============================================================================= 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 -5.003 -0.870 -5.280 -99.200 -91.000 TRP 29 1.040 2.773 5.833 -0.313 -99.200 -91.000 TRP6 29 1.020 2.817 5.770 2.027 -99.200 -91.000 PHE 38 1.000 -9.853 -11.590 -0.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA2 LYS 1 HA 0.01 -0.08 0.20 -0.75 4.32 3.70 1gpsA2 LYS 1 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 1gpsA2 LYS 1 HB3 0.01 -0.13 -0.11 -0.04 1.79 1.52 1gpsA2 LYS 1 HG2 0.03 -0.06 -0.07 -0.04 1.46 1.31 1gpsA2 LYS 1 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1gpsA2 LYS 1 HD2 0.02 -0.06 -0.16 -0.04 1.69 1.45 1gpsA2 LYS 1 HD3 0.03 0.04 -0.07 -0.04 1.68 1.64 1gpsA2 LYS 1 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1gpsA2 LYS 1 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1gpsA2 ILE 2 H 0.03 0.16 0.10 -0.55 8.25 7.98 1gpsA2 ILE 2 HA 0.04 0.26 1.04 -0.75 4.18 4.77 1gpsA2 ILE 2 HB 0.04 -0.05 0.06 -0.04 1.89 1.89 1gpsA2 ILE 2 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 1gpsA2 ILE 2 HG13 0.02 -0.01 -0.04 -0.04 1.21 1.14 1gpsA2 ILE 2 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 1gpsA2 ILE 2 HD13 0.02 0.03 -0.28 -0.04 0.88 0.62 1gpsA2 CYS 3 H 0.09 0.81 0.17 -0.55 8.50 9.02 1gpsA2 CYS 3 HA 0.14 0.14 0.78 -0.75 4.58 4.89 1gpsA2 CYS 3 HB2 0.10 -0.03 0.15 -0.04 2.97 3.15 1gpsA2 CYS 3 HB3 0.39 0.01 0.09 -0.04 2.97 3.42 1gpsA2 ARG 4 H 0.11 0.36 -0.17 -0.55 8.46 8.21 1gpsA2 ARG 4 HA 0.07 0.35 0.54 -0.75 4.34 4.55 1gpsA2 ARG 4 HB2 0.05 -0.02 0.00 -0.04 1.90 1.89 1gpsA2 ARG 4 HB3 0.03 0.00 0.16 -0.04 1.80 1.96 1gpsA2 ARG 4 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 1gpsA2 ARG 4 HG3 -0.02 0.01 -0.15 -0.04 1.67 1.46 1gpsA2 ARG 4 HD2 0.02 0.03 -0.16 -0.04 3.22 3.07 1gpsA2 ARG 4 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.10 1gpsA2 ARG 5 H -0.06 0.51 -0.14 -0.55 8.46 8.21 1gpsA2 ARG 5 HA -0.03 0.13 0.78 -0.75 4.34 4.46 1gpsA2 ARG 5 HB2 0.26 -0.06 -0.01 -0.04 1.90 2.05 1gpsA2 ARG 5 HB3 -0.15 0.13 -0.09 -0.04 1.80 1.64 1gpsA2 ARG 5 HG2 0.03 -0.01 0.13 -0.04 1.67 1.77 1gpsA2 ARG 5 HG3 0.09 0.00 0.05 -0.04 1.67 1.77 1gpsA2 ARG 5 HD2 0.16 0.05 0.01 -0.04 3.22 3.40 1gpsA2 ARG 5 HD3 0.11 -0.02 0.01 -0.04 3.22 3.29 1gpsA2 ARG 6 H -0.08 0.11 0.07 -0.55 8.46 8.01 1gpsA2 ARG 6 HA -0.16 0.30 0.79 -0.75 4.34 4.51 1gpsA2 ARG 6 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 1gpsA2 ARG 6 HB3 -0.06 0.06 0.07 -0.04 1.80 1.83 1gpsA2 ARG 6 HG2 -0.03 0.01 0.06 -0.04 1.67 1.66 1gpsA2 ARG 6 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 1gpsA2 ARG 6 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.11 1gpsA2 ARG 6 HD3 -0.07 -0.04 -0.10 -0.04 3.22 2.97 1gpsA2 SER 7 H -0.24 0.62 0.33 -0.55 8.46 8.63 1gpsA2 SER 7 HA -0.56 0.02 0.41 -0.75 4.49 3.60 1gpsA2 SER 7 HB2 -0.28 0.08 0.13 -0.04 3.95 3.84 1gpsA2 SER 7 HB3 -0.04 0.29 0.19 -0.04 3.93 4.33 1gpsA2 ALA 8 H -0.04 0.18 0.11 -0.55 8.40 8.11 1gpsA2 ALA 8 HA 0.04 0.12 0.28 -0.75 4.34 4.02 1gpsA2 ALA 8 HB3 0.18 0.03 0.12 -0.04 1.41 1.69 1gpsA2 GLY 9 H 0.03 0.23 -1.14 -0.55 8.43 7.02 1gpsA2 GLY 9 HA2 0.05 0.18 0.68 -0.51 4.01 4.41 1gpsA2 GLY 9 HA3 0.08 0.02 0.05 -0.51 4.01 3.65 1gpsA2 PHE 10 H 0.14 0.08 -0.13 -0.55 8.34 7.87 1gpsA2 PHE 10 HA -0.02 0.16 0.56 -0.75 4.62 4.56 1gpsA2 PHE 10 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 1gpsA2 PHE 10 HB3 -0.08 -0.03 0.19 -0.04 3.06 3.10 1gpsA2 PHE 10 HD2 -0.02 0.03 -0.33 -0.04 7.28 6.92 1gpsA2 PHE 10 HE2 -0.00 0.15 -0.39 -0.04 7.38 7.09 1gpsA2 PHE 10 HZ -0.00 -0.08 -0.04 -0.04 7.32 7.16 1gpsA2 LYS 11 H -0.01 0.36 -0.26 -0.55 8.42 7.96 1gpsA2 LYS 11 HA 0.05 0.14 0.60 -0.75 4.32 4.35 1gpsA2 LYS 11 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1gpsA2 LYS 11 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1gpsA2 LYS 11 HG2 0.02 0.17 -0.10 -0.04 1.46 1.51 1gpsA2 LYS 11 HG3 0.02 -0.12 -0.38 -0.04 1.46 0.94 1gpsA2 LYS 11 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1gpsA2 LYS 11 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.50 1gpsA2 LYS 11 HE2 0.02 0.09 -0.15 -0.04 2.99 2.91 1gpsA2 LYS 11 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.90 1gpsA2 GLY 12 H 0.10 0.35 0.33 -0.55 8.43 8.66 1gpsA2 GLY 12 HA2 0.04 -0.04 0.46 -0.51 4.01 3.96 1gpsA2 GLY 12 HA3 0.05 0.09 0.35 -0.51 4.01 3.99 1gpsA2 PRO 13 HA 0.12 -0.07 0.20 -0.51 4.44 4.18 1gpsA2 PRO 13 HB2 0.12 -0.05 0.03 -0.04 2.28 2.33 1gpsA2 PRO 13 HB3 0.09 0.02 0.05 -0.04 2.02 2.15 1gpsA2 PRO 13 HG2 0.04 0.02 0.11 -0.04 2.03 2.15 1gpsA2 PRO 13 HG3 0.04 0.01 0.11 -0.04 2.03 2.14 1gpsA2 PRO 13 HD2 0.05 0.41 0.32 -0.04 3.68 4.41 1gpsA2 PRO 13 HD3 0.04 0.06 0.31 -0.04 3.65 4.02 1gpsA2 CYS 14 H 0.13 0.26 -0.21 -0.55 8.50 8.13 1gpsA2 CYS 14 HA 0.15 0.14 0.29 -0.75 4.58 4.41 1gpsA2 CYS 14 HB2 -0.22 -0.07 -0.14 -0.04 2.97 2.49 1gpsA2 CYS 14 HB3 -0.40 0.08 -0.15 -0.04 2.97 2.46 1gpsA2 MET 15 H 0.20 0.44 0.16 -0.55 8.47 8.73 1gpsA2 MET 15 HA 0.02 0.11 0.54 -0.75 4.52 4.44 1gpsA2 MET 15 HB2 0.11 0.05 0.12 -0.04 2.15 2.39 1gpsA2 MET 15 HB3 0.03 -0.02 0.11 -0.04 2.03 2.11 1gpsA2 MET 15 HG2 0.06 0.01 0.03 -0.04 2.63 2.69 1gpsA2 MET 15 HG3 0.04 -0.01 0.05 -0.04 2.56 2.60 1gpsA2 MET 15 HE3 0.25 -0.01 -0.05 -0.04 2.10 2.24 1gpsA2 SER 16 H 0.02 0.13 -0.74 -0.55 8.46 7.33 1gpsA2 SER 16 HA -0.03 0.09 0.55 -0.75 4.49 4.35 1gpsA2 SER 16 HB2 0.02 0.20 -0.07 -0.04 3.95 4.07 1gpsA2 SER 16 HB3 0.07 0.01 -0.01 -0.04 3.93 3.96 1gpsA2 ASN 17 H -0.05 0.24 0.07 -0.55 8.53 8.25 1gpsA2 ASN 17 HD21 -0.03 0.06 0.07 -0.04 7.03 7.09 1gpsA2 ASN 17 HD22 -0.03 0.04 0.06 -0.04 7.74 7.77 1gpsA2 ASN 17 HA -0.13 0.11 0.52 -0.75 4.76 4.50 1gpsA2 ASN 17 HB2 -0.06 0.05 0.11 -0.04 2.88 2.94 1gpsA2 ASN 17 HB3 -0.05 0.10 0.16 -0.04 2.79 2.96 1gpsA2 LYS 18 H -0.04 0.13 -0.03 -0.55 8.42 7.92 1gpsA2 LYS 18 HA -0.03 0.13 0.28 -0.75 4.32 3.95 1gpsA2 LYS 18 HB2 -0.02 0.03 0.12 -0.04 1.87 1.97 1gpsA2 LYS 18 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1gpsA2 LYS 18 HG2 0.00 0.00 -0.08 -0.04 1.46 1.34 1gpsA2 LYS 18 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1gpsA2 LYS 18 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1gpsA2 LYS 18 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1gpsA2 LYS 18 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1gpsA2 LYS 18 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1gpsA2 ASN 19 H -0.01 0.05 -0.31 -0.55 8.53 7.71 1gpsA2 ASN 19 HD21 0.11 0.02 -0.02 -0.04 7.03 7.09 1gpsA2 ASN 19 HD22 0.06 0.04 -0.04 -0.04 7.74 7.75 1gpsA2 ASN 19 HA 0.06 0.05 0.26 -0.75 4.76 4.37 1gpsA2 ASN 19 HB2 0.11 0.06 0.01 -0.04 2.88 3.01 1gpsA2 ASN 19 HB3 0.31 0.06 -0.06 -0.04 2.79 3.07 1gpsA2 CYS 20 H -0.25 0.26 -0.44 -0.55 8.50 7.52 1gpsA2 CYS 20 HA -0.68 0.01 0.31 -0.75 4.58 3.47 1gpsA2 CYS 20 HB2 -0.87 0.02 0.02 -0.04 2.97 2.09 1gpsA2 CYS 20 HB3 -0.33 0.12 0.06 -0.04 2.97 2.78 1gpsA2 ALA 21 H -0.12 0.54 -0.20 -0.55 8.40 8.08 1gpsA2 ALA 21 HA -0.04 -0.05 0.15 -0.75 4.34 3.65 1gpsA2 ALA 21 HB3 -0.02 0.11 0.14 -0.04 1.41 1.59 1gpsA2 GLN 22 H 0.00 0.67 -0.02 -0.55 8.47 8.57 1gpsA2 GLN 22 HA 0.04 0.02 0.27 -0.75 4.36 3.93 1gpsA2 GLN 22 HB2 0.05 -0.00 0.09 -0.04 2.15 2.24 1gpsA2 GLN 22 HB3 0.04 -0.01 -0.02 -0.04 2.02 2.00 1gpsA2 GLN 22 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 1gpsA2 GLN 22 HG3 0.01 0.23 -0.00 -0.04 2.39 2.59 1gpsA2 GLN 22 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1gpsA2 GLN 22 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1gpsA2 VAL 23 H 0.10 0.75 -0.02 -0.55 8.24 8.52 1gpsA2 VAL 23 HA 0.10 0.03 0.44 -0.75 4.13 3.95 1gpsA2 VAL 23 HB 0.26 0.09 0.11 -0.04 2.12 2.54 1gpsA2 VAL 23 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.88 1gpsA2 VAL 23 HG23 0.22 0.02 -0.02 -0.04 0.95 1.12 1gpsA2 CYS 24 H 0.05 0.56 -0.14 -0.55 8.50 8.41 1gpsA2 CYS 24 HA 0.20 -0.08 0.34 -0.75 4.58 4.29 1gpsA2 CYS 24 HB2 0.01 0.14 0.09 -0.04 2.97 3.17 1gpsA2 CYS 24 HB3 0.14 -0.01 0.05 -0.04 2.97 3.11 1gpsA2 GLN 25 H 0.10 0.59 -0.07 -0.55 8.47 8.54 1gpsA2 GLN 25 HA 0.11 0.29 0.41 -0.75 4.36 4.43 1gpsA2 GLN 25 HB2 0.06 0.07 0.15 -0.04 2.15 2.39 1gpsA2 GLN 25 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 1gpsA2 GLN 25 HG2 0.06 0.02 -0.00 -0.04 2.40 2.44 1gpsA2 GLN 25 HG3 0.07 0.05 0.04 -0.04 2.39 2.51 1gpsA2 GLN 25 HE21 0.02 -0.06 -0.13 -0.04 6.97 6.76 1gpsA2 GLN 25 HE22 0.03 0.06 -0.63 -0.04 7.69 7.12 1gpsA2 GLN 26 H 0.09 0.48 -0.10 -0.55 8.47 8.39 1gpsA2 GLN 26 HA 0.05 0.03 0.61 -0.75 4.36 4.30 1gpsA2 GLN 26 HB2 0.06 0.00 0.13 -0.04 2.15 2.30 1gpsA2 GLN 26 HB3 0.08 0.12 0.19 -0.04 2.02 2.37 1gpsA2 GLN 26 HG2 0.04 -0.02 0.09 -0.04 2.40 2.47 1gpsA2 GLN 26 HG3 0.04 -0.07 0.02 -0.04 2.39 2.34 1gpsA2 GLN 26 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.86 1gpsA2 GLN 26 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.65 1gpsA2 GLU 27 H 0.16 0.36 -0.22 -0.55 8.60 8.36 1gpsA2 GLU 27 HA 0.12 0.05 0.43 -0.75 4.29 4.14 1gpsA2 GLU 27 HB2 0.22 0.21 -0.04 -0.04 2.09 2.44 1gpsA2 GLU 27 HB3 0.54 -0.05 -0.06 -0.04 1.99 2.38 1gpsA2 GLU 27 HG2 0.15 0.05 -0.03 -0.04 2.34 2.47 1gpsA2 GLU 27 HG3 0.16 -0.14 -0.18 -0.04 2.34 2.14 1gpsA2 GLY 28 H 0.14 0.32 -0.03 -0.55 8.43 8.30 1gpsA2 GLY 28 HA2 -0.04 0.03 0.20 -0.51 4.01 3.68 1gpsA2 GLY 28 HA3 -0.13 0.11 0.78 -0.51 4.01 4.26 1gpsA2 TRP 29 H 0.25 0.54 0.21 -0.55 7.97 8.43 1gpsA2 TRP 29 HE1 0.02 -0.01 -0.13 -0.04 10.20 10.04 1gpsA2 TRP 29 HA 0.01 0.11 0.74 -0.75 4.62 4.72 1gpsA2 TRP 29 HB2 0.01 -0.10 -0.03 -0.04 3.23 3.07 1gpsA2 TRP 29 HB3 0.00 0.11 -0.10 -0.04 3.23 3.20 1gpsA2 TRP 29 HD1 0.02 0.05 -0.11 -0.04 7.22 7.14 1gpsA2 TRP 29 HE3 0.00 -0.03 -0.59 -0.04 7.59 6.93 1gpsA2 TRP 29 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 1gpsA2 TRP 29 HZ3 0.00 0.19 -0.08 -0.04 7.13 7.20 1gpsA2 TRP 29 HH2 0.01 -0.05 -0.07 -0.04 7.19 7.04 1gpsA2 GLY 30 H 0.16 0.37 0.32 -0.55 8.43 8.73 1gpsA2 GLY 30 HA2 0.06 0.07 0.16 -0.51 4.01 3.79 1gpsA2 GLY 30 HA3 0.06 -0.05 0.40 -0.51 4.01 3.91 1gpsA2 GLY 31 H 0.19 0.22 -0.47 -0.55 8.43 7.82 1gpsA2 GLY 31 HA2 0.06 0.03 0.36 -0.51 4.01 3.94 1gpsA2 GLY 31 HA3 0.05 0.13 0.71 -0.51 4.01 4.40 1gpsA2 GLY 32 H -0.00 0.27 0.24 -0.55 8.43 8.39 1gpsA2 GLY 32 HA2 -0.04 0.09 0.41 -0.51 4.01 3.95 1gpsA2 GLY 32 HA3 -0.09 0.08 0.48 -0.51 4.01 3.98 1gpsA2 ASN 33 H -0.10 0.74 0.29 -0.55 8.53 8.92 1gpsA2 ASN 33 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.80 1gpsA2 ASN 33 HD22 -0.03 -0.00 -0.10 -0.04 7.74 7.57 1gpsA2 ASN 33 HA -0.08 0.06 0.66 -0.75 4.76 4.65 1gpsA2 ASN 33 HB2 -0.04 0.01 0.04 -0.04 2.88 2.85 1gpsA2 ASN 33 HB3 -0.04 0.05 -0.11 -0.04 2.79 2.65 1gpsA2 CYS 34 H -0.07 0.15 0.14 -0.55 8.50 8.17 1gpsA2 CYS 34 HA -0.08 0.27 0.86 -0.75 4.58 4.87 1gpsA2 CYS 34 HB2 -0.09 -0.11 0.01 -0.04 2.97 2.74 1gpsA2 CYS 34 HB3 -0.02 -0.04 0.13 -0.04 2.97 2.99 1gpsA2 ASP 35 H -0.04 0.57 0.19 -0.55 8.40 8.57 1gpsA2 ASP 35 HA -0.02 0.04 0.72 -0.75 4.63 4.62 1gpsA2 ASP 35 HB2 -0.04 -0.03 -0.04 -0.04 2.71 2.56 1gpsA2 ASP 35 HB3 -0.04 0.04 0.17 -0.04 2.70 2.83 1gpsA2 GLY 36 H 0.00 0.18 0.14 -0.55 8.43 8.20 1gpsA2 GLY 36 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1gpsA2 GLY 36 HA3 -0.01 0.08 0.29 -0.51 4.01 3.86 1gpsA2 PRO 37 HA -0.13 0.11 0.74 -0.51 4.44 4.65 1gpsA2 PRO 37 HB2 -0.17 -0.07 -0.12 -0.04 2.28 1.88 1gpsA2 PRO 37 HB3 -0.20 0.05 0.08 -0.04 2.02 1.92 1gpsA2 PRO 37 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 1gpsA2 PRO 37 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 1gpsA2 PRO 37 HD2 -0.04 0.27 0.37 -0.04 3.68 4.24 1gpsA2 PRO 37 HD3 -0.04 0.08 0.11 -0.04 3.65 3.76 1gpsA2 PHE 38 H -0.59 0.17 0.04 -0.55 8.34 7.41 1gpsA2 PHE 38 HA -0.02 0.14 0.12 -0.75 4.62 4.10 1gpsA2 PHE 38 HB2 -0.00 0.07 0.04 -0.04 3.15 3.21 1gpsA2 PHE 38 HB3 -0.01 0.03 -0.03 -0.04 3.06 3.01 1gpsA2 PHE 38 HD2 0.00 0.02 0.01 -0.04 7.28 7.26 1gpsA2 PHE 38 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1gpsA2 PHE 38 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1gpsA2 ARG 39 H -0.04 0.54 -0.46 -0.55 8.46 7.95 1gpsA2 ARG 39 HA 0.04 0.09 0.78 -0.75 4.34 4.50 1gpsA2 ARG 39 HB2 -0.10 -0.03 -0.18 -0.04 1.90 1.55 1gpsA2 ARG 39 HB3 -0.03 0.04 -0.27 -0.04 1.80 1.49 1gpsA2 ARG 39 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.54 1gpsA2 ARG 39 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 1gpsA2 ARG 39 HD2 -0.04 0.03 -0.12 -0.04 3.22 3.06 1gpsA2 ARG 39 HD3 -0.06 0.04 -0.52 -0.04 3.22 2.64 1gpsA2 ARG 40 H -0.02 0.32 0.16 -0.55 8.46 8.37 1gpsA2 ARG 40 HA -0.01 0.19 0.99 -0.75 4.34 4.76 1gpsA2 ARG 40 HB2 -0.05 -0.02 -0.06 -0.04 1.90 1.73 1gpsA2 ARG 40 HB3 -0.03 0.03 0.07 -0.04 1.80 1.83 1gpsA2 ARG 40 HG2 -0.03 0.14 0.31 -0.04 1.67 2.05 1gpsA2 ARG 40 HG3 -0.04 -0.01 0.10 -0.04 1.67 1.69 1gpsA2 ARG 40 HD2 -0.04 -0.10 -0.13 -0.04 3.22 2.92 1gpsA2 ARG 40 HD3 -0.04 0.04 0.07 -0.04 3.22 3.25 1gpsA2 CYS 41 H -0.04 0.30 0.17 -0.55 8.50 8.38 1gpsA2 CYS 41 HA -0.18 0.20 0.81 -0.75 4.58 4.66 1gpsA2 CYS 41 HB2 -0.29 0.04 0.06 -0.04 2.97 2.74 1gpsA2 CYS 41 HB3 -0.07 0.11 0.34 -0.04 2.97 3.31 1gpsA2 LYS 42 H -0.12 0.44 0.26 -0.55 8.42 8.45 1gpsA2 LYS 42 HA -0.17 0.16 0.75 -0.75 4.32 4.30 1gpsA2 LYS 42 HB2 -0.07 -0.03 0.10 -0.04 1.87 1.82 1gpsA2 LYS 42 HB3 -0.07 0.02 -0.11 -0.04 1.79 1.59 1gpsA2 LYS 42 HG2 -0.08 0.00 -0.24 -0.04 1.46 1.10 1gpsA2 LYS 42 HG3 -0.07 -0.05 -0.21 -0.04 1.46 1.09 1gpsA2 LYS 42 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.56 1gpsA2 LYS 42 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.53 1gpsA2 LYS 42 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1gpsA2 LYS 42 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.84 1gpsA2 CYS 43 H -0.37 0.83 0.30 -0.55 8.50 8.72 1gpsA2 CYS 43 HA -0.14 0.03 1.05 -0.75 4.58 4.77 1gpsA2 CYS 43 HB2 -1.06 0.01 0.10 -0.04 2.97 1.98 1gpsA2 CYS 43 HB3 -0.46 0.08 0.09 -0.04 2.97 2.64 1gpsA2 ILE 44 H 0.10 0.44 0.05 -0.55 8.25 8.29 1gpsA2 ILE 44 HA 0.22 0.35 1.01 -0.75 4.18 5.01 1gpsA2 ILE 44 HB 0.10 0.02 -0.29 -0.04 1.89 1.68 1gpsA2 ILE 44 HG12 0.04 -0.05 -0.27 -0.04 1.49 1.17 1gpsA2 ILE 44 HG13 0.10 -0.01 -0.33 -0.04 1.21 0.93 1gpsA2 ILE 44 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.76 1gpsA2 ILE 44 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 1gpsA2 ARG 45 H 0.23 0.43 0.23 -0.55 8.46 8.79 1gpsA2 ARG 45 HA 0.05 0.02 0.78 -0.75 4.34 4.44 1gpsA2 ARG 45 HB2 -0.06 -0.00 -0.27 -0.04 1.90 1.52 1gpsA2 ARG 45 HB3 -0.09 -0.06 0.01 -0.04 1.80 1.61 1gpsA2 ARG 45 HG2 -0.17 0.07 -0.08 -0.04 1.67 1.45 1gpsA2 ARG 45 HG3 -0.23 -0.02 0.16 -0.04 1.67 1.54 1gpsA2 ARG 45 HD2 -1.30 -0.02 -0.04 -0.04 3.22 1.82 1gpsA2 ARG 45 HD3 -0.53 -0.08 -0.07 -0.04 3.22 2.50 1gpsA2 GLN 46 H -0.01 0.18 0.11 -0.55 8.47 8.20 1gpsA2 GLN 46 HA 0.01 0.18 0.90 -0.75 4.36 4.70 1gpsA2 GLN 46 HB2 -0.01 -0.03 0.24 -0.04 2.15 2.30 1gpsA2 GLN 46 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 1gpsA2 GLN 46 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.28 1gpsA2 GLN 46 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1gpsA2 GLN 46 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.85 1gpsA2 GLN 46 HE22 0.04 -0.09 -0.25 -0.04 7.69 7.35 1gpsA2 CYS 47 H 0.00 0.60 0.18 -0.55 8.50 8.73 1gpsA2 CYS 47 HA -0.05 0.16 0.58 -0.75 4.58 4.52 1gpsA2 CYS 47 HB2 0.00 0.00 -0.29 -0.04 2.97 2.64 1gpsA2 CYS 47 HB3 -0.02 -0.00 -0.08 -0.04 2.97 2.83