============================================================================= 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 -4.547 -9.661 -4.154 -99.200 -91.000 TYR 20 0.840 -3.717 -5.624 -0.071 -99.200 -91.000 TYR 22 0.840 -2.738 -10.664 4.015 -99.200 -91.000 TRP 29 1.040 -9.996 -0.155 5.348 -99.200 -91.000 TRP6 29 1.020 -11.231 0.233 7.363 -99.200 -91.000 PHE 35 1.000 -6.558 13.063 -1.145 -99.200 -91.000 PHE 84 1.000 -2.853 -1.172 -6.167 -99.200 -91.000 PHE 88 1.000 -2.018 -0.481 -0.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nprA9 THR 1 HA 0.00 0.02 0.18 -0.75 4.39 3.84 2nprA9 THR 1 HB -0.00 0.05 0.04 -0.04 4.32 4.36 2nprA9 THR 1 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2nprA9 MET 2 H -0.01 0.04 0.11 -0.55 8.47 8.06 2nprA9 MET 2 HA -0.01 0.20 0.61 -0.75 4.52 4.56 2nprA9 MET 2 HB2 -0.00 0.00 -0.36 -0.04 2.15 1.75 2nprA9 MET 2 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.96 2nprA9 MET 2 HG2 -0.01 -0.05 0.11 -0.04 2.63 2.64 2nprA9 MET 2 HG3 0.00 0.08 0.15 -0.04 2.56 2.75 2nprA9 MET 2 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2nprA9 SER 3 H -0.02 0.13 0.07 -0.55 8.46 8.09 2nprA9 SER 3 HA -0.04 0.15 0.64 -0.75 4.49 4.49 2nprA9 SER 3 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 2nprA9 SER 3 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 2nprA9 SER 4 H -0.09 0.26 -0.84 -0.55 8.46 7.23 2nprA9 SER 4 HA -0.11 0.14 0.71 -0.75 4.49 4.48 2nprA9 SER 4 HB2 0.00 0.02 -0.31 -0.04 3.95 3.62 2nprA9 SER 4 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 2nprA9 GLU 5 H -0.22 0.17 -0.02 -0.55 8.60 7.98 2nprA9 GLU 5 HA -0.28 0.16 0.55 -0.75 4.29 3.97 2nprA9 GLU 5 HB2 -0.13 0.05 0.13 -0.04 2.09 2.09 2nprA9 GLU 5 HB3 -0.16 -0.08 0.05 -0.04 1.99 1.76 2nprA9 GLU 5 HG2 -0.13 0.01 0.03 -0.04 2.34 2.21 2nprA9 GLU 5 HG3 0.03 0.04 0.14 -0.04 2.34 2.50 2nprA9 HIS 6 H -0.30 0.02 -0.18 -0.55 8.41 7.41 2nprA9 HIS 6 HA -0.22 0.01 0.20 -0.75 4.63 3.87 2nprA9 HIS 6 HB2 -0.66 0.23 0.20 -0.04 3.26 2.98 2nprA9 HIS 6 HB3 -0.51 0.09 0.17 -0.04 3.20 2.90 2nprA9 HIS 6 HD2 -0.10 -0.05 -0.14 -0.04 6.97 6.63 2nprA9 HIS 6 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2nprA9 THR 7 H -0.17 -0.07 -0.38 -0.55 8.28 7.11 2nprA9 THR 7 HA -0.19 0.09 0.55 -0.75 4.39 4.09 2nprA9 THR 7 HB -0.12 -0.07 0.05 -0.04 4.32 4.15 2nprA9 THR 7 HG23 -0.10 0.06 -0.13 -0.04 1.22 1.01 2nprA9 CYS 8 H -0.01 0.07 -0.19 -0.55 8.50 7.82 2nprA9 CYS 8 HA 0.04 0.06 0.22 -0.75 4.58 4.15 2nprA9 CYS 8 HB2 0.04 -0.28 0.01 -0.04 2.97 2.70 2nprA9 CYS 8 HB3 0.22 0.09 0.00 -0.04 2.97 3.24 2nprA9 ILE 9 H 0.02 0.08 0.13 -0.55 8.25 7.93 2nprA9 ILE 9 HA -0.03 0.22 0.67 -0.75 4.18 4.28 2nprA9 ILE 9 HB -0.01 0.04 0.05 -0.04 1.89 1.93 2nprA9 ILE 9 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.40 2nprA9 ILE 9 HG13 -0.02 0.02 -0.11 -0.04 1.21 1.06 2nprA9 ILE 9 HG23 0.01 -0.06 0.02 -0.04 0.93 0.86 2nprA9 ILE 9 HD13 -0.02 0.01 0.06 -0.04 0.88 0.88 2nprA9 ASP 10 H -0.02 -0.10 -0.04 -0.55 8.40 7.69 2nprA9 ASP 10 HA -0.07 0.15 0.33 -0.75 4.63 4.28 2nprA9 ASP 10 HB2 -0.03 -0.08 -0.58 -0.04 2.71 1.99 2nprA9 ASP 10 HB3 -0.04 -0.03 0.10 -0.04 2.70 2.69 2nprA9 THR 11 H -0.09 -0.02 -0.05 -0.55 8.28 7.57 2nprA9 THR 11 HA -0.16 0.14 0.51 -0.75 4.39 4.12 2nprA9 THR 11 HB 0.07 -0.14 0.05 -0.04 4.32 4.26 2nprA9 THR 11 HG23 -0.65 0.05 -0.37 -0.04 1.22 0.21 2nprA9 ASN 12 H -0.97 0.10 0.08 -0.55 8.53 7.19 2nprA9 ASN 12 HA -0.36 0.06 0.44 -0.75 4.76 4.15 2nprA9 ASN 12 HB2 -0.39 -0.00 0.11 -0.04 2.88 2.55 2nprA9 ASN 12 HB3 -0.98 -0.02 0.20 -0.04 2.79 1.95 2nprA9 ASN 12 HD21 -0.12 -0.03 0.00 -0.04 7.03 6.84 2nprA9 ASN 12 HD22 -0.09 0.01 -0.03 -0.04 7.74 7.60 2nprA9 VAL 13 H -0.27 0.19 0.02 -0.55 8.24 7.63 2nprA9 VAL 13 HA -0.21 0.16 0.63 -0.75 4.13 3.95 2nprA9 VAL 13 HB -0.28 -0.03 -0.26 -0.04 2.12 1.51 2nprA9 VAL 13 HG13 -0.22 0.02 -0.18 -0.04 0.97 0.55 2nprA9 VAL 13 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.61 2nprA9 PRO 14 HA -0.08 -0.01 0.39 -0.51 4.44 4.23 2nprA9 PRO 14 HB2 -0.05 0.12 -0.01 -0.04 2.28 2.30 2nprA9 PRO 14 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2nprA9 PRO 14 HG2 -0.04 0.06 -0.03 -0.04 2.03 1.98 2nprA9 PRO 14 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2nprA9 PRO 14 HD2 -0.07 0.14 0.05 -0.04 3.68 3.75 2nprA9 PRO 14 HD3 -0.11 0.10 -0.07 -0.04 3.65 3.52 2nprA9 ASP 15 H -0.06 0.02 0.14 -0.55 8.40 7.96 2nprA9 ASP 15 HA -0.09 0.10 0.36 -0.75 4.63 4.25 2nprA9 ASP 15 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.79 2nprA9 ASP 15 HB3 -0.05 0.03 0.06 -0.04 2.70 2.69 2nprA9 ASN 16 H -0.10 0.10 0.15 -0.55 8.53 8.13 2nprA9 ASN 16 HA -0.18 -0.02 0.32 -0.75 4.76 4.13 2nprA9 ASN 16 HB2 -0.54 -0.01 0.07 -0.04 2.88 2.36 2nprA9 ASN 16 HB3 -0.13 -0.08 -0.22 -0.04 2.79 2.32 2nprA9 ASN 16 HD21 -0.07 -0.20 -0.41 -0.04 7.03 6.30 2nprA9 ASN 16 HD22 -0.13 -0.02 -0.20 -0.04 7.74 7.35 2nprA9 ALA 17 H -0.15 0.05 -0.69 -0.55 8.40 7.07 2nprA9 ALA 17 HA -0.12 -0.22 0.93 -0.75 4.34 4.18 2nprA9 ALA 17 HB3 -0.09 0.15 -0.12 -0.04 1.41 1.31 2nprA9 ALA 18 H 0.10 0.93 0.45 -0.55 8.40 9.33 2nprA9 ALA 18 HA -0.03 0.11 0.93 -0.75 4.34 4.60 2nprA9 ALA 18 HB3 0.24 -0.01 -0.11 -0.04 1.41 1.49 2nprA9 CYS 19 H -0.05 0.15 0.17 -0.55 8.50 8.22 2nprA9 CYS 19 HA 0.20 0.08 1.13 -0.75 4.58 5.23 2nprA9 CYS 19 HB2 0.01 0.05 -0.05 -0.04 2.97 2.94 2nprA9 CYS 19 HB3 -0.03 -0.01 0.06 -0.04 2.97 2.95 2nprA9 TYR 20 H 0.26 1.44 0.56 -0.55 8.29 10.00 2nprA9 TYR 20 HA -0.09 0.21 0.95 -0.75 4.56 4.87 2nprA9 TYR 20 HB2 -0.81 -0.01 -0.31 -0.04 3.06 1.89 2nprA9 TYR 20 HB3 -0.12 -0.10 0.00 -0.04 2.98 2.73 2nprA9 TYR 20 HD2 -0.09 -0.10 -0.24 -0.04 7.15 6.68 2nprA9 TYR 20 HE2 0.21 -0.05 -0.08 -0.04 6.85 6.88 2nprA9 ARG 21 H -0.54 1.28 0.51 -0.55 8.46 9.16 2nprA9 ARG 21 HA 0.12 0.06 0.88 -0.75 4.34 4.64 2nprA9 ARG 21 HB2 0.06 -0.11 -0.08 -0.04 1.90 1.72 2nprA9 ARG 21 HB3 -0.08 -0.00 -0.69 -0.04 1.80 0.98 2nprA9 ARG 21 HG2 -0.04 -0.06 -0.56 -0.04 1.67 0.97 2nprA9 ARG 21 HG3 0.04 0.09 -0.10 -0.04 1.67 1.66 2nprA9 ARG 21 HD2 0.00 -0.16 -0.23 -0.04 3.22 2.79 2nprA9 ARG 21 HD3 -0.02 -0.02 -0.27 -0.04 3.22 2.87 2nprA9 TYR 22 H 0.20 0.23 -0.05 -0.55 8.29 8.12 2nprA9 TYR 22 HA 0.05 0.28 0.80 -0.75 4.56 4.94 2nprA9 TYR 22 HB2 0.08 0.04 -0.07 -0.04 3.06 3.07 2nprA9 TYR 22 HB3 0.03 -0.21 0.01 -0.04 2.98 2.76 2nprA9 TYR 22 HD2 0.15 -0.05 -0.05 -0.04 7.15 7.16 2nprA9 TYR 22 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 2nprA9 LEU 23 H -0.26 0.19 0.15 -0.55 8.37 7.90 2nprA9 LEU 23 HA -0.03 0.17 0.47 -0.75 4.35 4.21 2nprA9 LEU 23 HB2 -0.08 -0.03 0.16 -0.04 1.64 1.64 2nprA9 LEU 23 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 2nprA9 LEU 23 HG -0.08 0.04 0.03 -0.04 1.64 1.60 2nprA9 LEU 23 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.57 2nprA9 LEU 23 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2nprA9 ASP 24 H 0.25 0.02 -0.16 -0.55 8.40 7.96 2nprA9 ASP 24 HA 0.06 0.16 0.44 -0.75 4.63 4.54 2nprA9 ASP 24 HB2 0.14 -0.02 0.09 -0.04 2.71 2.89 2nprA9 ASP 24 HB3 0.09 -0.07 -0.00 -0.04 2.70 2.68 2nprA9 GLY 25 H 0.08 0.22 -0.94 -0.55 8.43 7.24 2nprA9 GLY 25 HA2 0.05 0.05 0.26 -0.51 4.01 3.86 2nprA9 GLY 25 HA3 0.05 0.11 0.53 -0.51 4.01 4.19 2nprA9 THR 26 H 0.10 -0.16 -0.48 -0.55 8.28 7.20 2nprA9 THR 26 HA 0.03 0.13 0.35 -0.75 4.39 4.14 2nprA9 THR 26 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2nprA9 THR 26 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 2nprA9 GLU 27 H -0.04 0.20 0.15 -0.55 8.60 8.36 2nprA9 GLU 27 HA 0.16 0.14 0.89 -0.75 4.29 4.73 2nprA9 GLU 27 HB2 0.18 -0.01 -0.11 -0.04 2.09 2.11 2nprA9 GLU 27 HB3 0.40 -0.01 -0.01 -0.04 1.99 2.34 2nprA9 GLU 27 HG2 0.59 -0.08 0.01 -0.04 2.34 2.82 2nprA9 GLU 27 HG3 0.23 0.13 0.14 -0.04 2.34 2.80 2nprA9 GLU 28 H 0.14 1.27 0.49 -0.55 8.60 9.96 2nprA9 GLU 28 HA -0.47 0.14 0.99 -0.75 4.29 4.20 2nprA9 GLU 28 HB2 0.04 -0.08 -0.13 -0.04 2.09 1.88 2nprA9 GLU 28 HB3 0.17 -0.03 0.08 -0.04 1.99 2.17 2nprA9 GLU 28 HG2 0.14 0.02 -0.10 -0.04 2.34 2.36 2nprA9 GLU 28 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2nprA9 TRP 29 H -0.29 0.20 0.20 -0.55 7.97 7.53 2nprA9 TRP 29 HA 0.04 0.06 1.11 -0.75 4.62 5.07 2nprA9 TRP 29 HB2 0.04 -0.03 0.12 -0.04 3.23 3.32 2nprA9 TRP 29 HB3 0.03 0.12 0.06 -0.04 3.23 3.39 2nprA9 TRP 29 HD1 0.02 0.23 -0.67 -0.04 7.22 6.75 2nprA9 TRP 29 HE1 0.01 -0.09 -0.19 -0.04 10.20 9.89 2nprA9 TRP 29 HE3 0.02 0.02 0.04 -0.04 7.59 7.63 2nprA9 TRP 29 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.39 2nprA9 TRP 29 HZ3 0.01 -0.00 0.04 -0.04 7.13 7.14 2nprA9 TRP 29 HH2 0.01 -0.00 0.03 -0.04 7.19 7.19 2nprA9 ARG 30 H 0.29 0.80 0.45 -0.55 8.46 9.44 2nprA9 ARG 30 HA 0.21 0.09 0.82 -0.75 4.34 4.71 2nprA9 ARG 30 HB2 0.69 -0.07 -0.17 -0.04 1.90 2.32 2nprA9 ARG 30 HB3 0.43 0.06 -0.03 -0.04 1.80 2.22 2nprA9 ARG 30 HG2 0.12 0.04 -0.01 -0.04 1.67 1.78 2nprA9 ARG 30 HG3 0.15 -0.03 0.17 -0.04 1.67 1.92 2nprA9 ARG 30 HD2 0.16 0.20 0.04 -0.04 3.22 3.58 2nprA9 ARG 30 HD3 0.37 -0.16 -0.49 -0.04 3.22 2.89 2nprA9 CYS 31 H 0.13 0.18 0.21 -0.55 8.50 8.47 2nprA9 CYS 31 HA -0.00 -0.03 1.03 -0.75 4.58 4.83 2nprA9 CYS 31 HB2 0.09 -0.03 0.07 -0.04 2.97 3.06 2nprA9 CYS 31 HB3 0.01 0.08 -0.04 -0.04 2.97 2.98 2nprA9 LEU 32 H -0.08 0.30 0.14 -0.55 8.37 8.19 2nprA9 LEU 32 HA 0.08 0.03 0.34 -0.75 4.35 4.05 2nprA9 LEU 32 HB2 0.03 0.16 0.09 -0.04 1.64 1.87 2nprA9 LEU 32 HB3 0.07 -0.13 0.16 -0.04 1.64 1.69 2nprA9 LEU 32 HG -0.06 0.05 -0.32 -0.04 1.64 1.27 2nprA9 LEU 32 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2nprA9 LEU 32 HD23 0.08 -0.00 -0.19 -0.04 0.89 0.74 2nprA9 LEU 33 H 0.10 0.05 0.10 -0.55 8.37 8.07 2nprA9 LEU 33 HA 0.09 0.26 0.71 -0.75 4.35 4.65 2nprA9 LEU 33 HB2 0.07 0.00 0.01 -0.04 1.64 1.69 2nprA9 LEU 33 HB3 0.05 -0.05 0.10 -0.04 1.64 1.70 2nprA9 LEU 33 HG 0.07 -0.09 -0.00 -0.04 1.64 1.57 2nprA9 LEU 33 HD13 0.04 0.03 0.02 -0.04 0.93 0.97 2nprA9 LEU 33 HD23 0.03 0.06 -0.33 -0.04 0.89 0.61 2nprA9 THR 34 H 0.07 0.14 0.10 -0.55 8.28 8.04 2nprA9 THR 34 HA 0.03 0.02 0.30 -0.75 4.39 3.98 2nprA9 THR 34 HB 0.10 0.21 -0.23 -0.04 4.32 4.36 2nprA9 THR 34 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.23 2nprA9 PHE 35 H 0.18 0.10 -0.70 -0.55 8.34 7.36 2nprA9 PHE 35 HA 0.02 0.10 0.90 -0.75 4.62 4.88 2nprA9 PHE 35 HB2 0.03 0.14 -0.37 -0.04 3.15 2.91 2nprA9 PHE 35 HB3 0.04 -0.04 -0.24 -0.04 3.06 2.77 2nprA9 PHE 35 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.09 2nprA9 PHE 35 HE2 0.02 0.04 -0.57 -0.04 7.38 6.82 2nprA9 PHE 35 HZ 0.01 -0.04 -0.16 -0.04 7.32 7.09 2nprA9 LYS 36 H 0.15 0.83 0.19 -0.55 8.42 9.03 2nprA9 LYS 36 HA 0.11 0.17 0.88 -0.75 4.32 4.72 2nprA9 LYS 36 HB2 0.00 0.03 -0.15 -0.04 1.87 1.70 2nprA9 LYS 36 HB3 0.04 0.01 -0.10 -0.04 1.79 1.69 2nprA9 LYS 36 HG2 0.04 0.18 -0.05 -0.04 1.46 1.60 2nprA9 LYS 36 HG3 0.01 -0.14 -0.07 -0.04 1.46 1.22 2nprA9 LYS 36 HD2 0.05 0.07 -0.02 -0.04 1.69 1.74 2nprA9 LYS 36 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2nprA9 LYS 36 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2nprA9 LYS 36 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2nprA9 GLU 37 H 0.10 0.19 0.14 -0.55 8.60 8.49 2nprA9 GLU 37 HA 0.12 0.35 1.02 -0.75 4.29 5.03 2nprA9 GLU 37 HB2 0.10 -0.01 0.14 -0.04 2.09 2.28 2nprA9 GLU 37 HB3 0.10 -0.10 -0.04 -0.04 1.99 1.91 2nprA9 GLU 37 HG2 0.10 0.15 -0.56 -0.04 2.34 1.99 2nprA9 GLU 37 HG3 0.12 -0.08 -0.21 -0.04 2.34 2.12 2nprA9 GLU 38 H 0.08 0.44 0.12 -0.55 8.60 8.68 2nprA9 GLU 38 HA 0.05 0.13 0.86 -0.75 4.29 4.57 2nprA9 GLU 38 HB2 0.04 0.05 -0.22 -0.04 2.09 1.92 2nprA9 GLU 38 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2nprA9 GLU 38 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.29 2nprA9 GLU 38 HG3 0.03 -0.00 -0.19 -0.04 2.34 2.14 2nprA9 GLY 39 H 0.05 0.18 0.10 -0.55 8.43 8.22 2nprA9 GLY 39 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2nprA9 GLY 39 HA3 0.04 0.23 0.83 -0.51 4.01 4.60 2nprA9 GLY 40 H 0.08 0.03 -0.05 -0.55 8.43 7.94 2nprA9 GLY 40 HA2 0.13 0.02 0.27 -0.51 4.01 3.92 2nprA9 GLY 40 HA3 0.09 0.17 0.63 -0.51 4.01 4.40 2nprA9 LYS 41 H 0.06 -0.00 -0.63 -0.55 8.42 7.29 2nprA9 LYS 41 HA 0.04 0.20 0.74 -0.75 4.32 4.54 2nprA9 LYS 41 HB2 0.05 0.03 -0.03 -0.04 1.87 1.88 2nprA9 LYS 41 HB3 0.04 0.04 -0.14 -0.04 1.79 1.69 2nprA9 LYS 41 HG2 0.05 0.13 -0.08 -0.04 1.46 1.52 2nprA9 LYS 41 HG3 0.06 -0.30 -0.11 -0.04 1.46 1.07 2nprA9 LYS 41 HD2 0.06 -0.05 -0.19 -0.04 1.69 1.48 2nprA9 LYS 41 HD3 0.05 0.01 -0.14 -0.04 1.68 1.56 2nprA9 LYS 41 HE2 0.03 0.15 0.05 -0.04 2.99 3.18 2nprA9 LYS 41 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 2nprA9 CYS 42 H 0.07 0.18 0.08 -0.55 8.50 8.28 2nprA9 CYS 42 HA 0.19 0.14 0.83 -0.75 4.58 4.99 2nprA9 CYS 42 HB2 -0.00 -0.02 -0.16 -0.04 2.97 2.75 2nprA9 CYS 42 HB3 -0.06 0.04 -0.05 -0.04 2.97 2.86 2nprA9 VAL 43 H 0.29 0.64 0.25 -0.55 8.24 8.88 2nprA9 VAL 43 HA 0.19 0.17 0.89 -0.75 4.13 4.63 2nprA9 VAL 43 HB 0.00 0.00 0.11 -0.04 2.12 2.19 2nprA9 VAL 43 HG13 0.08 -0.00 -0.28 -0.04 0.97 0.72 2nprA9 VAL 43 HG23 -0.01 0.13 -0.12 -0.04 0.95 0.91 2nprA9 PRO 44 HA -1.13 0.11 0.52 -0.51 4.44 3.43 2nprA9 PRO 44 HB2 -0.21 0.09 0.05 -0.04 2.28 2.17 2nprA9 PRO 44 HB3 -0.31 0.01 0.16 -0.04 2.02 1.84 2nprA9 PRO 44 HG2 -0.12 0.02 0.13 -0.04 2.03 2.02 2nprA9 PRO 44 HG3 -0.11 0.02 0.12 -0.04 2.03 2.02 2nprA9 PRO 44 HD2 -0.08 0.08 0.26 -0.04 3.68 3.89 2nprA9 PRO 44 HD3 -0.11 0.14 0.21 -0.04 3.65 3.84 2nprA9 ALA 45 H -0.34 0.54 0.24 -0.55 8.40 8.30 2nprA9 ALA 45 HA -0.09 0.18 0.75 -0.75 4.34 4.42 2nprA9 ALA 45 HB3 -0.04 -0.06 -0.30 -0.04 1.41 0.97 2nprA9 SER 46 H -0.03 -0.05 0.03 -0.55 8.46 7.86 2nprA9 SER 46 HA -0.03 0.10 0.41 -0.75 4.49 4.21 2nprA9 SER 46 HB2 -0.04 -0.06 -0.61 -0.04 3.95 3.20 2nprA9 SER 46 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.82 2nprA9 ASN 47 H -0.02 0.15 0.10 -0.55 8.53 8.21 2nprA9 ASN 47 HA -0.00 0.19 0.56 -0.75 4.76 4.75 2nprA9 ASN 47 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 2nprA9 ASN 47 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 2nprA9 ASN 47 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.01 2nprA9 ASN 47 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2nprA9 VAL 48 H -0.00 -0.21 -0.19 -0.55 8.24 7.29 2nprA9 VAL 48 HA 0.01 0.03 0.41 -0.75 4.13 3.82 2nprA9 VAL 48 HB 0.01 -0.03 0.07 -0.04 2.12 2.12 2nprA9 VAL 48 HG13 0.02 -0.04 -0.05 -0.04 0.97 0.86 2nprA9 VAL 48 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2nprA9 THR 49 H 0.01 0.20 0.20 -0.55 8.28 8.13 2nprA9 THR 49 HA 0.01 0.01 0.47 -0.75 4.39 4.12 2nprA9 THR 49 HB 0.00 -0.21 0.09 -0.04 4.32 4.16 2nprA9 THR 49 HG23 0.01 0.02 0.18 -0.04 1.22 1.39 2nprA9 CYS 50 H 0.00 0.24 0.03 -0.55 8.50 8.22 2nprA9 CYS 50 HA -0.00 -0.02 0.29 -0.75 4.58 4.10 2nprA9 CYS 50 HB2 -0.00 -0.05 -0.03 -0.04 2.97 2.84 2nprA9 CYS 50 HB3 -0.00 0.09 -0.09 -0.04 2.97 2.93 2nprA9 LYS 51 H 0.00 0.02 -0.37 -0.55 8.42 7.52 2nprA9 LYS 51 HA -0.00 0.02 0.29 -0.75 4.32 3.88 2nprA9 LYS 51 HB2 0.00 -0.04 -0.02 -0.04 1.87 1.78 2nprA9 LYS 51 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2nprA9 LYS 51 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 2nprA9 LYS 51 HG3 0.00 0.06 0.02 -0.04 1.46 1.49 2nprA9 LYS 51 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2nprA9 LYS 51 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 2nprA9 LYS 51 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2nprA9 LYS 51 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2nprA9 ASP 52 H 0.00 0.14 -0.86 -0.55 8.40 7.14 2nprA9 ASP 52 HA 0.00 0.17 0.79 -0.75 4.63 4.83 2nprA9 ASP 52 HB2 0.01 0.08 0.03 -0.04 2.71 2.78 2nprA9 ASP 52 HB3 0.00 -0.07 0.15 -0.04 2.70 2.74 2nprA9 ASN 53 H 0.00 0.11 0.04 -0.55 8.53 8.14 2nprA9 ASN 53 HA -0.01 0.11 0.68 -0.75 4.76 4.79 2nprA9 ASN 53 HB2 0.00 -0.04 0.15 -0.04 2.88 2.95 2nprA9 ASN 53 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.79 2nprA9 ASN 53 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2nprA9 ASN 53 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2nprA9 ASN 54 H -0.01 0.23 0.09 -0.55 8.53 8.30 2nprA9 ASN 54 HA -0.01 -0.07 0.25 -0.75 4.76 4.18 2nprA9 ASN 54 HB2 -0.03 0.07 -0.24 -0.04 2.88 2.64 2nprA9 ASN 54 HB3 -0.03 -0.25 -0.03 -0.04 2.79 2.43 2nprA9 ASN 54 HD21 -0.04 0.30 -0.01 -0.04 7.03 7.24 2nprA9 ASN 54 HD22 -0.03 0.09 -0.48 -0.04 7.74 7.27 2nprA9 GLY 55 H 0.00 -0.01 -0.48 -0.55 8.43 7.40 2nprA9 GLY 55 HA2 0.01 0.02 0.16 -0.51 4.01 3.70 2nprA9 GLY 55 HA3 0.01 -0.10 0.15 -0.51 4.01 3.56 2nprA9 GLY 56 H -0.00 -0.20 -0.59 -0.55 8.43 7.09 2nprA9 GLY 56 HA2 0.01 0.16 0.50 -0.51 4.01 4.16 2nprA9 GLY 56 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 2nprA9 CYS 57 H -0.03 0.09 -0.21 -0.55 8.50 7.80 2nprA9 CYS 57 HA -0.09 0.16 0.41 -0.75 4.58 4.30 2nprA9 CYS 57 HB2 -0.04 -0.07 -0.08 -0.04 2.97 2.74 2nprA9 CYS 57 HB3 -0.05 0.06 0.06 -0.04 2.97 3.00 2nprA9 ALA 58 H -0.08 0.18 0.01 -0.55 8.40 7.95 2nprA9 ALA 58 HA -0.13 0.23 0.61 -0.75 4.34 4.29 2nprA9 ALA 58 HB3 -0.18 0.08 -0.24 -0.04 1.41 1.03 2nprA9 PRO 59 HA -0.04 0.12 0.46 -0.51 4.44 4.47 2nprA9 PRO 59 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 2nprA9 PRO 59 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2nprA9 PRO 59 HG2 -0.05 -0.01 0.13 -0.04 2.03 2.06 2nprA9 PRO 59 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2nprA9 PRO 59 HD2 -0.09 0.22 0.25 -0.04 3.68 4.02 2nprA9 PRO 59 HD3 -0.06 0.19 0.18 -0.04 3.65 3.92 2nprA9 GLU 60 H -0.05 0.16 -0.08 -0.55 8.60 8.08 2nprA9 GLU 60 HA -0.03 0.15 0.55 -0.75 4.29 4.21 2nprA9 GLU 60 HB2 -0.04 0.01 0.03 -0.04 2.09 2.04 2nprA9 GLU 60 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.04 2nprA9 GLU 60 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2nprA9 GLU 60 HG3 -0.03 -0.07 -0.04 -0.04 2.34 2.16 2nprA9 ALA 61 H -0.05 0.20 -1.01 -0.55 8.40 6.99 2nprA9 ALA 61 HA -0.04 0.06 0.88 -0.75 4.34 4.48 2nprA9 ALA 61 HB3 -0.07 -0.04 -0.20 -0.04 1.41 1.05 2nprA9 GLU 62 H -0.03 0.88 0.41 -0.55 8.60 9.32 2nprA9 GLU 62 HA -0.02 0.12 0.69 -0.75 4.29 4.32 2nprA9 GLU 62 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 2nprA9 GLU 62 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 2nprA9 GLU 62 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 2nprA9 GLU 62 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2nprA9 CYS 63 H -0.02 0.17 0.20 -0.55 8.50 8.31 2nprA9 CYS 63 HA -0.02 0.18 0.89 -0.75 4.58 4.88 2nprA9 CYS 63 HB2 -0.02 0.03 0.12 -0.04 2.97 3.07 2nprA9 CYS 63 HB3 -0.01 0.05 0.26 -0.04 2.97 3.22 2nprA9 LYS 64 H -0.01 0.51 0.29 -0.55 8.42 8.66 2nprA9 LYS 64 HA -0.01 0.15 0.84 -0.75 4.32 4.55 2nprA9 LYS 64 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.78 2nprA9 LYS 64 HB3 -0.00 0.01 -0.08 -0.04 1.79 1.67 2nprA9 LYS 64 HG2 -0.01 0.07 0.04 -0.04 1.46 1.52 2nprA9 LYS 64 HG3 -0.01 -0.03 -0.42 -0.04 1.46 0.96 2nprA9 LYS 64 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 2nprA9 LYS 64 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 2nprA9 LYS 64 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2nprA9 LYS 64 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2nprA9 MET 65 H -0.00 0.21 0.17 -0.55 8.47 8.30 2nprA9 MET 65 HA 0.00 0.39 1.19 -0.75 4.52 5.35 2nprA9 MET 65 HB2 0.00 0.03 -0.10 -0.04 2.15 2.03 2nprA9 MET 65 HB3 0.00 -0.04 -0.34 -0.04 2.03 1.61 2nprA9 MET 65 HG2 -0.00 -0.10 -0.14 -0.04 2.63 2.35 2nprA9 MET 65 HG3 -0.00 0.05 0.11 -0.04 2.56 2.68 2nprA9 MET 65 HE3 0.00 -0.07 -0.14 -0.04 2.10 1.85 2nprA9 THR 66 H 0.00 0.28 0.20 -0.55 8.28 8.21 2nprA9 THR 66 HA 0.00 0.17 0.47 -0.75 4.39 4.28 2nprA9 THR 66 HB 0.00 -0.04 0.18 -0.04 4.32 4.42 2nprA9 THR 66 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 2nprA9 ASP 67 H 0.00 0.19 0.17 -0.55 8.40 8.22 2nprA9 ASP 67 HA 0.00 0.13 0.40 -0.75 4.63 4.41 2nprA9 ASP 67 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 2nprA9 ASP 67 HB3 0.00 0.06 0.13 -0.04 2.70 2.85 2nprA9 SER 68 H 0.00 -0.07 -0.68 -0.55 8.46 7.17 2nprA9 SER 68 HA 0.00 0.21 0.61 -0.75 4.49 4.56 2nprA9 SER 68 HB2 0.00 -0.10 0.02 -0.04 3.95 3.83 2nprA9 SER 68 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2nprA9 ASN 69 H 0.00 0.46 -0.51 -0.55 8.53 7.94 2nprA9 ASN 69 HA 0.00 0.03 0.22 -0.75 4.76 4.25 2nprA9 ASN 69 HB2 0.00 0.30 0.04 -0.04 2.88 3.18 2nprA9 ASN 69 HB3 0.00 -0.07 0.13 -0.04 2.79 2.81 2nprA9 ASN 69 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.92 2nprA9 ASN 69 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 2nprA9 LYS 70 H 0.00 -0.08 -0.34 -0.55 8.42 7.45 2nprA9 LYS 70 HA 0.01 0.21 0.63 -0.75 4.32 4.42 2nprA9 LYS 70 HB2 0.01 -0.20 0.06 -0.04 1.87 1.70 2nprA9 LYS 70 HB3 0.01 0.09 -0.05 -0.04 1.79 1.80 2nprA9 LYS 70 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 2nprA9 LYS 70 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 2nprA9 LYS 70 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2nprA9 LYS 70 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 2nprA9 LYS 70 HE2 0.01 0.14 -0.14 -0.04 2.99 2.96 2nprA9 LYS 70 HE3 0.00 0.29 -0.35 -0.04 2.99 2.89 2nprA9 ILE 71 H 0.01 0.22 0.20 -0.55 8.25 8.13 2nprA9 ILE 71 HA 0.00 0.00 0.48 -0.75 4.18 3.91 2nprA9 ILE 71 HB 0.01 -0.20 0.14 -0.04 1.89 1.80 2nprA9 ILE 71 HG12 0.00 -0.16 -0.15 -0.04 1.49 1.14 2nprA9 ILE 71 HG13 0.00 0.11 -0.45 -0.04 1.21 0.83 2nprA9 ILE 71 HG23 0.02 0.07 0.14 -0.04 0.93 1.12 2nprA9 ILE 71 HD13 -0.01 0.06 -0.09 -0.04 0.88 0.81 2nprA9 VAL 72 H -0.00 0.65 0.45 -0.55 8.24 8.78 2nprA9 VAL 72 HA 0.00 0.10 0.80 -0.75 4.13 4.27 2nprA9 VAL 72 HB -0.00 0.01 0.14 -0.04 2.12 2.23 2nprA9 VAL 72 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 2nprA9 VAL 72 HG23 0.00 -0.07 -0.15 -0.04 0.95 0.70 2nprA9 CYS 73 H -0.00 0.18 0.14 -0.55 8.50 8.27 2nprA9 CYS 73 HA -0.03 0.13 0.85 -0.75 4.58 4.78 2nprA9 CYS 73 HB2 -0.02 -0.06 -0.07 -0.04 2.97 2.77 2nprA9 CYS 73 HB3 -0.02 0.10 0.17 -0.04 2.97 3.17 2nprA9 LYS 74 H -0.03 0.37 0.15 -0.55 8.42 8.35 2nprA9 LYS 74 HA -0.03 0.16 0.77 -0.75 4.32 4.46 2nprA9 LYS 74 HB2 -0.01 0.06 -0.23 -0.04 1.87 1.65 2nprA9 LYS 74 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 2nprA9 LYS 74 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.23 2nprA9 LYS 74 HG3 -0.02 0.03 -0.31 -0.04 1.46 1.12 2nprA9 LYS 74 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.57 2nprA9 LYS 74 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 2nprA9 LYS 74 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2nprA9 LYS 74 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2nprA9 CYS 75 H -0.04 0.25 0.06 -0.55 8.50 8.23 2nprA9 CYS 75 HA -0.04 0.15 1.04 -0.75 4.58 4.98 2nprA9 CYS 75 HB2 -0.07 -0.04 -0.12 -0.04 2.97 2.70 2nprA9 CYS 75 HB3 -0.05 -0.00 -0.10 -0.04 2.97 2.78 2nprA9 THR 76 H -0.02 0.22 0.10 -0.55 8.28 8.03 2nprA9 THR 76 HA -0.02 0.28 0.63 -0.75 4.39 4.53 2nprA9 THR 76 HB -0.01 0.14 -0.16 -0.04 4.32 4.24 2nprA9 THR 76 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 2nprA9 LYS 77 H -0.02 0.19 0.01 -0.55 8.42 8.05 2nprA9 LYS 77 HA -0.01 0.07 0.42 -0.75 4.32 4.05 2nprA9 LYS 77 HB2 -0.02 0.08 0.21 -0.04 1.87 2.10 2nprA9 LYS 77 HB3 -0.01 0.06 0.20 -0.04 1.79 2.00 2nprA9 LYS 77 HG2 -0.01 0.01 0.07 -0.04 1.46 1.50 2nprA9 LYS 77 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2nprA9 LYS 77 HD2 -0.02 0.00 0.03 -0.04 1.69 1.67 2nprA9 LYS 77 HD3 -0.02 0.02 0.10 -0.04 1.68 1.74 2nprA9 LYS 77 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2nprA9 LYS 77 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 2nprA9 GLU 78 H -0.01 0.81 0.09 -0.55 8.60 8.95 2nprA9 GLU 78 HA -0.00 -0.04 0.37 -0.75 4.29 3.87 2nprA9 GLU 78 HB2 -0.00 -0.04 -0.16 -0.04 2.09 1.84 2nprA9 GLU 78 HB3 -0.00 0.28 0.14 -0.04 1.99 2.37 2nprA9 GLU 78 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 2nprA9 GLU 78 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.22 2nprA9 GLY 79 H -0.00 0.12 0.03 -0.55 8.43 8.03 2nprA9 GLY 79 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2nprA9 GLY 79 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2nprA9 SER 80 H -0.01 -0.04 -0.63 -0.55 8.46 7.24 2nprA9 SER 80 HA -0.01 0.15 0.37 -0.75 4.49 4.25 2nprA9 SER 80 HB2 -0.01 -0.26 -0.27 -0.04 3.95 3.37 2nprA9 SER 80 HB3 -0.02 0.04 -0.45 -0.04 3.93 3.45 2nprA9 GLU 81 H -0.01 -0.01 -0.17 -0.55 8.60 7.88 2nprA9 GLU 81 HA -0.02 0.23 0.81 -0.75 4.29 4.56 2nprA9 GLU 81 HB2 0.00 -0.03 -0.08 -0.04 2.09 1.94 2nprA9 GLU 81 HB3 0.01 0.20 0.18 -0.04 1.99 2.34 2nprA9 GLU 81 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2nprA9 GLU 81 HG3 -0.02 0.06 -0.14 -0.04 2.34 2.20 2nprA9 PRO 82 HA -0.09 -0.00 0.23 -0.51 4.44 4.06 2nprA9 PRO 82 HB2 -0.07 0.06 -0.15 -0.04 2.28 2.07 2nprA9 PRO 82 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.82 2nprA9 PRO 82 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2nprA9 PRO 82 HG3 -0.04 -0.04 0.19 -0.04 2.03 2.09 2nprA9 PRO 82 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 2nprA9 PRO 82 HD3 -0.03 0.61 0.13 -0.04 3.65 4.32 2nprA9 LEU 83 H -0.22 0.02 -0.04 -0.55 8.37 7.59 2nprA9 LEU 83 HA -0.51 0.20 0.90 -0.75 4.35 4.19 2nprA9 LEU 83 HB2 -0.29 0.51 0.24 -0.04 1.64 2.07 2nprA9 LEU 83 HB3 -2.21 -0.10 0.05 -0.04 1.64 -0.66 2nprA9 LEU 83 HG -0.13 0.11 -0.04 -0.04 1.64 1.53 2nprA9 LEU 83 HD13 0.35 -0.01 0.02 -0.04 0.93 1.25 2nprA9 LEU 83 HD23 -0.33 -0.02 0.07 -0.04 0.89 0.57 2nprA9 PHE 84 H -0.25 0.24 0.05 -0.55 8.34 7.84 2nprA9 PHE 84 HA 0.05 0.05 0.35 -0.75 4.62 4.33 2nprA9 PHE 84 HB2 0.10 0.03 0.05 -0.04 3.15 3.29 2nprA9 PHE 84 HB3 0.07 0.04 0.05 -0.04 3.06 3.17 2nprA9 PHE 84 HD2 0.19 -0.04 -0.01 -0.04 7.28 7.38 2nprA9 PHE 84 HE2 0.26 0.04 -0.04 -0.04 7.38 7.61 2nprA9 PHE 84 HZ 0.17 0.14 -0.00 -0.04 7.32 7.59 2nprA9 GLU 85 H 0.50 0.31 0.55 -0.55 8.60 9.41 2nprA9 GLU 85 HA 0.09 0.12 0.66 -0.75 4.29 4.41 2nprA9 GLU 85 HB2 0.28 -0.00 0.15 -0.04 2.09 2.47 2nprA9 GLU 85 HB3 0.03 0.15 0.05 -0.04 1.99 2.18 2nprA9 GLU 85 HG2 0.16 0.04 -0.04 -0.04 2.34 2.46 2nprA9 GLU 85 HG3 0.11 -0.02 -0.00 -0.04 2.34 2.39 2nprA9 GLY 86 H -0.10 0.77 0.01 -0.55 8.43 8.57 2nprA9 GLY 86 HA2 -0.13 -0.18 0.13 -0.51 4.01 3.32 2nprA9 GLY 86 HA3 -0.10 0.21 0.51 -0.51 4.01 4.12 2nprA9 VAL 87 H -0.31 0.15 -0.58 -0.55 8.24 6.96 2nprA9 VAL 87 HA -0.42 0.24 -0.22 -0.75 4.13 2.99 2nprA9 VAL 87 HB -2.01 -0.14 -0.06 -0.04 2.12 -0.12 2nprA9 VAL 87 HG13 -0.59 -0.01 -0.00 -0.04 0.97 0.33 2nprA9 VAL 87 HG23 -0.20 -0.08 0.09 -0.04 0.95 0.72 2nprA9 PHE 88 H -0.44 -0.12 -0.99 -0.55 8.34 6.23 2nprA9 PHE 88 HA -0.18 0.16 0.73 -0.75 4.62 4.57 2nprA9 PHE 88 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.12 2nprA9 PHE 88 HB3 -0.67 0.04 -0.05 -0.04 3.06 2.33 2nprA9 PHE 88 HD2 0.10 0.01 -0.16 -0.04 7.28 7.19 2nprA9 PHE 88 HE2 0.22 -0.01 -0.20 -0.04 7.38 7.35 2nprA9 PHE 88 HZ 0.15 0.08 -0.19 -0.04 7.32 7.32 2nprA9 CYS 89 H -0.07 0.19 -0.13 -0.55 8.50 7.95 2nprA9 CYS 89 HA -0.05 0.43 0.67 -0.75 4.58 4.88 2nprA9 CYS 89 HB2 -0.04 0.00 -0.65 -0.04 2.97 2.23 2nprA9 CYS 89 HB3 -0.08 -0.01 -0.18 -0.04 2.97 2.65 2nprA9 SER 90 H 0.01 0.77 0.09 -0.55 8.46 8.79 2nprA9 SER 90 HA 0.01 0.21 0.52 -0.75 4.49 4.48 2nprA9 SER 90 HB2 0.03 0.01 0.01 -0.04 3.95 3.96 2nprA9 SER 90 HB3 0.04 0.03 -0.43 -0.04 3.93 3.53