============================================================================= 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 -4.687 -10.137 -3.389 -99.200 -91.000 TYR 20 0.840 -4.249 -6.047 -1.684 -99.200 -91.000 TYR 22 0.840 -1.978 -9.229 5.334 -99.200 -91.000 TRP 29 1.040 -9.762 1.235 6.635 -99.200 -91.000 TRP6 29 1.020 -10.671 -0.983 6.692 -99.200 -91.000 PHE 35 1.000 -7.492 12.768 -0.214 -99.200 -91.000 PHE 84 1.000 -3.034 0.482 -5.866 -99.200 -91.000 PHE 88 1.000 -1.997 -4.089 0.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nprA6 THR 1 HA 0.01 -0.15 0.22 -0.75 4.39 3.72 2nprA6 THR 1 HB -0.01 0.03 0.11 -0.04 4.32 4.41 2nprA6 THR 1 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.02 2nprA6 MET 2 H 0.04 -0.04 0.14 -0.55 8.47 8.07 2nprA6 MET 2 HA -0.08 0.25 0.93 -0.75 4.52 4.87 2nprA6 MET 2 HB2 0.14 -0.06 0.07 -0.04 2.15 2.27 2nprA6 MET 2 HB3 0.38 -0.02 0.04 -0.04 2.03 2.40 2nprA6 MET 2 HG2 0.07 0.08 -0.34 -0.04 2.63 2.40 2nprA6 MET 2 HG3 0.15 -0.02 -0.04 -0.04 2.56 2.60 2nprA6 MET 2 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 2nprA6 SER 3 H 0.02 -0.09 0.10 -0.55 8.46 7.94 2nprA6 SER 3 HA 0.02 0.12 0.30 -0.75 4.49 4.17 2nprA6 SER 3 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 2nprA6 SER 3 HB3 0.04 0.02 0.14 -0.04 3.93 4.09 2nprA6 SER 4 H -0.02 0.13 0.05 -0.55 8.46 8.06 2nprA6 SER 4 HA -0.03 0.03 0.38 -0.75 4.49 4.11 2nprA6 SER 4 HB2 -0.04 -0.05 -0.75 -0.04 3.95 3.08 2nprA6 SER 4 HB3 -0.05 0.04 0.18 -0.04 3.93 4.06 2nprA6 GLU 5 H -0.11 0.53 0.39 -0.55 8.60 8.87 2nprA6 GLU 5 HA -0.05 0.05 0.48 -0.75 4.29 4.02 2nprA6 GLU 5 HB2 -0.19 0.09 0.20 -0.04 2.09 2.14 2nprA6 GLU 5 HB3 -0.20 0.05 0.01 -0.04 1.99 1.80 2nprA6 GLU 5 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.24 2nprA6 GLU 5 HG3 -0.08 0.00 0.06 -0.04 2.34 2.28 2nprA6 HIS 6 H -0.14 0.36 -0.34 -0.55 8.41 7.75 2nprA6 HIS 6 HA -0.28 0.28 0.57 -0.75 4.63 4.45 2nprA6 HIS 6 HB2 -0.20 0.14 0.11 -0.04 3.26 3.27 2nprA6 HIS 6 HB3 -0.96 -0.14 0.14 -0.04 3.20 2.20 2nprA6 HIS 6 HD2 -0.00 0.20 -0.16 -0.04 6.97 6.96 2nprA6 HIS 6 HE1 0.15 -0.04 0.03 -0.04 7.75 7.84 2nprA6 THR 7 H -0.05 0.37 -0.99 -0.55 8.28 7.07 2nprA6 THR 7 HA -0.07 0.06 0.57 -0.75 4.39 4.20 2nprA6 THR 7 HB -0.02 0.23 0.13 -0.04 4.32 4.61 2nprA6 THR 7 HG23 -0.02 -0.05 -0.00 -0.04 1.22 1.11 2nprA6 CYS 8 H -0.01 0.17 0.05 -0.55 8.50 8.15 2nprA6 CYS 8 HA 0.07 0.26 0.39 -0.75 4.58 4.54 2nprA6 CYS 8 HB2 0.15 0.01 0.09 -0.04 2.97 3.18 2nprA6 CYS 8 HB3 0.08 0.04 -0.19 -0.04 2.97 2.86 2nprA6 ILE 9 H 0.01 0.13 -0.88 -0.55 8.25 6.96 2nprA6 ILE 9 HA 0.00 0.01 0.21 -0.75 4.18 3.64 2nprA6 ILE 9 HB 0.03 0.12 -0.43 -0.04 1.89 1.57 2nprA6 ILE 9 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 2nprA6 ILE 9 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.14 2nprA6 ILE 9 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2nprA6 ILE 9 HD13 0.04 0.06 -0.16 -0.04 0.88 0.78 2nprA6 ASP 10 H 0.00 -0.20 -0.97 -0.55 8.40 6.69 2nprA6 ASP 10 HA -0.02 -0.06 0.22 -0.75 4.63 4.01 2nprA6 ASP 10 HB2 -0.02 -0.16 -0.55 -0.04 2.71 1.95 2nprA6 ASP 10 HB3 -0.03 0.17 0.37 -0.04 2.70 3.17 2nprA6 THR 11 H 0.01 0.10 -0.06 -0.55 8.28 7.78 2nprA6 THR 11 HA -0.12 0.05 0.24 -0.75 4.39 3.80 2nprA6 THR 11 HB 0.13 0.12 0.08 -0.04 4.32 4.61 2nprA6 THR 11 HG23 0.13 0.01 -0.36 -0.04 1.22 0.96 2nprA6 ASN 12 H -0.65 0.08 0.06 -0.55 8.53 7.47 2nprA6 ASN 12 HA -0.25 0.08 0.46 -0.75 4.76 4.30 2nprA6 ASN 12 HB2 -0.53 -0.03 0.16 -0.04 2.88 2.43 2nprA6 ASN 12 HB3 -0.65 0.01 0.12 -0.04 2.79 2.23 2nprA6 ASN 12 HD21 -0.19 -0.00 -0.00 -0.04 7.03 6.79 2nprA6 ASN 12 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.55 2nprA6 VAL 13 H -0.15 0.24 0.08 -0.55 8.24 7.87 2nprA6 VAL 13 HA -0.06 0.15 0.65 -0.75 4.13 4.12 2nprA6 VAL 13 HB 0.05 -0.02 -0.32 -0.04 2.12 1.79 2nprA6 VAL 13 HG13 -0.05 0.02 -0.19 -0.04 0.97 0.70 2nprA6 VAL 13 HG23 0.02 -0.00 -0.33 -0.04 0.95 0.59 2nprA6 PRO 14 HA -0.02 -0.00 0.39 -0.51 4.44 4.30 2nprA6 PRO 14 HB2 0.09 0.16 -0.02 -0.04 2.28 2.46 2nprA6 PRO 14 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 2nprA6 PRO 14 HG2 0.12 0.05 -0.03 -0.04 2.03 2.13 2nprA6 PRO 14 HG3 0.08 0.01 0.08 -0.04 2.03 2.16 2nprA6 PRO 14 HD2 0.05 0.10 0.10 -0.04 3.68 3.89 2nprA6 PRO 14 HD3 -0.03 0.16 0.02 -0.04 3.65 3.76 2nprA6 ASP 15 H -0.03 0.04 0.14 -0.55 8.40 8.00 2nprA6 ASP 15 HA -0.10 0.03 0.34 -0.75 4.63 4.15 2nprA6 ASP 15 HB2 -0.06 -0.00 0.12 -0.04 2.71 2.73 2nprA6 ASP 15 HB3 -0.12 -0.01 0.02 -0.04 2.70 2.55 2nprA6 ASN 16 H -0.20 0.08 0.15 -0.55 8.53 8.02 2nprA6 ASN 16 HA -0.33 -0.04 0.32 -0.75 4.76 3.96 2nprA6 ASN 16 HB2 -1.73 0.31 0.06 -0.04 2.88 1.48 2nprA6 ASN 16 HB3 -1.35 -0.09 0.07 -0.04 2.79 1.39 2nprA6 ASN 16 HD21 -0.40 0.09 -0.21 -0.04 7.03 6.47 2nprA6 ASN 16 HD22 -0.12 -0.02 -0.13 -0.04 7.74 7.43 2nprA6 ALA 17 H -0.15 0.10 -0.06 -0.55 8.40 7.75 2nprA6 ALA 17 HA -0.00 -0.14 0.82 -0.75 4.34 4.27 2nprA6 ALA 17 HB3 0.04 0.14 -0.15 -0.04 1.41 1.40 2nprA6 ALA 18 H 0.06 0.91 0.14 -0.55 8.40 8.96 2nprA6 ALA 18 HA -0.09 0.11 0.89 -0.75 4.34 4.50 2nprA6 ALA 18 HB3 -0.02 -0.01 -0.18 -0.04 1.41 1.15 2nprA6 CYS 19 H 0.00 0.15 0.15 -0.55 8.50 8.26 2nprA6 CYS 19 HA 0.12 0.14 1.05 -0.75 4.58 5.13 2nprA6 CYS 19 HB2 0.17 0.07 0.05 -0.04 2.97 3.21 2nprA6 CYS 19 HB3 0.09 0.05 -0.09 -0.04 2.97 2.98 2nprA6 TYR 20 H 0.02 0.51 0.23 -0.55 8.29 8.50 2nprA6 TYR 20 HA -0.09 0.23 0.74 -0.75 4.56 4.69 2nprA6 TYR 20 HB2 -0.40 -0.00 -0.37 -0.04 3.06 2.25 2nprA6 TYR 20 HB3 -1.30 -0.04 -0.13 -0.04 2.98 1.46 2nprA6 TYR 20 HD2 -0.12 -0.10 -0.58 -0.04 7.15 6.31 2nprA6 TYR 20 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 2nprA6 ARG 21 H -0.48 0.43 -0.09 -0.55 8.46 7.77 2nprA6 ARG 21 HA 0.12 0.01 0.59 -0.75 4.34 4.31 2nprA6 ARG 21 HB2 -0.06 -0.15 -0.36 -0.04 1.90 1.29 2nprA6 ARG 21 HB3 0.08 0.14 0.03 -0.04 1.80 2.01 2nprA6 ARG 21 HG2 0.11 0.27 0.11 -0.04 1.67 2.11 2nprA6 ARG 21 HG3 0.06 -0.10 -0.04 -0.04 1.67 1.54 2nprA6 ARG 21 HD2 0.04 -0.01 0.09 -0.04 3.22 3.30 2nprA6 ARG 21 HD3 0.07 -0.02 0.05 -0.04 3.22 3.28 2nprA6 TYR 22 H 0.31 0.08 -0.16 -0.55 8.29 7.97 2nprA6 TYR 22 HA 0.36 0.08 0.22 -0.75 4.56 4.47 2nprA6 TYR 22 HB2 0.12 0.08 -0.00 -0.04 3.06 3.21 2nprA6 TYR 22 HB3 0.10 -0.18 -0.06 -0.04 2.98 2.80 2nprA6 TYR 22 HD2 0.14 0.02 -0.01 -0.04 7.15 7.26 2nprA6 TYR 22 HE2 -0.05 0.06 0.00 -0.04 6.85 6.82 2nprA6 LEU 23 H -0.95 0.13 0.13 -0.55 8.37 7.14 2nprA6 LEU 23 HA 0.08 0.21 0.48 -0.75 4.35 4.37 2nprA6 LEU 23 HB2 -0.47 -0.04 0.17 -0.04 1.64 1.25 2nprA6 LEU 23 HB3 -0.21 0.03 -0.02 -0.04 1.64 1.40 2nprA6 LEU 23 HG 0.04 0.03 0.09 -0.04 1.64 1.76 2nprA6 LEU 23 HD13 0.21 0.02 -0.02 -0.04 0.93 1.10 2nprA6 LEU 23 HD23 -0.05 0.01 0.02 -0.04 0.89 0.82 2nprA6 ASP 24 H -0.10 -0.01 -0.19 -0.55 8.40 7.56 2nprA6 ASP 24 HA 0.03 0.16 0.44 -0.75 4.63 4.51 2nprA6 ASP 24 HB2 0.26 -0.07 0.09 -0.04 2.71 2.94 2nprA6 ASP 24 HB3 0.17 -0.00 -0.00 -0.04 2.70 2.82 2nprA6 GLY 25 H 0.10 0.25 -1.01 -0.55 8.43 7.23 2nprA6 GLY 25 HA2 0.09 0.13 0.23 -0.51 4.01 3.95 2nprA6 GLY 25 HA3 0.07 0.08 0.50 -0.51 4.01 4.16 2nprA6 THR 26 H 0.19 -0.18 -0.56 -0.55 8.28 7.18 2nprA6 THR 26 HA 0.10 0.12 0.29 -0.75 4.39 4.15 2nprA6 THR 26 HB 0.06 0.02 0.12 -0.04 4.32 4.48 2nprA6 THR 26 HG23 0.19 -0.01 -0.10 -0.04 1.22 1.27 2nprA6 GLU 27 H 0.04 0.18 0.13 -0.55 8.60 8.41 2nprA6 GLU 27 HA 0.14 0.13 0.74 -0.75 4.29 4.55 2nprA6 GLU 27 HB2 0.22 -0.01 -0.22 -0.04 2.09 2.04 2nprA6 GLU 27 HB3 0.61 -0.03 -0.02 -0.04 1.99 2.50 2nprA6 GLU 27 HG2 0.35 -0.05 -0.05 -0.04 2.34 2.55 2nprA6 GLU 27 HG3 0.26 -0.04 0.07 -0.04 2.34 2.60 2nprA6 GLU 28 H 0.01 0.37 0.20 -0.55 8.60 8.64 2nprA6 GLU 28 HA -1.86 0.14 0.81 -0.75 4.29 2.62 2nprA6 GLU 28 HB2 -0.36 -0.02 -0.20 -0.04 2.09 1.47 2nprA6 GLU 28 HB3 -0.21 0.06 0.01 -0.04 1.99 1.81 2nprA6 GLU 28 HG2 -0.18 -0.00 -0.12 -0.04 2.34 1.99 2nprA6 GLU 28 HG3 -0.60 0.00 0.07 -0.04 2.34 1.78 2nprA6 TRP 29 H -1.52 0.17 0.18 -0.55 7.97 6.25 2nprA6 TRP 29 HA -0.00 0.07 0.97 -0.75 4.62 4.90 2nprA6 TRP 29 HB2 0.02 0.01 -0.03 -0.04 3.23 3.19 2nprA6 TRP 29 HB3 0.01 0.09 0.00 -0.04 3.23 3.29 2nprA6 TRP 29 HD1 0.02 -0.01 0.05 -0.04 7.22 7.23 2nprA6 TRP 29 HE1 0.01 -0.02 0.05 -0.04 10.20 10.20 2nprA6 TRP 29 HE3 0.00 0.12 -0.70 -0.04 7.59 6.97 2nprA6 TRP 29 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.42 2nprA6 TRP 29 HZ3 0.01 -0.05 -0.30 -0.04 7.13 6.75 2nprA6 TRP 29 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2nprA6 ARG 30 H 0.16 0.65 0.41 -0.55 8.46 9.13 2nprA6 ARG 30 HA 0.10 0.15 0.93 -0.75 4.34 4.77 2nprA6 ARG 30 HB2 0.10 0.13 0.01 -0.04 1.90 2.10 2nprA6 ARG 30 HB3 0.16 -0.03 -0.03 -0.04 1.80 1.85 2nprA6 ARG 30 HG2 0.17 -0.05 -0.27 -0.04 1.67 1.48 2nprA6 ARG 30 HG3 0.10 0.07 -0.01 -0.04 1.67 1.78 2nprA6 ARG 30 HD2 -0.03 -0.17 -0.77 -0.04 3.22 2.21 2nprA6 ARG 30 HD3 -0.06 -0.04 -0.27 -0.04 3.22 2.81 2nprA6 CYS 31 H 0.12 0.22 0.20 -0.55 8.50 8.50 2nprA6 CYS 31 HA 0.11 0.03 1.05 -0.75 4.58 5.02 2nprA6 CYS 31 HB2 0.15 -0.11 -0.02 -0.04 2.97 2.95 2nprA6 CYS 31 HB3 0.18 0.40 -0.05 -0.04 2.97 3.46 2nprA6 LEU 32 H 0.10 0.28 0.13 -0.55 8.37 8.33 2nprA6 LEU 32 HA 0.11 0.04 0.44 -0.75 4.35 4.19 2nprA6 LEU 32 HB2 0.06 0.08 0.04 -0.04 1.64 1.78 2nprA6 LEU 32 HB3 0.06 -0.15 0.16 -0.04 1.64 1.66 2nprA6 LEU 32 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 2nprA6 LEU 32 HD13 -0.13 0.04 -0.18 -0.04 0.93 0.62 2nprA6 LEU 32 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2nprA6 LEU 33 H 0.09 0.04 0.21 -0.55 8.37 8.17 2nprA6 LEU 33 HA 0.08 0.32 0.65 -0.75 4.35 4.64 2nprA6 LEU 33 HB2 0.08 -0.07 0.23 -0.04 1.64 1.83 2nprA6 LEU 33 HB3 0.07 -0.09 0.13 -0.04 1.64 1.70 2nprA6 LEU 33 HG 0.05 0.17 0.17 -0.04 1.64 1.98 2nprA6 LEU 33 HD13 0.05 -0.05 -0.08 -0.04 0.93 0.81 2nprA6 LEU 33 HD23 0.04 -0.01 0.08 -0.04 0.89 0.96 2nprA6 THR 34 H 0.10 0.03 0.03 -0.55 8.28 7.90 2nprA6 THR 34 HA 0.08 -0.00 0.54 -0.75 4.39 4.25 2nprA6 THR 34 HB 0.15 0.03 0.05 -0.04 4.32 4.51 2nprA6 THR 34 HG23 0.11 -0.03 0.17 -0.04 1.22 1.43 2nprA6 PHE 35 H 0.22 0.18 -1.00 -0.55 8.34 7.19 2nprA6 PHE 35 HA 0.02 0.27 0.90 -0.75 4.62 5.05 2nprA6 PHE 35 HB2 0.02 -0.21 -0.07 -0.04 3.15 2.86 2nprA6 PHE 35 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 2nprA6 PHE 35 HD2 0.02 -0.08 -0.28 -0.04 7.28 6.89 2nprA6 PHE 35 HE2 0.01 0.04 -0.21 -0.04 7.38 7.17 2nprA6 PHE 35 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.15 2nprA6 LYS 36 H -0.24 0.61 0.19 -0.55 8.42 8.43 2nprA6 LYS 36 HA 0.05 0.21 0.92 -0.75 4.32 4.74 2nprA6 LYS 36 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.76 2nprA6 LYS 36 HB3 -0.01 0.01 -0.15 -0.04 1.79 1.60 2nprA6 LYS 36 HG2 -0.10 0.03 -0.09 -0.04 1.46 1.26 2nprA6 LYS 36 HG3 -0.16 -0.04 0.25 -0.04 1.46 1.47 2nprA6 LYS 36 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 2nprA6 LYS 36 HD3 -0.03 -0.01 -0.14 -0.04 1.68 1.47 2nprA6 LYS 36 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2nprA6 LYS 36 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.91 2nprA6 GLU 37 H 0.07 0.20 0.09 -0.55 8.60 8.41 2nprA6 GLU 37 HA 0.06 0.28 0.74 -0.75 4.29 4.62 2nprA6 GLU 37 HB2 0.12 -0.00 0.04 -0.04 2.09 2.20 2nprA6 GLU 37 HB3 0.10 -0.07 -0.06 -0.04 1.99 1.92 2nprA6 GLU 37 HG2 0.12 -0.00 -1.04 -0.04 2.34 1.38 2nprA6 GLU 37 HG3 0.18 0.01 -0.30 -0.04 2.34 2.18 2nprA6 GLU 38 H 0.02 0.71 0.26 -0.55 8.60 9.05 2nprA6 GLU 38 HA 0.02 0.13 0.94 -0.75 4.29 4.62 2nprA6 GLU 38 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2nprA6 GLU 38 HB3 0.00 -0.01 0.09 -0.04 1.99 2.04 2nprA6 GLU 38 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 2nprA6 GLU 38 HG3 -0.00 -0.01 -0.29 -0.04 2.34 2.00 2nprA6 GLY 39 H 0.04 0.18 0.09 -0.55 8.43 8.20 2nprA6 GLY 39 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 2nprA6 GLY 39 HA3 0.03 0.22 0.82 -0.51 4.01 4.57 2nprA6 GLY 40 H 0.08 0.05 -0.11 -0.55 8.43 7.90 2nprA6 GLY 40 HA2 0.17 0.02 0.26 -0.51 4.01 3.95 2nprA6 GLY 40 HA3 0.09 0.18 0.62 -0.51 4.01 4.39 2nprA6 LYS 41 H 0.05 0.06 -0.77 -0.55 8.42 7.21 2nprA6 LYS 41 HA 0.06 0.18 0.80 -0.75 4.32 4.61 2nprA6 LYS 41 HB2 0.03 0.04 -0.13 -0.04 1.87 1.78 2nprA6 LYS 41 HB3 0.02 0.03 -0.13 -0.04 1.79 1.67 2nprA6 LYS 41 HG2 0.03 0.02 0.00 -0.04 1.46 1.47 2nprA6 LYS 41 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 2nprA6 LYS 41 HD2 0.01 0.00 -0.05 -0.04 1.69 1.62 2nprA6 LYS 41 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2nprA6 LYS 41 HE2 0.02 0.03 -0.14 -0.04 2.99 2.86 2nprA6 LYS 41 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 2nprA6 CYS 42 H 0.12 0.18 0.10 -0.55 8.50 8.35 2nprA6 CYS 42 HA 0.03 0.29 0.91 -0.75 4.58 5.06 2nprA6 CYS 42 HB2 0.22 -0.03 -0.15 -0.04 2.97 2.97 2nprA6 CYS 42 HB3 0.61 0.09 -0.16 -0.04 2.97 3.47 2nprA6 VAL 43 H -0.33 0.51 0.27 -0.55 8.24 8.14 2nprA6 VAL 43 HA -0.54 0.16 0.83 -0.75 4.13 3.83 2nprA6 VAL 43 HB -0.19 0.01 0.11 -0.04 2.12 2.01 2nprA6 VAL 43 HG13 -0.08 0.02 -0.33 -0.04 0.97 0.54 2nprA6 VAL 43 HG23 -0.19 0.07 -0.10 -0.04 0.95 0.70 2nprA6 PRO 44 HA -0.30 0.10 0.49 -0.51 4.44 4.23 2nprA6 PRO 44 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.20 2nprA6 PRO 44 HB3 0.05 -0.00 0.12 -0.04 2.02 2.15 2nprA6 PRO 44 HG2 -0.08 0.04 0.11 -0.04 2.03 2.05 2nprA6 PRO 44 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2nprA6 PRO 44 HD2 -0.21 0.10 0.25 -0.04 3.68 3.79 2nprA6 PRO 44 HD3 -0.16 0.13 0.18 -0.04 3.65 3.77 2nprA6 ALA 45 H -0.03 0.80 0.43 -0.55 8.40 9.05 2nprA6 ALA 45 HA -0.07 0.19 0.89 -0.75 4.34 4.59 2nprA6 ALA 45 HB3 -0.01 0.01 -0.21 -0.04 1.41 1.15 2nprA6 SER 46 H 0.03 0.19 0.21 -0.55 8.46 8.34 2nprA6 SER 46 HA 0.03 0.02 0.46 -0.75 4.49 4.24 2nprA6 SER 46 HB2 0.01 -0.07 -0.42 -0.04 3.95 3.43 2nprA6 SER 46 HB3 0.00 0.13 0.37 -0.04 3.93 4.40 2nprA6 ASN 47 H -0.00 0.84 0.06 -0.55 8.53 8.89 2nprA6 ASN 47 HA 0.01 0.12 0.45 -0.75 4.76 4.58 2nprA6 ASN 47 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 2nprA6 ASN 47 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.76 2nprA6 ASN 47 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2nprA6 ASN 47 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2nprA6 VAL 48 H 0.01 -0.06 -0.98 -0.55 8.24 6.67 2nprA6 VAL 48 HA 0.00 -0.05 0.34 -0.75 4.13 3.67 2nprA6 VAL 48 HB 0.01 -0.09 -0.09 -0.04 2.12 1.90 2nprA6 VAL 48 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 2nprA6 VAL 48 HG23 0.02 -0.02 -0.39 -0.04 0.95 0.52 2nprA6 THR 49 H 0.01 0.13 0.18 -0.55 8.28 8.04 2nprA6 THR 49 HA 0.01 0.19 0.57 -0.75 4.39 4.42 2nprA6 THR 49 HB 0.01 -0.15 -0.02 -0.04 4.32 4.12 2nprA6 THR 49 HG23 0.01 0.08 -0.34 -0.04 1.22 0.93 2nprA6 CYS 50 H 0.01 0.19 -0.09 -0.55 8.50 8.06 2nprA6 CYS 50 HA 0.00 -0.04 0.12 -0.75 4.58 3.91 2nprA6 CYS 50 HB2 0.00 -0.08 -0.40 -0.04 2.97 2.45 2nprA6 CYS 50 HB3 0.00 -0.08 -0.09 -0.04 2.97 2.76 2nprA6 LYS 51 H 0.00 0.00 -0.38 -0.55 8.42 7.49 2nprA6 LYS 51 HA -0.00 0.02 0.31 -0.75 4.32 3.90 2nprA6 LYS 51 HB2 0.00 -0.08 -0.02 -0.04 1.87 1.73 2nprA6 LYS 51 HB3 -0.00 0.05 -0.08 -0.04 1.79 1.72 2nprA6 LYS 51 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 2nprA6 LYS 51 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 2nprA6 LYS 51 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 2nprA6 LYS 51 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2nprA6 LYS 51 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2nprA6 LYS 51 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2nprA6 ASP 52 H 0.00 0.27 -0.51 -0.55 8.40 7.62 2nprA6 ASP 52 HA -0.00 0.12 0.60 -0.75 4.63 4.59 2nprA6 ASP 52 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 2nprA6 ASP 52 HB3 0.00 -0.09 0.18 -0.04 2.70 2.76 2nprA6 ASN 53 H 0.00 0.10 0.07 -0.55 8.53 8.15 2nprA6 ASN 53 HA 0.00 0.18 0.68 -0.75 4.76 4.86 2nprA6 ASN 53 HB2 0.00 -0.02 0.12 -0.04 2.88 2.95 2nprA6 ASN 53 HB3 0.01 0.01 0.05 -0.04 2.79 2.81 2nprA6 ASN 53 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 2nprA6 ASN 53 HD22 0.00 0.01 -0.00 -0.04 7.74 7.70 2nprA6 ASN 54 H 0.00 0.34 0.06 -0.55 8.53 8.38 2nprA6 ASN 54 HA 0.00 0.07 0.12 -0.75 4.76 4.19 2nprA6 ASN 54 HB2 0.00 0.02 -0.48 -0.04 2.88 2.38 2nprA6 ASN 54 HB3 0.01 -0.23 -0.17 -0.04 2.79 2.35 2nprA6 ASN 54 HD21 -0.00 -0.09 -0.31 -0.04 7.03 6.58 2nprA6 ASN 54 HD22 -0.01 0.35 -0.52 -0.04 7.74 7.52 2nprA6 GLY 55 H 0.01 0.23 -1.30 -0.55 8.43 6.82 2nprA6 GLY 55 HA2 0.01 -0.09 -0.28 -0.51 4.01 3.15 2nprA6 GLY 55 HA3 0.02 -0.06 -0.02 -0.51 4.01 3.43 2nprA6 GLY 56 H 0.02 0.86 -0.58 -0.55 8.43 8.19 2nprA6 GLY 56 HA2 0.05 -0.05 0.26 -0.51 4.01 3.76 2nprA6 GLY 56 HA3 0.05 0.15 0.76 -0.51 4.01 4.46 2nprA6 CYS 57 H 0.02 0.26 -0.19 -0.55 8.50 8.04 2nprA6 CYS 57 HA 0.04 0.06 0.46 -0.75 4.58 4.39 2nprA6 CYS 57 HB2 0.02 0.25 -0.12 -0.04 2.97 3.08 2nprA6 CYS 57 HB3 0.00 -0.05 -0.05 -0.04 2.97 2.84 2nprA6 ALA 58 H -0.01 0.16 -0.10 -0.55 8.40 7.90 2nprA6 ALA 58 HA -0.00 0.29 0.91 -0.75 4.34 4.78 2nprA6 ALA 58 HB3 -0.03 0.09 0.00 -0.04 1.41 1.43 2nprA6 PRO 59 HA -0.03 0.10 0.36 -0.51 4.44 4.36 2nprA6 PRO 59 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 2nprA6 PRO 59 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2nprA6 PRO 59 HG2 -0.04 0.05 0.09 -0.04 2.03 2.08 2nprA6 PRO 59 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2nprA6 PRO 59 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 2nprA6 PRO 59 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 2nprA6 GLU 60 H -0.07 0.02 -0.61 -0.55 8.60 7.40 2nprA6 GLU 60 HA -0.06 0.14 0.57 -0.75 4.29 4.19 2nprA6 GLU 60 HB2 -0.12 -0.03 0.03 -0.04 2.09 1.92 2nprA6 GLU 60 HB3 -0.12 -0.05 -0.05 -0.04 1.99 1.72 2nprA6 GLU 60 HG2 -0.10 -0.01 0.06 -0.04 2.34 2.25 2nprA6 GLU 60 HG3 -0.07 0.05 0.04 -0.04 2.34 2.31 2nprA6 ALA 61 H -0.05 0.56 -0.26 -0.55 8.40 8.11 2nprA6 ALA 61 HA -0.05 0.07 0.81 -0.75 4.34 4.42 2nprA6 ALA 61 HB3 -0.04 -0.03 -0.13 -0.04 1.41 1.17 2nprA6 GLU 62 H -0.03 0.32 0.15 -0.55 8.60 8.50 2nprA6 GLU 62 HA -0.02 0.14 0.64 -0.75 4.29 4.30 2nprA6 GLU 62 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 2nprA6 GLU 62 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2nprA6 GLU 62 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2nprA6 GLU 62 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.14 2nprA6 CYS 63 H -0.01 0.17 0.12 -0.55 8.50 8.24 2nprA6 CYS 63 HA -0.00 0.23 0.67 -0.75 4.58 4.73 2nprA6 CYS 63 HB2 0.00 -0.16 -0.14 -0.04 2.97 2.63 2nprA6 CYS 63 HB3 -0.00 -0.01 -0.14 -0.04 2.97 2.78 2nprA6 LYS 64 H 0.00 0.80 0.24 -0.55 8.42 8.90 2nprA6 LYS 64 HA -0.00 0.14 0.92 -0.75 4.32 4.62 2nprA6 LYS 64 HB2 -0.00 0.20 0.11 -0.04 1.87 2.14 2nprA6 LYS 64 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.70 2nprA6 LYS 64 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 2nprA6 LYS 64 HG3 -0.00 -0.01 -0.20 -0.04 1.46 1.20 2nprA6 LYS 64 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2nprA6 LYS 64 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 2nprA6 LYS 64 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2nprA6 LYS 64 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2nprA6 MET 65 H 0.00 0.19 0.14 -0.55 8.47 8.25 2nprA6 MET 65 HA 0.01 0.17 0.67 -0.75 4.52 4.61 2nprA6 MET 65 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2nprA6 MET 65 HB3 0.00 0.10 -0.08 -0.04 2.03 2.02 2nprA6 MET 65 HG2 0.01 -0.03 -0.22 -0.04 2.63 2.35 2nprA6 MET 65 HG3 0.00 -0.06 -0.11 -0.04 2.56 2.35 2nprA6 MET 65 HE3 0.01 0.01 -0.32 -0.04 2.10 1.76 2nprA6 THR 66 H 0.01 0.26 0.12 -0.55 8.28 8.11 2nprA6 THR 66 HA 0.00 0.24 0.78 -0.75 4.39 4.67 2nprA6 THR 66 HB 0.01 0.15 0.05 -0.04 4.32 4.49 2nprA6 THR 66 HG23 0.01 0.06 0.04 -0.04 1.22 1.28 2nprA6 ASP 67 H 0.00 0.21 0.16 -0.55 8.40 8.23 2nprA6 ASP 67 HA 0.00 0.13 0.41 -0.75 4.63 4.42 2nprA6 ASP 67 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 2nprA6 ASP 67 HB3 0.00 0.06 0.12 -0.04 2.70 2.84 2nprA6 SER 68 H 0.01 -0.03 -0.50 -0.55 8.46 7.38 2nprA6 SER 68 HA 0.01 0.23 0.67 -0.75 4.49 4.64 2nprA6 SER 68 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 2nprA6 SER 68 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.88 2nprA6 ASN 69 H 0.01 0.38 -0.50 -0.55 8.53 7.87 2nprA6 ASN 69 HA 0.01 0.01 0.23 -0.75 4.76 4.25 2nprA6 ASN 69 HB2 0.01 0.11 -0.75 -0.04 2.88 2.20 2nprA6 ASN 69 HB3 0.01 0.02 0.19 -0.04 2.79 2.97 2nprA6 ASN 69 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.93 2nprA6 ASN 69 HD22 0.00 0.02 -0.13 -0.04 7.74 7.60 2nprA6 LYS 70 H 0.01 -0.11 -0.39 -0.55 8.42 7.38 2nprA6 LYS 70 HA 0.01 0.26 0.74 -0.75 4.32 4.59 2nprA6 LYS 70 HB2 0.01 -0.08 -0.07 -0.04 1.87 1.69 2nprA6 LYS 70 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2nprA6 LYS 70 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.36 2nprA6 LYS 70 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 2nprA6 LYS 70 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2nprA6 LYS 70 HD3 0.02 0.13 0.00 -0.04 1.68 1.79 2nprA6 LYS 70 HE2 0.01 0.05 -0.56 -0.04 2.99 2.45 2nprA6 LYS 70 HE3 0.01 -0.15 -0.09 -0.04 2.99 2.73 2nprA6 ILE 71 H 0.01 0.33 0.16 -0.55 8.25 8.20 2nprA6 ILE 71 HA 0.01 0.10 0.51 -0.75 4.18 4.04 2nprA6 ILE 71 HB 0.01 -0.27 0.18 -0.04 1.89 1.78 2nprA6 ILE 71 HG12 0.01 -0.14 -0.34 -0.04 1.49 0.98 2nprA6 ILE 71 HG13 0.01 0.19 -0.47 -0.04 1.21 0.90 2nprA6 ILE 71 HG23 0.02 0.17 0.22 -0.04 0.93 1.30 2nprA6 ILE 71 HD13 0.01 0.01 -0.29 -0.04 0.88 0.56 2nprA6 VAL 72 H 0.01 1.23 0.53 -0.55 8.24 9.46 2nprA6 VAL 72 HA 0.01 0.12 0.76 -0.75 4.13 4.28 2nprA6 VAL 72 HB 0.00 -0.06 0.11 -0.04 2.12 2.14 2nprA6 VAL 72 HG13 0.01 0.00 -0.05 -0.04 0.97 0.88 2nprA6 VAL 72 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 2nprA6 CYS 73 H 0.01 0.21 0.15 -0.55 8.50 8.33 2nprA6 CYS 73 HA -0.00 0.40 1.04 -0.75 4.58 5.26 2nprA6 CYS 73 HB2 0.01 0.02 -0.22 -0.04 2.97 2.75 2nprA6 CYS 73 HB3 0.01 0.10 0.04 -0.04 2.97 3.08 2nprA6 LYS 74 H -0.02 0.36 0.15 -0.55 8.42 8.36 2nprA6 LYS 74 HA -0.02 0.14 0.76 -0.75 4.32 4.44 2nprA6 LYS 74 HB2 -0.01 0.07 -0.15 -0.04 1.87 1.74 2nprA6 LYS 74 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2nprA6 LYS 74 HG2 -0.02 -0.06 -0.18 -0.04 1.46 1.16 2nprA6 LYS 74 HG3 -0.03 0.08 -0.29 -0.04 1.46 1.17 2nprA6 LYS 74 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2nprA6 LYS 74 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 2nprA6 LYS 74 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2nprA6 LYS 74 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2nprA6 CYS 75 H -0.05 0.18 0.06 -0.55 8.50 8.15 2nprA6 CYS 75 HA -0.05 0.15 0.87 -0.75 4.58 4.80 2nprA6 CYS 75 HB2 -0.08 -0.03 -0.01 -0.04 2.97 2.81 2nprA6 CYS 75 HB3 -0.10 -0.03 -0.07 -0.04 2.97 2.74 2nprA6 THR 76 H -0.05 0.26 0.12 -0.55 8.28 8.06 2nprA6 THR 76 HA -0.05 0.25 0.68 -0.75 4.39 4.52 2nprA6 THR 76 HB -0.03 0.10 -0.17 -0.04 4.32 4.18 2nprA6 THR 76 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 2nprA6 LYS 77 H -0.06 0.15 -0.08 -0.55 8.42 7.87 2nprA6 LYS 77 HA -0.04 0.06 0.41 -0.75 4.32 4.01 2nprA6 LYS 77 HB2 -0.07 0.01 0.17 -0.04 1.87 1.95 2nprA6 LYS 77 HB3 -0.07 0.07 0.18 -0.04 1.79 1.94 2nprA6 LYS 77 HG2 -0.05 -0.00 0.08 -0.04 1.46 1.44 2nprA6 LYS 77 HG3 -0.04 0.01 0.07 -0.04 1.46 1.47 2nprA6 LYS 77 HD2 -0.05 0.04 0.09 -0.04 1.69 1.73 2nprA6 LYS 77 HD3 -0.05 -0.01 0.07 -0.04 1.68 1.65 2nprA6 LYS 77 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 2nprA6 LYS 77 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2nprA6 GLU 78 H -0.03 0.89 0.14 -0.55 8.60 9.05 2nprA6 GLU 78 HA -0.02 -0.05 0.38 -0.75 4.29 3.85 2nprA6 GLU 78 HB2 -0.03 -0.06 -0.62 -0.04 2.09 1.34 2nprA6 GLU 78 HB3 -0.03 0.06 0.19 -0.04 1.99 2.17 2nprA6 GLU 78 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2nprA6 GLU 78 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 2nprA6 GLY 79 H -0.03 0.09 0.05 -0.55 8.43 8.00 2nprA6 GLY 79 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 2nprA6 GLY 79 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 2nprA6 SER 80 H -0.04 -0.12 -0.68 -0.55 8.46 7.06 2nprA6 SER 80 HA -0.09 0.22 0.35 -0.75 4.49 4.21 2nprA6 SER 80 HB2 -0.06 -0.07 -0.57 -0.04 3.95 3.21 2nprA6 SER 80 HB3 -0.07 0.11 -0.55 -0.04 3.93 3.37 2nprA6 GLU 81 H -0.12 0.11 -0.30 -0.55 8.60 7.74 2nprA6 GLU 81 HA -0.06 0.27 0.86 -0.75 4.29 4.60 2nprA6 GLU 81 HB2 -0.05 0.05 0.06 -0.04 2.09 2.10 2nprA6 GLU 81 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.91 2nprA6 GLU 81 HG2 -0.03 0.09 -0.44 -0.04 2.34 1.93 2nprA6 GLU 81 HG3 -0.00 -0.03 -0.09 -0.04 2.34 2.18 2nprA6 PRO 82 HA -0.15 -0.04 0.26 -0.51 4.44 4.00 2nprA6 PRO 82 HB2 -0.08 0.10 -0.20 -0.04 2.28 2.06 2nprA6 PRO 82 HB3 -0.08 -0.07 0.04 -0.04 2.02 1.87 2nprA6 PRO 82 HG2 -0.05 0.07 0.07 -0.04 2.03 2.07 2nprA6 PRO 82 HG3 -0.05 -0.14 0.13 -0.04 2.03 1.93 2nprA6 PRO 82 HD2 -0.06 0.16 0.21 -0.04 3.68 3.95 2nprA6 PRO 82 HD3 -0.08 0.42 -0.02 -0.04 3.65 3.93 2nprA6 LEU 83 H -0.25 0.12 0.00 -0.55 8.37 7.70 2nprA6 LEU 83 HA -0.58 0.17 0.81 -0.75 4.35 4.01 2nprA6 LEU 83 HB2 -0.35 0.47 0.27 -0.04 1.64 1.98 2nprA6 LEU 83 HB3 -2.22 -0.09 0.02 -0.04 1.64 -0.68 2nprA6 LEU 83 HG 0.03 0.00 -0.02 -0.04 1.64 1.60 2nprA6 LEU 83 HD13 -0.32 -0.01 0.03 -0.04 0.93 0.59 2nprA6 LEU 83 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 2nprA6 PHE 84 H -0.29 0.24 0.08 -0.55 8.34 7.82 2nprA6 PHE 84 HA 0.04 0.06 0.36 -0.75 4.62 4.33 2nprA6 PHE 84 HB2 0.04 0.03 0.04 -0.04 3.15 3.21 2nprA6 PHE 84 HB3 0.04 0.04 0.04 -0.04 3.06 3.14 2nprA6 PHE 84 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.25 2nprA6 PHE 84 HE2 0.09 0.04 -0.10 -0.04 7.38 7.37 2nprA6 PHE 84 HZ 0.15 0.08 -0.10 -0.04 7.32 7.41 2nprA6 GLU 85 H 0.43 0.30 0.55 -0.55 8.60 9.34 2nprA6 GLU 85 HA 0.11 0.14 0.69 -0.75 4.29 4.47 2nprA6 GLU 85 HB2 0.31 -0.01 0.19 -0.04 2.09 2.54 2nprA6 GLU 85 HB3 0.14 0.11 0.03 -0.04 1.99 2.23 2nprA6 GLU 85 HG2 0.13 -0.19 0.16 -0.04 2.34 2.40 2nprA6 GLU 85 HG3 0.10 0.13 0.11 -0.04 2.34 2.65 2nprA6 GLY 86 H -0.04 0.67 -0.01 -0.55 8.43 8.50 2nprA6 GLY 86 HA2 -0.08 -0.16 0.15 -0.51 4.01 3.41 2nprA6 GLY 86 HA3 -0.02 0.26 0.58 -0.51 4.01 4.32 2nprA6 VAL 87 H 0.08 0.18 -0.36 -0.55 8.24 7.59 2nprA6 VAL 87 HA 0.04 -0.01 -0.59 -0.75 4.13 2.82 2nprA6 VAL 87 HB 0.14 -0.01 0.07 -0.04 2.12 2.28 2nprA6 VAL 87 HG13 0.16 -0.07 -0.11 -0.04 0.97 0.91 2nprA6 VAL 87 HG23 0.08 0.04 -0.08 -0.04 0.95 0.94 2nprA6 PHE 88 H 0.03 -0.16 -1.18 -0.55 8.34 6.48 2nprA6 PHE 88 HA -0.13 0.12 0.48 -0.75 4.62 4.34 2nprA6 PHE 88 HB2 -0.05 0.14 -0.43 -0.04 3.15 2.78 2nprA6 PHE 88 HB3 -0.12 -0.08 -0.05 -0.04 3.06 2.78 2nprA6 PHE 88 HD2 -0.38 0.01 -0.13 -0.04 7.28 6.74 2nprA6 PHE 88 HE2 -1.45 -0.01 -0.19 -0.04 7.38 5.69 2nprA6 PHE 88 HZ -0.19 -0.03 -0.30 -0.04 7.32 6.75 2nprA6 CYS 89 H -0.38 0.20 -0.06 -0.55 8.50 7.72 2nprA6 CYS 89 HA -0.24 0.39 0.72 -0.75 4.58 4.70 2nprA6 CYS 89 HB2 -0.15 0.02 -0.54 -0.04 2.97 2.25 2nprA6 CYS 89 HB3 -0.15 -0.07 -0.15 -0.04 2.97 2.56 2nprA6 SER 90 H -0.23 0.65 0.10 -0.55 8.46 8.44 2nprA6 SER 90 HA -0.22 0.20 0.50 -0.75 4.49 4.22 2nprA6 SER 90 HB2 -0.74 -0.04 -0.53 -0.04 3.95 2.59 2nprA6 SER 90 HB3 -0.23 0.05 -0.04 -0.04 3.93 3.66