============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 6 0.900 -5.329 -9.358 -3.654 -99.200 -91.000 TYR 20 0.840 -3.949 -5.119 -1.977 -99.200 -91.000 TYR 22 0.840 -1.045 -8.288 4.700 -99.200 -91.000 TRP 29 1.040 -8.805 1.848 6.751 -99.200 -91.000 TRP6 29 1.020 -9.256 -0.405 7.431 -99.200 -91.000 PHE 35 1.000 -7.615 12.885 -1.266 -99.200 -91.000 PHE 84 1.000 -2.987 -0.487 -6.855 -99.200 -91.000 PHE 88 1.000 -2.839 -0.237 -0.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nprA7 THR 1 HA 0.01 -0.07 0.15 -0.75 4.39 3.72 2nprA7 THR 1 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 2nprA7 THR 1 HG23 0.00 0.08 -0.12 -0.04 1.22 1.14 2nprA7 MET 2 H 0.01 0.02 0.08 -0.55 8.47 8.03 2nprA7 MET 2 HA 0.01 0.01 0.34 -0.75 4.52 4.12 2nprA7 MET 2 HB2 0.02 0.01 0.14 -0.04 2.15 2.29 2nprA7 MET 2 HB3 0.02 0.00 0.01 -0.04 2.03 2.02 2nprA7 MET 2 HG2 0.04 0.04 -0.02 -0.04 2.63 2.65 2nprA7 MET 2 HG3 0.01 -0.21 0.12 -0.04 2.56 2.43 2nprA7 MET 2 HE3 0.09 0.01 0.01 -0.04 2.10 2.17 2nprA7 SER 3 H -0.02 0.09 0.10 -0.55 8.46 8.08 2nprA7 SER 3 HA -0.03 0.18 0.72 -0.75 4.49 4.60 2nprA7 SER 3 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.89 2nprA7 SER 3 HB3 -0.03 -0.05 0.23 -0.04 3.93 4.04 2nprA7 SER 4 H -0.05 0.16 -0.12 -0.55 8.46 7.90 2nprA7 SER 4 HA -0.19 0.18 0.82 -0.75 4.49 4.55 2nprA7 SER 4 HB2 -0.20 0.13 -0.01 -0.04 3.95 3.83 2nprA7 SER 4 HB3 -0.15 -0.06 0.08 -0.04 3.93 3.76 2nprA7 GLU 5 H -0.11 0.24 0.04 -0.55 8.60 8.21 2nprA7 GLU 5 HA 0.02 0.13 0.42 -0.75 4.29 4.10 2nprA7 GLU 5 HB2 -0.06 0.01 0.13 -0.04 2.09 2.12 2nprA7 GLU 5 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2nprA7 GLU 5 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2nprA7 GLU 5 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2nprA7 HIS 6 H -0.36 -0.00 -0.61 -0.55 8.41 6.89 2nprA7 HIS 6 HA -0.34 0.12 0.27 -0.75 4.63 3.93 2nprA7 HIS 6 HB2 -0.35 0.25 -0.39 -0.04 3.26 2.73 2nprA7 HIS 6 HB3 -1.96 -0.07 0.17 -0.04 3.20 1.29 2nprA7 HIS 6 HD2 0.04 0.04 -0.10 -0.04 6.97 6.90 2nprA7 HIS 6 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2nprA7 THR 7 H -0.13 -0.11 -0.72 -0.55 8.28 6.78 2nprA7 THR 7 HA -0.11 0.30 0.56 -0.75 4.39 4.38 2nprA7 THR 7 HB -0.06 -0.08 -0.04 -0.04 4.32 4.10 2nprA7 THR 7 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 2nprA7 CYS 8 H 0.01 0.22 -0.13 -0.55 8.50 8.06 2nprA7 CYS 8 HA 0.05 0.19 0.28 -0.75 4.58 4.35 2nprA7 CYS 8 HB2 0.12 0.05 0.06 -0.04 2.97 3.16 2nprA7 CYS 8 HB3 0.28 -0.03 -0.03 -0.04 2.97 3.15 2nprA7 ILE 9 H -0.03 0.82 0.37 -0.55 8.25 8.86 2nprA7 ILE 9 HA -0.03 0.00 0.25 -0.75 4.18 3.65 2nprA7 ILE 9 HB -0.02 0.00 0.11 -0.04 1.89 1.93 2nprA7 ILE 9 HG12 -0.03 0.24 -0.39 -0.04 1.49 1.27 2nprA7 ILE 9 HG13 -0.02 -0.03 -0.15 -0.04 1.21 0.97 2nprA7 ILE 9 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.88 2nprA7 ILE 9 HD13 0.02 -0.04 -0.39 -0.04 0.88 0.43 2nprA7 ASP 10 H -0.03 -0.16 -1.19 -0.55 8.40 6.48 2nprA7 ASP 10 HA -0.03 -0.07 0.18 -0.75 4.63 3.95 2nprA7 ASP 10 HB2 -0.03 -0.15 -0.49 -0.04 2.71 2.00 2nprA7 ASP 10 HB3 -0.04 0.20 0.32 -0.04 2.70 3.14 2nprA7 THR 11 H -0.04 0.17 -0.07 -0.55 8.28 7.79 2nprA7 THR 11 HA -0.13 0.08 0.28 -0.75 4.39 3.86 2nprA7 THR 11 HB -0.10 0.13 0.06 -0.04 4.32 4.37 2nprA7 THR 11 HG23 -0.29 -0.02 -0.29 -0.04 1.22 0.58 2nprA7 ASN 12 H -0.35 0.08 0.06 -0.55 8.53 7.77 2nprA7 ASN 12 HA -0.13 0.08 0.45 -0.75 4.76 4.41 2nprA7 ASN 12 HB2 -0.18 0.01 0.09 -0.04 2.88 2.76 2nprA7 ASN 12 HB3 -0.36 -0.04 0.19 -0.04 2.79 2.54 2nprA7 ASN 12 HD21 -0.08 -0.00 -0.03 -0.04 7.03 6.89 2nprA7 ASN 12 HD22 -0.05 0.00 -0.08 -0.04 7.74 7.57 2nprA7 VAL 13 H -0.06 0.24 0.07 -0.55 8.24 7.93 2nprA7 VAL 13 HA 0.02 0.18 0.73 -0.75 4.13 4.30 2nprA7 VAL 13 HB -0.00 0.00 -0.03 -0.04 2.12 2.06 2nprA7 VAL 13 HG13 0.08 0.01 -0.34 -0.04 0.97 0.68 2nprA7 VAL 13 HG23 0.04 -0.06 -0.64 -0.04 0.95 0.25 2nprA7 PRO 14 HA 0.03 -0.01 0.40 -0.51 4.44 4.35 2nprA7 PRO 14 HB2 0.16 0.10 0.00 -0.04 2.28 2.51 2nprA7 PRO 14 HB3 0.11 -0.00 0.14 -0.04 2.02 2.22 2nprA7 PRO 14 HG2 0.13 -0.05 -0.08 -0.04 2.03 1.99 2nprA7 PRO 14 HG3 0.06 0.16 0.11 -0.04 2.03 2.33 2nprA7 PRO 14 HD2 0.12 0.06 0.03 -0.04 3.68 3.84 2nprA7 PRO 14 HD3 0.03 0.23 -0.06 -0.04 3.65 3.81 2nprA7 ASP 15 H 0.01 0.05 0.19 -0.55 8.40 8.10 2nprA7 ASP 15 HA -0.06 0.06 0.37 -0.75 4.63 4.24 2nprA7 ASP 15 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 2nprA7 ASP 15 HB3 -0.07 0.01 0.01 -0.04 2.70 2.61 2nprA7 ASN 16 H -0.18 0.12 0.17 -0.55 8.53 8.09 2nprA7 ASN 16 HA -0.38 -0.03 0.33 -0.75 4.76 3.93 2nprA7 ASN 16 HB2 -2.06 0.29 0.09 -0.04 2.88 1.17 2nprA7 ASN 16 HB3 -1.71 -0.08 0.07 -0.04 2.79 1.02 2nprA7 ASN 16 HD21 0.08 0.14 -0.26 -0.04 7.03 6.95 2nprA7 ASN 16 HD22 0.04 -0.04 -0.17 -0.04 7.74 7.53 2nprA7 ALA 17 H -0.13 0.10 -0.52 -0.55 8.40 7.30 2nprA7 ALA 17 HA 0.02 -0.10 1.00 -0.75 4.34 4.50 2nprA7 ALA 17 HB3 0.11 0.04 -0.17 -0.04 1.41 1.35 2nprA7 ALA 18 H 0.18 0.91 0.49 -0.55 8.40 9.43 2nprA7 ALA 18 HA 0.07 0.12 0.92 -0.75 4.34 4.69 2nprA7 ALA 18 HB3 0.33 -0.02 -0.09 -0.04 1.41 1.59 2nprA7 CYS 19 H 0.05 0.18 0.16 -0.55 8.50 8.34 2nprA7 CYS 19 HA 0.23 0.09 1.16 -0.75 4.58 5.31 2nprA7 CYS 19 HB2 0.17 0.04 -0.10 -0.04 2.97 3.04 2nprA7 CYS 19 HB3 0.07 -0.09 0.09 -0.04 2.97 3.00 2nprA7 TYR 20 H 0.01 0.70 0.34 -0.55 8.29 8.78 2nprA7 TYR 20 HA -0.23 0.35 1.01 -0.75 4.56 4.93 2nprA7 TYR 20 HB2 -2.15 -0.07 -0.29 -0.04 3.06 0.51 2nprA7 TYR 20 HB3 -0.50 -0.05 -0.06 -0.04 2.98 2.32 2nprA7 TYR 20 HD2 -0.25 -0.04 -0.21 -0.04 7.15 6.61 2nprA7 TYR 20 HE2 -0.13 -0.04 -0.09 -0.04 6.85 6.55 2nprA7 ARG 21 H -0.47 1.29 0.28 -0.55 8.46 9.01 2nprA7 ARG 21 HA 0.08 -0.09 0.71 -0.75 4.34 4.28 2nprA7 ARG 21 HB2 0.03 0.45 0.01 -0.04 1.90 2.35 2nprA7 ARG 21 HB3 -0.05 -0.20 -0.61 -0.04 1.80 0.90 2nprA7 ARG 21 HG2 -0.21 -0.14 -0.03 -0.04 1.67 1.24 2nprA7 ARG 21 HG3 -0.04 0.27 -0.26 -0.04 1.67 1.60 2nprA7 ARG 21 HD2 -0.06 0.04 -0.11 -0.04 3.22 3.06 2nprA7 ARG 21 HD3 -0.14 -0.24 -0.09 -0.04 3.22 2.70 2nprA7 TYR 22 H 0.24 0.05 -0.22 -0.55 8.29 7.80 2nprA7 TYR 22 HA 0.14 0.10 0.26 -0.75 4.56 4.30 2nprA7 TYR 22 HB2 0.05 0.02 0.01 -0.04 3.06 3.11 2nprA7 TYR 22 HB3 0.05 -0.21 -0.01 -0.04 2.98 2.77 2nprA7 TYR 22 HD2 0.06 -0.10 0.03 -0.04 7.15 7.10 2nprA7 TYR 22 HE2 0.04 0.04 0.00 -0.04 6.85 6.88 2nprA7 LEU 23 H 0.40 0.15 0.14 -0.55 8.37 8.51 2nprA7 LEU 23 HA 0.12 0.17 0.49 -0.75 4.35 4.38 2nprA7 LEU 23 HB2 0.22 -0.04 0.17 -0.04 1.64 1.95 2nprA7 LEU 23 HB3 0.12 0.04 -0.01 -0.04 1.64 1.75 2nprA7 LEU 23 HG 0.12 0.02 0.04 -0.04 1.64 1.78 2nprA7 LEU 23 HD13 0.10 0.01 0.08 -0.04 0.93 1.08 2nprA7 LEU 23 HD23 0.19 0.02 -0.04 -0.04 0.89 1.02 2nprA7 ASP 24 H 0.20 0.01 -0.20 -0.55 8.40 7.86 2nprA7 ASP 24 HA 0.05 0.16 0.43 -0.75 4.63 4.51 2nprA7 ASP 24 HB2 0.03 -0.08 0.07 -0.04 2.71 2.69 2nprA7 ASP 24 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 2nprA7 GLY 25 H 0.08 0.24 -1.12 -0.55 8.43 7.09 2nprA7 GLY 25 HA2 0.03 0.04 0.23 -0.51 4.01 3.80 2nprA7 GLY 25 HA3 0.03 0.10 0.50 -0.51 4.01 4.13 2nprA7 THR 26 H 0.09 -0.15 -0.81 -0.55 8.28 6.86 2nprA7 THR 26 HA 0.09 0.09 0.25 -0.75 4.39 4.07 2nprA7 THR 26 HB 0.12 0.03 0.01 -0.04 4.32 4.44 2nprA7 THR 26 HG23 0.01 0.03 0.00 -0.04 1.22 1.23 2nprA7 GLU 27 H 0.17 0.20 0.17 -0.55 8.60 8.59 2nprA7 GLU 27 HA 0.20 0.11 0.81 -0.75 4.29 4.65 2nprA7 GLU 27 HB2 0.41 -0.02 0.04 -0.04 2.09 2.48 2nprA7 GLU 27 HB3 0.52 -0.03 -0.05 -0.04 1.99 2.39 2nprA7 GLU 27 HG2 0.12 -0.14 -0.13 -0.04 2.34 2.15 2nprA7 GLU 27 HG3 0.12 0.41 -0.73 -0.04 2.34 2.11 2nprA7 GLU 28 H 0.26 0.28 0.09 -0.55 8.60 8.68 2nprA7 GLU 28 HA -1.18 0.10 0.80 -0.75 4.29 3.25 2nprA7 GLU 28 HB2 -0.06 -0.04 -0.17 -0.04 2.09 1.79 2nprA7 GLU 28 HB3 0.09 0.27 0.14 -0.04 1.99 2.45 2nprA7 GLU 28 HG2 0.11 -0.01 -0.12 -0.04 2.34 2.28 2nprA7 GLU 28 HG3 -0.33 0.05 -0.00 -0.04 2.34 2.01 2nprA7 TRP 29 H -1.46 0.20 0.19 -0.55 7.97 6.36 2nprA7 TRP 29 HA 0.13 0.05 1.09 -0.75 4.62 5.13 2nprA7 TRP 29 HB2 0.09 0.06 -0.06 -0.04 3.23 3.28 2nprA7 TRP 29 HB3 0.06 0.00 -0.07 -0.04 3.23 3.18 2nprA7 TRP 29 HD1 0.07 0.00 -0.02 -0.04 7.22 7.23 2nprA7 TRP 29 HE1 0.05 -0.02 0.03 -0.04 10.20 10.22 2nprA7 TRP 29 HE3 0.05 -0.04 -0.55 -0.04 7.59 7.01 2nprA7 TRP 29 HZ2 0.04 -0.00 0.02 -0.04 7.44 7.46 2nprA7 TRP 29 HZ3 0.04 -0.15 -0.52 -0.04 7.13 6.46 2nprA7 TRP 29 HH2 0.04 0.00 -0.01 -0.04 7.19 7.18 2nprA7 ARG 30 H 0.39 0.78 0.41 -0.55 8.46 9.49 2nprA7 ARG 30 HA 0.15 0.09 0.77 -0.75 4.34 4.61 2nprA7 ARG 30 HB2 0.50 -0.05 -0.10 -0.04 1.90 2.20 2nprA7 ARG 30 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2nprA7 ARG 30 HG2 -0.06 0.05 0.04 -0.04 1.67 1.67 2nprA7 ARG 30 HG3 0.03 0.12 0.19 -0.04 1.67 1.97 2nprA7 ARG 30 HD2 0.36 -0.13 -0.42 -0.04 3.22 2.99 2nprA7 ARG 30 HD3 0.05 0.05 -0.10 -0.04 3.22 3.18 2nprA7 CYS 31 H 0.11 0.19 0.22 -0.55 8.50 8.47 2nprA7 CYS 31 HA 0.14 -0.05 1.01 -0.75 4.58 4.93 2nprA7 CYS 31 HB2 0.16 -0.08 0.05 -0.04 2.97 3.06 2nprA7 CYS 31 HB3 0.25 0.25 -0.02 -0.04 2.97 3.40 2nprA7 LEU 32 H 0.08 0.28 0.29 -0.55 8.37 8.48 2nprA7 LEU 32 HA 0.05 0.08 0.48 -0.75 4.35 4.20 2nprA7 LEU 32 HB2 0.06 0.00 0.14 -0.04 1.64 1.80 2nprA7 LEU 32 HB3 0.04 -0.07 0.20 -0.04 1.64 1.76 2nprA7 LEU 32 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2nprA7 LEU 32 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2nprA7 LEU 32 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2nprA7 LEU 33 H 0.04 0.11 0.21 -0.55 8.37 8.18 2nprA7 LEU 33 HA 0.03 0.38 0.22 -0.75 4.35 4.22 2nprA7 LEU 33 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2nprA7 LEU 33 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 2nprA7 LEU 33 HG 0.01 -0.02 0.17 -0.04 1.64 1.76 2nprA7 LEU 33 HD13 0.02 -0.00 0.11 -0.04 0.93 1.01 2nprA7 LEU 33 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.87 2nprA7 THR 34 H 0.11 -0.03 -0.58 -0.55 8.28 7.23 2nprA7 THR 34 HA 0.08 0.09 0.87 -0.75 4.39 4.67 2nprA7 THR 34 HB 0.19 0.04 0.01 -0.04 4.32 4.52 2nprA7 THR 34 HG23 0.10 -0.02 0.12 -0.04 1.22 1.38 2nprA7 PHE 35 H 0.20 0.55 -0.25 -0.55 8.34 8.29 2nprA7 PHE 35 HA 0.02 0.22 0.86 -0.75 4.62 4.96 2nprA7 PHE 35 HB2 0.03 -0.14 -0.00 -0.04 3.15 3.00 2nprA7 PHE 35 HB3 0.04 -0.05 -0.11 -0.04 3.06 2.89 2nprA7 PHE 35 HD2 0.03 -0.05 -0.34 -0.04 7.28 6.88 2nprA7 PHE 35 HE2 0.02 0.02 -0.16 -0.04 7.38 7.22 2nprA7 PHE 35 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.14 2nprA7 LYS 36 H -0.19 0.73 0.21 -0.55 8.42 8.63 2nprA7 LYS 36 HA 0.05 0.22 0.94 -0.75 4.32 4.77 2nprA7 LYS 36 HB2 -0.06 0.05 0.00 -0.04 1.87 1.82 2nprA7 LYS 36 HB3 -0.02 -0.01 -0.07 -0.04 1.79 1.65 2nprA7 LYS 36 HG2 0.01 0.21 -0.13 -0.04 1.46 1.51 2nprA7 LYS 36 HG3 -0.01 -0.10 -0.10 -0.04 1.46 1.21 2nprA7 LYS 36 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2nprA7 LYS 36 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 2nprA7 LYS 36 HE2 0.03 0.03 0.14 -0.04 2.99 3.15 2nprA7 LYS 36 HE3 0.01 0.08 0.01 -0.04 2.99 3.05 2nprA7 GLU 37 H 0.08 0.20 0.11 -0.55 8.60 8.45 2nprA7 GLU 37 HA 0.09 0.32 0.87 -0.75 4.29 4.80 2nprA7 GLU 37 HB2 0.14 -0.03 0.05 -0.04 2.09 2.22 2nprA7 GLU 37 HB3 0.15 -0.06 -0.05 -0.04 1.99 1.99 2nprA7 GLU 37 HG2 0.15 0.03 -0.91 -0.04 2.34 1.57 2nprA7 GLU 37 HG3 0.20 -0.02 -0.33 -0.04 2.34 2.16 2nprA7 GLU 38 H 0.04 0.66 0.23 -0.55 8.60 8.99 2nprA7 GLU 38 HA 0.04 0.13 0.92 -0.75 4.29 4.63 2nprA7 GLU 38 HB2 0.01 0.01 -0.15 -0.04 2.09 1.92 2nprA7 GLU 38 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 2nprA7 GLU 38 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2nprA7 GLU 38 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2nprA7 GLY 39 H 0.07 0.17 0.10 -0.55 8.43 8.22 2nprA7 GLY 39 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 2nprA7 GLY 39 HA3 0.04 0.23 0.84 -0.51 4.01 4.61 2nprA7 GLY 40 H 0.10 0.04 -0.08 -0.55 8.43 7.95 2nprA7 GLY 40 HA2 0.13 0.02 0.26 -0.51 4.01 3.91 2nprA7 GLY 40 HA3 0.06 0.18 0.61 -0.51 4.01 4.34 2nprA7 LYS 41 H 0.06 0.06 -0.74 -0.55 8.42 7.24 2nprA7 LYS 41 HA 0.07 0.18 0.81 -0.75 4.32 4.62 2nprA7 LYS 41 HB2 0.03 0.04 -0.15 -0.04 1.87 1.76 2nprA7 LYS 41 HB3 0.03 0.03 -0.14 -0.04 1.79 1.68 2nprA7 LYS 41 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 2nprA7 LYS 41 HG3 0.05 -0.01 0.06 -0.04 1.46 1.51 2nprA7 LYS 41 HD2 0.02 0.03 -0.18 -0.04 1.69 1.52 2nprA7 LYS 41 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2nprA7 LYS 41 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2nprA7 LYS 41 HE3 0.02 0.05 -0.06 -0.04 2.99 2.96 2nprA7 CYS 42 H 0.12 0.17 0.11 -0.55 8.50 8.36 2nprA7 CYS 42 HA 0.06 0.33 1.01 -0.75 4.58 5.23 2nprA7 CYS 42 HB2 0.24 -0.04 -0.20 -0.04 2.97 2.92 2nprA7 CYS 42 HB3 0.55 0.08 -0.16 -0.04 2.97 3.40 2nprA7 VAL 43 H -0.19 0.62 0.32 -0.55 8.24 8.43 2nprA7 VAL 43 HA -0.42 0.16 0.85 -0.75 4.13 3.96 2nprA7 VAL 43 HB -0.16 0.01 0.12 -0.04 2.12 2.05 2nprA7 VAL 43 HG13 -0.06 -0.02 -0.33 -0.04 0.97 0.52 2nprA7 VAL 43 HG23 -0.13 0.07 -0.11 -0.04 0.95 0.74 2nprA7 PRO 44 HA -0.44 0.19 0.52 -0.51 4.44 4.20 2nprA7 PRO 44 HB2 -0.10 0.03 0.04 -0.04 2.28 2.20 2nprA7 PRO 44 HB3 -0.06 0.02 0.12 -0.04 2.02 2.05 2nprA7 PRO 44 HG2 -0.08 0.03 0.10 -0.04 2.03 2.05 2nprA7 PRO 44 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 2nprA7 PRO 44 HD2 -0.19 0.10 0.23 -0.04 3.68 3.79 2nprA7 PRO 44 HD3 -0.30 0.15 0.24 -0.04 3.65 3.69 2nprA7 ALA 45 H -0.08 0.39 0.15 -0.55 8.40 8.31 2nprA7 ALA 45 HA -0.07 0.22 0.90 -0.75 4.34 4.64 2nprA7 ALA 45 HB3 -0.03 0.01 -0.14 -0.04 1.41 1.21 2nprA7 SER 46 H 0.01 0.22 0.14 -0.55 8.46 8.28 2nprA7 SER 46 HA 0.01 0.05 0.47 -0.75 4.49 4.28 2nprA7 SER 46 HB2 -0.01 0.16 0.35 -0.04 3.95 4.41 2nprA7 SER 46 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2nprA7 ASN 47 H -0.01 0.90 -0.04 -0.55 8.53 8.83 2nprA7 ASN 47 HA -0.00 0.08 0.42 -0.75 4.76 4.50 2nprA7 ASN 47 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.83 2nprA7 ASN 47 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 2nprA7 ASN 47 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.02 2nprA7 ASN 47 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 2nprA7 VAL 48 H -0.00 -0.07 -0.83 -0.55 8.24 6.79 2nprA7 VAL 48 HA -0.01 0.03 0.54 -0.75 4.13 3.94 2nprA7 VAL 48 HB -0.01 -0.07 -0.05 -0.04 2.12 1.95 2nprA7 VAL 48 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2nprA7 VAL 48 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 2nprA7 THR 49 H -0.01 0.15 0.13 -0.55 8.28 8.01 2nprA7 THR 49 HA -0.00 0.10 0.63 -0.75 4.39 4.36 2nprA7 THR 49 HB -0.01 -0.15 0.06 -0.04 4.32 4.19 2nprA7 THR 49 HG23 -0.00 0.09 -0.26 -0.04 1.22 1.00 2nprA7 CYS 50 H -0.01 0.21 0.03 -0.55 8.50 8.18 2nprA7 CYS 50 HA -0.02 -0.06 0.22 -0.75 4.58 3.97 2nprA7 CYS 50 HB2 -0.02 -0.11 -0.23 -0.04 2.97 2.57 2nprA7 CYS 50 HB3 -0.01 -0.05 -0.13 -0.04 2.97 2.74 2nprA7 LYS 51 H -0.01 -0.01 -0.40 -0.55 8.42 7.44 2nprA7 LYS 51 HA -0.01 0.01 0.29 -0.75 4.32 3.87 2nprA7 LYS 51 HB2 -0.01 -0.09 -0.02 -0.04 1.87 1.71 2nprA7 LYS 51 HB3 -0.01 0.05 -0.06 -0.04 1.79 1.74 2nprA7 LYS 51 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2nprA7 LYS 51 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2nprA7 LYS 51 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2nprA7 LYS 51 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 2nprA7 LYS 51 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2nprA7 LYS 51 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2nprA7 ASP 52 H -0.01 0.04 -0.40 -0.55 8.40 7.49 2nprA7 ASP 52 HA -0.01 0.10 0.57 -0.75 4.63 4.54 2nprA7 ASP 52 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.72 2nprA7 ASP 52 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 2nprA7 ASN 53 H -0.01 0.07 0.03 -0.55 8.53 8.08 2nprA7 ASN 53 HA -0.01 0.11 0.65 -0.75 4.76 4.75 2nprA7 ASN 53 HB2 -0.00 -0.04 0.13 -0.04 2.88 2.92 2nprA7 ASN 53 HB3 -0.01 0.05 -0.04 -0.04 2.79 2.76 2nprA7 ASN 53 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2nprA7 ASN 53 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 2nprA7 ASN 54 H -0.02 0.25 0.04 -0.55 8.53 8.25 2nprA7 ASN 54 HA -0.02 -0.09 0.17 -0.75 4.76 4.06 2nprA7 ASN 54 HB2 -0.04 0.04 -0.23 -0.04 2.88 2.61 2nprA7 ASN 54 HB3 -0.05 -0.13 -0.25 -0.04 2.79 2.32 2nprA7 ASN 54 HD21 -0.03 0.01 0.08 -0.04 7.03 7.05 2nprA7 ASN 54 HD22 -0.02 0.08 0.12 -0.04 7.74 7.87 2nprA7 GLY 55 H -0.02 -0.06 -0.82 -0.55 8.43 6.99 2nprA7 GLY 55 HA2 -0.00 0.06 0.01 -0.51 4.01 3.56 2nprA7 GLY 55 HA3 -0.01 -0.08 0.18 -0.51 4.01 3.59 2nprA7 GLY 56 H -0.03 -0.17 -0.37 -0.55 8.43 7.32 2nprA7 GLY 56 HA2 -0.03 0.34 0.58 -0.51 4.01 4.38 2nprA7 GLY 56 HA3 -0.02 -0.16 0.25 -0.51 4.01 3.57 2nprA7 CYS 57 H -0.05 -0.10 -0.35 -0.55 8.50 7.45 2nprA7 CYS 57 HA -0.10 0.14 0.33 -0.75 4.58 4.19 2nprA7 CYS 57 HB2 -0.05 -0.11 -0.13 -0.04 2.97 2.64 2nprA7 CYS 57 HB3 -0.06 0.09 -0.10 -0.04 2.97 2.86 2nprA7 ALA 58 H -0.08 0.24 -0.04 -0.55 8.40 7.97 2nprA7 ALA 58 HA -0.10 0.17 0.45 -0.75 4.34 4.11 2nprA7 ALA 58 HB3 -0.15 0.02 -0.22 -0.04 1.41 1.02 2nprA7 PRO 59 HA -0.02 0.12 0.46 -0.51 4.44 4.48 2nprA7 PRO 59 HB2 0.00 0.04 0.01 -0.04 2.28 2.30 2nprA7 PRO 59 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2nprA7 PRO 59 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 2nprA7 PRO 59 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2nprA7 PRO 59 HD2 -0.05 0.23 0.27 -0.04 3.68 4.09 2nprA7 PRO 59 HD3 -0.04 0.17 0.19 -0.04 3.65 3.93 2nprA7 GLU 60 H -0.03 0.14 -0.09 -0.55 8.60 8.08 2nprA7 GLU 60 HA -0.01 0.13 0.54 -0.75 4.29 4.19 2nprA7 GLU 60 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 2nprA7 GLU 60 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 2nprA7 GLU 60 HG2 0.02 -0.05 0.09 -0.04 2.34 2.35 2nprA7 GLU 60 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 2nprA7 ALA 61 H -0.05 0.19 -0.82 -0.55 8.40 7.17 2nprA7 ALA 61 HA -0.05 0.14 0.92 -0.75 4.34 4.59 2nprA7 ALA 61 HB3 -0.08 -0.07 -0.23 -0.04 1.41 0.98 2nprA7 GLU 62 H -0.04 0.57 0.30 -0.55 8.60 8.88 2nprA7 GLU 62 HA -0.03 0.16 0.71 -0.75 4.29 4.38 2nprA7 GLU 62 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 2nprA7 GLU 62 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 2nprA7 GLU 62 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2nprA7 GLU 62 HG3 -0.02 0.08 -0.09 -0.04 2.34 2.26 2nprA7 CYS 63 H -0.02 0.21 0.19 -0.55 8.50 8.32 2nprA7 CYS 63 HA -0.03 0.17 0.85 -0.75 4.58 4.82 2nprA7 CYS 63 HB2 -0.02 -0.17 0.07 -0.04 2.97 2.80 2nprA7 CYS 63 HB3 -0.03 0.00 0.05 -0.04 2.97 2.96 2nprA7 LYS 64 H -0.02 0.86 0.39 -0.55 8.42 9.09 2nprA7 LYS 64 HA -0.01 0.18 0.91 -0.75 4.32 4.64 2nprA7 LYS 64 HB2 -0.02 0.04 -0.10 -0.04 1.87 1.76 2nprA7 LYS 64 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 2nprA7 LYS 64 HG2 -0.01 0.01 0.04 -0.04 1.46 1.47 2nprA7 LYS 64 HG3 -0.01 0.07 0.03 -0.04 1.46 1.50 2nprA7 LYS 64 HD2 -0.02 -0.01 -0.15 -0.04 1.69 1.47 2nprA7 LYS 64 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.52 2nprA7 LYS 64 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2nprA7 LYS 64 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2nprA7 MET 65 H -0.01 0.21 0.18 -0.55 8.47 8.31 2nprA7 MET 65 HA -0.01 0.37 0.99 -0.75 4.52 5.12 2nprA7 MET 65 HB2 -0.01 -0.08 -0.11 -0.04 2.15 1.91 2nprA7 MET 65 HB3 -0.01 0.05 -0.02 -0.04 2.03 2.02 2nprA7 MET 65 HG2 -0.00 -0.09 -0.22 -0.04 2.63 2.27 2nprA7 MET 65 HG3 -0.00 -0.00 -0.62 -0.04 2.56 1.89 2nprA7 MET 65 HE3 -0.00 -0.02 -0.11 -0.04 2.10 1.93 2nprA7 THR 66 H -0.00 0.47 0.23 -0.55 8.28 8.43 2nprA7 THR 66 HA -0.00 0.22 0.68 -0.75 4.39 4.53 2nprA7 THR 66 HB -0.00 -0.21 0.09 -0.04 4.32 4.15 2nprA7 THR 66 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 2nprA7 ASP 67 H -0.00 0.20 0.17 -0.55 8.40 8.22 2nprA7 ASP 67 HA -0.00 0.13 0.39 -0.75 4.63 4.39 2nprA7 ASP 67 HB2 -0.00 -0.04 0.17 -0.04 2.71 2.81 2nprA7 ASP 67 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 2nprA7 SER 68 H -0.00 -0.07 -0.63 -0.55 8.46 7.21 2nprA7 SER 68 HA 0.00 0.23 0.67 -0.75 4.49 4.63 2nprA7 SER 68 HB2 0.00 -0.10 0.02 -0.04 3.95 3.83 2nprA7 SER 68 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2nprA7 ASN 69 H -0.00 0.54 -0.36 -0.55 8.53 8.16 2nprA7 ASN 69 HA -0.00 0.02 0.23 -0.75 4.76 4.26 2nprA7 ASN 69 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.81 2nprA7 ASN 69 HB3 -0.00 0.03 -0.82 -0.04 2.79 1.96 2nprA7 ASN 69 HD21 0.00 0.41 0.16 -0.04 7.03 7.56 2nprA7 ASN 69 HD22 0.00 -0.09 -0.03 -0.04 7.74 7.58 2nprA7 LYS 70 H -0.00 -0.12 -0.34 -0.55 8.42 7.41 2nprA7 LYS 70 HA 0.00 0.24 0.62 -0.75 4.32 4.43 2nprA7 LYS 70 HB2 0.00 -0.13 0.00 -0.04 1.87 1.70 2nprA7 LYS 70 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 2nprA7 LYS 70 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.37 2nprA7 LYS 70 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2nprA7 LYS 70 HD2 0.00 0.00 -0.34 -0.04 1.69 1.32 2nprA7 LYS 70 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2nprA7 LYS 70 HE2 0.01 -0.07 0.14 -0.04 2.99 3.03 2nprA7 LYS 70 HE3 0.01 0.13 -0.00 -0.04 2.99 3.08 2nprA7 ILE 71 H -0.00 0.29 0.22 -0.55 8.25 8.21 2nprA7 ILE 71 HA -0.01 0.19 0.67 -0.75 4.18 4.27 2nprA7 ILE 71 HB -0.01 -0.22 0.32 -0.04 1.89 1.93 2nprA7 ILE 71 HG12 -0.01 -0.24 -0.04 -0.04 1.49 1.15 2nprA7 ILE 71 HG13 -0.02 0.01 -0.25 -0.04 1.21 0.90 2nprA7 ILE 71 HG23 -0.00 0.10 0.25 -0.04 0.93 1.23 2nprA7 ILE 71 HD13 -0.02 0.06 0.01 -0.04 0.88 0.89 2nprA7 VAL 72 H -0.01 1.16 0.51 -0.55 8.24 9.36 2nprA7 VAL 72 HA -0.01 0.14 0.82 -0.75 4.13 4.32 2nprA7 VAL 72 HB -0.01 -0.03 -0.08 -0.04 2.12 1.97 2nprA7 VAL 72 HG13 -0.01 -0.05 -0.18 -0.04 0.97 0.69 2nprA7 VAL 72 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2nprA7 CYS 73 H -0.03 0.19 0.15 -0.55 8.50 8.26 2nprA7 CYS 73 HA -0.04 0.27 0.92 -0.75 4.58 4.98 2nprA7 CYS 73 HB2 -0.05 -0.08 -0.18 -0.04 2.97 2.61 2nprA7 CYS 73 HB3 -0.06 0.15 0.07 -0.04 2.97 3.10 2nprA7 LYS 74 H -0.05 0.43 0.18 -0.55 8.42 8.44 2nprA7 LYS 74 HA -0.04 0.16 0.77 -0.75 4.32 4.45 2nprA7 LYS 74 HB2 -0.03 0.07 -0.19 -0.04 1.87 1.68 2nprA7 LYS 74 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 2nprA7 LYS 74 HG2 -0.03 -0.08 -0.24 -0.04 1.46 1.07 2nprA7 LYS 74 HG3 -0.03 0.07 -0.19 -0.04 1.46 1.26 2nprA7 LYS 74 HD2 -0.02 0.00 -0.11 -0.04 1.69 1.52 2nprA7 LYS 74 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 2nprA7 LYS 74 HE2 -0.02 0.00 -0.13 -0.04 2.99 2.81 2nprA7 LYS 74 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2nprA7 CYS 75 H -0.06 0.24 0.05 -0.55 8.50 8.18 2nprA7 CYS 75 HA -0.05 0.17 0.92 -0.75 4.58 4.86 2nprA7 CYS 75 HB2 -0.09 0.02 -0.18 -0.04 2.97 2.68 2nprA7 CYS 75 HB3 -0.09 0.02 0.04 -0.04 2.97 2.90 2nprA7 THR 76 H -0.04 0.17 0.15 -0.55 8.28 8.02 2nprA7 THR 76 HA -0.03 0.22 0.46 -0.75 4.39 4.29 2nprA7 THR 76 HB -0.03 0.14 -0.26 -0.04 4.32 4.13 2nprA7 THR 76 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2nprA7 LYS 77 H -0.03 0.09 0.09 -0.55 8.42 8.02 2nprA7 LYS 77 HA -0.01 0.05 0.42 -0.75 4.32 4.02 2nprA7 LYS 77 HB2 -0.02 0.08 0.22 -0.04 1.87 2.12 2nprA7 LYS 77 HB3 -0.01 0.03 0.23 -0.04 1.79 1.99 2nprA7 LYS 77 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 2nprA7 LYS 77 HG3 -0.00 0.03 0.08 -0.04 1.46 1.53 2nprA7 LYS 77 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2nprA7 LYS 77 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2nprA7 LYS 77 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2nprA7 LYS 77 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2nprA7 GLU 78 H -0.01 0.74 0.30 -0.55 8.60 9.08 2nprA7 GLU 78 HA -0.01 -0.05 0.40 -0.75 4.29 3.88 2nprA7 GLU 78 HB2 -0.00 0.12 -0.60 -0.04 2.09 1.57 2nprA7 GLU 78 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 2nprA7 GLU 78 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 2nprA7 GLU 78 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.22 2nprA7 GLY 79 H -0.01 0.09 0.07 -0.55 8.43 8.03 2nprA7 GLY 79 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 2nprA7 GLY 79 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2nprA7 SER 80 H -0.02 -0.18 -1.12 -0.55 8.46 6.58 2nprA7 SER 80 HA -0.04 0.25 0.36 -0.75 4.49 4.30 2nprA7 SER 80 HB2 -0.03 -0.07 -0.74 -0.04 3.95 3.08 2nprA7 SER 80 HB3 -0.04 -0.08 -0.54 -0.04 3.93 3.23 2nprA7 GLU 81 H -0.08 -0.03 -0.20 -0.55 8.60 7.75 2nprA7 GLU 81 HA -0.08 0.24 0.78 -0.75 4.29 4.47 2nprA7 GLU 81 HB2 -0.07 0.13 -0.26 -0.04 2.09 1.85 2nprA7 GLU 81 HB3 -0.11 -0.11 0.09 -0.04 1.99 1.81 2nprA7 GLU 81 HG2 -0.07 -0.05 -0.05 -0.04 2.34 2.13 2nprA7 GLU 81 HG3 -0.09 0.07 -0.01 -0.04 2.34 2.27 2nprA7 PRO 82 HA -0.18 0.05 0.32 -0.51 4.44 4.13 2nprA7 PRO 82 HB2 -0.14 0.07 -0.28 -0.04 2.28 1.89 2nprA7 PRO 82 HB3 -0.11 -0.05 -0.06 -0.04 2.02 1.75 2nprA7 PRO 82 HG2 -0.10 0.06 -0.00 -0.04 2.03 1.95 2nprA7 PRO 82 HG3 -0.08 -0.07 0.06 -0.04 2.03 1.90 2nprA7 PRO 82 HD2 -0.09 0.15 0.19 -0.04 3.68 3.89 2nprA7 PRO 82 HD3 -0.08 0.26 0.02 -0.04 3.65 3.81 2nprA7 LEU 83 H -0.29 0.03 -0.00 -0.55 8.37 7.56 2nprA7 LEU 83 HA -0.77 0.20 0.89 -0.75 4.35 3.91 2nprA7 LEU 83 HB2 -0.40 0.52 0.23 -0.04 1.64 1.95 2nprA7 LEU 83 HB3 -0.84 -0.12 0.03 -0.04 1.64 0.67 2nprA7 LEU 83 HG -0.55 -0.01 -0.03 -0.04 1.64 1.01 2nprA7 LEU 83 HD13 -1.15 -0.01 0.04 -0.04 0.93 -0.23 2nprA7 LEU 83 HD23 -0.38 0.02 -0.20 -0.04 0.89 0.29 2nprA7 PHE 84 H -0.57 0.25 0.03 -0.55 8.34 7.50 2nprA7 PHE 84 HA 0.01 0.06 0.35 -0.75 4.62 4.28 2nprA7 PHE 84 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 2nprA7 PHE 84 HB3 0.03 0.04 0.04 -0.04 3.06 3.14 2nprA7 PHE 84 HD2 0.13 0.02 -0.09 -0.04 7.28 7.30 2nprA7 PHE 84 HE2 0.17 0.05 -0.07 -0.04 7.38 7.49 2nprA7 PHE 84 HZ 0.14 0.09 -0.05 -0.04 7.32 7.45 2nprA7 GLU 85 H 0.32 0.24 0.54 -0.55 8.60 9.16 2nprA7 GLU 85 HA 0.02 0.10 0.70 -0.75 4.29 4.36 2nprA7 GLU 85 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.12 2nprA7 GLU 85 HB3 -0.01 0.04 0.20 -0.04 1.99 2.18 2nprA7 GLU 85 HG2 0.24 -0.01 0.07 -0.04 2.34 2.60 2nprA7 GLU 85 HG3 0.08 -0.04 0.06 -0.04 2.34 2.40 2nprA7 GLY 86 H -0.14 0.78 0.08 -0.55 8.43 8.60 2nprA7 GLY 86 HA2 -0.18 -0.21 0.14 -0.51 4.01 3.24 2nprA7 GLY 86 HA3 -0.14 0.21 0.65 -0.51 4.01 4.23 2nprA7 VAL 87 H -0.32 0.23 -0.34 -0.55 8.24 7.27 2nprA7 VAL 87 HA -0.36 0.43 0.07 -0.75 4.13 3.52 2nprA7 VAL 87 HB -1.80 -0.14 -0.06 -0.04 2.12 0.08 2nprA7 VAL 87 HG13 -0.54 -0.02 -0.03 -0.04 0.97 0.34 2nprA7 VAL 87 HG23 -0.25 0.08 -0.03 -0.04 0.95 0.71 2nprA7 PHE 88 H -0.59 -0.09 -0.87 -0.55 8.34 6.24 2nprA7 PHE 88 HA -0.26 0.17 0.78 -0.75 4.62 4.56 2nprA7 PHE 88 HB2 -0.68 -0.06 0.08 -0.04 3.15 2.45 2nprA7 PHE 88 HB3 -1.02 0.04 -0.08 -0.04 3.06 1.97 2nprA7 PHE 88 HD2 0.07 0.02 -0.20 -0.04 7.28 7.14 2nprA7 PHE 88 HE2 0.16 -0.01 -0.23 -0.04 7.38 7.25 2nprA7 PHE 88 HZ 0.13 0.36 -0.23 -0.04 7.32 7.54 2nprA7 CYS 89 H -0.13 0.19 -0.10 -0.55 8.50 7.91 2nprA7 CYS 89 HA -0.18 0.33 0.73 -0.75 4.58 4.71 2nprA7 CYS 89 HB2 -0.12 -0.04 -0.24 -0.04 2.97 2.52 2nprA7 CYS 89 HB3 -0.10 -0.04 -0.11 -0.04 2.97 2.68 2nprA7 SER 90 H -0.18 0.96 0.16 -0.55 8.46 8.85 2nprA7 SER 90 HA -0.11 0.06 0.17 -0.75 4.49 3.86 2nprA7 SER 90 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 2nprA7 SER 90 HB3 -0.07 0.02 0.07 -0.04 3.93 3.90