============================================================================= 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 -4.503 -10.625 -1.730 -99.200 -91.000 TYR 20 0.840 -4.341 -6.799 0.844 -99.200 -91.000 TYR 22 0.840 -3.296 -11.480 5.181 -99.200 -91.000 TRP 29 1.040 -10.256 1.725 5.905 -99.200 -91.000 TRP6 29 1.020 -10.745 -0.494 6.669 -99.200 -91.000 PHE 35 1.000 -6.430 12.783 -1.184 -99.200 -91.000 PHE 84 1.000 -3.299 0.460 -4.510 -99.200 -91.000 PHE 88 1.000 -1.434 -4.553 0.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nprA8 THR 1 HA -0.02 -0.07 0.15 -0.75 4.39 3.70 2nprA8 THR 1 HB -0.02 0.01 0.11 -0.04 4.32 4.38 2nprA8 THR 1 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 2nprA8 MET 2 H -0.03 0.01 0.12 -0.55 8.47 8.03 2nprA8 MET 2 HA -0.03 0.24 0.87 -0.75 4.52 4.85 2nprA8 MET 2 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.07 2nprA8 MET 2 HB3 -0.04 0.02 -0.11 -0.04 2.03 1.86 2nprA8 MET 2 HG2 -0.03 0.04 0.06 -0.04 2.63 2.65 2nprA8 MET 2 HG3 -0.03 0.03 -0.15 -0.04 2.56 2.37 2nprA8 MET 2 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 2nprA8 SER 3 H -0.03 -0.07 0.09 -0.55 8.46 7.90 2nprA8 SER 3 HA -0.03 -0.05 0.34 -0.75 4.49 4.00 2nprA8 SER 3 HB2 -0.03 -0.05 -0.36 -0.04 3.95 3.48 2nprA8 SER 3 HB3 -0.04 0.31 0.34 -0.04 3.93 4.50 2nprA8 SER 4 H -0.05 0.04 -0.08 -0.55 8.46 7.82 2nprA8 SER 4 HA -0.07 0.13 0.63 -0.75 4.49 4.44 2nprA8 SER 4 HB2 -0.06 -0.10 -0.33 -0.04 3.95 3.42 2nprA8 SER 4 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 2nprA8 GLU 5 H -0.05 0.16 0.04 -0.55 8.60 8.21 2nprA8 GLU 5 HA -0.16 0.13 0.46 -0.75 4.29 3.97 2nprA8 GLU 5 HB2 -0.12 0.05 0.13 -0.04 2.09 2.11 2nprA8 GLU 5 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.97 2nprA8 GLU 5 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2nprA8 GLU 5 HG3 0.02 -0.15 0.01 -0.04 2.34 2.18 2nprA8 HIS 6 H -0.07 -0.12 -0.50 -0.55 8.41 7.18 2nprA8 HIS 6 HA -0.33 0.23 0.40 -0.75 4.63 4.17 2nprA8 HIS 6 HB2 0.06 -0.13 -0.41 -0.04 3.26 2.73 2nprA8 HIS 6 HB3 0.14 -0.06 -0.10 -0.04 3.20 3.13 2nprA8 HIS 6 HD2 0.13 -0.07 -0.06 -0.04 6.97 6.93 2nprA8 HIS 6 HE1 -0.13 -0.14 0.04 -0.04 7.75 7.48 2nprA8 THR 7 H -0.02 -0.11 0.08 -0.55 8.28 7.68 2nprA8 THR 7 HA -0.13 0.16 0.66 -0.75 4.39 4.33 2nprA8 THR 7 HB -0.10 0.19 0.10 -0.04 4.32 4.48 2nprA8 THR 7 HG23 -0.11 0.07 0.16 -0.04 1.22 1.29 2nprA8 CYS 8 H -0.22 0.27 -0.23 -0.55 8.50 7.77 2nprA8 CYS 8 HA -0.20 0.04 0.18 -0.75 4.58 3.84 2nprA8 CYS 8 HB2 -0.31 -0.07 -0.01 -0.04 2.97 2.54 2nprA8 CYS 8 HB3 -0.35 -0.04 -0.14 -0.04 2.97 2.40 2nprA8 ILE 9 H -0.12 0.05 0.13 -0.55 8.25 7.76 2nprA8 ILE 9 HA -0.09 0.27 0.78 -0.75 4.18 4.39 2nprA8 ILE 9 HB -0.06 0.02 0.04 -0.04 1.89 1.85 2nprA8 ILE 9 HG12 -0.05 0.05 0.00 -0.04 1.49 1.45 2nprA8 ILE 9 HG13 -0.06 -0.28 0.11 -0.04 1.21 0.94 2nprA8 ILE 9 HG23 -0.08 0.05 -0.10 -0.04 0.93 0.76 2nprA8 ILE 9 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.63 2nprA8 ASP 10 H -0.09 -0.07 -0.03 -0.55 8.40 7.66 2nprA8 ASP 10 HA -0.06 0.17 0.44 -0.75 4.63 4.42 2nprA8 ASP 10 HB2 -0.04 0.07 -0.46 -0.04 2.71 2.25 2nprA8 ASP 10 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.67 2nprA8 THR 11 H -0.16 0.11 -0.06 -0.55 8.28 7.62 2nprA8 THR 11 HA 0.01 0.17 0.72 -0.75 4.39 4.54 2nprA8 THR 11 HB -0.44 -0.08 0.00 -0.04 4.32 3.77 2nprA8 THR 11 HG23 -1.29 -0.02 -0.26 -0.04 1.22 -0.39 2nprA8 ASN 12 H 0.28 0.11 0.08 -0.55 8.53 8.45 2nprA8 ASN 12 HA 0.07 0.05 0.44 -0.75 4.76 4.57 2nprA8 ASN 12 HB2 0.29 -0.04 0.18 -0.04 2.88 3.27 2nprA8 ASN 12 HB3 0.33 0.04 0.11 -0.04 2.79 3.23 2nprA8 ASN 12 HD21 0.11 -0.02 0.02 -0.04 7.03 7.10 2nprA8 ASN 12 HD22 0.07 -0.00 -0.01 -0.04 7.74 7.76 2nprA8 VAL 13 H -0.01 0.18 0.05 -0.55 8.24 7.92 2nprA8 VAL 13 HA 0.07 0.19 0.70 -0.75 4.13 4.34 2nprA8 VAL 13 HB -0.41 -0.01 -0.29 -0.04 2.12 1.37 2nprA8 VAL 13 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.66 2nprA8 VAL 13 HG23 -0.12 -0.02 -0.29 -0.04 0.95 0.48 2nprA8 PRO 14 HA 0.03 -0.04 0.39 -0.51 4.44 4.31 2nprA8 PRO 14 HB2 0.10 0.12 0.04 -0.04 2.28 2.50 2nprA8 PRO 14 HB3 0.07 -0.03 0.12 -0.04 2.02 2.13 2nprA8 PRO 14 HG2 0.11 0.02 0.11 -0.04 2.03 2.23 2nprA8 PRO 14 HG3 0.08 -0.01 0.03 -0.04 2.03 2.09 2nprA8 PRO 14 HD2 0.15 0.20 0.18 -0.04 3.68 4.17 2nprA8 PRO 14 HD3 0.15 0.09 -0.09 -0.04 3.65 3.76 2nprA8 ASP 15 H 0.01 0.01 0.17 -0.55 8.40 8.05 2nprA8 ASP 15 HA -0.04 0.08 0.38 -0.75 4.63 4.29 2nprA8 ASP 15 HB2 -0.00 -0.02 0.19 -0.04 2.71 2.84 2nprA8 ASP 15 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2nprA8 ASN 16 H -0.09 0.09 0.17 -0.55 8.53 8.15 2nprA8 ASN 16 HA -0.26 -0.04 0.33 -0.75 4.76 4.03 2nprA8 ASN 16 HB2 0.01 0.36 0.01 -0.04 2.88 3.22 2nprA8 ASN 16 HB3 -1.07 -0.05 0.09 -0.04 2.79 1.72 2nprA8 ASN 16 HD21 0.19 0.07 -0.08 -0.04 7.03 7.17 2nprA8 ASN 16 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.61 2nprA8 ALA 17 H -0.06 0.09 -0.40 -0.55 8.40 7.48 2nprA8 ALA 17 HA 0.04 -0.13 0.84 -0.75 4.34 4.34 2nprA8 ALA 17 HB3 0.08 0.15 -0.04 -0.04 1.41 1.56 2nprA8 ALA 18 H 0.03 0.89 -0.02 -0.55 8.40 8.76 2nprA8 ALA 18 HA -0.26 0.18 0.85 -0.75 4.34 4.36 2nprA8 ALA 18 HB3 -0.28 -0.02 -0.19 -0.04 1.41 0.88 2nprA8 CYS 19 H -0.22 0.20 0.18 -0.55 8.50 8.11 2nprA8 CYS 19 HA -0.24 0.25 1.11 -0.75 4.58 4.95 2nprA8 CYS 19 HB2 -0.56 -0.01 0.06 -0.04 2.97 2.41 2nprA8 CYS 19 HB3 -0.44 0.09 -0.16 -0.04 2.97 2.42 2nprA8 TYR 20 H -0.12 0.70 0.32 -0.55 8.29 8.64 2nprA8 TYR 20 HA -0.23 0.17 1.02 -0.75 4.56 4.77 2nprA8 TYR 20 HB2 -0.76 -0.01 -0.23 -0.04 3.06 2.01 2nprA8 TYR 20 HB3 -0.49 -0.06 -0.03 -0.04 2.98 2.36 2nprA8 TYR 20 HD2 -0.21 -0.08 -0.32 -0.04 7.15 6.49 2nprA8 TYR 20 HE2 0.05 -0.08 -0.20 -0.04 6.85 6.58 2nprA8 ARG 21 H -0.79 1.32 0.33 -0.55 8.46 8.76 2nprA8 ARG 21 HA -0.08 0.07 0.78 -0.75 4.34 4.35 2nprA8 ARG 21 HB2 -0.15 -0.16 -0.07 -0.04 1.90 1.48 2nprA8 ARG 21 HB3 -0.24 0.12 -0.31 -0.04 1.80 1.32 2nprA8 ARG 21 HG2 -0.09 0.09 -0.51 -0.04 1.67 1.11 2nprA8 ARG 21 HG3 -0.03 0.22 -0.12 -0.04 1.67 1.70 2nprA8 ARG 21 HD2 -0.09 -0.20 -0.08 -0.04 3.22 2.81 2nprA8 ARG 21 HD3 -0.10 0.04 -0.17 -0.04 3.22 2.94 2nprA8 TYR 22 H 0.18 0.08 -0.19 -0.55 8.29 7.81 2nprA8 TYR 22 HA 0.16 0.19 0.52 -0.75 4.56 4.68 2nprA8 TYR 22 HB2 0.18 0.06 -0.02 -0.04 3.06 3.25 2nprA8 TYR 22 HB3 0.11 -0.18 -0.01 -0.04 2.98 2.85 2nprA8 TYR 22 HD2 0.27 -0.10 -0.01 -0.04 7.15 7.27 2nprA8 TYR 22 HE2 0.13 0.04 -0.01 -0.04 6.85 6.97 2nprA8 LEU 23 H -0.22 0.17 0.14 -0.55 8.37 7.91 2nprA8 LEU 23 HA -0.00 0.18 0.40 -0.75 4.35 4.18 2nprA8 LEU 23 HB2 0.14 -0.03 0.07 -0.04 1.64 1.78 2nprA8 LEU 23 HB3 0.03 0.05 0.09 -0.04 1.64 1.77 2nprA8 LEU 23 HG -0.13 -0.00 0.09 -0.04 1.64 1.55 2nprA8 LEU 23 HD13 -0.17 0.00 0.06 -0.04 0.93 0.78 2nprA8 LEU 23 HD23 -0.05 0.03 0.03 -0.04 0.89 0.86 2nprA8 ASP 24 H 0.40 -0.01 -0.30 -0.55 8.40 7.95 2nprA8 ASP 24 HA 0.10 0.15 0.43 -0.75 4.63 4.55 2nprA8 ASP 24 HB2 0.19 -0.09 0.07 -0.04 2.71 2.84 2nprA8 ASP 24 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 2nprA8 GLY 25 H 0.10 0.32 -0.90 -0.55 8.43 7.41 2nprA8 GLY 25 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 2nprA8 GLY 25 HA3 0.05 0.09 0.51 -0.51 4.01 4.15 2nprA8 THR 26 H 0.14 -0.15 -0.51 -0.55 8.28 7.21 2nprA8 THR 26 HA 0.11 0.13 0.33 -0.75 4.39 4.20 2nprA8 THR 26 HB 0.13 0.04 0.14 -0.04 4.32 4.58 2nprA8 THR 26 HG23 0.08 0.02 -0.09 -0.04 1.22 1.18 2nprA8 GLU 27 H 0.23 0.20 0.20 -0.55 8.60 8.69 2nprA8 GLU 27 HA 0.04 0.17 0.85 -0.75 4.29 4.60 2nprA8 GLU 27 HB2 0.50 -0.04 0.01 -0.04 2.09 2.53 2nprA8 GLU 27 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 2nprA8 GLU 27 HG2 0.03 -0.09 -0.08 -0.04 2.34 2.16 2nprA8 GLU 27 HG3 -0.02 0.11 0.04 -0.04 2.34 2.43 2nprA8 GLU 28 H -0.05 0.50 0.38 -0.55 8.60 8.88 2nprA8 GLU 28 HA 0.55 0.15 0.95 -0.75 4.29 5.18 2nprA8 GLU 28 HB2 0.30 0.07 -0.11 -0.04 2.09 2.31 2nprA8 GLU 28 HB3 0.11 -0.12 -0.02 -0.04 1.99 1.93 2nprA8 GLU 28 HG2 0.27 0.02 -0.02 -0.04 2.34 2.56 2nprA8 GLU 28 HG3 0.24 -0.02 -0.07 -0.04 2.34 2.45 2nprA8 TRP 29 H 0.69 0.17 0.17 -0.55 7.97 8.45 2nprA8 TRP 29 HA 0.03 0.17 0.96 -0.75 4.62 5.03 2nprA8 TRP 29 HB2 0.04 -0.07 0.20 -0.04 3.23 3.36 2nprA8 TRP 29 HB3 0.04 0.06 0.02 -0.04 3.23 3.31 2nprA8 TRP 29 HD1 0.03 0.07 0.08 -0.04 7.22 7.35 2nprA8 TRP 29 HE1 0.01 0.32 0.17 -0.04 10.20 10.66 2nprA8 TRP 29 HE3 0.04 -0.24 -0.26 -0.04 7.59 7.09 2nprA8 TRP 29 HZ2 0.01 -0.11 0.03 -0.04 7.44 7.33 2nprA8 TRP 29 HZ3 0.03 0.09 -0.44 -0.04 7.13 6.77 2nprA8 TRP 29 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 2nprA8 ARG 30 H 0.04 1.07 0.56 -0.55 8.46 9.58 2nprA8 ARG 30 HA 0.19 0.16 0.90 -0.75 4.34 4.84 2nprA8 ARG 30 HB2 0.19 -0.14 -0.19 -0.04 1.90 1.72 2nprA8 ARG 30 HB3 0.27 -0.03 -0.06 -0.04 1.80 1.94 2nprA8 ARG 30 HG2 0.13 0.09 -0.45 -0.04 1.67 1.39 2nprA8 ARG 30 HG3 0.05 -0.03 -0.51 -0.04 1.67 1.13 2nprA8 ARG 30 HD2 0.21 -0.02 -0.27 -0.04 3.22 3.09 2nprA8 ARG 30 HD3 -0.44 -0.02 -0.30 -0.04 3.22 2.41 2nprA8 CYS 31 H 0.18 0.22 0.19 -0.55 8.50 8.55 2nprA8 CYS 31 HA 0.14 0.08 1.02 -0.75 4.58 5.07 2nprA8 CYS 31 HB2 0.18 -0.03 -0.21 -0.04 2.97 2.87 2nprA8 CYS 31 HB3 0.17 0.05 0.01 -0.04 2.97 3.15 2nprA8 LEU 32 H 0.09 0.38 0.13 -0.55 8.37 8.43 2nprA8 LEU 32 HA 0.15 0.01 0.50 -0.75 4.35 4.25 2nprA8 LEU 32 HB2 -0.11 0.15 0.06 -0.04 1.64 1.69 2nprA8 LEU 32 HB3 -0.00 -0.11 0.15 -0.04 1.64 1.63 2nprA8 LEU 32 HG -0.02 -0.02 -0.34 -0.04 1.64 1.22 2nprA8 LEU 32 HD13 -0.19 0.00 -0.08 -0.04 0.93 0.63 2nprA8 LEU 32 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 2nprA8 LEU 33 H 0.06 0.04 0.15 -0.55 8.37 8.07 2nprA8 LEU 33 HA 0.09 0.22 0.73 -0.75 4.35 4.65 2nprA8 LEU 33 HB2 0.05 -0.05 0.19 -0.04 1.64 1.79 2nprA8 LEU 33 HB3 0.05 -0.00 0.09 -0.04 1.64 1.74 2nprA8 LEU 33 HG 0.05 0.16 0.10 -0.04 1.64 1.91 2nprA8 LEU 33 HD13 0.03 -0.04 0.11 -0.04 0.93 1.00 2nprA8 LEU 33 HD23 0.04 0.02 0.16 -0.04 0.89 1.07 2nprA8 THR 34 H 0.08 0.26 0.19 -0.55 8.28 8.25 2nprA8 THR 34 HA 0.09 -0.01 0.32 -0.75 4.39 4.04 2nprA8 THR 34 HB 0.10 0.19 -0.34 -0.04 4.32 4.23 2nprA8 THR 34 HG23 0.11 -0.02 0.12 -0.04 1.22 1.40 2nprA8 PHE 35 H 0.21 0.10 -0.81 -0.55 8.34 7.29 2nprA8 PHE 35 HA 0.03 0.18 0.83 -0.75 4.62 4.90 2nprA8 PHE 35 HB2 0.04 0.17 -0.37 -0.04 3.15 2.94 2nprA8 PHE 35 HB3 0.04 -0.05 -0.24 -0.04 3.06 2.77 2nprA8 PHE 35 HD2 0.03 0.04 -0.17 -0.04 7.28 7.15 2nprA8 PHE 35 HE2 0.02 0.08 -0.10 -0.04 7.38 7.33 2nprA8 PHE 35 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2nprA8 LYS 36 H -0.37 0.95 0.22 -0.55 8.42 8.66 2nprA8 LYS 36 HA 0.02 0.17 0.92 -0.75 4.32 4.67 2nprA8 LYS 36 HB2 -0.11 0.08 -0.02 -0.04 1.87 1.78 2nprA8 LYS 36 HB3 -0.06 0.01 -0.08 -0.04 1.79 1.62 2nprA8 LYS 36 HG2 0.00 0.02 -0.25 -0.04 1.46 1.19 2nprA8 LYS 36 HG3 -0.02 -0.08 -0.08 -0.04 1.46 1.24 2nprA8 LYS 36 HD2 0.01 0.02 0.09 -0.04 1.69 1.77 2nprA8 LYS 36 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2nprA8 LYS 36 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2nprA8 LYS 36 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.82 2nprA8 GLU 37 H 0.04 0.19 0.09 -0.55 8.60 8.38 2nprA8 GLU 37 HA 0.02 0.35 0.84 -0.75 4.29 4.75 2nprA8 GLU 37 HB2 0.11 -0.00 0.01 -0.04 2.09 2.16 2nprA8 GLU 37 HB3 0.09 -0.06 -0.06 -0.04 1.99 1.92 2nprA8 GLU 37 HG2 0.12 0.03 -0.97 -0.04 2.34 1.47 2nprA8 GLU 37 HG3 0.17 0.02 -0.29 -0.04 2.34 2.20 2nprA8 GLU 38 H -0.01 0.74 0.22 -0.55 8.60 9.01 2nprA8 GLU 38 HA -0.00 0.11 0.89 -0.75 4.29 4.54 2nprA8 GLU 38 HB2 -0.02 0.04 0.15 -0.04 2.09 2.21 2nprA8 GLU 38 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 2nprA8 GLU 38 HG2 -0.01 0.07 -0.20 -0.04 2.34 2.16 2nprA8 GLU 38 HG3 -0.02 -0.10 -0.82 -0.04 2.34 1.35 2nprA8 GLY 39 H -0.01 0.16 0.10 -0.55 8.43 8.13 2nprA8 GLY 39 HA2 -0.03 0.04 0.33 -0.51 4.01 3.83 2nprA8 GLY 39 HA3 -0.01 0.23 0.85 -0.51 4.01 4.57 2nprA8 GLY 40 H -0.00 0.03 -0.06 -0.55 8.43 7.84 2nprA8 GLY 40 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 2nprA8 GLY 40 HA3 -0.01 0.18 0.62 -0.51 4.01 4.30 2nprA8 LYS 41 H 0.04 0.04 -0.73 -0.55 8.42 7.21 2nprA8 LYS 41 HA 0.11 0.22 0.82 -0.75 4.32 4.71 2nprA8 LYS 41 HB2 0.02 0.02 -0.07 -0.04 1.87 1.80 2nprA8 LYS 41 HB3 0.05 0.04 -0.05 -0.04 1.79 1.78 2nprA8 LYS 41 HG2 0.07 0.07 -0.35 -0.04 1.46 1.21 2nprA8 LYS 41 HG3 0.03 0.10 -0.29 -0.04 1.46 1.26 2nprA8 LYS 41 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 2nprA8 LYS 41 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.61 2nprA8 LYS 41 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.93 2nprA8 LYS 41 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 2nprA8 CYS 42 H 0.14 0.24 0.08 -0.55 8.50 8.41 2nprA8 CYS 42 HA -0.03 0.29 0.91 -0.75 4.58 5.00 2nprA8 CYS 42 HB2 0.24 -0.02 -0.14 -0.04 2.97 3.01 2nprA8 CYS 42 HB3 0.65 0.10 -0.10 -0.04 2.97 3.58 2nprA8 VAL 43 H -0.45 0.70 0.32 -0.55 8.24 8.27 2nprA8 VAL 43 HA -0.72 0.19 0.90 -0.75 4.13 3.74 2nprA8 VAL 43 HB -0.22 0.02 0.12 -0.04 2.12 2.00 2nprA8 VAL 43 HG13 -0.12 0.03 -0.27 -0.04 0.97 0.57 2nprA8 VAL 43 HG23 -0.21 0.06 -0.08 -0.04 0.95 0.68 2nprA8 PRO 44 HA 0.14 0.18 0.55 -0.51 4.44 4.80 2nprA8 PRO 44 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 2nprA8 PRO 44 HB3 0.15 0.04 0.17 -0.04 2.02 2.34 2nprA8 PRO 44 HG2 0.05 0.01 0.12 -0.04 2.03 2.18 2nprA8 PRO 44 HG3 0.28 0.04 0.13 -0.04 2.03 2.44 2nprA8 PRO 44 HD2 -0.14 0.08 0.23 -0.04 3.68 3.82 2nprA8 PRO 44 HD3 -0.08 0.16 0.25 -0.04 3.65 3.93 2nprA8 ALA 45 H 0.07 0.65 0.23 -0.55 8.40 8.81 2nprA8 ALA 45 HA -0.04 0.19 0.78 -0.75 4.34 4.51 2nprA8 ALA 45 HB3 0.01 -0.02 -0.21 -0.04 1.41 1.15 2nprA8 SER 46 H 0.01 -0.06 0.08 -0.55 8.46 7.95 2nprA8 SER 46 HA 0.02 0.10 0.41 -0.75 4.49 4.27 2nprA8 SER 46 HB2 0.01 0.20 0.27 -0.04 3.95 4.39 2nprA8 SER 46 HB3 0.00 -0.10 -0.45 -0.04 3.93 3.34 2nprA8 ASN 47 H 0.00 0.14 0.10 -0.55 8.53 8.22 2nprA8 ASN 47 HA 0.01 0.19 0.55 -0.75 4.76 4.75 2nprA8 ASN 47 HB2 0.00 0.02 0.10 -0.04 2.88 2.97 2nprA8 ASN 47 HB3 0.00 0.03 0.05 -0.04 2.79 2.83 2nprA8 ASN 47 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2nprA8 ASN 47 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 2nprA8 VAL 48 H 0.01 -0.18 -0.36 -0.55 8.24 7.16 2nprA8 VAL 48 HA 0.01 0.06 0.43 -0.75 4.13 3.88 2nprA8 VAL 48 HB 0.03 0.01 0.04 -0.04 2.12 2.17 2nprA8 VAL 48 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2nprA8 VAL 48 HG23 0.01 -0.05 -0.05 -0.04 0.95 0.82 2nprA8 THR 49 H 0.01 0.24 0.15 -0.55 8.28 8.13 2nprA8 THR 49 HA 0.01 0.06 0.54 -0.75 4.39 4.25 2nprA8 THR 49 HB 0.01 -0.12 0.02 -0.04 4.32 4.18 2nprA8 THR 49 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2nprA8 CYS 50 H 0.01 0.16 0.01 -0.55 8.50 8.13 2nprA8 CYS 50 HA 0.01 -0.02 0.27 -0.75 4.58 4.08 2nprA8 CYS 50 HB2 0.00 -0.06 0.06 -0.04 2.97 2.93 2nprA8 CYS 50 HB3 0.00 0.11 -0.06 -0.04 2.97 2.99 2nprA8 LYS 51 H 0.00 0.00 -0.33 -0.55 8.42 7.54 2nprA8 LYS 51 HA 0.00 0.00 0.31 -0.75 4.32 3.88 2nprA8 LYS 51 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 2nprA8 LYS 51 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2nprA8 LYS 51 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 2nprA8 LYS 51 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 2nprA8 LYS 51 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2nprA8 LYS 51 HD3 0.00 0.11 -0.03 -0.04 1.68 1.72 2nprA8 LYS 51 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 2nprA8 LYS 51 HE3 0.00 0.14 -0.72 -0.04 2.99 2.37 2nprA8 ASP 52 H 0.01 0.71 -0.65 -0.55 8.40 7.91 2nprA8 ASP 52 HA 0.00 0.11 0.71 -0.75 4.63 4.70 2nprA8 ASP 52 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 2nprA8 ASP 52 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.59 2nprA8 ASN 53 H 0.01 0.10 0.06 -0.55 8.53 8.15 2nprA8 ASN 53 HA 0.01 0.12 0.68 -0.75 4.76 4.81 2nprA8 ASN 53 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 2nprA8 ASN 53 HB3 0.01 -0.02 0.20 -0.04 2.79 2.94 2nprA8 ASN 53 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 2nprA8 ASN 53 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63 2nprA8 ASN 54 H 0.01 0.25 0.07 -0.55 8.53 8.31 2nprA8 ASN 54 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 2nprA8 ASN 54 HB2 0.02 0.15 -0.45 -0.04 2.88 2.56 2nprA8 ASN 54 HB3 0.02 -0.19 -0.08 -0.04 2.79 2.50 2nprA8 ASN 54 HD21 0.00 0.10 -0.13 -0.04 7.03 6.96 2nprA8 ASN 54 HD22 0.01 -0.01 -0.23 -0.04 7.74 7.47 2nprA8 GLY 55 H 0.01 0.10 -0.27 -0.55 8.43 7.72 2nprA8 GLY 55 HA2 0.02 0.10 0.12 -0.51 4.01 3.74 2nprA8 GLY 55 HA3 0.02 -0.06 0.04 -0.51 4.01 3.50 2nprA8 GLY 56 H 0.03 0.70 -0.76 -0.55 8.43 7.86 2nprA8 GLY 56 HA2 0.06 0.11 0.28 -0.51 4.01 3.96 2nprA8 GLY 56 HA3 0.06 0.09 0.85 -0.51 4.01 4.50 2nprA8 CYS 57 H 0.03 -0.13 -0.33 -0.55 8.50 7.52 2nprA8 CYS 57 HA 0.00 0.19 0.39 -0.75 4.58 4.40 2nprA8 CYS 57 HB2 0.00 0.07 -0.10 -0.04 2.97 2.90 2nprA8 CYS 57 HB3 -0.01 -0.05 -0.10 -0.04 2.97 2.77 2nprA8 ALA 58 H -0.02 0.07 0.02 -0.55 8.40 7.93 2nprA8 ALA 58 HA 0.02 0.34 0.94 -0.75 4.34 4.89 2nprA8 ALA 58 HB3 -0.05 0.07 -0.07 -0.04 1.41 1.32 2nprA8 PRO 59 HA -0.00 0.09 0.37 -0.51 4.44 4.38 2nprA8 PRO 59 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 2nprA8 PRO 59 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2nprA8 PRO 59 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2nprA8 PRO 59 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2nprA8 PRO 59 HD2 0.01 0.25 0.29 -0.04 3.68 4.19 2nprA8 PRO 59 HD3 0.04 0.18 0.23 -0.04 3.65 4.06 2nprA8 GLU 60 H -0.06 0.00 -0.67 -0.55 8.60 7.33 2nprA8 GLU 60 HA -0.04 0.24 0.83 -0.75 4.29 4.57 2nprA8 GLU 60 HB2 -0.11 -0.03 -0.01 -0.04 2.09 1.89 2nprA8 GLU 60 HB3 -0.08 -0.02 0.14 -0.04 1.99 2.00 2nprA8 GLU 60 HG2 -0.05 0.07 -0.72 -0.04 2.34 1.60 2nprA8 GLU 60 HG3 -0.10 0.01 -0.12 -0.04 2.34 2.08 2nprA8 ALA 61 H -0.04 0.57 -0.13 -0.55 8.40 8.26 2nprA8 ALA 61 HA -0.05 0.07 0.89 -0.75 4.34 4.51 2nprA8 ALA 61 HB3 -0.04 -0.04 -0.12 -0.04 1.41 1.16 2nprA8 GLU 62 H -0.03 0.40 0.25 -0.55 8.60 8.67 2nprA8 GLU 62 HA -0.01 0.12 0.68 -0.75 4.29 4.32 2nprA8 GLU 62 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 2nprA8 GLU 62 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 2nprA8 GLU 62 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 2nprA8 GLU 62 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 2nprA8 CYS 63 H -0.01 0.17 0.18 -0.55 8.50 8.29 2nprA8 CYS 63 HA -0.00 0.23 0.83 -0.75 4.58 4.88 2nprA8 CYS 63 HB2 0.00 -0.14 -0.02 -0.04 2.97 2.77 2nprA8 CYS 63 HB3 -0.00 0.03 0.07 -0.04 2.97 3.03 2nprA8 LYS 64 H -0.00 0.76 0.30 -0.55 8.42 8.93 2nprA8 LYS 64 HA -0.00 0.14 0.94 -0.75 4.32 4.65 2nprA8 LYS 64 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 2nprA8 LYS 64 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 2nprA8 LYS 64 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 2nprA8 LYS 64 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 2nprA8 LYS 64 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2nprA8 LYS 64 HD3 -0.00 -0.05 0.14 -0.04 1.68 1.73 2nprA8 LYS 64 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2nprA8 LYS 64 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2nprA8 MET 65 H 0.00 0.18 0.16 -0.55 8.47 8.26 2nprA8 MET 65 HA 0.01 0.24 0.78 -0.75 4.52 4.79 2nprA8 MET 65 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2nprA8 MET 65 HB3 0.01 0.06 -0.11 -0.04 2.03 1.94 2nprA8 MET 65 HG2 0.01 -0.06 -0.20 -0.04 2.63 2.33 2nprA8 MET 65 HG3 0.00 0.03 -0.08 -0.04 2.56 2.47 2nprA8 MET 65 HE3 0.01 -0.03 -0.19 -0.04 2.10 1.85 2nprA8 THR 66 H 0.01 0.46 0.20 -0.55 8.28 8.40 2nprA8 THR 66 HA 0.00 0.22 0.69 -0.75 4.39 4.55 2nprA8 THR 66 HB 0.01 -0.23 0.10 -0.04 4.32 4.15 2nprA8 THR 66 HG23 0.00 0.01 0.08 -0.04 1.22 1.28 2nprA8 ASP 67 H 0.00 0.21 0.17 -0.55 8.40 8.23 2nprA8 ASP 67 HA 0.00 0.13 0.40 -0.75 4.63 4.41 2nprA8 ASP 67 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 2nprA8 ASP 67 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 2nprA8 SER 68 H 0.01 -0.04 -0.56 -0.55 8.46 7.32 2nprA8 SER 68 HA 0.01 0.22 0.65 -0.75 4.49 4.61 2nprA8 SER 68 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 2nprA8 SER 68 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 2nprA8 ASN 69 H 0.01 0.46 -0.46 -0.55 8.53 7.99 2nprA8 ASN 69 HA 0.01 0.02 0.24 -0.75 4.76 4.27 2nprA8 ASN 69 HB2 0.01 -0.03 -0.57 -0.04 2.88 2.24 2nprA8 ASN 69 HB3 0.01 0.15 0.22 -0.04 2.79 3.13 2nprA8 ASN 69 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 2nprA8 ASN 69 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 2nprA8 LYS 70 H 0.01 -0.10 -0.43 -0.55 8.42 7.34 2nprA8 LYS 70 HA 0.02 0.22 0.66 -0.75 4.32 4.46 2nprA8 LYS 70 HB2 0.01 -0.17 0.05 -0.04 1.87 1.72 2nprA8 LYS 70 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 2nprA8 LYS 70 HG2 0.02 0.13 -0.12 -0.04 1.46 1.45 2nprA8 LYS 70 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2nprA8 LYS 70 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2nprA8 LYS 70 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2nprA8 LYS 70 HE2 0.02 -0.04 0.15 -0.04 2.99 3.09 2nprA8 LYS 70 HE3 0.02 0.10 0.06 -0.04 2.99 3.13 2nprA8 ILE 71 H 0.02 0.31 0.23 -0.55 8.25 8.25 2nprA8 ILE 71 HA 0.01 0.02 0.45 -0.75 4.18 3.90 2nprA8 ILE 71 HB 0.01 -0.27 0.20 -0.04 1.89 1.79 2nprA8 ILE 71 HG12 0.01 -0.18 -0.19 -0.04 1.49 1.09 2nprA8 ILE 71 HG13 0.01 0.10 -0.40 -0.04 1.21 0.89 2nprA8 ILE 71 HG23 0.02 0.15 0.14 -0.04 0.93 1.20 2nprA8 ILE 71 HD13 0.01 0.04 -0.23 -0.04 0.88 0.66 2nprA8 VAL 72 H 0.01 1.33 0.57 -0.55 8.24 9.60 2nprA8 VAL 72 HA 0.01 0.12 0.76 -0.75 4.13 4.26 2nprA8 VAL 72 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 2nprA8 VAL 72 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2nprA8 VAL 72 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 2nprA8 CYS 73 H 0.01 0.22 0.11 -0.55 8.50 8.28 2nprA8 CYS 73 HA -0.01 0.17 0.80 -0.75 4.58 4.80 2nprA8 CYS 73 HB2 -0.00 0.18 0.05 -0.04 2.97 3.16 2nprA8 CYS 73 HB3 -0.01 -0.14 -0.14 -0.04 2.97 2.64 2nprA8 LYS 74 H -0.02 0.46 0.16 -0.55 8.42 8.47 2nprA8 LYS 74 HA -0.03 0.16 0.78 -0.75 4.32 4.47 2nprA8 LYS 74 HB2 -0.02 0.07 -0.19 -0.04 1.87 1.69 2nprA8 LYS 74 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.74 2nprA8 LYS 74 HG2 -0.03 -0.07 -0.45 -0.04 1.46 0.87 2nprA8 LYS 74 HG3 -0.02 0.06 -0.11 -0.04 1.46 1.34 2nprA8 LYS 74 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 2nprA8 LYS 74 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 2nprA8 LYS 74 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 2nprA8 LYS 74 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2nprA8 CYS 75 H -0.06 0.20 0.08 -0.55 8.50 8.18 2nprA8 CYS 75 HA -0.05 0.06 0.94 -0.75 4.58 4.77 2nprA8 CYS 75 HB2 -0.09 0.03 0.01 -0.04 2.97 2.88 2nprA8 CYS 75 HB3 -0.10 -0.01 -0.09 -0.04 2.97 2.73 2nprA8 THR 76 H -0.05 0.09 0.21 -0.55 8.28 7.98 2nprA8 THR 76 HA -0.04 0.34 0.61 -0.75 4.39 4.55 2nprA8 THR 76 HB -0.03 0.04 0.12 -0.04 4.32 4.42 2nprA8 THR 76 HG23 -0.03 0.07 -0.50 -0.04 1.22 0.72 2nprA8 LYS 77 H -0.05 0.01 0.12 -0.55 8.42 7.95 2nprA8 LYS 77 HA -0.03 0.01 0.40 -0.75 4.32 3.94 2nprA8 LYS 77 HB2 -0.05 0.10 0.22 -0.04 1.87 2.10 2nprA8 LYS 77 HB3 -0.06 -0.02 0.18 -0.04 1.79 1.86 2nprA8 LYS 77 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 2nprA8 LYS 77 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 2nprA8 LYS 77 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.46 2nprA8 LYS 77 HD3 -0.03 0.03 -0.38 -0.04 1.68 1.26 2nprA8 LYS 77 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2nprA8 LYS 77 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2nprA8 GLU 78 H -0.03 0.16 0.42 -0.55 8.60 8.61 2nprA8 GLU 78 HA -0.02 0.02 0.38 -0.75 4.29 3.91 2nprA8 GLU 78 HB2 -0.02 -0.06 -0.62 -0.04 2.09 1.35 2nprA8 GLU 78 HB3 -0.03 0.02 0.25 -0.04 1.99 2.20 2nprA8 GLU 78 HG2 -0.01 0.03 0.12 -0.04 2.34 2.43 2nprA8 GLU 78 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2nprA8 GLY 79 H -0.02 0.10 0.11 -0.55 8.43 8.07 2nprA8 GLY 79 HA2 -0.02 0.10 0.34 -0.51 4.01 3.92 2nprA8 GLY 79 HA3 -0.02 -0.03 0.35 -0.51 4.01 3.81 2nprA8 SER 80 H -0.04 0.66 -1.53 -0.55 8.46 7.01 2nprA8 SER 80 HA -0.08 -0.10 0.25 -0.75 4.49 3.80 2nprA8 SER 80 HB2 -0.09 0.06 -0.19 -0.04 3.95 3.70 2nprA8 SER 80 HB3 -0.06 0.03 -0.68 -0.04 3.93 3.19 2nprA8 GLU 81 H -0.11 -0.15 -0.10 -0.55 8.60 7.70 2nprA8 GLU 81 HA -0.05 0.31 0.87 -0.75 4.29 4.66 2nprA8 GLU 81 HB2 -0.03 0.10 -0.16 -0.04 2.09 1.97 2nprA8 GLU 81 HB3 -0.04 -0.09 0.15 -0.04 1.99 1.98 2nprA8 GLU 81 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.15 2nprA8 GLU 81 HG3 -0.02 0.08 -0.01 -0.04 2.34 2.34 2nprA8 PRO 82 HA -0.16 -0.04 0.20 -0.51 4.44 3.94 2nprA8 PRO 82 HB2 -0.09 0.08 -0.15 -0.04 2.28 2.08 2nprA8 PRO 82 HB3 -0.11 -0.07 0.04 -0.04 2.02 1.84 2nprA8 PRO 82 HG2 -0.05 0.05 0.10 -0.04 2.03 2.08 2nprA8 PRO 82 HG3 -0.07 -0.03 0.22 -0.04 2.03 2.11 2nprA8 PRO 82 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2nprA8 PRO 82 HD3 -0.06 0.40 0.02 -0.04 3.65 3.96 2nprA8 LEU 83 H -0.30 0.02 -0.03 -0.55 8.37 7.52 2nprA8 LEU 83 HA -0.11 0.20 0.85 -0.75 4.35 4.54 2nprA8 LEU 83 HB2 -0.05 0.55 0.22 -0.04 1.64 2.31 2nprA8 LEU 83 HB3 -1.24 -0.16 0.09 -0.04 1.64 0.30 2nprA8 LEU 83 HG 0.62 -0.05 -0.03 -0.04 1.64 2.14 2nprA8 LEU 83 HD13 0.15 0.02 -0.04 -0.04 0.93 1.03 2nprA8 LEU 83 HD23 0.47 -0.01 -0.08 -0.04 0.89 1.23 2nprA8 PHE 84 H 0.07 0.25 0.05 -0.55 8.34 8.16 2nprA8 PHE 84 HA 0.02 0.07 0.35 -0.75 4.62 4.30 2nprA8 PHE 84 HB2 0.01 0.05 -0.02 -0.04 3.15 3.14 2nprA8 PHE 84 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 2nprA8 PHE 84 HD2 0.03 0.07 -0.10 -0.04 7.28 7.24 2nprA8 PHE 84 HE2 0.05 0.05 -0.13 -0.04 7.38 7.31 2nprA8 PHE 84 HZ 0.01 0.01 -0.19 -0.04 7.32 7.11 2nprA8 GLU 85 H -0.50 0.36 0.58 -0.55 8.60 8.49 2nprA8 GLU 85 HA 0.05 0.14 0.69 -0.75 4.29 4.42 2nprA8 GLU 85 HB2 0.35 -0.05 0.08 -0.04 2.09 2.42 2nprA8 GLU 85 HB3 0.07 -0.11 0.12 -0.04 1.99 2.04 2nprA8 GLU 85 HG2 0.06 0.00 0.13 -0.04 2.34 2.49 2nprA8 GLU 85 HG3 0.11 -0.30 0.04 -0.04 2.34 2.15 2nprA8 GLY 86 H -0.47 0.66 -0.01 -0.55 8.43 8.06 2nprA8 GLY 86 HA2 -0.18 -0.17 0.15 -0.51 4.01 3.30 2nprA8 GLY 86 HA3 -0.09 0.29 0.58 -0.51 4.01 4.28 2nprA8 VAL 87 H -0.11 0.16 -0.37 -0.55 8.24 7.38 2nprA8 VAL 87 HA 0.01 0.11 -0.45 -0.75 4.13 3.04 2nprA8 VAL 87 HB 0.07 0.06 0.05 -0.04 2.12 2.26 2nprA8 VAL 87 HG13 0.17 -0.09 -0.15 -0.04 0.97 0.87 2nprA8 VAL 87 HG23 0.09 -0.00 0.01 -0.04 0.95 1.00 2nprA8 PHE 88 H -0.14 -0.12 -0.92 -0.55 8.34 6.61 2nprA8 PHE 88 HA -0.14 0.16 0.66 -0.75 4.62 4.55 2nprA8 PHE 88 HB2 -0.05 0.06 -0.34 -0.04 3.15 2.78 2nprA8 PHE 88 HB3 -0.21 -0.07 0.03 -0.04 3.06 2.76 2nprA8 PHE 88 HD2 -0.16 0.01 -0.10 -0.04 7.28 6.99 2nprA8 PHE 88 HE2 -0.59 0.01 -0.15 -0.04 7.38 6.60 2nprA8 PHE 88 HZ -1.90 0.00 -0.17 -0.04 7.32 5.21 2nprA8 CYS 89 H -0.37 0.18 -0.09 -0.55 8.50 7.67 2nprA8 CYS 89 HA -0.23 0.44 0.66 -0.75 4.58 4.70 2nprA8 CYS 89 HB2 -0.15 0.00 -0.52 -0.04 2.97 2.26 2nprA8 CYS 89 HB3 -0.16 -0.04 -0.20 -0.04 2.97 2.53 2nprA8 SER 90 H -0.20 0.72 0.09 -0.55 8.46 8.53 2nprA8 SER 90 HA -0.23 0.22 0.58 -0.75 4.49 4.29 2nprA8 SER 90 HB2 -0.61 -0.01 -0.41 -0.04 3.95 2.87 2nprA8 SER 90 HB3 -0.16 0.04 -0.02 -0.04 3.93 3.76