============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 -6.803 0.723 -6.257 -99.200 -91.000 HIS 22 0.900 -5.392 -3.508 -7.159 -99.200 -91.000 HIS 25 0.900 -3.134 4.276 -7.605 -99.200 -91.000 HIS 34 0.900 -4.797 -4.541 -0.678 -99.200 -91.000 HIS 35 0.900 -3.640 -1.902 7.684 -99.200 -91.000 TYR 43 0.840 -3.512 -8.026 -0.156 -99.200 -91.000 HIS 52 0.900 -9.240 1.574 9.124 -99.200 -91.000 TYR 65 0.840 -13.992 3.588 4.614 -99.200 -91.000 TYR 66 0.840 -12.881 11.659 7.776 -99.200 -91.000 HIS 67 0.900 -7.026 9.045 10.863 -99.200 -91.000 HIS 70 0.900 -9.915 11.120 2.565 -99.200 -91.000 PHE 76 1.000 -0.226 0.591 8.891 -99.200 -91.000 HIS 83 0.900 -3.162 10.609 -5.280 -99.200 -91.000 HIS 106 0.900 -13.848 12.900 -2.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpnA17 ALA 1 HA -0.57 -0.09 0.12 -0.75 4.34 3.04 2bpnA17 ALA 1 HB3 -0.12 -0.01 0.01 -0.04 1.41 1.24 2bpnA17 PRO 2 HA -0.17 -0.07 0.38 -0.51 4.44 4.08 2bpnA17 PRO 2 HB2 -0.09 0.00 0.08 -0.04 2.28 2.23 2bpnA17 PRO 2 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 2bpnA17 PRO 2 HG2 -0.10 0.00 0.07 -0.04 2.03 1.97 2bpnA17 PRO 2 HG3 -0.14 0.01 0.09 -0.04 2.03 1.95 2bpnA17 PRO 2 HD2 -0.15 0.09 0.15 -0.04 3.68 3.73 2bpnA17 PRO 2 HD3 -0.25 0.11 0.14 -0.04 3.65 3.61 2bpnA17 LYS 3 H -0.10 -0.02 0.16 -0.55 8.42 7.91 2bpnA17 LYS 3 HA -0.06 -0.09 0.39 -0.75 4.32 3.81 2bpnA17 LYS 3 HB2 -0.06 0.20 0.27 -0.04 1.87 2.23 2bpnA17 LYS 3 HB3 -0.05 -0.10 0.05 -0.04 1.79 1.65 2bpnA17 LYS 3 HG2 -0.06 -0.16 -0.48 -0.04 1.46 0.72 2bpnA17 LYS 3 HG3 -0.06 0.17 -0.40 -0.04 1.46 1.13 2bpnA17 LYS 3 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.53 2bpnA17 LYS 3 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.55 2bpnA17 LYS 3 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.84 2bpnA17 LYS 3 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2bpnA17 ALA 4 H -0.06 0.06 0.06 -0.55 8.40 7.92 2bpnA17 ALA 4 HA -0.18 0.32 0.97 -0.75 4.34 4.70 2bpnA17 ALA 4 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.40 2bpnA17 PRO 5 HA -0.03 -0.03 0.29 -0.51 4.44 4.17 2bpnA17 PRO 5 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 2bpnA17 PRO 5 HB3 0.01 -0.02 0.09 -0.04 2.02 2.07 2bpnA17 PRO 5 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2bpnA17 PRO 5 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.01 2bpnA17 PRO 5 HD2 -0.19 0.12 0.19 -0.04 3.68 3.76 2bpnA17 PRO 5 HD3 -0.09 0.35 -0.40 -0.04 3.65 3.47 2bpnA17 ALA 6 H 0.01 0.07 0.18 -0.55 8.40 8.11 2bpnA17 ALA 6 HA 0.01 0.11 0.71 -0.75 4.34 4.42 2bpnA17 ALA 6 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2bpnA17 ASP 7 H 0.02 0.04 0.18 -0.55 8.40 8.08 2bpnA17 ASP 7 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 2bpnA17 ASP 7 HB2 0.00 0.09 -0.03 -0.04 2.71 2.73 2bpnA17 ASP 7 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.76 2bpnA17 GLY 8 H 0.03 0.03 0.20 -0.55 8.43 8.14 2bpnA17 GLY 8 HA2 0.04 0.25 0.87 -0.51 4.01 4.65 2bpnA17 GLY 8 HA3 0.03 -0.01 0.26 -0.51 4.01 3.78 2bpnA17 LEU 9 H 0.08 -0.03 0.16 -0.55 8.37 8.03 2bpnA17 LEU 9 HA 0.09 0.19 0.93 -0.75 4.35 4.80 2bpnA17 LEU 9 HB2 0.15 0.04 0.04 -0.04 1.64 1.83 2bpnA17 LEU 9 HB3 0.18 0.01 0.03 -0.04 1.64 1.82 2bpnA17 LEU 9 HG 0.33 0.09 0.13 -0.04 1.64 2.15 2bpnA17 LEU 9 HD13 0.13 0.00 -0.26 -0.04 0.93 0.76 2bpnA17 LEU 9 HD23 0.42 0.00 -0.02 -0.04 0.89 1.25 2bpnA17 LYS 10 H 0.07 0.30 0.18 -0.55 8.42 8.41 2bpnA17 LYS 10 HA 0.07 0.14 0.93 -0.75 4.32 4.71 2bpnA17 LYS 10 HB2 0.03 0.02 -0.23 -0.04 1.87 1.66 2bpnA17 LYS 10 HB3 0.04 -0.03 -0.30 -0.04 1.79 1.47 2bpnA17 LYS 10 HG2 0.04 -0.03 -0.35 -0.04 1.46 1.07 2bpnA17 LYS 10 HG3 0.03 0.03 -0.15 -0.04 1.46 1.32 2bpnA17 LYS 10 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2bpnA17 LYS 10 HD3 0.04 -0.03 0.15 -0.04 1.68 1.80 2bpnA17 LYS 10 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2bpnA17 LYS 10 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2bpnA17 MET 11 H 0.02 0.81 0.24 -0.55 8.47 8.99 2bpnA17 MET 11 HA 0.04 0.11 0.93 -0.75 4.52 4.85 2bpnA17 MET 11 HB2 -0.03 0.05 0.27 -0.04 2.15 2.40 2bpnA17 MET 11 HB3 0.03 -0.08 0.10 -0.04 2.03 2.04 2bpnA17 MET 11 HG2 0.01 -0.10 -0.20 -0.04 2.63 2.30 2bpnA17 MET 11 HG3 -0.08 0.12 0.04 -0.04 2.56 2.60 2bpnA17 MET 11 HE3 -0.18 0.01 0.00 -0.04 2.10 1.90 2bpnA17 GLU 12 H 0.05 0.24 0.05 -0.55 8.60 8.39 2bpnA17 GLU 12 HA 0.05 0.26 0.74 -0.75 4.29 4.59 2bpnA17 GLU 12 HB2 0.04 0.08 0.05 -0.04 2.09 2.21 2bpnA17 GLU 12 HB3 0.03 -0.05 -0.19 -0.04 1.99 1.75 2bpnA17 GLU 12 HG2 0.03 0.02 -0.09 -0.04 2.34 2.27 2bpnA17 GLU 12 HG3 0.04 0.01 -0.00 -0.04 2.34 2.34 2bpnA17 ALA 13 H 0.11 0.13 -0.02 -0.55 8.40 8.07 2bpnA17 ALA 13 HA 0.06 0.17 0.62 -0.75 4.34 4.43 2bpnA17 ALA 13 HB3 0.13 -0.00 0.08 -0.04 1.41 1.58 2bpnA17 THR 14 H 0.10 -0.00 -0.26 -0.55 8.28 7.57 2bpnA17 THR 14 HA 0.08 0.27 0.82 -0.75 4.39 4.81 2bpnA17 THR 14 HB 0.11 0.01 0.11 -0.04 4.32 4.51 2bpnA17 THR 14 HG23 0.21 0.00 -0.12 -0.04 1.22 1.27 2bpnA17 LYS 15 H 0.06 0.15 0.05 -0.55 8.42 8.12 2bpnA17 LYS 15 HA 0.04 0.21 0.63 -0.75 4.32 4.45 2bpnA17 LYS 15 HB2 0.02 -0.01 0.11 -0.04 1.87 1.96 2bpnA17 LYS 15 HB3 0.02 0.03 0.18 -0.04 1.79 1.98 2bpnA17 LYS 15 HG2 0.03 0.06 -0.14 -0.04 1.46 1.37 2bpnA17 LYS 15 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 2bpnA17 LYS 15 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2bpnA17 LYS 15 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2bpnA17 LYS 15 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2bpnA17 LYS 15 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2bpnA17 GLN 16 H 0.06 0.04 -0.94 -0.55 8.47 7.09 2bpnA17 GLN 16 HA 0.07 0.21 0.54 -0.75 4.36 4.44 2bpnA17 GLN 16 HB2 0.14 -0.16 -0.20 -0.04 2.15 1.89 2bpnA17 GLN 16 HB3 0.19 0.02 -0.07 -0.04 2.02 2.12 2bpnA17 GLN 16 HG2 0.09 0.21 0.04 -0.04 2.40 2.70 2bpnA17 GLN 16 HG3 0.23 -0.06 -0.03 -0.04 2.39 2.49 2bpnA17 GLN 16 HE21 0.08 -0.05 0.05 -0.04 6.97 7.01 2bpnA17 GLN 16 HE22 0.10 0.07 -0.01 -0.04 7.69 7.81 2bpnA17 PRO 17 HA 0.02 0.12 0.65 -0.51 4.44 4.72 2bpnA17 PRO 17 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 2bpnA17 PRO 17 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 2bpnA17 PRO 17 HG2 0.02 0.05 0.18 -0.04 2.03 2.25 2bpnA17 PRO 17 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2bpnA17 PRO 17 HD2 0.05 0.16 0.14 -0.04 3.68 3.99 2bpnA17 PRO 17 HD3 0.04 0.12 -0.02 -0.04 3.65 3.76 2bpnA17 VAL 18 H -0.01 0.84 0.35 -0.55 8.24 8.87 2bpnA17 VAL 18 HA -0.05 0.26 1.04 -0.75 4.13 4.63 2bpnA17 VAL 18 HB -0.10 -0.04 0.18 -0.04 2.12 2.12 2bpnA17 VAL 18 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.76 2bpnA17 VAL 18 HG23 -0.24 -0.02 -0.32 -0.04 0.95 0.33 2bpnA17 VAL 19 H 0.00 0.24 0.18 -0.55 8.24 8.11 2bpnA17 VAL 19 HA 0.05 0.03 0.81 -0.75 4.13 4.26 2bpnA17 VAL 19 HB 0.02 0.03 0.06 -0.04 2.12 2.19 2bpnA17 VAL 19 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2bpnA17 VAL 19 HG23 0.03 0.03 -0.08 -0.04 0.95 0.90 2bpnA17 PHE 20 H 0.13 0.59 0.30 -0.55 8.34 8.81 2bpnA17 PHE 20 HA -0.04 0.09 0.72 -0.75 4.62 4.64 2bpnA17 PHE 20 HB2 -0.18 0.09 -0.08 -0.04 3.15 2.95 2bpnA17 PHE 20 HB3 -0.12 -0.01 -0.05 -0.04 3.06 2.83 2bpnA17 PHE 20 HD2 -0.35 0.00 -0.05 -0.04 7.28 6.84 2bpnA17 PHE 20 HE2 -0.69 0.03 -0.12 -0.04 7.38 6.55 2bpnA17 PHE 20 HZ -0.72 0.07 -0.11 -0.04 7.32 6.51 2bpnA17 ASN 21 H -0.24 0.22 0.12 -0.55 8.53 8.08 2bpnA17 ASN 21 HA -0.31 0.18 0.99 -0.75 4.76 4.86 2bpnA17 ASN 21 HB2 -0.12 -0.13 0.09 -0.04 2.88 2.68 2bpnA17 ASN 21 HB3 -0.09 -0.01 0.15 -0.04 2.79 2.81 2bpnA17 ASN 21 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 2bpnA17 ASN 21 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.73 2bpnA17 HIS 22 H -0.21 0.24 0.12 -0.55 8.41 8.02 2bpnA17 HIS 22 HA -0.28 0.17 0.26 -0.75 4.63 4.03 2bpnA17 HIS 22 HB2 -0.05 0.03 0.05 -0.04 3.26 3.25 2bpnA17 HIS 22 HB3 0.02 0.06 -0.02 -0.04 3.20 3.21 2bpnA17 HIS 22 HD2 0.08 -0.04 -0.08 -0.04 6.97 6.88 2bpnA17 HIS 22 HE1 0.55 0.04 -0.01 -0.04 7.75 8.28 2bpnA17 SER 23 H -0.06 -0.02 -0.41 -0.55 8.46 7.43 2bpnA17 SER 23 HA 0.01 0.15 0.39 -0.75 4.49 4.28 2bpnA17 SER 23 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 2bpnA17 SER 23 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 2bpnA17 THR 24 H -0.08 0.30 -0.26 -0.55 8.28 7.69 2bpnA17 THR 24 HA -0.12 0.12 0.59 -0.75 4.39 4.23 2bpnA17 THR 24 HB -0.15 0.02 0.14 -0.04 4.32 4.29 2bpnA17 THR 24 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.11 2bpnA17 HIS 25 H 0.01 0.20 -0.95 -0.55 8.41 7.12 2bpnA17 HIS 25 HA 0.03 0.05 0.53 -0.75 4.63 4.49 2bpnA17 HIS 25 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.23 2bpnA17 HIS 25 HB3 0.14 -0.01 0.09 -0.04 3.20 3.38 2bpnA17 HIS 25 HD2 0.12 -0.03 -0.02 -0.04 6.97 6.99 2bpnA17 HIS 25 HE1 0.09 -0.05 -0.04 -0.04 7.75 7.71 2bpnA17 LYS 26 H 0.03 0.15 -0.03 -0.55 8.42 8.01 2bpnA17 LYS 26 HA 0.12 0.23 0.94 -0.75 4.32 4.85 2bpnA17 LYS 26 HB2 0.05 -0.05 0.15 -0.04 1.87 1.97 2bpnA17 LYS 26 HB3 0.07 0.13 0.03 -0.04 1.79 1.97 2bpnA17 LYS 26 HG2 0.01 0.23 0.15 -0.04 1.46 1.80 2bpnA17 LYS 26 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.29 2bpnA17 LYS 26 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 2bpnA17 LYS 26 HD3 0.01 -0.10 0.09 -0.04 1.68 1.64 2bpnA17 LYS 26 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 2bpnA17 LYS 26 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2bpnA17 SER 27 H 0.04 0.06 -0.12 -0.55 8.46 7.88 2bpnA17 SER 27 HA 0.03 0.22 0.80 -0.75 4.49 4.79 2bpnA17 SER 27 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2bpnA17 SER 27 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 2bpnA17 VAL 28 H 0.09 0.27 -0.61 -0.55 8.24 7.44 2bpnA17 VAL 28 HA 0.05 0.14 0.81 -0.75 4.13 4.38 2bpnA17 VAL 28 HB 0.13 0.06 -0.12 -0.04 2.12 2.14 2bpnA17 VAL 28 HG13 0.06 0.05 -0.11 -0.04 0.97 0.93 2bpnA17 VAL 28 HG23 0.07 0.07 -0.26 -0.04 0.95 0.79 2bpnA17 LYS 29 H 0.04 0.14 0.08 -0.55 8.42 8.12 2bpnA17 LYS 29 HA 0.06 0.10 0.42 -0.75 4.32 4.15 2bpnA17 LYS 29 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 2bpnA17 LYS 29 HB3 0.02 -0.04 0.00 -0.04 1.79 1.74 2bpnA17 LYS 29 HG2 0.05 -0.06 0.12 -0.04 1.46 1.52 2bpnA17 LYS 29 HG3 0.03 0.07 0.04 -0.04 1.46 1.55 2bpnA17 LYS 29 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2bpnA17 LYS 29 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 2bpnA17 LYS 29 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 2bpnA17 LYS 29 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2bpnA17 CYS 30 H 0.11 0.19 0.21 -0.55 8.50 8.46 2bpnA17 CYS 30 HA 0.19 0.14 0.42 -0.75 4.58 4.58 2bpnA17 CYS 30 HB2 0.28 0.02 0.03 -0.04 2.97 3.26 2bpnA17 CYS 30 HB3 0.41 0.11 0.13 -0.04 2.97 3.57 2bpnA17 GLY 31 H 0.05 -0.01 -0.38 -0.55 8.43 7.55 2bpnA17 GLY 31 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.65 2bpnA17 GLY 31 HA3 -0.02 0.42 0.27 -0.51 4.01 4.17 2bpnA17 ASP 32 H -0.00 0.54 -0.72 -0.55 8.40 7.67 2bpnA17 ASP 32 HA -0.06 0.06 0.50 -0.75 4.63 4.39 2bpnA17 ASP 32 HB2 0.01 -0.10 0.06 -0.04 2.71 2.65 2bpnA17 ASP 32 HB3 0.00 0.06 -0.07 -0.04 2.70 2.64 2bpnA17 CYS 33 H -0.10 0.13 -0.16 -0.55 8.50 7.82 2bpnA17 CYS 33 HA -0.18 0.23 0.84 -0.75 4.58 4.71 2bpnA17 CYS 33 HB2 -0.24 -0.01 0.08 -0.04 2.97 2.76 2bpnA17 CYS 33 HB3 -0.63 0.02 -0.05 -0.04 2.97 2.27 2bpnA17 HIS 34 H -0.23 0.47 0.19 -0.55 8.41 8.30 2bpnA17 HIS 34 HA -0.38 0.12 0.75 -0.75 4.63 4.37 2bpnA17 HIS 34 HB2 -0.78 -0.05 0.19 -0.04 3.26 2.59 2bpnA17 HIS 34 HB3 -1.23 0.30 0.18 -0.04 3.20 2.40 2bpnA17 HIS 34 HD2 -0.10 -0.09 0.11 -0.04 6.97 6.85 2bpnA17 HIS 34 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 2bpnA17 HIS 35 H -0.24 0.32 -0.06 -0.55 8.41 7.88 2bpnA17 HIS 35 HA -0.25 0.12 0.43 -0.75 4.63 4.17 2bpnA17 HIS 35 HB2 -0.94 -0.02 0.05 -0.04 3.26 2.32 2bpnA17 HIS 35 HB3 -0.39 0.09 -0.04 -0.04 3.20 2.81 2bpnA17 HIS 35 HD2 0.31 0.10 0.03 -0.04 6.97 7.37 2bpnA17 HIS 35 HE1 0.19 -0.09 -0.11 -0.04 7.75 7.70 2bpnA17 PRO 36 HA 0.08 0.00 0.37 -0.51 4.44 4.38 2bpnA17 PRO 36 HB2 0.07 -0.06 -0.05 -0.04 2.28 2.20 2bpnA17 PRO 36 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 2bpnA17 PRO 36 HG2 0.05 -0.00 0.15 -0.04 2.03 2.19 2bpnA17 PRO 36 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2bpnA17 PRO 36 HD2 -0.26 0.11 0.20 -0.04 3.68 3.70 2bpnA17 PRO 36 HD3 -0.10 0.19 0.24 -0.04 3.65 3.94 2bpnA17 VAL 37 H 0.11 0.39 0.02 -0.55 8.24 8.21 2bpnA17 VAL 37 HA 0.20 0.17 0.91 -0.75 4.13 4.66 2bpnA17 VAL 37 HB 0.09 0.06 -0.04 -0.04 2.12 2.19 2bpnA17 VAL 37 HG13 0.17 -0.03 0.02 -0.04 0.97 1.09 2bpnA17 VAL 37 HG23 0.14 0.01 -0.22 -0.04 0.95 0.84 2bpnA17 ASN 38 H 0.08 0.17 0.10 -0.55 8.53 8.34 2bpnA17 ASN 38 HA 0.04 0.01 0.29 -0.75 4.76 4.35 2bpnA17 ASN 38 HB2 0.04 0.05 -0.38 -0.04 2.88 2.56 2bpnA17 ASN 38 HB3 0.03 0.05 0.16 -0.04 2.79 2.98 2bpnA17 ASN 38 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2bpnA17 ASN 38 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2bpnA17 GLY 39 H 0.07 -0.05 -0.91 -0.55 8.43 6.99 2bpnA17 GLY 39 HA2 0.04 0.04 0.35 -0.51 4.01 3.92 2bpnA17 GLY 39 HA3 0.05 -0.05 0.13 -0.51 4.01 3.62 2bpnA17 LYS 40 H 0.07 -0.01 -0.23 -0.55 8.42 7.69 2bpnA17 LYS 40 HA 0.04 -0.06 0.39 -0.75 4.32 3.94 2bpnA17 LYS 40 HB2 0.03 0.15 0.22 -0.04 1.87 2.23 2bpnA17 LYS 40 HB3 0.04 0.05 -0.30 -0.04 1.79 1.54 2bpnA17 LYS 40 HG2 0.04 0.10 -0.29 -0.04 1.46 1.28 2bpnA17 LYS 40 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 2bpnA17 LYS 40 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 2bpnA17 LYS 40 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2bpnA17 LYS 40 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.88 2bpnA17 LYS 40 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.90 2bpnA17 GLU 41 H 0.06 0.08 0.07 -0.55 8.60 8.28 2bpnA17 GLU 41 HA 0.09 -0.01 0.30 -0.75 4.29 3.92 2bpnA17 GLU 41 HB2 0.10 -0.06 0.10 -0.04 2.09 2.18 2bpnA17 GLU 41 HB3 0.32 0.10 -0.12 -0.04 1.99 2.26 2bpnA17 GLU 41 HG2 0.14 0.22 -0.04 -0.04 2.34 2.62 2bpnA17 GLU 41 HG3 0.08 -0.11 0.05 -0.04 2.34 2.32 2bpnA17 ASP 42 H 0.04 0.36 0.19 -0.55 8.40 8.44 2bpnA17 ASP 42 HA 0.13 0.17 1.01 -0.75 4.63 5.19 2bpnA17 ASP 42 HB2 0.04 0.04 0.09 -0.04 2.71 2.83 2bpnA17 ASP 42 HB3 -0.05 0.09 0.10 -0.04 2.70 2.80 2bpnA17 TYR 43 H 0.18 0.09 0.12 -0.55 8.29 8.13 2bpnA17 TYR 43 HA 0.05 0.19 0.78 -0.75 4.56 4.84 2bpnA17 TYR 43 HB2 -0.12 -0.09 0.01 -0.04 3.06 2.83 2bpnA17 TYR 43 HB3 -0.23 0.04 0.18 -0.04 2.98 2.93 2bpnA17 TYR 43 HD2 -0.42 -0.11 -0.42 -0.04 7.15 6.16 2bpnA17 TYR 43 HE2 -0.13 -0.10 -0.10 -0.04 6.85 6.48 2bpnA17 ARG 44 H 0.07 0.03 -0.01 -0.55 8.46 8.00 2bpnA17 ARG 44 HA 0.07 0.18 0.71 -0.75 4.34 4.54 2bpnA17 ARG 44 HB2 0.04 0.12 -0.05 -0.04 1.90 1.96 2bpnA17 ARG 44 HB3 0.04 -0.09 0.11 -0.04 1.80 1.81 2bpnA17 ARG 44 HG2 0.05 0.05 -0.05 -0.04 1.67 1.67 2bpnA17 ARG 44 HG3 0.06 -0.13 0.06 -0.04 1.67 1.62 2bpnA17 ARG 44 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2bpnA17 ARG 44 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 2bpnA17 LYS 45 H 0.04 0.05 0.08 -0.55 8.42 8.04 2bpnA17 LYS 45 HA 0.05 0.02 0.30 -0.75 4.32 3.94 2bpnA17 LYS 45 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 2bpnA17 LYS 45 HB3 0.03 -0.08 0.06 -0.04 1.79 1.75 2bpnA17 LYS 45 HG2 0.04 0.07 0.10 -0.04 1.46 1.63 2bpnA17 LYS 45 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 2bpnA17 LYS 45 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 2bpnA17 LYS 45 HD3 0.04 0.03 0.05 -0.04 1.68 1.75 2bpnA17 LYS 45 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2bpnA17 LYS 45 HE3 0.03 0.05 0.04 -0.04 2.99 3.06 2bpnA17 CYS 46 H 0.07 0.04 0.13 -0.55 8.50 8.20 2bpnA17 CYS 46 HA 0.09 0.19 0.40 -0.75 4.58 4.51 2bpnA17 CYS 46 HB2 0.26 -0.15 0.14 -0.04 2.97 3.18 2bpnA17 CYS 46 HB3 0.22 0.06 0.03 -0.04 2.97 3.24 2bpnA17 GLY 47 H -0.00 -0.10 -0.12 -0.55 8.43 7.66 2bpnA17 GLY 47 HA2 -0.49 -0.11 0.33 -0.51 4.01 3.23 2bpnA17 GLY 47 HA3 -0.28 0.30 0.54 -0.51 4.01 4.06 2bpnA17 THR 48 H -0.09 -0.05 -0.05 -0.55 8.28 7.54 2bpnA17 THR 48 HA -0.04 -0.03 0.27 -0.75 4.39 3.84 2bpnA17 THR 48 HB -0.01 0.09 -0.19 -0.04 4.32 4.17 2bpnA17 THR 48 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 2bpnA17 ALA 49 H -0.02 0.13 0.09 -0.55 8.40 8.04 2bpnA17 ALA 49 HA -0.04 0.11 0.66 -0.75 4.34 4.32 2bpnA17 ALA 49 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2bpnA17 GLY 50 H -0.04 0.20 0.11 -0.55 8.43 8.16 2bpnA17 GLY 50 HA2 -0.03 0.19 0.81 -0.51 4.01 4.48 2bpnA17 GLY 50 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 2bpnA17 CYS 51 H -0.06 0.24 -0.35 -0.55 8.50 7.79 2bpnA17 CYS 51 HA -0.14 0.16 0.89 -0.75 4.58 4.73 2bpnA17 CYS 51 HB2 -0.04 0.56 0.18 -0.04 2.97 3.63 2bpnA17 CYS 51 HB3 -0.18 -0.03 0.18 -0.04 2.97 2.90 2bpnA17 HIS 52 H -0.17 0.33 0.21 -0.55 8.41 8.23 2bpnA17 HIS 52 HA -0.01 0.05 0.54 -0.75 4.63 4.46 2bpnA17 HIS 52 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 2bpnA17 HIS 52 HB3 0.14 -0.06 -0.04 -0.04 3.20 3.20 2bpnA17 HIS 52 HD2 0.11 0.30 0.18 -0.04 6.97 7.51 2bpnA17 HIS 52 HE1 0.06 -0.10 0.10 -0.04 7.75 7.76 2bpnA17 ASP 53 H -0.04 0.39 0.38 -0.55 8.40 8.58 2bpnA17 ASP 53 HA -0.13 0.18 0.80 -0.75 4.63 4.72 2bpnA17 ASP 53 HB2 -0.06 -0.06 0.09 -0.04 2.71 2.65 2bpnA17 ASP 53 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.66 2bpnA17 SER 54 H 0.02 0.32 -0.24 -0.55 8.46 8.01 2bpnA17 SER 54 HA 0.01 0.18 0.87 -0.75 4.49 4.79 2bpnA17 SER 54 HB2 -0.00 0.02 -0.15 -0.04 3.95 3.77 2bpnA17 SER 54 HB3 0.02 0.21 -0.34 -0.04 3.93 3.78 2bpnA17 MET 55 H 0.05 0.23 0.00 -0.55 8.47 8.20 2bpnA17 MET 55 HA 0.17 0.15 0.91 -0.75 4.52 5.00 2bpnA17 MET 55 HB2 0.07 0.03 0.13 -0.04 2.15 2.34 2bpnA17 MET 55 HB3 0.12 0.01 0.12 -0.04 2.03 2.24 2bpnA17 MET 55 HG2 0.09 -0.03 -0.95 -0.04 2.63 1.69 2bpnA17 MET 55 HG3 0.03 0.07 -0.23 -0.04 2.56 2.39 2bpnA17 MET 55 HE3 -0.11 0.01 -0.10 -0.04 2.10 1.86 2bpnA17 ASP 56 H 0.11 0.10 -0.11 -0.55 8.40 7.94 2bpnA17 ASP 56 HA 0.07 0.31 0.93 -0.75 4.63 5.18 2bpnA17 ASP 56 HB2 0.04 -0.04 -0.09 -0.04 2.71 2.58 2bpnA17 ASP 56 HB3 0.05 -0.06 -0.07 -0.04 2.70 2.58 2bpnA17 LYS 57 H 0.05 0.21 0.04 -0.55 8.42 8.17 2bpnA17 LYS 57 HA 0.14 0.20 0.92 -0.75 4.32 4.83 2bpnA17 LYS 57 HB2 0.01 -0.01 -0.04 -0.04 1.87 1.79 2bpnA17 LYS 57 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 2bpnA17 LYS 57 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.36 2bpnA17 LYS 57 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.38 2bpnA17 LYS 57 HD2 0.04 0.02 -0.28 -0.04 1.69 1.43 2bpnA17 LYS 57 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 2bpnA17 LYS 57 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 2bpnA17 LYS 57 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2bpnA17 LYS 58 H 0.12 0.28 -0.20 -0.55 8.42 8.06 2bpnA17 LYS 58 HA 0.03 0.08 0.31 -0.75 4.32 3.99 2bpnA17 LYS 58 HB2 0.02 -0.08 -0.39 -0.04 1.87 1.38 2bpnA17 LYS 58 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 2bpnA17 LYS 58 HG2 0.01 0.06 0.25 -0.04 1.46 1.74 2bpnA17 LYS 58 HG3 0.01 -0.01 0.15 -0.04 1.46 1.57 2bpnA17 LYS 58 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2bpnA17 LYS 58 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 2bpnA17 LYS 58 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2bpnA17 LYS 58 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2bpnA17 ASP 59 H -0.00 0.10 -0.01 -0.55 8.40 7.95 2bpnA17 ASP 59 HA -0.06 0.05 0.37 -0.75 4.63 4.24 2bpnA17 ASP 59 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 2bpnA17 ASP 59 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 2bpnA17 LYS 60 H -0.15 0.08 0.25 -0.55 8.42 8.04 2bpnA17 LYS 60 HA -0.37 0.15 0.89 -0.75 4.32 4.24 2bpnA17 LYS 60 HB2 -0.20 -0.01 0.08 -0.04 1.87 1.70 2bpnA17 LYS 60 HB3 -0.21 0.00 0.17 -0.04 1.79 1.71 2bpnA17 LYS 60 HG2 -0.03 0.09 -0.59 -0.04 1.46 0.88 2bpnA17 LYS 60 HG3 -0.04 0.06 0.01 -0.04 1.46 1.45 2bpnA17 LYS 60 HD2 0.08 -0.04 0.02 -0.04 1.69 1.70 2bpnA17 LYS 60 HD3 0.16 -0.03 -0.04 -0.04 1.68 1.73 2bpnA17 LYS 60 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2bpnA17 LYS 60 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2bpnA17 SER 61 H -0.20 -0.08 0.08 -0.55 8.46 7.71 2bpnA17 SER 61 HA -0.20 0.19 0.36 -0.75 4.49 4.09 2bpnA17 SER 61 HB2 -0.10 0.02 0.17 -0.04 3.95 4.00 2bpnA17 SER 61 HB3 -0.08 -0.14 0.10 -0.04 3.93 3.77 2bpnA17 ALA 62 H -0.04 0.16 0.14 -0.55 8.40 8.12 2bpnA17 ALA 62 HA 0.17 0.22 0.46 -0.75 4.34 4.44 2bpnA17 ALA 62 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2bpnA17 LYS 63 H -0.01 -0.16 -0.61 -0.55 8.42 7.08 2bpnA17 LYS 63 HA 0.03 0.25 0.52 -0.75 4.32 4.37 2bpnA17 LYS 63 HB2 -0.03 -0.11 -0.05 -0.04 1.87 1.63 2bpnA17 LYS 63 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 2bpnA17 LYS 63 HG2 -0.05 0.11 -0.07 -0.04 1.46 1.41 2bpnA17 LYS 63 HG3 -0.05 0.04 -0.22 -0.04 1.46 1.19 2bpnA17 LYS 63 HD2 -0.04 -0.13 -0.02 -0.04 1.69 1.45 2bpnA17 LYS 63 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 2bpnA17 LYS 63 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.85 2bpnA17 LYS 63 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2bpnA17 GLY 64 H -0.03 0.09 -0.48 -0.55 8.43 7.46 2bpnA17 GLY 64 HA2 -0.17 0.10 0.14 -0.51 4.01 3.57 2bpnA17 GLY 64 HA3 -0.09 -0.02 0.28 -0.51 4.01 3.68 2bpnA17 TYR 65 H 0.09 0.41 0.30 -0.55 8.29 8.55 2bpnA17 TYR 65 HA -0.03 0.18 0.43 -0.75 4.56 4.40 2bpnA17 TYR 65 HB2 0.04 0.14 0.12 -0.04 3.06 3.32 2bpnA17 TYR 65 HB3 0.06 -0.15 0.21 -0.04 2.98 3.06 2bpnA17 TYR 65 HD2 0.02 0.02 -0.01 -0.04 7.15 7.13 2bpnA17 TYR 65 HE2 0.01 -0.06 -0.08 -0.04 6.85 6.68 2bpnA17 TYR 66 H 0.06 0.18 0.05 -0.55 8.29 8.03 2bpnA17 TYR 66 HA -0.03 0.14 0.31 -0.75 4.56 4.22 2bpnA17 TYR 66 HB2 -0.50 0.05 0.07 -0.04 3.06 2.64 2bpnA17 TYR 66 HB3 -0.10 0.01 0.09 -0.04 2.98 2.93 2bpnA17 TYR 66 HD2 -0.12 -0.02 -0.20 -0.04 7.15 6.76 2bpnA17 TYR 66 HE2 -0.02 0.16 0.00 -0.04 6.85 6.96 2bpnA17 HIS 67 H -0.27 0.03 -1.20 -0.55 8.41 6.42 2bpnA17 HIS 67 HA -0.06 -0.00 0.62 -0.75 4.63 4.44 2bpnA17 HIS 67 HB2 -0.41 -0.07 0.05 -0.04 3.26 2.80 2bpnA17 HIS 67 HB3 -0.28 -0.01 -0.04 -0.04 3.20 2.83 2bpnA17 HIS 67 HD2 -0.03 -0.15 0.11 -0.04 6.97 6.85 2bpnA17 HIS 67 HE1 -0.06 -0.20 -0.10 -0.04 7.75 7.35 2bpnA17 VAL 68 H -0.09 0.51 -0.19 -0.55 8.24 7.92 2bpnA17 VAL 68 HA -0.24 0.12 0.68 -0.75 4.13 3.93 2bpnA17 VAL 68 HB -0.29 -0.01 0.20 -0.04 2.12 1.98 2bpnA17 VAL 68 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2bpnA17 VAL 68 HG23 -0.51 0.02 0.09 -0.04 0.95 0.51 2bpnA17 MET 69 H -0.02 0.06 -0.90 -0.55 8.47 7.06 2bpnA17 MET 69 HA -0.18 0.07 0.52 -0.75 4.52 4.18 2bpnA17 MET 69 HB2 -0.25 -0.05 0.17 -0.04 2.15 1.98 2bpnA17 MET 69 HB3 -0.24 0.08 0.10 -0.04 2.03 1.93 2bpnA17 MET 69 HG2 -0.18 -0.01 -0.76 -0.04 2.63 1.65 2bpnA17 MET 69 HG3 -0.00 -0.15 -0.07 -0.04 2.56 2.30 2bpnA17 MET 69 HE3 -0.13 0.02 -0.07 -0.04 2.10 1.88 2bpnA17 HIS 70 H -0.03 0.28 -0.11 -0.55 8.41 8.00 2bpnA17 HIS 70 HA -0.04 -0.07 0.66 -0.75 4.63 4.42 2bpnA17 HIS 70 HB2 0.10 0.13 0.22 -0.04 3.26 3.67 2bpnA17 HIS 70 HB3 0.05 -0.04 0.09 -0.04 3.20 3.25 2bpnA17 HIS 70 HD2 0.04 -0.03 0.04 -0.04 6.97 6.97 2bpnA17 HIS 70 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.61 2bpnA17 ASP 71 H 0.08 0.19 0.22 -0.55 8.40 8.34 2bpnA17 ASP 71 HA 0.04 0.02 0.38 -0.75 4.63 4.31 2bpnA17 ASP 71 HB2 0.04 0.02 0.22 -0.04 2.71 2.95 2bpnA17 ASP 71 HB3 -0.28 0.18 0.04 -0.04 2.70 2.59 2bpnA17 LYS 72 H 0.00 0.09 0.22 -0.55 8.42 8.18 2bpnA17 LYS 72 HA -0.03 0.21 0.93 -0.75 4.32 4.67 2bpnA17 LYS 72 HB2 0.00 -0.01 0.13 -0.04 1.87 1.96 2bpnA17 LYS 72 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 2bpnA17 LYS 72 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.36 2bpnA17 LYS 72 HG3 0.01 0.05 -0.22 -0.04 1.46 1.25 2bpnA17 LYS 72 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 2bpnA17 LYS 72 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2bpnA17 LYS 72 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2bpnA17 LYS 72 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 2bpnA17 ASN 73 H -0.00 -0.04 0.00 -0.55 8.53 7.94 2bpnA17 ASN 73 HA 0.00 0.22 0.62 -0.75 4.76 4.84 2bpnA17 ASN 73 HB2 0.04 -0.06 0.14 -0.04 2.88 2.96 2bpnA17 ASN 73 HB3 0.03 0.03 0.22 -0.04 2.79 3.02 2bpnA17 ASN 73 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 2bpnA17 ASN 73 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 2bpnA17 THR 74 H -0.04 0.35 -0.83 -0.55 8.28 7.21 2bpnA17 THR 74 HA -0.04 0.13 0.84 -0.75 4.39 4.57 2bpnA17 THR 74 HB -0.16 -0.11 0.05 -0.04 4.32 4.06 2bpnA17 THR 74 HG23 -0.37 0.00 -0.24 -0.04 1.22 0.57 2bpnA17 LYS 75 H -0.19 0.09 0.12 -0.55 8.42 7.88 2bpnA17 LYS 75 HA -0.06 0.06 0.40 -0.75 4.32 3.97 2bpnA17 LYS 75 HB2 -0.26 -0.04 0.13 -0.04 1.87 1.66 2bpnA17 LYS 75 HB3 -0.84 0.00 0.10 -0.04 1.79 1.02 2bpnA17 LYS 75 HG2 -0.24 -0.01 -0.00 -0.04 1.46 1.16 2bpnA17 LYS 75 HG3 0.07 0.05 -0.00 -0.04 1.46 1.53 2bpnA17 LYS 75 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.57 2bpnA17 LYS 75 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2bpnA17 LYS 75 HE2 0.06 0.03 0.09 -0.04 2.99 3.12 2bpnA17 LYS 75 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2bpnA17 PHE 76 H -0.17 0.01 -0.13 -0.55 8.34 7.49 2bpnA17 PHE 76 HA -0.03 0.18 0.91 -0.75 4.62 4.93 2bpnA17 PHE 76 HB2 -0.05 0.02 0.01 -0.04 3.15 3.10 2bpnA17 PHE 76 HB3 -0.01 0.14 0.10 -0.04 3.06 3.25 2bpnA17 PHE 76 HD2 -0.16 0.17 -0.34 -0.04 7.28 6.91 2bpnA17 PHE 76 HE2 -0.70 0.00 -0.06 -0.04 7.38 6.58 2bpnA17 PHE 76 HZ -0.14 0.01 -0.00 -0.04 7.32 7.15 2bpnA17 LYS 77 H 0.10 0.12 0.17 -0.55 8.42 8.26 2bpnA17 LYS 77 HA 0.02 0.03 0.47 -0.75 4.32 4.09 2bpnA17 LYS 77 HB2 0.01 0.14 0.09 -0.04 1.87 2.07 2bpnA17 LYS 77 HB3 0.01 -0.15 0.13 -0.04 1.79 1.74 2bpnA17 LYS 77 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 2bpnA17 LYS 77 HG3 0.03 0.04 0.12 -0.04 1.46 1.60 2bpnA17 LYS 77 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2bpnA17 LYS 77 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 2bpnA17 LYS 77 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2bpnA17 LYS 77 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2bpnA17 SER 78 H -0.04 -0.11 0.10 -0.55 8.46 7.87 2bpnA17 SER 78 HA -0.10 0.44 0.85 -0.75 4.49 4.93 2bpnA17 SER 78 HB2 -0.13 -0.21 -0.08 -0.04 3.95 3.48 2bpnA17 SER 78 HB3 -0.09 0.35 -0.10 -0.04 3.93 4.05 2bpnA17 CYS 79 H -0.22 0.05 -0.05 -0.55 8.50 7.74 2bpnA17 CYS 79 HA -0.24 0.25 0.87 -0.75 4.58 4.71 2bpnA17 CYS 79 HB2 -0.39 0.14 0.09 -0.04 2.97 2.76 2bpnA17 CYS 79 HB3 -0.40 0.02 0.03 -0.04 2.97 2.59 2bpnA17 VAL 80 H -0.23 0.07 0.03 -0.55 8.24 7.56 2bpnA17 VAL 80 HA -0.16 0.21 0.57 -0.75 4.13 4.00 2bpnA17 VAL 80 HB -0.06 0.09 0.16 -0.04 2.12 2.27 2bpnA17 VAL 80 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 2bpnA17 VAL 80 HG23 -0.18 0.02 0.06 -0.04 0.95 0.82 2bpnA17 GLY 81 H -0.07 0.04 -0.19 -0.55 8.43 7.66 2bpnA17 GLY 81 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2bpnA17 GLY 81 HA3 0.01 0.11 0.34 -0.51 4.01 3.95 2bpnA17 CYS 82 H 0.01 0.18 -0.23 -0.55 8.50 7.91 2bpnA17 CYS 82 HA 0.05 0.07 0.28 -0.75 4.58 4.22 2bpnA17 CYS 82 HB2 0.05 0.07 0.05 -0.04 2.97 3.10 2bpnA17 CYS 82 HB3 0.16 0.08 -0.04 -0.04 2.97 3.13 2bpnA17 HIS 83 H 0.18 0.20 -0.67 -0.55 8.41 7.58 2bpnA17 HIS 83 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 2bpnA17 HIS 83 HB2 -0.01 0.08 0.10 -0.04 3.26 3.40 2bpnA17 HIS 83 HB3 0.00 -0.15 -0.09 -0.04 3.20 2.92 2bpnA17 HIS 83 HD2 0.05 -0.13 -0.04 -0.04 6.97 6.80 2bpnA17 HIS 83 HE1 0.05 -0.05 0.04 -0.04 7.75 7.75 2bpnA17 VAL 84 H 0.08 0.53 -0.23 -0.55 8.24 8.07 2bpnA17 VAL 84 HA 0.04 -0.06 0.54 -0.75 4.13 3.91 2bpnA17 VAL 84 HB 0.03 0.09 0.21 -0.04 2.12 2.41 2bpnA17 VAL 84 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 2bpnA17 VAL 84 HG23 0.04 -0.08 -0.04 -0.04 0.95 0.83 2bpnA17 GLU 85 H 0.04 0.53 -0.06 -0.55 8.60 8.56 2bpnA17 GLU 85 HA 0.02 0.07 0.50 -0.75 4.29 4.12 2bpnA17 GLU 85 HB2 0.03 -0.04 0.03 -0.04 2.09 2.06 2bpnA17 GLU 85 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2bpnA17 GLU 85 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.23 2bpnA17 GLU 85 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 2bpnA17 VAL 86 H 0.03 0.10 -0.62 -0.55 8.24 7.20 2bpnA17 VAL 86 HA -0.00 0.06 0.65 -0.75 4.13 4.09 2bpnA17 VAL 86 HB -0.03 0.08 0.18 -0.04 2.12 2.32 2bpnA17 VAL 86 HG13 -0.06 -0.05 -0.06 -0.04 0.97 0.76 2bpnA17 VAL 86 HG23 0.01 -0.06 -0.17 -0.04 0.95 0.68 2bpnA17 ALA 87 H 0.00 0.34 -0.01 -0.55 8.40 8.19 2bpnA17 ALA 87 HA -0.01 -0.13 0.32 -0.75 4.34 3.76 2bpnA17 ALA 87 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2bpnA17 GLY 88 H -0.00 -0.25 0.17 -0.55 8.43 7.80 2bpnA17 GLY 88 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2bpnA17 GLY 88 HA3 0.00 0.28 0.75 -0.51 4.01 4.53 2bpnA17 ALA 89 H -0.00 -0.01 0.20 -0.55 8.40 8.04 2bpnA17 ALA 89 HA 0.00 0.19 0.49 -0.75 4.34 4.26 2bpnA17 ALA 89 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2bpnA17 ASP 90 H -0.00 0.02 0.20 -0.55 8.40 8.07 2bpnA17 ASP 90 HA -0.00 0.31 0.98 -0.75 4.63 5.16 2bpnA17 ASP 90 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 2bpnA17 ASP 90 HB3 -0.01 -0.06 0.26 -0.04 2.70 2.86 2bpnA17 ALA 91 H -0.00 0.29 0.13 -0.55 8.40 8.28 2bpnA17 ALA 91 HA 0.00 0.19 0.60 -0.75 4.34 4.37 2bpnA17 ALA 91 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2bpnA17 ALA 92 H -0.00 -0.15 -0.65 -0.55 8.40 7.05 2bpnA17 ALA 92 HA 0.00 0.34 0.89 -0.75 4.34 4.81 2bpnA17 ALA 92 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 2bpnA17 LYS 93 H -0.01 0.07 0.09 -0.55 8.42 8.01 2bpnA17 LYS 93 HA -0.01 0.16 0.50 -0.75 4.32 4.21 2bpnA17 LYS 93 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 2bpnA17 LYS 93 HB3 -0.03 0.11 0.07 -0.04 1.79 1.90 2bpnA17 LYS 93 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2bpnA17 LYS 93 HG3 -0.03 0.08 0.05 -0.04 1.46 1.52 2bpnA17 LYS 93 HD2 -0.06 0.05 0.06 -0.04 1.69 1.70 2bpnA17 LYS 93 HD3 -0.03 -0.06 0.07 -0.04 1.68 1.62 2bpnA17 LYS 93 HE2 -0.06 0.06 0.01 -0.04 2.99 2.96 2bpnA17 LYS 93 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2bpnA17 LYS 94 H 0.00 0.18 -0.26 -0.55 8.42 7.79 2bpnA17 LYS 94 HA 0.02 0.15 0.60 -0.75 4.32 4.33 2bpnA17 LYS 94 HB2 0.02 0.07 0.13 -0.04 1.87 2.04 2bpnA17 LYS 94 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 2bpnA17 LYS 94 HG2 0.01 0.16 0.09 -0.04 1.46 1.67 2bpnA17 LYS 94 HG3 0.01 -0.04 -0.38 -0.04 1.46 1.01 2bpnA17 LYS 94 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.62 2bpnA17 LYS 94 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2bpnA17 LYS 94 HE2 0.01 0.02 -0.13 -0.04 2.99 2.85 2bpnA17 LYS 94 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 2bpnA17 LYS 95 H 0.01 0.30 -0.85 -0.55 8.42 7.33 2bpnA17 LYS 95 HA 0.02 0.19 0.76 -0.75 4.32 4.54 2bpnA17 LYS 95 HB2 0.01 0.01 -0.13 -0.04 1.87 1.72 2bpnA17 LYS 95 HB3 0.01 0.03 0.07 -0.04 1.79 1.87 2bpnA17 LYS 95 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2bpnA17 LYS 95 HG3 0.01 -0.04 -0.31 -0.04 1.46 1.09 2bpnA17 LYS 95 HD2 0.01 0.10 0.00 -0.04 1.69 1.76 2bpnA17 LYS 95 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2bpnA17 LYS 95 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2bpnA17 LYS 95 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2bpnA17 ASP 96 H 0.02 -0.04 -0.07 -0.55 8.40 7.76 2bpnA17 ASP 96 HA 0.03 0.28 0.96 -0.75 4.63 5.14 2bpnA17 ASP 96 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2bpnA17 ASP 96 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 2bpnA17 LEU 97 H 0.03 0.31 0.24 -0.55 8.37 8.40 2bpnA17 LEU 97 HA 0.14 0.16 0.84 -0.75 4.35 4.73 2bpnA17 LEU 97 HB2 0.02 0.09 0.19 -0.04 1.64 1.90 2bpnA17 LEU 97 HB3 -0.06 0.02 0.11 -0.04 1.64 1.67 2bpnA17 LEU 97 HG -0.04 -0.02 0.20 -0.04 1.64 1.73 2bpnA17 LEU 97 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.73 2bpnA17 LEU 97 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.64 2bpnA17 THR 98 H 0.06 -0.02 -0.09 -0.55 8.28 7.69 2bpnA17 THR 98 HA 0.07 0.22 0.76 -0.75 4.39 4.69 2bpnA17 THR 98 HB 0.05 -0.00 0.08 -0.04 4.32 4.41 2bpnA17 THR 98 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 2bpnA17 GLY 99 H 0.06 -0.16 -0.72 -0.55 8.43 7.06 2bpnA17 GLY 99 HA2 0.05 0.25 -0.03 -0.51 4.01 3.77 2bpnA17 GLY 99 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 2bpnA17 CYS 100 H 0.03 0.08 0.19 -0.55 8.50 8.25 2bpnA17 CYS 100 HA 0.14 0.20 0.85 -0.75 4.58 5.02 2bpnA17 CYS 100 HB2 -0.04 0.00 0.01 -0.04 2.97 2.90 2bpnA17 CYS 100 HB3 -0.10 0.01 0.10 -0.04 2.97 2.95 2bpnA17 LYS 101 H 0.03 0.02 0.11 -0.55 8.42 8.04 2bpnA17 LYS 101 HA 0.04 0.42 1.02 -0.75 4.32 5.05 2bpnA17 LYS 101 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.85 2bpnA17 LYS 101 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 2bpnA17 LYS 101 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 2bpnA17 LYS 101 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.20 2bpnA17 LYS 101 HD2 0.02 -0.01 0.20 -0.04 1.69 1.87 2bpnA17 LYS 101 HD3 0.01 0.03 0.07 -0.04 1.68 1.75 2bpnA17 LYS 101 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 2bpnA17 LYS 101 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2bpnA17 LYS 102 H 0.04 0.48 0.21 -0.55 8.42 8.60 2bpnA17 LYS 102 HA 0.03 -0.03 0.33 -0.75 4.32 3.89 2bpnA17 LYS 102 HB2 0.02 -0.01 -0.45 -0.04 1.87 1.38 2bpnA17 LYS 102 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 2bpnA17 LYS 102 HG2 0.01 -0.02 0.11 -0.04 1.46 1.53 2bpnA17 LYS 102 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 2bpnA17 LYS 102 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2bpnA17 LYS 102 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 2bpnA17 LYS 102 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2bpnA17 LYS 102 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2bpnA17 SER 103 H 0.06 0.02 -0.98 -0.55 8.46 7.01 2bpnA17 SER 103 HA 0.04 0.12 0.38 -0.75 4.49 4.28 2bpnA17 SER 103 HB2 0.06 -0.19 -0.45 -0.04 3.95 3.34 2bpnA17 SER 103 HB3 0.09 -0.06 -0.48 -0.04 3.93 3.43 2bpnA17 LYS 104 H 0.04 0.48 0.20 -0.55 8.42 8.59 2bpnA17 LYS 104 HA 0.02 0.05 0.32 -0.75 4.32 3.96 2bpnA17 LYS 104 HB2 0.05 0.09 0.17 -0.04 1.87 2.14 2bpnA17 LYS 104 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 2bpnA17 LYS 104 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 2bpnA17 LYS 104 HG3 0.02 0.00 0.07 -0.04 1.46 1.50 2bpnA17 LYS 104 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 2bpnA17 LYS 104 HD3 0.02 0.06 0.10 -0.04 1.68 1.82 2bpnA17 LYS 104 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2bpnA17 LYS 104 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2bpnA17 CYS 105 H 0.01 0.04 -0.48 -0.55 8.50 7.52 2bpnA17 CYS 105 HA -0.09 0.14 0.57 -0.75 4.58 4.45 2bpnA17 CYS 105 HB2 -0.12 -0.03 0.04 -0.04 2.97 2.82 2bpnA17 CYS 105 HB3 -0.33 0.02 -0.02 -0.04 2.97 2.60 2bpnA17 HIS 106 H 0.01 0.08 -0.21 -0.55 8.41 7.75 2bpnA17 HIS 106 HA 0.01 0.17 0.57 -0.75 4.63 4.63 2bpnA17 HIS 106 HB2 0.01 -0.09 0.07 -0.04 3.26 3.21 2bpnA17 HIS 106 HB3 0.01 0.09 0.22 -0.04 3.20 3.47 2bpnA17 HIS 106 HD2 0.04 0.05 0.03 -0.04 6.97 7.05 2bpnA17 HIS 106 HE1 0.03 -0.05 -0.07 -0.04 7.75 7.62 2bpnA17 GLU 107 H 0.03 0.35 -0.70 -0.55 8.60 7.73 2bpnA17 GLU 107 HA 0.04 -0.14 0.24 -0.75 4.29 3.68 2bpnA17 GLU 107 HB2 0.02 0.15 -0.15 -0.04 2.09 2.07 2bpnA17 GLU 107 HB3 0.02 -0.08 -0.04 -0.04 1.99 1.85 2bpnA17 GLU 107 HG2 0.02 -0.18 -0.28 -0.04 2.34 1.86 2bpnA17 GLU 107 HG3 0.02 -0.00 -0.69 -0.04 2.34 1.63