============================================================================= 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 -5.347 -1.163 -5.510 -99.200 -91.000 TRP 29 1.040 3.687 6.073 0.387 -99.200 -91.000 TRP6 29 1.020 3.927 5.933 2.720 -99.200 -91.000 PHE 38 1.000 -6.490 -10.890 1.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpsA6 LYS 1 HA 0.01 -0.09 0.22 -0.75 4.32 3.70 1gpsA6 LYS 1 HB2 -0.00 -0.10 0.04 -0.04 1.87 1.77 1gpsA6 LYS 1 HB3 0.01 0.03 -0.11 -0.04 1.79 1.69 1gpsA6 LYS 1 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 1gpsA6 LYS 1 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1gpsA6 LYS 1 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1gpsA6 LYS 1 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1gpsA6 LYS 1 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1gpsA6 LYS 1 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1gpsA6 ILE 2 H 0.02 0.11 0.05 -0.55 8.25 7.88 1gpsA6 ILE 2 HA 0.04 0.33 0.94 -0.75 4.18 4.74 1gpsA6 ILE 2 HB 0.03 -0.05 0.17 -0.04 1.89 2.00 1gpsA6 ILE 2 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1gpsA6 ILE 2 HG13 0.02 -0.03 0.00 -0.04 1.21 1.17 1gpsA6 ILE 2 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1gpsA6 ILE 2 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 1gpsA6 CYS 3 H 0.07 0.61 0.27 -0.55 8.50 8.90 1gpsA6 CYS 3 HA 0.14 0.05 0.71 -0.75 4.58 4.72 1gpsA6 CYS 3 HB2 0.03 -0.00 0.07 -0.04 2.97 3.02 1gpsA6 CYS 3 HB3 0.30 0.03 -0.05 -0.04 2.97 3.21 1gpsA6 ARG 4 H 0.16 0.23 0.08 -0.55 8.46 8.38 1gpsA6 ARG 4 HA 0.10 0.39 0.74 -0.75 4.34 4.82 1gpsA6 ARG 4 HB2 0.04 -0.01 0.09 -0.04 1.90 1.99 1gpsA6 ARG 4 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.68 1gpsA6 ARG 4 HG2 0.09 0.02 -0.59 -0.04 1.67 1.14 1gpsA6 ARG 4 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.52 1gpsA6 ARG 4 HD2 0.01 0.08 -0.13 -0.04 3.22 3.14 1gpsA6 ARG 4 HD3 0.06 -0.03 -0.13 -0.04 3.22 3.08 1gpsA6 ARG 5 H -0.40 0.63 0.14 -0.55 8.46 8.28 1gpsA6 ARG 5 HA -0.17 -0.02 0.30 -0.75 4.34 3.69 1gpsA6 ARG 5 HB2 -0.02 0.05 -0.12 -0.04 1.90 1.77 1gpsA6 ARG 5 HB3 -0.78 0.03 -0.02 -0.04 1.80 1.00 1gpsA6 ARG 5 HG2 -0.18 0.18 0.04 -0.04 1.67 1.67 1gpsA6 ARG 5 HG3 -0.08 -0.08 0.16 -0.04 1.67 1.64 1gpsA6 ARG 5 HD2 0.16 0.01 -0.03 -0.04 3.22 3.33 1gpsA6 ARG 5 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 1gpsA6 ARG 6 H -0.17 0.13 0.09 -0.55 8.46 7.95 1gpsA6 ARG 6 HA -0.18 0.15 0.70 -0.75 4.34 4.25 1gpsA6 ARG 6 HB2 -0.10 0.01 0.15 -0.04 1.90 1.92 1gpsA6 ARG 6 HB3 -0.11 0.03 0.12 -0.04 1.80 1.80 1gpsA6 ARG 6 HG2 -0.06 0.03 0.02 -0.04 1.67 1.61 1gpsA6 ARG 6 HG3 -0.08 -0.11 -0.08 -0.04 1.67 1.36 1gpsA6 ARG 6 HD2 -0.11 0.08 0.04 -0.04 3.22 3.19 1gpsA6 ARG 6 HD3 -0.08 0.00 0.01 -0.04 3.22 3.11 1gpsA6 SER 7 H -0.18 0.71 0.36 -0.55 8.46 8.80 1gpsA6 SER 7 HA -0.34 0.12 0.18 -0.75 4.49 3.69 1gpsA6 SER 7 HB2 -0.01 -0.06 -0.03 -0.04 3.95 3.81 1gpsA6 SER 7 HB3 -0.11 0.03 0.00 -0.04 3.93 3.82 1gpsA6 ALA 8 H -0.06 0.08 -0.41 -0.55 8.40 7.46 1gpsA6 ALA 8 HA -0.01 0.00 0.20 -0.75 4.34 3.78 1gpsA6 ALA 8 HB3 -0.01 0.06 -0.06 -0.04 1.41 1.36 1gpsA6 GLY 9 H 0.02 0.68 -0.03 -0.55 8.43 8.56 1gpsA6 GLY 9 HA2 0.02 0.06 0.33 -0.51 4.01 3.92 1gpsA6 GLY 9 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 1gpsA6 PHE 10 H 0.14 0.04 -0.49 -0.55 8.34 7.49 1gpsA6 PHE 10 HA -0.01 0.15 0.34 -0.75 4.62 4.34 1gpsA6 PHE 10 HB2 -0.02 -0.02 -0.04 -0.04 3.15 3.03 1gpsA6 PHE 10 HB3 -0.03 -0.08 0.05 -0.04 3.06 2.96 1gpsA6 PHE 10 HD2 -0.00 0.07 -0.38 -0.04 7.28 6.93 1gpsA6 PHE 10 HE2 0.01 -0.00 -0.36 -0.04 7.38 6.98 1gpsA6 PHE 10 HZ 0.01 -0.08 -0.03 -0.04 7.32 7.18 1gpsA6 LYS 11 H 0.15 0.37 -0.01 -0.55 8.42 8.38 1gpsA6 LYS 11 HA 0.07 -0.01 0.63 -0.75 4.32 4.26 1gpsA6 LYS 11 HB2 0.05 -0.03 0.11 -0.04 1.87 1.97 1gpsA6 LYS 11 HB3 0.04 0.06 0.06 -0.04 1.79 1.92 1gpsA6 LYS 11 HG2 0.07 0.03 0.18 -0.04 1.46 1.70 1gpsA6 LYS 11 HG3 0.05 -0.05 0.10 -0.04 1.46 1.52 1gpsA6 LYS 11 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1gpsA6 LYS 11 HD3 0.03 0.09 0.04 -0.04 1.68 1.79 1gpsA6 LYS 11 HE2 0.01 0.02 0.08 -0.04 2.99 3.06 1gpsA6 LYS 11 HE3 0.01 0.04 0.11 -0.04 2.99 3.11 1gpsA6 GLY 12 H 0.02 0.25 0.19 -0.55 8.43 8.35 1gpsA6 GLY 12 HA2 -0.02 0.19 0.29 -0.51 4.01 3.96 1gpsA6 GLY 12 HA3 0.03 0.05 0.05 -0.51 4.01 3.63 1gpsA6 PRO 13 HA -0.04 0.04 0.19 -0.51 4.44 4.12 1gpsA6 PRO 13 HB2 0.05 -0.02 -0.17 -0.04 2.28 2.10 1gpsA6 PRO 13 HB3 0.03 -0.00 -0.02 -0.04 2.02 1.98 1gpsA6 PRO 13 HG2 0.12 0.03 0.09 -0.04 2.03 2.24 1gpsA6 PRO 13 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 1gpsA6 PRO 13 HD2 0.09 0.36 0.22 -0.04 3.68 4.31 1gpsA6 PRO 13 HD3 0.03 0.05 0.16 -0.04 3.65 3.85 1gpsA6 CYS 14 H -0.12 0.77 0.28 -0.55 8.50 8.89 1gpsA6 CYS 14 HA -0.08 0.05 0.77 -0.75 4.58 4.56 1gpsA6 CYS 14 HB2 -0.17 -0.11 -0.02 -0.04 2.97 2.63 1gpsA6 CYS 14 HB3 -0.97 0.04 -0.14 -0.04 2.97 1.86 1gpsA6 MET 15 H 0.06 0.11 0.13 -0.55 8.47 8.22 1gpsA6 MET 15 HA -0.12 0.25 0.86 -0.75 4.52 4.76 1gpsA6 MET 15 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 1gpsA6 MET 15 HB3 -0.06 0.00 0.07 -0.04 2.03 2.00 1gpsA6 MET 15 HG2 -0.04 0.00 0.00 -0.04 2.63 2.55 1gpsA6 MET 15 HG3 -0.13 0.04 0.04 -0.04 2.56 2.47 1gpsA6 MET 15 HE3 -0.04 0.02 -0.16 -0.04 2.10 1.88 1gpsA6 SER 16 H 0.05 0.09 0.19 -0.55 8.46 8.24 1gpsA6 SER 16 HA 0.05 0.24 0.81 -0.75 4.49 4.83 1gpsA6 SER 16 HB2 0.02 0.13 -0.01 -0.04 3.95 4.04 1gpsA6 SER 16 HB3 0.05 -0.06 0.13 -0.04 3.93 4.01 1gpsA6 ASN 17 H 0.06 0.30 0.19 -0.55 8.53 8.54 1gpsA6 ASN 17 HD21 0.03 0.04 0.08 -0.04 7.03 7.13 1gpsA6 ASN 17 HD22 0.03 0.07 0.08 -0.04 7.74 7.87 1gpsA6 ASN 17 HA 0.03 -0.04 0.57 -0.75 4.76 4.58 1gpsA6 ASN 17 HB2 0.04 -0.02 0.23 -0.04 2.88 3.09 1gpsA6 ASN 17 HB3 0.03 0.15 0.18 -0.04 2.79 3.10 1gpsA6 LYS 18 H 0.05 0.08 -0.21 -0.55 8.42 7.79 1gpsA6 LYS 18 HA 0.05 0.09 0.19 -0.75 4.32 3.90 1gpsA6 LYS 18 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 1gpsA6 LYS 18 HB3 0.05 0.07 0.02 -0.04 1.79 1.89 1gpsA6 LYS 18 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 1gpsA6 LYS 18 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1gpsA6 LYS 18 HD2 0.04 0.02 -0.03 -0.04 1.69 1.67 1gpsA6 LYS 18 HD3 0.04 -0.04 0.05 -0.04 1.68 1.68 1gpsA6 LYS 18 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 1gpsA6 LYS 18 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1gpsA6 ASN 19 H 0.09 0.15 -0.29 -0.55 8.53 7.93 1gpsA6 ASN 19 HD21 0.08 0.05 0.02 -0.04 7.03 7.14 1gpsA6 ASN 19 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 1gpsA6 ASN 19 HA 0.13 0.05 0.23 -0.75 4.76 4.42 1gpsA6 ASN 19 HB2 0.19 0.09 0.22 -0.04 2.88 3.34 1gpsA6 ASN 19 HB3 0.42 0.08 0.06 -0.04 2.79 3.31 1gpsA6 CYS 20 H 0.11 0.29 -0.12 -0.55 8.50 8.23 1gpsA6 CYS 20 HA 0.25 0.04 0.31 -0.75 4.58 4.43 1gpsA6 CYS 20 HB2 -0.10 -0.02 -0.10 -0.04 2.97 2.70 1gpsA6 CYS 20 HB3 0.01 0.13 -0.13 -0.04 2.97 2.94 1gpsA6 ALA 21 H 0.08 0.68 -0.08 -0.55 8.40 8.53 1gpsA6 ALA 21 HA 0.09 -0.05 0.11 -0.75 4.34 3.73 1gpsA6 ALA 21 HB3 0.06 0.06 0.10 -0.04 1.41 1.60 1gpsA6 GLN 22 H 0.09 0.73 -0.12 -0.55 8.47 8.63 1gpsA6 GLN 22 HA 0.05 -0.01 0.37 -0.75 4.36 4.01 1gpsA6 GLN 22 HB2 0.08 0.20 0.17 -0.04 2.15 2.56 1gpsA6 GLN 22 HB3 0.03 -0.01 0.09 -0.04 2.02 2.10 1gpsA6 GLN 22 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 1gpsA6 GLN 22 HG3 0.03 -0.04 0.00 -0.04 2.39 2.35 1gpsA6 GLN 22 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1gpsA6 GLN 22 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.63 1gpsA6 VAL 23 H 0.09 0.38 -0.09 -0.55 8.24 8.07 1gpsA6 VAL 23 HA 0.02 0.01 0.34 -0.75 4.13 3.75 1gpsA6 VAL 23 HB 0.17 0.16 0.16 -0.04 2.12 2.57 1gpsA6 VAL 23 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.89 1gpsA6 VAL 23 HG23 -0.15 0.02 0.01 -0.04 0.95 0.79 1gpsA6 CYS 24 H 0.11 0.36 -0.26 -0.55 8.50 8.16 1gpsA6 CYS 24 HA 0.18 -0.00 0.09 -0.75 4.58 4.09 1gpsA6 CYS 24 HB2 0.12 -0.00 -0.06 -0.04 2.97 2.99 1gpsA6 CYS 24 HB3 0.26 0.04 -0.04 -0.04 2.97 3.18 1gpsA6 GLN 25 H 0.11 0.73 0.06 -0.55 8.47 8.82 1gpsA6 GLN 25 HA 0.09 0.17 0.59 -0.75 4.36 4.46 1gpsA6 GLN 25 HB2 0.06 0.10 0.19 -0.04 2.15 2.47 1gpsA6 GLN 25 HB3 0.05 -0.06 0.08 -0.04 2.02 2.04 1gpsA6 GLN 25 HG2 0.06 -0.01 0.08 -0.04 2.40 2.49 1gpsA6 GLN 25 HG3 0.08 0.08 0.12 -0.04 2.39 2.64 1gpsA6 GLN 25 HE21 0.04 -0.07 -0.11 -0.04 6.97 6.79 1gpsA6 GLN 25 HE22 0.06 0.09 -0.58 -0.04 7.69 7.22 1gpsA6 GLN 26 H 0.07 0.42 -0.05 -0.55 8.47 8.36 1gpsA6 GLN 26 HA 0.04 -0.00 0.51 -0.75 4.36 4.15 1gpsA6 GLN 26 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 1gpsA6 GLN 26 HB3 0.05 0.26 0.22 -0.04 2.02 2.50 1gpsA6 GLN 26 HG2 0.03 0.01 -0.12 -0.04 2.40 2.28 1gpsA6 GLN 26 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 1gpsA6 GLN 26 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1gpsA6 GLN 26 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1gpsA6 GLU 27 H 0.11 0.56 -0.03 -0.55 8.60 8.69 1gpsA6 GLU 27 HA 0.11 0.08 0.66 -0.75 4.29 4.38 1gpsA6 GLU 27 HB2 0.18 0.00 -0.03 -0.04 2.09 2.20 1gpsA6 GLU 27 HB3 0.29 -0.03 0.09 -0.04 1.99 2.30 1gpsA6 GLU 27 HG2 0.10 -0.01 0.04 -0.04 2.34 2.42 1gpsA6 GLU 27 HG3 0.08 0.02 -0.04 -0.04 2.34 2.35 1gpsA6 GLY 28 H 0.10 0.30 -0.39 -0.55 8.43 7.90 1gpsA6 GLY 28 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 1gpsA6 GLY 28 HA3 -0.05 0.00 0.33 -0.51 4.01 3.78 1gpsA6 TRP 29 H 0.24 0.75 0.06 -0.55 7.97 8.47 1gpsA6 TRP 29 HE1 0.01 0.03 -0.11 -0.04 10.20 10.09 1gpsA6 TRP 29 HA 0.01 0.10 0.79 -0.75 4.62 4.77 1gpsA6 TRP 29 HB2 0.02 -0.09 -0.03 -0.04 3.23 3.10 1gpsA6 TRP 29 HB3 0.01 0.12 -0.14 -0.04 3.23 3.18 1gpsA6 TRP 29 HD1 0.02 0.08 -0.32 -0.04 7.22 6.96 1gpsA6 TRP 29 HE3 0.01 -0.04 -0.96 -0.04 7.59 6.55 1gpsA6 TRP 29 HZ2 0.01 -0.01 -0.12 -0.04 7.44 7.28 1gpsA6 TRP 29 HZ3 0.00 0.04 -0.62 -0.04 7.13 6.51 1gpsA6 TRP 29 HH2 0.00 -0.05 -0.25 -0.04 7.19 6.85 1gpsA6 GLY 30 H 0.07 0.38 0.28 -0.55 8.43 8.63 1gpsA6 GLY 30 HA2 0.04 0.05 0.22 -0.51 4.01 3.81 1gpsA6 GLY 30 HA3 0.03 -0.07 0.35 -0.51 4.01 3.82 1gpsA6 GLY 31 H 0.17 0.55 -0.44 -0.55 8.43 8.16 1gpsA6 GLY 31 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 1gpsA6 GLY 31 HA3 0.08 0.10 0.68 -0.51 4.01 4.36 1gpsA6 GLY 32 H 0.06 0.26 0.22 -0.55 8.43 8.44 1gpsA6 GLY 32 HA2 0.04 0.06 0.49 -0.51 4.01 4.10 1gpsA6 GLY 32 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 1gpsA6 ASN 33 H -0.02 0.81 0.34 -0.55 8.53 9.11 1gpsA6 ASN 33 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.87 1gpsA6 ASN 33 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.65 1gpsA6 ASN 33 HA 0.01 0.14 1.05 -0.75 4.76 5.20 1gpsA6 ASN 33 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.87 1gpsA6 ASN 33 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 1gpsA6 CYS 34 H -0.00 0.09 0.13 -0.55 8.50 8.17 1gpsA6 CYS 34 HA -0.09 0.23 0.75 -0.75 4.58 4.71 1gpsA6 CYS 34 HB2 0.03 -0.10 -0.30 -0.04 2.97 2.56 1gpsA6 CYS 34 HB3 0.13 -0.02 -0.02 -0.04 2.97 3.02 1gpsA6 ASP 35 H -0.13 0.67 0.34 -0.55 8.40 8.74 1gpsA6 ASP 35 HA -0.20 0.10 0.81 -0.75 4.63 4.58 1gpsA6 ASP 35 HB2 -0.12 0.04 0.06 -0.04 2.71 2.64 1gpsA6 ASP 35 HB3 -0.13 -0.01 -0.04 -0.04 2.70 2.49 1gpsA6 GLY 36 H -0.29 0.17 0.13 -0.55 8.43 7.89 1gpsA6 GLY 36 HA2 -0.21 0.05 0.34 -0.51 4.01 3.68 1gpsA6 GLY 36 HA3 -0.17 0.07 0.11 -0.51 4.01 3.52 1gpsA6 PRO 37 HA -0.03 0.13 0.43 -0.51 4.44 4.46 1gpsA6 PRO 37 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1gpsA6 PRO 37 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1gpsA6 PRO 37 HG2 -0.05 0.01 -0.13 -0.04 2.03 1.83 1gpsA6 PRO 37 HG3 -0.04 0.05 0.00 -0.04 2.03 2.00 1gpsA6 PRO 37 HD2 -0.11 0.14 -0.03 -0.04 3.68 3.64 1gpsA6 PRO 37 HD3 -0.09 0.09 0.10 -0.04 3.65 3.72 1gpsA6 PHE 38 H -0.30 0.40 -0.75 -0.55 8.34 7.14 1gpsA6 PHE 38 HA -0.07 0.04 0.18 -0.75 4.62 4.01 1gpsA6 PHE 38 HB2 -0.04 0.06 -0.18 -0.04 3.15 2.96 1gpsA6 PHE 38 HB3 -0.05 0.21 0.14 -0.04 3.06 3.32 1gpsA6 PHE 38 HD2 -0.04 -0.03 -0.12 -0.04 7.28 7.05 1gpsA6 PHE 38 HE2 -0.02 -0.05 -0.01 -0.04 7.38 7.26 1gpsA6 PHE 38 HZ -0.02 -0.05 0.01 -0.04 7.32 7.22 1gpsA6 ARG 39 H 0.06 0.62 -0.36 -0.55 8.46 8.23 1gpsA6 ARG 39 HA -0.03 0.01 0.17 -0.75 4.34 3.74 1gpsA6 ARG 39 HB2 0.00 0.06 0.05 -0.04 1.90 1.97 1gpsA6 ARG 39 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 1gpsA6 ARG 39 HG2 0.01 -0.01 0.03 -0.04 1.67 1.67 1gpsA6 ARG 39 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 1gpsA6 ARG 39 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 1gpsA6 ARG 39 HD3 0.06 -0.06 -0.10 -0.04 3.22 3.08 1gpsA6 ARG 40 H -0.09 0.27 -0.95 -0.55 8.46 7.14 1gpsA6 ARG 40 HA -0.11 0.12 0.84 -0.75 4.34 4.45 1gpsA6 ARG 40 HB2 -0.10 0.02 -0.19 -0.04 1.90 1.58 1gpsA6 ARG 40 HB3 -0.12 -0.11 -0.12 -0.04 1.80 1.42 1gpsA6 ARG 40 HG2 -0.09 -0.04 -0.13 -0.04 1.67 1.37 1gpsA6 ARG 40 HG3 -0.08 0.02 -0.00 -0.04 1.67 1.56 1gpsA6 ARG 40 HD2 -0.07 -0.06 -0.30 -0.04 3.22 2.76 1gpsA6 ARG 40 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1gpsA6 CYS 41 H -0.16 0.22 0.13 -0.55 8.50 8.14 1gpsA6 CYS 41 HA -0.18 0.17 0.92 -0.75 4.58 4.73 1gpsA6 CYS 41 HB2 -0.55 0.07 -0.09 -0.04 2.97 2.36 1gpsA6 CYS 41 HB3 -0.21 0.08 0.17 -0.04 2.97 2.96 1gpsA6 LYS 42 H -0.12 0.65 0.31 -0.55 8.42 8.71 1gpsA6 LYS 42 HA -0.19 0.12 1.00 -0.75 4.32 4.49 1gpsA6 LYS 42 HB2 -0.10 0.02 0.07 -0.04 1.87 1.82 1gpsA6 LYS 42 HB3 -0.10 0.04 -0.14 -0.04 1.79 1.55 1gpsA6 LYS 42 HG2 -0.13 -0.03 -0.18 -0.04 1.46 1.08 1gpsA6 LYS 42 HG3 -0.12 -0.07 -0.32 -0.04 1.46 0.91 1gpsA6 LYS 42 HD2 -0.09 -0.03 -0.12 -0.04 1.69 1.41 1gpsA6 LYS 42 HD3 -0.08 0.02 -0.11 -0.04 1.68 1.48 1gpsA6 LYS 42 HE2 -0.06 0.02 -0.08 -0.04 2.99 2.82 1gpsA6 LYS 42 HE3 -0.07 0.00 -0.12 -0.04 2.99 2.76 1gpsA6 CYS 43 H -0.35 0.75 0.30 -0.55 8.50 8.65 1gpsA6 CYS 43 HA -0.02 0.01 0.98 -0.75 4.58 4.80 1gpsA6 CYS 43 HB2 -0.70 0.10 0.04 -0.04 2.97 2.37 1gpsA6 CYS 43 HB3 0.02 0.17 0.04 -0.04 2.97 3.16 1gpsA6 ILE 44 H 0.27 0.67 0.11 -0.55 8.25 8.74 1gpsA6 ILE 44 HA 0.27 0.30 0.75 -0.75 4.18 4.75 1gpsA6 ILE 44 HB 0.12 0.05 -0.10 -0.04 1.89 1.92 1gpsA6 ILE 44 HG12 0.10 -0.16 -0.46 -0.04 1.49 0.93 1gpsA6 ILE 44 HG13 0.14 0.06 -0.56 -0.04 1.21 0.81 1gpsA6 ILE 44 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.79 1gpsA6 ILE 44 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 1gpsA6 ARG 45 H 0.26 0.70 0.33 -0.55 8.46 9.19 1gpsA6 ARG 45 HA -0.01 0.00 0.56 -0.75 4.34 4.14 1gpsA6 ARG 45 HB2 -0.50 0.00 -0.17 -0.04 1.90 1.20 1gpsA6 ARG 45 HB3 -0.23 -0.06 -0.15 -0.04 1.80 1.32 1gpsA6 ARG 45 HG2 -0.30 0.09 0.03 -0.04 1.67 1.45 1gpsA6 ARG 45 HG3 -0.46 -0.11 0.23 -0.04 1.67 1.28 1gpsA6 ARG 45 HD2 -1.93 -0.04 -0.06 -0.04 3.22 1.14 1gpsA6 ARG 45 HD3 -0.61 -0.07 -0.06 -0.04 3.22 2.44 1gpsA6 GLN 46 H -0.05 0.17 0.09 -0.55 8.47 8.14 1gpsA6 GLN 46 HA -0.01 0.30 1.01 -0.75 4.36 4.91 1gpsA6 GLN 46 HB2 -0.00 -0.07 0.09 -0.04 2.15 2.12 1gpsA6 GLN 46 HB3 -0.02 -0.02 0.21 -0.04 2.02 2.15 1gpsA6 GLN 46 HG2 -0.02 0.13 -0.03 -0.04 2.40 2.44 1gpsA6 GLN 46 HG3 -0.00 0.11 0.05 -0.04 2.39 2.50 1gpsA6 GLN 46 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.87 1gpsA6 GLN 46 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 1gpsA6 CYS 47 H -0.02 0.71 0.13 -0.55 8.50 8.77 1gpsA6 CYS 47 HA -0.08 0.12 0.50 -0.75 4.58 4.36 1gpsA6 CYS 47 HB2 -0.02 0.11 -0.00 -0.04 2.97 3.02 1gpsA6 CYS 47 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.91