============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 6 1.040 -3.770 0.770 2.155 -99.200 -91.000 TRP6 6 1.020 -2.047 -0.754 1.635 -99.200 -91.000 PHE 13 1.000 -1.168 9.778 -2.506 -99.200 -91.000 PHE 19 1.000 -1.576 -6.287 -2.363 -99.200 -91.000 HIS 28 0.900 -3.096 -2.938 -9.843 -99.200 -91.000 HIS 30 0.900 -12.954 -2.402 -4.130 -99.200 -91.000 TYR 51 0.840 -2.069 -4.631 5.302 -99.200 -91.000 PHE 58 1.000 5.980 -12.312 -4.096 -99.200 -91.000 PHE 63 1.000 8.769 -1.499 -5.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA19 LYS 3 H 0.03 0.11 0.03 -0.55 8.42 8.04 2hbpA19 LYS 3 HA 0.03 -0.06 0.22 -0.75 4.32 3.76 2hbpA19 LYS 3 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 2hbpA19 LYS 3 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 2hbpA19 LYS 3 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 2hbpA19 LYS 3 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 2hbpA19 LYS 3 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2hbpA19 LYS 3 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2hbpA19 LYS 3 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2hbpA19 LYS 3 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2hbpA19 LYS 4 H 0.06 0.13 0.12 -0.55 8.42 8.17 2hbpA19 LYS 4 HA 0.12 0.16 0.89 -0.75 4.32 4.74 2hbpA19 LYS 4 HB2 0.13 -0.04 0.07 -0.04 1.87 1.99 2hbpA19 LYS 4 HB3 0.09 0.02 -0.01 -0.04 1.79 1.85 2hbpA19 LYS 4 HG2 0.10 0.03 -0.23 -0.04 1.46 1.32 2hbpA19 LYS 4 HG3 0.10 0.01 -0.04 -0.04 1.46 1.49 2hbpA19 LYS 4 HD2 0.06 0.02 0.03 -0.04 1.69 1.75 2hbpA19 LYS 4 HD3 0.06 -0.07 0.16 -0.04 1.68 1.78 2hbpA19 LYS 4 HE2 0.06 0.01 -0.01 -0.04 2.99 3.02 2hbpA19 LYS 4 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2hbpA19 SER 5 H 0.19 0.06 0.07 -0.55 8.46 8.24 2hbpA19 SER 5 HA 0.26 0.04 -0.11 -0.75 4.49 3.92 2hbpA19 SER 5 HB2 0.13 0.04 -0.25 -0.04 3.95 3.83 2hbpA19 SER 5 HB3 0.09 0.28 -0.05 -0.04 3.93 4.21 2hbpA19 ARG 6 H 0.32 0.80 0.31 -0.55 8.46 9.35 2hbpA19 ARG 6 HA 0.03 0.20 0.78 -0.75 4.34 4.61 2hbpA19 ARG 6 HB2 -0.15 -0.08 0.09 -0.04 1.90 1.72 2hbpA19 ARG 6 HB3 -0.07 0.11 -0.31 -0.04 1.80 1.49 2hbpA19 ARG 6 HG2 -0.02 0.01 0.02 -0.04 1.67 1.65 2hbpA19 ARG 6 HG3 -0.58 0.03 -0.32 -0.04 1.67 0.77 2hbpA19 ARG 6 HD2 -1.21 -0.04 -0.05 -0.04 3.22 1.87 2hbpA19 ARG 6 HD3 -0.57 0.03 -0.06 -0.04 3.22 2.58 2hbpA19 LEU 7 H -0.06 0.18 0.12 -0.55 8.37 8.06 2hbpA19 LEU 7 HA 0.14 0.13 0.41 -0.75 4.35 4.27 2hbpA19 LEU 7 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2hbpA19 LEU 7 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 2hbpA19 LEU 7 HG 0.02 0.03 -0.06 -0.04 1.64 1.58 2hbpA19 LEU 7 HD13 0.06 0.04 -0.24 -0.04 0.93 0.74 2hbpA19 LEU 7 HD23 0.06 -0.01 -0.24 -0.04 0.89 0.66 2hbpA19 TRP 8 H 0.45 0.96 0.47 -0.55 7.97 9.31 2hbpA19 TRP 8 HA 0.02 0.10 0.80 -0.75 4.62 4.79 2hbpA19 TRP 8 HB2 0.09 0.01 0.07 -0.04 3.23 3.36 2hbpA19 TRP 8 HB3 0.08 -0.03 0.00 -0.04 3.23 3.24 2hbpA19 TRP 8 HD1 0.06 0.32 0.15 -0.04 7.22 7.71 2hbpA19 TRP 8 HE1 0.14 0.27 -0.02 -0.04 10.20 10.56 2hbpA19 TRP 8 HE3 0.08 -0.02 -0.02 -0.04 7.59 7.58 2hbpA19 TRP 8 HZ2 0.45 -0.17 0.03 -0.04 7.44 7.71 2hbpA19 TRP 8 HZ3 0.08 0.01 -0.11 -0.04 7.13 7.06 2hbpA19 TRP 8 HH2 0.10 -0.00 -0.01 -0.04 7.19 7.24 2hbpA19 VAL 9 H 0.20 0.13 0.23 -0.55 8.24 8.26 2hbpA19 VAL 9 HA 0.20 0.46 0.88 -0.75 4.13 4.91 2hbpA19 VAL 9 HB 0.07 -0.10 0.07 -0.04 2.12 2.11 2hbpA19 VAL 9 HG13 0.08 0.09 0.10 -0.04 0.97 1.20 2hbpA19 VAL 9 HG23 0.05 0.02 -0.19 -0.04 0.95 0.79 2hbpA19 ASP 10 H 0.17 0.27 0.23 -0.55 8.40 8.52 2hbpA19 ASP 10 HA 0.05 0.05 0.98 -0.75 4.63 4.95 2hbpA19 ASP 10 HB2 -0.14 0.39 0.28 -0.04 2.71 3.20 2hbpA19 ASP 10 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 2hbpA19 ARG 11 H 0.00 0.87 0.19 -0.55 8.46 8.96 2hbpA19 ARG 11 HA 0.03 0.02 0.23 -0.75 4.34 3.87 2hbpA19 ARG 11 HB2 0.02 0.14 -0.16 -0.04 1.90 1.85 2hbpA19 ARG 11 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 2hbpA19 ARG 11 HG2 0.03 -0.06 0.06 -0.04 1.67 1.65 2hbpA19 ARG 11 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 2hbpA19 ARG 11 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.06 2hbpA19 ARG 11 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2hbpA19 SER 12 H 0.03 0.07 -0.03 -0.55 8.46 7.99 2hbpA19 SER 12 HA 0.03 0.18 0.24 -0.75 4.49 4.19 2hbpA19 SER 12 HB2 0.06 -0.10 0.04 -0.04 3.95 3.90 2hbpA19 SER 12 HB3 0.04 0.08 0.09 -0.04 3.93 4.10 2hbpA19 GLY 13 H 0.07 0.01 -0.60 -0.55 8.43 7.36 2hbpA19 GLY 13 HA2 0.07 0.05 0.22 -0.51 4.01 3.84 2hbpA19 GLY 13 HA3 0.05 0.19 0.46 -0.51 4.01 4.19 2hbpA19 THR 14 H 0.14 -0.16 -0.09 -0.55 8.28 7.62 2hbpA19 THR 14 HA 0.07 0.27 0.76 -0.75 4.39 4.74 2hbpA19 THR 14 HB 0.27 -0.10 0.03 -0.04 4.32 4.48 2hbpA19 THR 14 HG23 0.07 0.01 -0.05 -0.04 1.22 1.22 2hbpA19 PHE 15 H 0.33 -0.18 0.08 -0.55 8.34 8.02 2hbpA19 PHE 15 HA 0.03 0.18 0.52 -0.75 4.62 4.59 2hbpA19 PHE 15 HB2 0.05 -0.18 0.15 -0.04 3.15 3.13 2hbpA19 PHE 15 HB3 0.07 0.06 -0.17 -0.04 3.06 2.98 2hbpA19 PHE 15 HD2 0.03 -0.06 -0.13 -0.04 7.28 7.08 2hbpA19 PHE 15 HE2 0.01 0.02 -0.06 -0.04 7.38 7.30 2hbpA19 PHE 15 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2hbpA19 LYS 16 H -0.02 0.31 0.21 -0.55 8.42 8.36 2hbpA19 LYS 16 HA 0.15 0.43 0.44 -0.75 4.32 4.58 2hbpA19 LYS 16 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 2hbpA19 LYS 16 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 2hbpA19 LYS 16 HG2 0.07 0.06 0.07 -0.04 1.46 1.61 2hbpA19 LYS 16 HG3 0.05 0.02 -0.27 -0.04 1.46 1.22 2hbpA19 LYS 16 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2hbpA19 LYS 16 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 2hbpA19 LYS 16 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2hbpA19 LYS 16 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2hbpA19 VAL 17 H 0.19 0.59 0.19 -0.55 8.24 8.66 2hbpA19 VAL 17 HA 0.06 0.12 0.77 -0.75 4.13 4.32 2hbpA19 VAL 17 HB 0.08 0.02 -0.22 -0.04 2.12 1.96 2hbpA19 VAL 17 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2hbpA19 VAL 17 HG23 0.25 -0.04 -0.23 -0.04 0.95 0.89 2hbpA19 ASP 18 H 0.07 0.17 0.12 -0.55 8.40 8.21 2hbpA19 ASP 18 HA 0.19 0.43 0.67 -0.75 4.63 5.17 2hbpA19 ASP 18 HB2 0.06 0.07 -0.08 -0.04 2.71 2.72 2hbpA19 ASP 18 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 2hbpA19 ALA 19 H 0.35 0.90 0.46 -0.55 8.40 9.57 2hbpA19 ALA 19 HA 0.08 0.18 0.47 -0.75 4.34 4.31 2hbpA19 ALA 19 HB3 -0.07 -0.00 -0.40 -0.04 1.41 0.89 2hbpA19 GLU 20 H 0.13 0.51 0.18 -0.55 8.60 8.88 2hbpA19 GLU 20 HA 0.62 0.14 0.99 -0.75 4.29 5.29 2hbpA19 GLU 20 HB2 0.24 -0.09 0.08 -0.04 2.09 2.28 2hbpA19 GLU 20 HB3 0.20 0.10 0.11 -0.04 1.99 2.37 2hbpA19 GLU 20 HG2 0.21 0.03 0.06 -0.04 2.34 2.60 2hbpA19 GLU 20 HG3 0.28 0.26 -0.08 -0.04 2.34 2.76 2hbpA19 PHE 21 H 0.78 0.13 0.12 -0.55 8.34 8.81 2hbpA19 PHE 21 HA -0.09 0.17 0.50 -0.75 4.62 4.44 2hbpA19 PHE 21 HB2 0.09 -0.03 0.03 -0.04 3.15 3.19 2hbpA19 PHE 21 HB3 0.40 0.00 0.13 -0.04 3.06 3.55 2hbpA19 PHE 21 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.09 2hbpA19 PHE 21 HE2 -0.02 0.02 -0.31 -0.04 7.38 7.03 2hbpA19 PHE 21 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 2hbpA19 ILE 22 H -0.38 0.67 0.40 -0.55 8.25 8.39 2hbpA19 ILE 22 HA -0.30 0.20 0.90 -0.75 4.18 4.23 2hbpA19 ILE 22 HB -0.15 -0.03 -0.00 -0.04 1.89 1.67 2hbpA19 ILE 22 HG12 -0.03 0.07 -0.07 -0.04 1.49 1.41 2hbpA19 ILE 22 HG13 -0.10 0.23 -0.18 -0.04 1.21 1.12 2hbpA19 ILE 22 HG23 -0.12 0.00 -0.00 -0.04 0.93 0.77 2hbpA19 ILE 22 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.55 2hbpA19 GLY 23 H -0.52 0.22 0.28 -0.55 8.43 7.87 2hbpA19 GLY 23 HA2 -0.42 0.16 0.62 -0.51 4.01 3.85 2hbpA19 GLY 23 HA3 -0.21 0.07 0.26 -0.51 4.01 3.62 2hbpA19 CYS 24 H 0.11 0.25 0.16 -0.55 8.50 8.46 2hbpA19 CYS 24 HA -0.10 0.21 1.15 -0.75 4.58 5.09 2hbpA19 CYS 24 HB2 0.27 -0.02 -0.02 -0.04 2.97 3.16 2hbpA19 CYS 24 HB3 0.15 0.02 0.11 -0.04 2.97 3.21 2hbpA19 ALA 25 H -0.27 0.66 0.25 -0.55 8.40 8.50 2hbpA19 ALA 25 HA -0.11 0.12 0.83 -0.75 4.34 4.43 2hbpA19 ALA 25 HB3 -0.19 0.04 -0.13 -0.04 1.41 1.10 2hbpA19 LYS 26 H -0.05 0.24 0.15 -0.55 8.42 8.20 2hbpA19 LYS 26 HA -0.00 0.09 0.32 -0.75 4.32 3.98 2hbpA19 LYS 26 HB2 -0.01 0.13 0.04 -0.04 1.87 1.99 2hbpA19 LYS 26 HB3 0.00 0.04 0.16 -0.04 1.79 1.96 2hbpA19 LYS 26 HG2 -0.01 -0.09 -0.38 -0.04 1.46 0.94 2hbpA19 LYS 26 HG3 0.01 0.05 -0.09 -0.04 1.46 1.40 2hbpA19 LYS 26 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 2hbpA19 LYS 26 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 2hbpA19 LYS 26 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2hbpA19 LYS 26 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2hbpA19 GLY 27 H -0.10 0.06 -0.35 -0.55 8.43 7.49 2hbpA19 GLY 27 HA2 -0.64 0.02 0.22 -0.51 4.01 3.10 2hbpA19 GLY 27 HA3 -0.07 0.19 0.62 -0.51 4.01 4.24 2hbpA19 LYS 28 H -0.15 0.44 -0.47 -0.55 8.42 7.68 2hbpA19 LYS 28 HA -0.14 -0.07 0.76 -0.75 4.32 4.12 2hbpA19 LYS 28 HB2 -0.06 0.17 -0.02 -0.04 1.87 1.92 2hbpA19 LYS 28 HB3 -0.01 -0.06 -0.28 -0.04 1.79 1.40 2hbpA19 LYS 28 HG2 -0.05 0.07 -0.24 -0.04 1.46 1.20 2hbpA19 LYS 28 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 2hbpA19 LYS 28 HD2 -0.02 0.05 -0.21 -0.04 1.69 1.46 2hbpA19 LYS 28 HD3 -0.06 -0.14 -0.14 -0.04 1.68 1.29 2hbpA19 LYS 28 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2hbpA19 LYS 28 HE3 -0.01 0.07 -0.06 -0.04 2.99 2.95 2hbpA19 ILE 29 H -0.10 0.66 0.02 -0.55 8.25 8.28 2hbpA19 ILE 29 HA -0.03 0.14 1.00 -0.75 4.18 4.54 2hbpA19 ILE 29 HB -0.20 0.03 0.12 -0.04 1.89 1.81 2hbpA19 ILE 29 HG12 -0.13 -0.05 -0.09 -0.04 1.49 1.17 2hbpA19 ILE 29 HG13 -0.05 -0.01 -0.09 -0.04 1.21 1.02 2hbpA19 ILE 29 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 2hbpA19 ILE 29 HD13 -0.10 0.03 -0.20 -0.04 0.88 0.57 2hbpA19 HIS 30 H -0.11 0.69 0.34 -0.55 8.41 8.78 2hbpA19 HIS 30 HA -0.10 0.23 0.93 -0.75 4.63 4.93 2hbpA19 HIS 30 HB2 -0.17 -0.13 0.32 -0.04 3.26 3.24 2hbpA19 HIS 30 HB3 -0.11 0.03 0.04 -0.04 3.20 3.12 2hbpA19 HIS 30 HD2 -0.06 -0.08 -0.20 -0.04 6.97 6.58 2hbpA19 HIS 30 HE1 -0.04 0.01 -0.11 -0.04 7.75 7.56 2hbpA19 LEU 31 H -0.04 0.85 0.44 -0.55 8.37 9.07 2hbpA19 LEU 31 HA -0.10 0.29 0.91 -0.75 4.35 4.69 2hbpA19 LEU 31 HB2 -0.17 -0.03 -0.04 -0.04 1.64 1.36 2hbpA19 LEU 31 HB3 -0.25 -0.07 -0.24 -0.04 1.64 1.04 2hbpA19 LEU 31 HG -0.35 0.09 -0.59 -0.04 1.64 0.75 2hbpA19 LEU 31 HD13 -0.69 -0.01 -0.19 -0.04 0.93 -0.01 2hbpA19 LEU 31 HD23 -0.96 0.02 -0.38 -0.04 0.89 -0.47 2hbpA19 HIS 32 H 0.07 0.68 0.29 -0.55 8.41 8.90 2hbpA19 HIS 32 HA -0.03 0.25 1.10 -0.75 4.63 5.19 2hbpA19 HIS 32 HB2 -0.03 -0.02 0.03 -0.04 3.26 3.20 2hbpA19 HIS 32 HB3 0.01 -0.03 0.20 -0.04 3.20 3.33 2hbpA19 HIS 32 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.74 2hbpA19 HIS 32 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2hbpA19 LYS 33 H -0.15 0.89 0.25 -0.55 8.42 8.85 2hbpA19 LYS 33 HA -0.04 0.19 0.68 -0.75 4.32 4.39 2hbpA19 LYS 33 HB2 -0.12 -0.15 0.10 -0.04 1.87 1.66 2hbpA19 LYS 33 HB3 -0.05 -0.07 0.22 -0.04 1.79 1.85 2hbpA19 LYS 33 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.30 2hbpA19 LYS 33 HG3 -0.05 0.15 -0.05 -0.04 1.46 1.47 2hbpA19 LYS 33 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 2hbpA19 LYS 33 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.55 2hbpA19 LYS 33 HE2 0.01 0.03 -0.05 -0.04 2.99 2.95 2hbpA19 LYS 33 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 2hbpA19 ALA 34 H -0.03 0.35 0.13 -0.55 8.40 8.30 2hbpA19 ALA 34 HA -0.05 0.19 0.37 -0.75 4.34 4.09 2hbpA19 ALA 34 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 2hbpA19 ASN 35 H -0.08 0.00 -0.29 -0.55 8.53 7.62 2hbpA19 ASN 35 HA -0.04 0.24 0.73 -0.75 4.76 4.94 2hbpA19 ASN 35 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 2hbpA19 ASN 35 HB3 -0.05 -0.08 0.03 -0.04 2.79 2.65 2hbpA19 ASN 35 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.94 2hbpA19 ASN 35 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2hbpA19 GLY 36 H -0.22 0.35 -0.60 -0.55 8.43 7.42 2hbpA19 GLY 36 HA2 -0.30 0.09 0.22 -0.51 4.01 3.51 2hbpA19 GLY 36 HA3 -0.04 0.17 0.55 -0.51 4.01 4.18 2hbpA19 VAL 37 H -0.10 -0.04 -0.52 -0.55 8.24 7.02 2hbpA19 VAL 37 HA -0.02 0.09 0.37 -0.75 4.13 3.83 2hbpA19 VAL 37 HB -0.05 -0.10 0.01 -0.04 2.12 1.94 2hbpA19 VAL 37 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2hbpA19 VAL 37 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 2hbpA19 LYS 38 H 0.01 0.17 0.21 -0.55 8.42 8.26 2hbpA19 LYS 38 HA 0.04 0.28 1.19 -0.75 4.32 5.07 2hbpA19 LYS 38 HB2 0.09 0.07 0.08 -0.04 1.87 2.06 2hbpA19 LYS 38 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.88 2hbpA19 LYS 38 HG2 -0.10 -0.03 -0.17 -0.04 1.46 1.12 2hbpA19 LYS 38 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 2hbpA19 LYS 38 HD2 -0.12 -0.03 -0.07 -0.04 1.69 1.44 2hbpA19 LYS 38 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 2hbpA19 LYS 38 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2hbpA19 LYS 38 HE3 -0.15 -0.03 -0.06 -0.04 2.99 2.72 2hbpA19 ILE 39 H -0.03 0.80 0.41 -0.55 8.25 8.88 2hbpA19 ILE 39 HA -0.03 0.20 0.90 -0.75 4.18 4.50 2hbpA19 ILE 39 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 2hbpA19 ILE 39 HG12 -0.05 0.11 0.01 -0.04 1.49 1.51 2hbpA19 ILE 39 HG13 -0.06 -0.05 -0.27 -0.04 1.21 0.80 2hbpA19 ILE 39 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 2hbpA19 ILE 39 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 2hbpA19 ALA 40 H -0.00 0.21 0.09 -0.55 8.40 8.15 2hbpA19 ALA 40 HA 0.05 0.31 0.90 -0.75 4.34 4.85 2hbpA19 ALA 40 HB3 0.05 0.01 -0.01 -0.04 1.41 1.41 2hbpA19 VAL 41 H -0.06 0.67 0.11 -0.55 8.24 8.41 2hbpA19 VAL 41 HA -0.06 0.16 0.91 -0.75 4.13 4.39 2hbpA19 VAL 41 HB -0.13 0.01 0.03 -0.04 2.12 1.99 2hbpA19 VAL 41 HG13 -0.21 0.03 -0.20 -0.04 0.97 0.54 2hbpA19 VAL 41 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 2hbpA19 ALA 42 H -0.11 0.21 0.11 -0.55 8.40 8.07 2hbpA19 ALA 42 HA -0.12 0.03 0.54 -0.75 4.34 4.03 2hbpA19 ALA 42 HB3 -0.07 0.03 0.10 -0.04 1.41 1.44 2hbpA19 ALA 43 H -0.24 0.50 0.40 -0.55 8.40 8.51 2hbpA19 ALA 43 HA -0.06 0.04 0.41 -0.75 4.34 3.97 2hbpA19 ALA 43 HB3 -0.39 0.01 -0.04 -0.04 1.41 0.94 2hbpA19 ASP 44 H -0.10 0.18 -0.17 -0.55 8.40 7.76 2hbpA19 ASP 44 HA 0.36 0.11 0.46 -0.75 4.63 4.80 2hbpA19 ASP 44 HB2 0.31 -0.01 0.12 -0.04 2.71 3.09 2hbpA19 ASP 44 HB3 0.07 -0.06 0.03 -0.04 2.70 2.70 2hbpA19 LYS 45 H -0.02 0.17 -0.44 -0.55 8.42 7.57 2hbpA19 LYS 45 HA 0.00 0.27 0.89 -0.75 4.32 4.73 2hbpA19 LYS 45 HB2 -0.08 -0.12 0.22 -0.04 1.87 1.85 2hbpA19 LYS 45 HB3 -0.03 0.05 0.02 -0.04 1.79 1.79 2hbpA19 LYS 45 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.34 2hbpA19 LYS 45 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 2hbpA19 LYS 45 HD2 -0.30 -0.10 -0.02 -0.04 1.69 1.23 2hbpA19 LYS 45 HD3 -0.21 0.09 -0.43 -0.04 1.68 1.09 2hbpA19 LYS 45 HE2 -0.86 -0.08 -0.02 -0.04 2.99 1.99 2hbpA19 LYS 45 HE3 -0.25 -0.06 0.08 -0.04 2.99 2.72 2hbpA19 LEU 46 H 0.02 0.49 -0.45 -0.55 8.37 7.88 2hbpA19 LEU 46 HA 0.00 -0.05 0.75 -0.75 4.35 4.29 2hbpA19 LEU 46 HB2 0.00 0.09 0.10 -0.04 1.64 1.80 2hbpA19 LEU 46 HB3 0.09 0.08 -0.00 -0.04 1.64 1.76 2hbpA19 LEU 46 HG 0.23 -0.02 0.15 -0.04 1.64 1.95 2hbpA19 LEU 46 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 2hbpA19 LEU 46 HD23 0.21 -0.01 -0.13 -0.04 0.89 0.92 2hbpA19 SER 47 H 0.11 0.46 0.30 -0.55 8.46 8.79 2hbpA19 SER 47 HA 0.05 0.17 0.58 -0.75 4.49 4.54 2hbpA19 SER 47 HB2 0.06 0.27 -0.28 -0.04 3.95 3.96 2hbpA19 SER 47 HB3 0.07 -0.07 0.10 -0.04 3.93 3.99 2hbpA19 ASN 48 H 0.04 0.30 0.23 -0.55 8.53 8.55 2hbpA19 ASN 48 HA 0.05 0.08 0.36 -0.75 4.76 4.49 2hbpA19 ASN 48 HB2 0.03 0.10 0.23 -0.04 2.88 3.20 2hbpA19 ASN 48 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 2hbpA19 ASN 48 HD21 0.02 0.16 -0.07 -0.04 7.03 7.10 2hbpA19 ASN 48 HD22 0.02 0.05 -0.11 -0.04 7.74 7.67 2hbpA19 GLU 49 H 0.02 0.11 -0.29 -0.55 8.60 7.89 2hbpA19 GLU 49 HA -0.01 0.13 0.42 -0.75 4.29 4.08 2hbpA19 GLU 49 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 2hbpA19 GLU 49 HB3 -0.06 0.09 0.01 -0.04 1.99 1.98 2hbpA19 GLU 49 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2hbpA19 GLU 49 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 2hbpA19 ASP 50 H 0.01 0.14 -0.13 -0.55 8.40 7.87 2hbpA19 ASP 50 HA -0.23 0.09 0.39 -0.75 4.63 4.13 2hbpA19 ASP 50 HB2 0.20 0.20 0.19 -0.04 2.71 3.26 2hbpA19 ASP 50 HB3 0.34 -0.02 0.09 -0.04 2.70 3.07 2hbpA19 LEU 51 H 0.09 0.43 -0.32 -0.55 8.37 8.02 2hbpA19 LEU 51 HA 0.12 0.02 0.42 -0.75 4.35 4.16 2hbpA19 LEU 51 HB2 0.07 0.11 0.07 -0.04 1.64 1.85 2hbpA19 LEU 51 HB3 0.09 -0.08 -0.03 -0.04 1.64 1.58 2hbpA19 LEU 51 HG 0.10 0.23 -0.31 -0.04 1.64 1.61 2hbpA19 LEU 51 HD13 0.13 0.05 -0.29 -0.04 0.93 0.78 2hbpA19 LEU 51 HD23 0.12 -0.04 -0.13 -0.04 0.89 0.80 2hbpA19 ALA 52 H 0.04 0.63 -0.11 -0.55 8.40 8.42 2hbpA19 ALA 52 HA 0.02 -0.02 0.30 -0.75 4.34 3.88 2hbpA19 ALA 52 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 2hbpA19 TYR 53 H 0.08 0.32 -0.55 -0.55 8.29 7.58 2hbpA19 TYR 53 HA -0.08 0.10 0.57 -0.75 4.56 4.39 2hbpA19 TYR 53 HB2 -0.19 0.01 0.08 -0.04 3.06 2.91 2hbpA19 TYR 53 HB3 -0.28 0.16 0.21 -0.04 2.98 3.03 2hbpA19 TYR 53 HD2 -0.46 0.03 0.03 -0.04 7.15 6.71 2hbpA19 TYR 53 HE2 0.04 -0.03 -0.00 -0.04 6.85 6.81 2hbpA19 VAL 54 H -0.01 0.53 0.05 -0.55 8.24 8.26 2hbpA19 VAL 54 HA -0.54 0.05 0.42 -0.75 4.13 3.30 2hbpA19 VAL 54 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 2hbpA19 VAL 54 HG13 0.06 0.12 0.12 -0.04 0.97 1.22 2hbpA19 VAL 54 HG23 -1.09 -0.01 -0.11 -0.04 0.95 -0.30 2hbpA19 GLU 55 H -0.07 0.89 -0.07 -0.55 8.60 8.81 2hbpA19 GLU 55 HA -0.03 -0.03 0.49 -0.75 4.29 3.95 2hbpA19 GLU 55 HB2 -0.02 0.15 0.06 -0.04 2.09 2.24 2hbpA19 GLU 55 HB3 -0.00 0.14 0.09 -0.04 1.99 2.18 2hbpA19 GLU 55 HG2 0.05 -0.15 -0.02 -0.04 2.34 2.17 2hbpA19 GLU 55 HG3 0.02 0.45 -0.13 -0.04 2.34 2.64 2hbpA19 LYS 56 H -0.13 0.29 -0.56 -0.55 8.42 7.47 2hbpA19 LYS 56 HA -0.07 0.06 0.43 -0.75 4.32 3.98 2hbpA19 LYS 56 HB2 -0.04 0.06 0.18 -0.04 1.87 2.02 2hbpA19 LYS 56 HB3 -0.12 0.17 0.20 -0.04 1.79 1.99 2hbpA19 LYS 56 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 2hbpA19 LYS 56 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.39 2hbpA19 LYS 56 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2hbpA19 LYS 56 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2hbpA19 LYS 56 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.80 2hbpA19 LYS 56 HE3 -0.10 0.11 -0.56 -0.04 2.99 2.40 2hbpA19 ILE 57 H -0.28 0.31 -0.06 -0.55 8.25 7.67 2hbpA19 ILE 57 HA -0.08 0.05 0.44 -0.75 4.18 3.84 2hbpA19 ILE 57 HB -0.30 0.02 0.15 -0.04 1.89 1.72 2hbpA19 ILE 57 HG12 -0.26 0.00 0.02 -0.04 1.49 1.21 2hbpA19 ILE 57 HG13 -0.66 0.24 0.06 -0.04 1.21 0.81 2hbpA19 ILE 57 HG23 0.26 -0.00 -0.07 -0.04 0.93 1.07 2hbpA19 ILE 57 HD13 -0.33 -0.03 -0.01 -0.04 0.88 0.47 2hbpA19 THR 58 H -0.16 0.58 -0.12 -0.55 8.28 8.03 2hbpA19 THR 58 HA 0.03 0.08 0.42 -0.75 4.39 4.17 2hbpA19 THR 58 HB 0.27 -0.05 -0.00 -0.04 4.32 4.50 2hbpA19 THR 58 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2hbpA19 GLY 59 H -0.14 0.55 -0.02 -0.55 8.43 8.27 2hbpA19 GLY 59 HA2 -0.17 0.06 0.35 -0.51 4.01 3.74 2hbpA19 GLY 59 HA3 -0.36 0.15 0.88 -0.51 4.01 4.17 2hbpA19 PHE 60 H -0.13 -0.03 -0.04 -0.55 8.34 7.59 2hbpA19 PHE 60 HA 0.00 0.20 0.74 -0.75 4.62 4.81 2hbpA19 PHE 60 HB2 0.01 -0.04 -0.05 -0.04 3.15 3.02 2hbpA19 PHE 60 HB3 0.02 -0.06 0.11 -0.04 3.06 3.09 2hbpA19 PHE 60 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 2hbpA19 PHE 60 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 2hbpA19 PHE 60 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2hbpA19 SER 61 H 0.20 0.19 0.15 -0.55 8.46 8.46 2hbpA19 SER 61 HA 0.07 0.23 0.97 -0.75 4.49 5.01 2hbpA19 SER 61 HB2 0.06 0.13 -0.04 -0.04 3.95 4.05 2hbpA19 SER 61 HB3 0.06 -0.04 0.10 -0.04 3.93 4.01 2hbpA19 LEU 62 H 0.09 0.26 0.01 -0.55 8.37 8.17 2hbpA19 LEU 62 HA 0.30 0.20 0.64 -0.75 4.35 4.73 2hbpA19 LEU 62 HB2 0.13 0.02 -0.00 -0.04 1.64 1.74 2hbpA19 LEU 62 HB3 0.29 0.00 0.04 -0.04 1.64 1.93 2hbpA19 LEU 62 HG 0.06 0.07 -0.16 -0.04 1.64 1.57 2hbpA19 LEU 62 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2hbpA19 LEU 62 HD23 0.12 0.02 -0.31 -0.04 0.89 0.67 2hbpA19 GLU 63 H 0.05 0.21 -0.70 -0.55 8.60 7.61 2hbpA19 GLU 63 HA 0.01 0.08 0.27 -0.75 4.29 3.90 2hbpA19 GLU 63 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.07 2hbpA19 GLU 63 HB3 -0.03 0.10 -0.02 -0.04 1.99 1.99 2hbpA19 GLU 63 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.15 2hbpA19 GLU 63 HG3 0.00 0.07 -0.00 -0.04 2.34 2.37 2hbpA19 LYS 64 H -0.20 0.12 -0.14 -0.55 8.42 7.64 2hbpA19 LYS 64 HA -0.16 0.14 0.28 -0.75 4.32 3.83 2hbpA19 LYS 64 HB2 -0.33 0.05 0.11 -0.04 1.87 1.66 2hbpA19 LYS 64 HB3 -0.27 -0.01 0.08 -0.04 1.79 1.55 2hbpA19 LYS 64 HG2 -0.95 -0.10 -0.07 -0.04 1.46 0.31 2hbpA19 LYS 64 HG3 -1.58 0.04 -0.27 -0.04 1.46 -0.39 2hbpA19 LYS 64 HD2 -0.29 0.00 -0.01 -0.04 1.69 1.36 2hbpA19 LYS 64 HD3 -0.51 -0.03 -0.05 -0.04 1.68 1.06 2hbpA19 LYS 64 HE2 -0.24 0.03 0.00 -0.04 2.99 2.74 2hbpA19 LYS 64 HE3 -0.16 0.00 -0.02 -0.04 2.99 2.78 2hbpA19 PHE 65 H -0.08 0.20 -0.77 -0.55 8.34 7.14 2hbpA19 PHE 65 HA -0.00 0.16 0.78 -0.75 4.62 4.81 2hbpA19 PHE 65 HB2 0.01 0.05 -0.12 -0.04 3.15 3.04 2hbpA19 PHE 65 HB3 0.00 -0.02 -0.62 -0.04 3.06 2.38 2hbpA19 PHE 65 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 2hbpA19 PHE 65 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.31 2hbpA19 PHE 65 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2hbpA19 LYS 66 H 0.05 0.31 -0.13 -0.55 8.42 8.09 2hbpA19 LYS 66 HA 0.08 -0.08 0.24 -0.75 4.32 3.81 2hbpA19 LYS 66 HB2 0.02 0.24 0.14 -0.04 1.87 2.23 2hbpA19 LYS 66 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 2hbpA19 LYS 66 HG2 0.06 -0.10 -0.06 -0.04 1.46 1.32 2hbpA19 LYS 66 HG3 0.07 0.21 -0.30 -0.04 1.46 1.40 2hbpA19 LYS 66 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2hbpA19 LYS 66 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2hbpA19 LYS 66 HE2 0.04 -0.20 -0.24 -0.04 2.99 2.55 2hbpA19 LYS 66 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 2hbpA19 ALA 67 H 0.05 -0.05 0.13 -0.55 8.40 7.99 2hbpA19 ALA 67 HA 0.03 0.19 0.51 -0.75 4.34 4.32 2hbpA19 ALA 67 HB3 0.03 0.02 0.28 -0.04 1.41 1.69 2hbpA19 ASN 68 H 0.02 0.81 0.10 -0.55 8.53 8.91 2hbpA19 ASN 68 HA 0.01 0.14 0.41 -0.75 4.76 4.56 2hbpA19 ASN 68 HB2 0.01 -0.01 -0.30 -0.04 2.88 2.54 2hbpA19 ASN 68 HB3 0.00 0.05 -0.09 -0.04 2.79 2.71 2hbpA19 ASN 68 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 2hbpA19 ASN 68 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69