.55 8.47 8.69 1gpsA4 GLN 25 HA 0.10 0.32 0.43 -0.75 4.36 4.45 1gpsA4 GLN 25 HB2 0.05 0.10 0.08 -0.04 2.15 2.35 1gpsA4 GLN 25 HB3 0.05 -0.05 -0.00 -0.04 2.02 1.98 1gpsA4 GLN 25 HG2 0.06 0.02 0.04 -0.04 2.40 2.47 1gpsA4 GLN 25 HG3 0.06 -0.02 0.05 -0.04 2.39 2.44 1gpsA4 GLN 25 HE21 0.02 -0.05 -0.09 -0.04 6.97 6.81 1gpsA4 GLN 25 HE22 0.02 -0.05 -0.27 -0.04 7.69 7.36 1gpsA4 GLN 26 H 0.08 0.38 -0.15 -0.55 8.47 8.22 1gpsA4 GLN 26 HA 0.04 0.01 0.55 -0.75 4.36 4.20 1gpsA4 GLN 26 HB2 0.05 0.05 0.16 -0.04 2.15 2.37 1gpsA4 GLN 26 HB3 0.07 0.23 0.18 -0.04 2.02 2.46 1gpsA4 GLN 26 HG2 0.03 -0.03 0.12 -0.04 2.40 2.48 1gpsA4 GLN 26 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 1gpsA4 GLN 26 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.90 1gpsA4 GLN 26 HE22 0.03 -0.02 0.01 -0.04 7.69 7.66 1gpsA4 GLU 27 H 0.14 0.28 -0.37 -0.55 8.60 8.11 1gpsA4 GLU 27 HA 0.08 0.06 0.45 -0.75 4.29 4.13 1gpsA4 GLU 27 HB2 0.17 0.21 0.03 -0.04 2.09 2.46 1gpsA4 GLU 27 HB3 0.40 -0.02 0.01 -0.04 1.99 2.34 1gpsA4 GLU 27 HG2 0.22 -0.00 0.09 -0.04 2.34 2.61 1gpsA4 GLU 27 HG3 0.14 -0.00 0.03 -0.04 2.34 2.46 1gpsA4 GLY 28 H 0.07 0.33 -0.12 -0.55 8.43 8.17 1gpsA4 GLY 28 HA2 -0.06 0.01 0.26 -0.51 4.01 3.70 1gpsA4 GLY 28 HA3 -0.18 0.10 0.57 -0.51 4.01 4.00 1gpsA4 TRP 29 H 0.20 0.30 -0.05 -0.55 7.97 7.87 1gpsA4 TRP 29 HE1 0.01 -0.03 -0.10 -0.04 10.20 10.04 1gpsA4 TRP 29 HA -0.00 0.09 0.70 -0.75 4.62 4.66 1gpsA4 TRP 29 HB2 -0.00 -0.10 -0.14 -0.04 3.23 2.95 1gpsA4 TRP 29 HB3 -0.00 0.13 -0.13 -0.04 3.23 3.18 1gpsA4 TRP 29 HD1 0.01 0.04 -0.09 -0.04 7.22 7.14 1gpsA4 TRP 29 HE3 -0.00 -0.01 -0.59 -0.04 7.59 6.94 1gpsA4 TRP 29 HZ2 0.00 -0.02 -0.13 -0.04 7.44 7.26 1gpsA4 TRP 29 HZ3 -0.00 0.08 -0.12 -0.04 7.13 7.04 1gpsA4 TRP 29 HH2 0.00 -0.07 -0.12 -0.04 7.19 6.96 1gpsA4 GLY 30 H 0.25 0.45 0.24 -0.55 8.43 8.83 1gpsA4 GLY 30 HA2 0.08 0.10 0.13 -0.51 4.01 3.81 1gpsA4 GLY 30 HA3 0.08 -0.04 0.35 -0.51 4.01 3.89 1gpsA4 GLY 31 H 0.16 0.30 -0.34 -0.55 8.43 8.00 1gpsA4 GLY 31 HA2 0.03 0.00 0.37 -0.51 4.01 3.91 1gpsA4 GLY 31 HA3 0.03 0.15 0.69 -0.51 4.01 4.37 1gpsA4 GLY 32 H -0.03 0.28 0.16 -0.55 8.43 8.29 1gpsA4 GLY 32 HA2 -0.14 0.09 0.65 -0.51 4.01 4.10 1gpsA4 GLY 32 HA3 -0.14 0.05 0.02 -0.51 4.01 3.43 1gpsA4 ASN 33 H -0.15 0.92 0.33 -0.55 8.53 9.08 1gpsA4 ASN 33 HD21 -0.08 -0.03 -0.03 -0.04 7.03 6.85 1gpsA4 ASN 33 HD22 -0.06 -0.01 -0.09 -0.04 7.74 7.55 1gpsA4 ASN 33 HA -0.13 0.03 0.66 -0.75 4.76 4.57 1gpsA4 ASN 33 HB2 -0.08 -0.02 0.07 -0.04 2.88 2.81 1gpsA4 ASN 33 HB3 -0.07 0.01 -0.02 -0.04 2.79 2.67 1gpsA4 CYS 34 H -0.17 0.07 0.08 -0.55 8.50 7.93 1gpsA4 CYS 34 HA -0.18 0.29 0.80 -0.75 4.58 4.73 1gpsA4 CYS 34 HB2 -0.29 -0.09 -0.12 -0.04 2.97 2.43 1gpsA4 CYS 34 HB3 -0.32 -0.07 -0.03 -0.04 2.97 2.52 1gpsA4 ASP 35 H -0.07 0.60 0.25 -0.55 8.40 8.63 1gpsA4 ASP 35 HA 0.02 0.04 0.78 -0.75 4.63 4.72 1gpsA4 ASP 35 HB2 -0.01 -0.00 -0.00 -0.04 2.71 2.65 1gpsA4 ASP 35 HB3 -0.04 -0.01 -0.07 -0.04 2.70 2.54 1gpsA4 GLY 36 H 0.09 0.17 0.13 -0.55 8.43 8.28 1gpsA4 GLY 36 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1gpsA4 GLY 36 HA3 0.01 0.08 0.34 -0.51 4.01 3.94 1gpsA4 PRO 37 HA -0.08 0.04 0.57 -0.51 4.44 4.46 1gpsA4 PRO 37 HB2 0.02 -0.07 0.03 -0.04 2.28 2.22 1gpsA4 PRO 37 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1gpsA4 PRO 37 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1gpsA4 PRO 37 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 1gpsA4 PRO 37 HD2 0.01 0.25 0.35 -0.04 3.68 4.25 1gpsA4 PRO 37 HD3 -0.01 0.06 0.19 -0.04 3.65 3.85 1gpsA4 PHE 38 H 0.04 0.15 0.05 -0.55 8.34 8.02 1gpsA4 PHE 38 HA -0.03 0.18 -0.03 -0.75 4.62 3.97 1gpsA4 PHE 38 HB2 -0.00 -0.05 0.05 -0.04 3.15 3.11 1gpsA4 PHE 38 HB3 -0.00 -0.03 -0.12 -0.04 3.06 2.87 1gpsA4 PHE 38 HD2 -0.02 -0.03 -0.20 -0.04 7.28 6.99 1gpsA4 PHE 38 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.34 1gpsA4 PHE 38 HZ -0.01 -0.05 0.03 -0.04 7.32 7.24 1gpsA4 ARG 39 H 0.10 0.41 -0.52 -0.55 8.46 7.90 1gpsA4 ARG 39 HA 0.10 0.05 0.71 -0.75 4.34 4.44 1gpsA4 ARG 39 HB2 0.05 -0.02 -0.06 -0.04 1.90 1.82 1gpsA4 ARG 39 HB3 0.06 0.01 -0.06 -0.04 1.80 1.78 1gpsA4 ARG 39 HG2 0.06 -0.01 -0.11 -0.04 1.67 1.57 1gpsA4 ARG 39 HG3 0.09 -0.03 -0.28 -0.04 1.67 1.41 1gpsA4 ARG 39 HD2 0.11 0.07 -0.89 -0.04 3.22 2.47 1gpsA4 ARG 39 HD3 0.06 -0.03 -0.29 -0.04 3.22 2.92 1gpsA4 ARG 40 H 0.02 0.44 0.18 -0.55 8.46 8.54 1gpsA4 ARG 40 HA -0.02 0.08 0.28 -0.75 4.34 3.92 1gpsA4 ARG 40 HB2 -0.04 -0.04 0.14 -0.04 1.90 1.92 1gpsA4 ARG 40 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 1gpsA4 ARG 40 HG2 0.01 0.12 0.21 -0.04 1.67 1.97 1gpsA4 ARG 40 HG3 -0.01 0.00 0.09 -0.04 1.67 1.71 1gpsA4 ARG 40 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1gpsA4 ARG 40 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1gpsA4 CYS 41 H -0.12 0.26 0.18 -0.55 8.50 8.27 1gpsA4 CYS 41 HA -0.28 0.15 0.85 -0.75 4.58 4.55 1gpsA4 CYS 41 HB2 -0.86 0.04 -0.11 -0.04 2.97 2.01 1gpsA4 CYS 41 HB3 -0.34 0.07 0.16 -0.04 2.97 2.82 1gpsA4 LYS 42 H -0.17 0.39 0.23 -0.55 8.42 8.32 1gpsA4 LYS 42 HA -0.25 0.16 0.84 -0.75 4.32 4.32 1gpsA4 LYS 42 HB2 -0.12 0.01 0.07 -0.04 1.87 1.79 1gpsA4 LYS 42 HB3 -0.15 0.02 -0.20 -0.04 1.79 1.42 1gpsA4 LYS 42 HG2 -0.14 -0.01 -0.23 -0.04 1.46 1.04 1gpsA4 LYS 42 HG3 -0.10 -0.05 -0.22 -0.04 1.46 1.04 1gpsA4 LYS 42 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 1gpsA4 LYS 42 HD3 -0.08 0.05 -0.14 -0.04 1.68 1.47 1gpsA4 LYS 42 HE2 -0.04 0.07 -0.02 -0.04 2.99 2.95 1gpsA4 LYS 42 HE3 -0.07 -0.05 -0.06 -0.04 2.99 2.77 1gpsA4 CYS 43 H -0.48 0.75 0.25 -0.55 8.50 8.47 1gpsA4 CYS 43 HA -0.30 0.03 0.88 -0.75 4.58 4.44 1gpsA4 CYS 43 HB2 -1.29 0.06 0.03 -0.04 2.97 1.73 1gpsA4 CYS 43 HB3 -0.90 0.09 -0.02 -0.04 2.97 2.10 1gpsA4 ILE 44 H -0.06 0.57 0.13 -0.55 8.25 8.34 1gpsA4 ILE 44 HA 0.11 0.38 0.72 -0.75 4.18 4.63 1gpsA4 ILE 44 HB 0.07 0.02 -0.22 -0.04 1.89 1.72 1gpsA4 ILE 44 HG12 -0.03 -0.03 -0.22 -0.04 1.49 1.17 1gpsA4 ILE 44 HG13 0.01 0.05 -0.49 -0.04 1.21 0.74 1gpsA4 ILE 44 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1gpsA4 ILE 44 HD13 0.03 0.01 -0.20 -0.04 0.88 0.67 1gpsA4 ARG 45 H 0.30 0.62 0.30 -0.55 8.46 9.13 1gpsA4 ARG 45 HA 0.13 0.03 0.20 -0.75 4.34 3.94 1gpsA4 ARG 45 HB2 0.04 0.05 0.17 -0.04 1.90 2.12 1gpsA4 ARG 45 HB3 0.19 -0.05 0.35 -0.04 1.80 2.24 1gpsA4 ARG 45 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1gpsA4 ARG 45 HG3 -0.02 -0.01 -0.26 -0.04 1.67 1.34 1gpsA4 ARG 45 HD2 -0.17 0.05 0.03 -0.04 3.22 3.09 1gpsA4 ARG 45 HD3 -0.41 0.06 0.06 -0.04 3.22 2.89 1gpsA4 GLN 46 H 0.05 0.15 0.11 -0.55 8.47 8.23 1gpsA4 GLN 46 HA 0.04 0.09 0.62 -0.75 4.36 4.35 1gpsA4 GLN 46 HB2 0.02 -0.03 0.20 -0.04 2.15 2.30 1gpsA4 GLN 46 HB3 0.02 0.10 0.06 -0.04 2.02 2.16 1gpsA4 GLN 46 HG2 0.03 -0.09 0.00 -0.04 2.40 2.31 1gpsA4 GLN 46 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 1gpsA4 GLN 46 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 1gpsA4 GLN 46 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 1gpsA4 CYS 47 H 0.03 0.62 0.37 -0.55 8.50 8.96 1gpsA4 CYS 47 HA -0.01 0.15 0.63 -0.75 4.58 4.59 1gpsA4 CYS 47 HB2 0.03 0.08 0.03 -0.04 2.97 3.07 1gpsA4 CYS 47 HB3 0.00 -0.02 0.02 -0.04 2.97 2.94