============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 9.461 6.092 2.919 -99.200 -91.000 HIS 16 0.900 11.037 11.204 9.525 -99.200 -91.000 TYR 18 0.840 14.546 1.486 8.240 -99.200 -91.000 HIS 26 0.900 10.403 14.257 -3.870 -99.200 -91.000 HIS 43 0.900 7.514 -10.535 11.920 -99.200 -91.000 PHE 44 1.000 3.430 -10.175 5.820 -99.200 -91.000 PHE 71 1.000 5.248 5.754 0.911 -99.200 -91.000 PHE 74 1.000 7.520 0.229 1.200 -99.200 -91.000 PHE 77 1.000 8.309 -3.240 -7.703 -99.200 -91.000 HIS 86 0.900 -1.089 -17.470 -3.937 -99.200 -91.000 PHE 88 1.000 -5.864 -12.529 1.138 -99.200 -91.000 PHE 89 1.000 -9.260 -12.445 3.218 -99.200 -91.000 HIS 91 0.900 -3.294 -14.094 8.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4cA15 MET 0 HA 0.01 -0.05 0.15 -0.75 4.52 3.87 1b4cA15 MET 0 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 1b4cA15 MET 0 HB3 0.01 0.00 0.12 -0.04 2.03 2.12 1b4cA15 MET 0 HG2 0.01 0.02 0.02 -0.04 2.63 2.64 1b4cA15 MET 0 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 1b4cA15 MET 0 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1b4cA15 SER 1 H 0.01 0.11 0.11 -0.55 8.46 8.14 1b4cA15 SER 1 HA 0.01 0.16 0.47 -0.75 4.49 4.38 1b4cA15 SER 1 HB2 0.01 0.02 0.18 -0.04 3.95 4.13 1b4cA15 SER 1 HB3 0.01 0.12 0.17 -0.04 3.93 4.19 1b4cA15 GLU 2 H 0.01 0.19 0.18 -0.55 8.60 8.43 1b4cA15 GLU 2 HA 0.02 0.13 0.38 -0.75 4.29 4.07 1b4cA15 GLU 2 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1b4cA15 GLU 2 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 1b4cA15 GLU 2 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.25 1b4cA15 GLU 2 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 1b4cA15 LEU 3 H 0.02 0.05 -0.25 -0.55 8.37 7.65 1b4cA15 LEU 3 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1b4cA15 LEU 3 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 1b4cA15 LEU 3 HB3 0.03 -0.01 0.03 -0.04 1.64 1.64 1b4cA15 LEU 3 HG 0.04 0.03 0.02 -0.04 1.64 1.70 1b4cA15 LEU 3 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1b4cA15 LEU 3 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1b4cA15 GLU 4 H 0.02 0.08 -0.20 -0.55 8.60 7.96 1b4cA15 GLU 4 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1b4cA15 GLU 4 HB2 0.02 0.12 0.06 -0.04 2.09 2.24 1b4cA15 GLU 4 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 1b4cA15 GLU 4 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1b4cA15 GLU 4 HG3 0.02 -0.09 0.07 -0.04 2.34 2.30 1b4cA15 LYS 5 H 0.02 0.43 -0.36 -0.55 8.42 7.95 1b4cA15 LYS 5 HA 0.02 0.00 0.31 -0.75 4.32 3.90 1b4cA15 LYS 5 HB2 0.02 0.07 0.06 -0.04 1.87 1.97 1b4cA15 LYS 5 HB3 0.03 0.18 0.09 -0.04 1.79 2.04 1b4cA15 LYS 5 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 1b4cA15 LYS 5 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 1b4cA15 LYS 5 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 1b4cA15 LYS 5 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1b4cA15 LYS 5 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1b4cA15 LYS 5 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1b4cA15 ALA 6 H 0.04 0.42 -0.34 -0.55 8.40 7.97 1b4cA15 ALA 6 HA 0.06 0.02 0.58 -0.75 4.34 4.24 1b4cA15 ALA 6 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1b4cA15 MET 7 H 0.04 0.53 -0.03 -0.55 8.47 8.46 1b4cA15 MET 7 HA 0.07 0.01 0.43 -0.75 4.52 4.28 1b4cA15 MET 7 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 1b4cA15 MET 7 HB3 0.03 0.02 0.09 -0.04 2.03 2.13 1b4cA15 MET 7 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 1b4cA15 MET 7 HG3 0.04 -0.02 0.03 -0.04 2.56 2.57 1b4cA15 MET 7 HE3 0.07 -0.00 -0.00 -0.04 2.10 2.12 1b4cA15 VAL 8 H 0.04 0.54 -0.09 -0.55 8.24 8.18 1b4cA15 VAL 8 HA 0.03 0.02 0.42 -0.75 4.13 3.85 1b4cA15 VAL 8 HB 0.03 0.10 0.04 -0.04 2.12 2.25 1b4cA15 VAL 8 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.93 1b4cA15 VAL 8 HG23 0.02 0.06 0.02 -0.04 0.95 1.01 1b4cA15 ALA 9 H 0.05 0.36 -0.31 -0.55 8.40 7.96 1b4cA15 ALA 9 HA 0.06 0.00 0.41 -0.75 4.34 4.05 1b4cA15 ALA 9 HB3 0.06 0.06 0.15 -0.04 1.41 1.65 1b4cA15 LEU 10 H 0.10 0.65 -0.15 -0.55 8.37 8.42 1b4cA15 LEU 10 HA 0.17 -0.03 0.35 -0.75 4.35 4.08 1b4cA15 LEU 10 HB2 0.15 0.28 0.20 -0.04 1.64 2.22 1b4cA15 LEU 10 HB3 0.26 -0.08 -0.00 -0.04 1.64 1.78 1b4cA15 LEU 10 HG 0.13 0.02 0.10 -0.04 1.64 1.85 1b4cA15 LEU 10 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.00 1b4cA15 LEU 10 HD23 0.22 -0.02 0.02 -0.04 0.89 1.06 1b4cA15 ILE 11 H 0.11 0.35 -0.40 -0.55 8.25 7.77 1b4cA15 ILE 11 HA 0.21 -0.04 0.38 -0.75 4.18 3.98 1b4cA15 ILE 11 HB 0.06 0.17 0.13 -0.04 1.89 2.21 1b4cA15 ILE 11 HG12 0.04 0.24 0.17 -0.04 1.49 1.90 1b4cA15 ILE 11 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.14 1b4cA15 ILE 11 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.91 1b4cA15 ILE 11 HD13 -0.07 -0.04 -0.04 -0.04 0.88 0.70 1b4cA15 ASP 12 H 0.10 0.48 -0.11 -0.55 8.40 8.32 1b4cA15 ASP 12 HA 0.06 -0.02 0.35 -0.75 4.63 4.26 1b4cA15 ASP 12 HB2 0.06 0.00 0.19 -0.04 2.71 2.92 1b4cA15 ASP 12 HB3 0.08 0.03 0.17 -0.04 2.70 2.94 1b4cA15 VAL 13 H 0.14 0.51 -0.13 -0.55 8.24 8.21 1b4cA15 VAL 13 HA 0.16 0.04 0.59 -0.75 4.13 4.17 1b4cA15 VAL 13 HB 0.14 0.07 0.13 -0.04 2.12 2.41 1b4cA15 VAL 13 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.96 1b4cA15 VAL 13 HG23 0.11 0.01 -0.01 -0.04 0.95 1.01 1b4cA15 PHE 14 H 0.28 0.77 0.09 -0.55 8.34 8.93 1b4cA15 PHE 14 HA -0.06 -0.05 0.36 -0.75 4.62 4.11 1b4cA15 PHE 14 HB2 0.13 0.01 0.10 -0.04 3.15 3.35 1b4cA15 PHE 14 HB3 0.21 0.07 0.09 -0.04 3.06 3.39 1b4cA15 PHE 14 HD2 -0.20 0.05 -0.12 -0.04 7.28 6.96 1b4cA15 PHE 14 HE2 -0.18 -0.00 -0.06 -0.04 7.38 7.10 1b4cA15 PHE 14 HZ 0.03 -0.04 -0.13 -0.04 7.32 7.14 1b4cA15 HIS 15 H 0.32 0.52 -0.57 -0.55 8.41 8.14 1b4cA15 HIS 15 HA 0.06 0.06 0.42 -0.75 4.63 4.42 1b4cA15 HIS 15 HB2 0.14 -0.05 0.02 -0.04 3.26 3.34 1b4cA15 HIS 15 HB3 0.09 0.16 0.04 -0.04 3.20 3.45 1b4cA15 HIS 15 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.94 1b4cA15 HIS 15 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1b4cA15 GLN 16 H 0.21 0.31 -0.17 -0.55 8.47 8.27 1b4cA15 GLN 16 HA 0.17 -0.00 0.34 -0.75 4.36 4.11 1b4cA15 GLN 16 HB2 0.12 0.08 0.20 -0.04 2.15 2.51 1b4cA15 GLN 16 HB3 0.21 0.03 0.18 -0.04 2.02 2.40 1b4cA15 GLN 16 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1b4cA15 GLN 16 HG3 0.02 -0.04 0.00 -0.04 2.39 2.34 1b4cA15 GLN 16 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.77 1b4cA15 GLN 16 HE22 -0.35 -0.03 -0.09 -0.04 7.69 7.18 1b4cA15 TYR 17 H 0.25 0.37 -0.27 -0.55 8.29 8.09 1b4cA15 TYR 17 HA -0.09 0.05 0.50 -0.75 4.56 4.26 1b4cA15 TYR 17 HB2 -0.28 0.09 0.10 -0.04 3.06 2.92 1b4cA15 TYR 17 HB3 -0.20 -0.06 -0.02 -0.04 2.98 2.66 1b4cA15 TYR 17 HD2 -0.08 0.04 -0.01 -0.04 7.15 7.06 1b4cA15 TYR 17 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.72 1b4cA15 SER 18 H -0.18 0.36 -0.19 -0.55 8.46 7.90 1b4cA15 SER 18 HA -0.13 0.01 0.76 -0.75 4.49 4.37 1b4cA15 SER 18 HB2 -0.15 -0.09 0.22 -0.04 3.95 3.89 1b4cA15 SER 18 HB3 -0.27 -0.06 0.09 -0.04 3.93 3.65 1b4cA15 GLY 19 H -0.12 0.25 -0.32 -0.55 8.43 7.69 1b4cA15 GLY 19 HA2 -0.49 0.16 0.77 -0.51 4.01 3.94 1b4cA15 GLY 19 HA3 -0.03 0.10 0.23 -0.51 4.01 3.80 1b4cA15 ARG 20 H -0.07 0.05 0.11 -0.55 8.46 7.99 1b4cA15 ARG 20 HA -0.02 0.11 0.47 -0.75 4.34 4.15 1b4cA15 ARG 20 HB2 -0.03 0.00 0.08 -0.04 1.90 1.91 1b4cA15 ARG 20 HB3 -0.04 0.05 0.16 -0.04 1.80 1.93 1b4cA15 ARG 20 HG2 -0.06 0.06 0.22 -0.04 1.67 1.85 1b4cA15 ARG 20 HG3 -0.04 -0.10 0.01 -0.04 1.67 1.49 1b4cA15 ARG 20 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1b4cA15 ARG 20 HD3 -0.05 0.07 0.09 -0.04 3.22 3.29 1b4cA15 GLU 21 H -0.06 -0.09 -0.37 -0.55 8.60 7.54 1b4cA15 GLU 21 HA -0.01 0.25 0.68 -0.75 4.29 4.46 1b4cA15 GLU 21 HB2 -0.02 -0.09 0.04 -0.04 2.09 1.97 1b4cA15 GLU 21 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.98 1b4cA15 GLU 21 HG2 -0.01 0.25 -0.06 -0.04 2.34 2.48 1b4cA15 GLU 21 HG3 -0.02 -0.13 -0.55 -0.04 2.34 1.60 1b4cA15 GLY 22 H -0.06 -0.02 -0.00 -0.55 8.43 7.80 1b4cA15 GLY 22 HA2 -0.03 0.05 0.33 -0.51 4.01 3.85 1b4cA15 GLY 22 HA3 -0.05 0.14 0.30 -0.51 4.01 3.89 1b4cA15 ASP 23 H 0.00 -0.21 -1.19 -0.55 8.40 6.46 1b4cA15 ASP 23 HA 0.03 0.08 0.34 -0.75 4.63 4.33 1b4cA15 ASP 23 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 1b4cA15 ASP 23 HB3 0.02 -0.15 0.07 -0.04 2.70 2.59 1b4cA15 LYS 24 H 0.03 -0.04 -0.15 -0.55 8.42 7.70 1b4cA15 LYS 24 HA 0.13 0.16 0.65 -0.75 4.32 4.51 1b4cA15 LYS 24 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.80 1b4cA15 LYS 24 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1b4cA15 LYS 24 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1b4cA15 LYS 24 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.25 1b4cA15 LYS 24 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1b4cA15 LYS 24 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1b4cA15 LYS 24 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 1b4cA15 LYS 24 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1b4cA15 HIS 25 H 0.10 0.12 0.05 -0.55 8.41 8.14 1b4cA15 HIS 25 HA 0.10 0.26 0.77 -0.75 4.63 5.00 1b4cA15 HIS 25 HB2 0.06 -0.05 0.20 -0.04 3.26 3.43 1b4cA15 HIS 25 HB3 0.05 0.12 0.03 -0.04 3.20 3.35 1b4cA15 HIS 25 HD2 0.04 -0.08 0.10 -0.04 6.97 6.98 1b4cA15 HIS 25 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 1b4cA15 LYS 26 H -0.03 0.23 -0.39 -0.55 8.42 7.68 1b4cA15 LYS 26 HA -0.02 0.11 0.80 -0.75 4.32 4.45 1b4cA15 LYS 26 HB2 -0.08 -0.01 -0.11 -0.04 1.87 1.63 1b4cA15 LYS 26 HB3 -0.07 0.01 -0.11 -0.04 1.79 1.57 1b4cA15 LYS 26 HG2 -0.49 0.13 -0.35 -0.04 1.46 0.71 1b4cA15 LYS 26 HG3 -0.40 -0.19 -0.30 -0.04 1.46 0.53 1b4cA15 LYS 26 HD2 -0.11 0.00 -0.09 -0.04 1.69 1.45 1b4cA15 LYS 26 HD3 -0.11 0.03 -0.11 -0.04 1.68 1.45 1b4cA15 LYS 26 HE2 -0.23 -0.04 -0.06 -0.04 2.99 2.63 1b4cA15 LYS 26 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.88 1b4cA15 LEU 27 H 0.05 0.64 0.23 -0.55 8.37 8.74 1b4cA15 LEU 27 HA 0.01 0.13 0.89 -0.75 4.35 4.62 1b4cA15 LEU 27 HB2 0.17 -0.00 -0.13 -0.04 1.64 1.64 1b4cA15 LEU 27 HB3 0.08 0.07 0.01 -0.04 1.64 1.75 1b4cA15 LEU 27 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 1b4cA15 LEU 27 HD13 -0.13 0.02 -0.01 -0.04 0.93 0.76 1b4cA15 LEU 27 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 1b4cA15 LYS 28 H -0.01 0.16 0.16 -0.55 8.42 8.17 1b4cA15 LYS 28 HA -0.00 0.11 0.78 -0.75 4.32 4.45 1b4cA15 LYS 28 HB2 -0.01 0.13 0.11 -0.04 1.87 2.05 1b4cA15 LYS 28 HB3 -0.02 -0.13 0.09 -0.04 1.79 1.69 1b4cA15 LYS 28 HG2 -0.01 -0.28 0.11 -0.04 1.46 1.24 1b4cA15 LYS 28 HG3 -0.01 0.23 0.12 -0.04 1.46 1.76 1b4cA15 LYS 28 HD2 -0.01 0.07 0.05 -0.04 1.69 1.76 1b4cA15 LYS 28 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1b4cA15 LYS 28 HE2 -0.01 0.16 0.09 -0.04 2.99 3.18 1b4cA15 LYS 28 HE3 -0.01 0.04 0.04 -0.04 2.99 3.03 1b4cA15 LYS 29 H -0.02 0.22 0.12 -0.55 8.42 8.20 1b4cA15 LYS 29 HA -0.04 0.10 0.36 -0.75 4.32 3.99 1b4cA15 LYS 29 HB2 -0.07 0.05 -0.18 -0.04 1.87 1.63 1b4cA15 LYS 29 HB3 -0.06 0.09 0.09 -0.04 1.79 1.86 1b4cA15 LYS 29 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.46 1b4cA15 LYS 29 HG3 -0.03 -0.32 0.13 -0.04 1.46 1.20 1b4cA15 LYS 29 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.51 1b4cA15 LYS 29 HD3 -0.04 0.14 0.03 -0.04 1.68 1.78 1b4cA15 LYS 29 HE2 -0.02 -0.06 0.04 -0.04 2.99 2.91 1b4cA15 LYS 29 HE3 -0.02 0.19 0.09 -0.04 2.99 3.20 1b4cA15 SER 30 H -0.02 0.10 -0.14 -0.55 8.46 7.85 1b4cA15 SER 30 HA -0.03 0.11 0.36 -0.75 4.49 4.18 1b4cA15 SER 30 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 1b4cA15 SER 30 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 1b4cA15 GLU 31 H -0.02 0.06 -0.36 -0.55 8.60 7.74 1b4cA15 GLU 31 HA -0.02 0.14 0.54 -0.75 4.29 4.21 1b4cA15 GLU 31 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.09 1b4cA15 GLU 31 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 1b4cA15 GLU 31 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.16 1b4cA15 GLU 31 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1b4cA15 LEU 32 H -0.03 0.37 -0.18 -0.55 8.37 7.98 1b4cA15 LEU 32 HA -0.07 0.04 0.37 -0.75 4.35 3.94 1b4cA15 LEU 32 HB2 -0.01 0.10 0.02 -0.04 1.64 1.71 1b4cA15 LEU 32 HB3 -0.02 0.04 0.05 -0.04 1.64 1.66 1b4cA15 LEU 32 HG 0.06 -0.00 -0.02 -0.04 1.64 1.64 1b4cA15 LEU 32 HD13 0.13 -0.00 -0.15 -0.04 0.93 0.87 1b4cA15 LEU 32 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 1b4cA15 LYS 33 H -0.03 0.65 -0.18 -0.55 8.42 8.30 1b4cA15 LYS 33 HA -0.03 -0.00 0.33 -0.75 4.32 3.86 1b4cA15 LYS 33 HB2 -0.02 0.12 0.13 -0.04 1.87 2.06 1b4cA15 LYS 33 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 1b4cA15 LYS 33 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.34 1b4cA15 LYS 33 HG3 -0.06 0.13 0.03 -0.04 1.46 1.52 1b4cA15 LYS 33 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1b4cA15 LYS 33 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1b4cA15 LYS 33 HE2 -0.04 0.04 0.00 -0.04 2.99 2.95 1b4cA15 LYS 33 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 1b4cA15 GLU 34 H -0.01 0.33 -0.21 -0.55 8.60 8.17 1b4cA15 GLU 34 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 1b4cA15 GLU 34 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 1b4cA15 GLU 34 HB3 0.01 0.12 0.07 -0.04 1.99 2.16 1b4cA15 GLU 34 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 1b4cA15 GLU 34 HG3 0.06 -0.03 -0.02 -0.04 2.34 2.31 1b4cA15 LEU 35 H -0.05 0.39 -0.53 -0.55 8.37 7.63 1b4cA15 LEU 35 HA -0.16 0.01 0.47 -0.75 4.35 3.91 1b4cA15 LEU 35 HB2 -0.11 0.19 0.21 -0.04 1.64 1.89 1b4cA15 LEU 35 HB3 -0.14 -0.07 -0.00 -0.04 1.64 1.39 1b4cA15 LEU 35 HG -0.41 0.01 -0.01 -0.04 1.64 1.19 1b4cA15 LEU 35 HD13 -0.41 -0.01 -0.06 -0.04 0.93 0.42 1b4cA15 LEU 35 HD23 -1.02 -0.01 -0.01 -0.04 0.89 -0.19 1b4cA15 ILE 36 H 0.01 0.57 -0.01 -0.55 8.25 8.27 1b4cA15 ILE 36 HA 0.06 -0.05 0.39 -0.75 4.18 3.83 1b4cA15 ILE 36 HB 0.01 0.12 0.10 -0.04 1.89 2.08 1b4cA15 ILE 36 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.44 1b4cA15 ILE 36 HG13 0.03 0.26 0.06 -0.04 1.21 1.53 1b4cA15 ILE 36 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.83 1b4cA15 ILE 36 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.70 1b4cA15 ASN 37 H 0.01 0.45 -0.33 -0.55 8.53 8.13 1b4cA15 ASN 37 HA 0.03 0.04 0.35 -0.75 4.76 4.43 1b4cA15 ASN 37 HB2 0.02 -0.04 0.04 -0.04 2.88 2.85 1b4cA15 ASN 37 HB3 0.03 0.18 0.10 -0.04 2.79 3.06 1b4cA15 ASN 37 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1b4cA15 ASN 37 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 1b4cA15 ASN 38 H 0.03 0.34 -0.22 -0.55 8.53 8.13 1b4cA15 ASN 38 HA 0.04 0.15 0.82 -0.75 4.76 5.02 1b4cA15 ASN 38 HB2 0.07 -0.01 0.01 -0.04 2.88 2.90 1b4cA15 ASN 38 HB3 0.07 0.05 0.07 -0.04 2.79 2.94 1b4cA15 ASN 38 HD21 0.06 -0.02 0.03 -0.04 7.03 7.06 1b4cA15 ASN 38 HD22 0.06 0.01 0.04 -0.04 7.74 7.80 1b4cA15 GLU 39 H 0.02 0.62 0.10 -0.55 8.60 8.80 1b4cA15 GLU 39 HA 0.02 0.13 0.78 -0.75 4.29 4.46 1b4cA15 GLU 39 HB2 0.07 0.06 0.02 -0.04 2.09 2.19 1b4cA15 GLU 39 HB3 0.09 -0.06 0.05 -0.04 1.99 2.02 1b4cA15 GLU 39 HG2 -0.08 0.04 0.07 -0.04 2.34 2.32 1b4cA15 GLU 39 HG3 -0.12 -0.08 -0.00 -0.04 2.34 2.10 1b4cA15 LEU 40 H 0.07 0.40 -0.03 -0.55 8.37 8.26 1b4cA15 LEU 40 HA 0.30 0.12 0.82 -0.75 4.35 4.84 1b4cA15 LEU 40 HB2 0.07 0.13 0.17 -0.04 1.64 1.97 1b4cA15 LEU 40 HB3 0.13 -0.05 0.16 -0.04 1.64 1.84 1b4cA15 LEU 40 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 1b4cA15 LEU 40 HD13 0.08 0.05 -0.31 -0.04 0.93 0.70 1b4cA15 LEU 40 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 1b4cA15 SER 41 H 0.05 0.21 -0.55 -0.55 8.46 7.62 1b4cA15 SER 41 HA 0.10 0.13 0.45 -0.75 4.49 4.41 1b4cA15 SER 41 HB2 0.06 0.37 0.12 -0.04 3.95 4.46 1b4cA15 SER 41 HB3 0.05 0.00 -0.02 -0.04 3.93 3.93 1b4cA15 HIS 42 H 0.07 0.12 -0.29 -0.55 8.41 7.77 1b4cA15 HIS 42 HA -0.07 0.13 0.47 -0.75 4.63 4.41 1b4cA15 HIS 42 HB2 -0.28 -0.01 0.06 -0.04 3.26 2.99 1b4cA15 HIS 42 HB3 -0.33 0.04 -0.03 -0.04 3.20 2.84 1b4cA15 HIS 42 HD2 -0.08 0.01 -0.00 -0.04 6.97 6.85 1b4cA15 HIS 42 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 1b4cA15 PHE 43 H 0.20 0.10 -0.26 -0.55 8.34 7.83 1b4cA15 PHE 43 HA 0.08 0.07 0.43 -0.75 4.62 4.45 1b4cA15 PHE 43 HB2 0.05 0.08 -0.02 -0.04 3.15 3.22 1b4cA15 PHE 43 HB3 0.05 0.07 0.00 -0.04 3.06 3.14 1b4cA15 PHE 43 HD2 0.07 0.01 0.05 -0.04 7.28 7.37 1b4cA15 PHE 43 HE2 0.10 0.04 0.03 -0.04 7.38 7.51 1b4cA15 PHE 43 HZ 0.11 -0.00 0.01 -0.04 7.32 7.39 1b4cA15 LEU 44 H 0.17 0.17 -0.71 -0.55 8.37 7.45 1b4cA15 LEU 44 HA 0.09 -0.02 0.23 -0.75 4.35 3.90 1b4cA15 LEU 44 HB2 0.09 0.02 0.12 -0.04 1.64 1.83 1b4cA15 LEU 44 HB3 0.07 0.21 0.05 -0.04 1.64 1.94 1b4cA15 LEU 44 HG 0.04 -0.00 -0.25 -0.04 1.64 1.39 1b4cA15 LEU 44 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 1b4cA15 LEU 44 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1b4cA15 GLU 45 H 0.05 0.25 -0.59 -0.55 8.60 7.77 1b4cA15 GLU 45 HA 0.02 0.08 0.58 -0.75 4.29 4.22 1b4cA15 GLU 45 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 1b4cA15 GLU 45 HB3 -0.00 0.04 0.01 -0.04 1.99 1.99 1b4cA15 GLU 45 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.28 1b4cA15 GLU 45 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1b4cA15 GLU 46 H 0.07 0.19 -0.21 -0.55 8.60 8.11 1b4cA15 GLU 46 HA 0.04 0.09 0.61 -0.75 4.29 4.27 1b4cA15 GLU 46 HB2 0.17 0.01 0.23 -0.04 2.09 2.47 1b4cA15 GLU 46 HB3 0.08 -0.06 0.11 -0.04 1.99 2.08 1b4cA15 GLU 46 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1b4cA15 GLU 46 HG3 0.03 -0.01 0.01 -0.04 2.34 2.34 1b4cA15 ILE 47 H 0.02 0.46 -0.40 -0.55 8.25 7.78 1b4cA15 ILE 47 HA -0.01 0.06 0.78 -0.75 4.18 4.25 1b4cA15 ILE 47 HB 0.02 0.11 0.01 -0.04 1.89 1.98 1b4cA15 ILE 47 HG12 0.04 -0.05 -0.17 -0.04 1.49 1.27 1b4cA15 ILE 47 HG13 0.08 0.23 -0.63 -0.04 1.21 0.85 1b4cA15 ILE 47 HG23 -0.01 -0.06 -0.31 -0.04 0.93 0.51 1b4cA15 ILE 47 HD13 0.05 0.03 -0.09 -0.04 0.88 0.82 1b4cA15 LYS 48 H -0.12 0.13 0.06 -0.55 8.42 7.93 1b4cA15 LYS 48 HA -0.05 0.24 0.82 -0.75 4.32 4.58 1b4cA15 LYS 48 HB2 -0.11 0.03 0.04 -0.04 1.87 1.80 1b4cA15 LYS 48 HB3 -0.28 -0.03 0.17 -0.04 1.79 1.60 1b4cA15 LYS 48 HG2 -0.06 -0.04 -0.06 -0.04 1.46 1.26 1b4cA15 LYS 48 HG3 -0.04 0.05 0.07 -0.04 1.46 1.49 1b4cA15 LYS 48 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1b4cA15 LYS 48 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 1b4cA15 LYS 48 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1b4cA15 LYS 48 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 1b4cA15 GLU 49 H -0.19 0.16 0.10 -0.55 8.60 8.11 1b4cA15 GLU 49 HA -0.04 0.18 0.64 -0.75 4.29 4.31 1b4cA15 GLU 49 HB2 -0.04 -0.01 0.30 -0.04 2.09 2.31 1b4cA15 GLU 49 HB3 0.01 0.00 0.21 -0.04 1.99 2.16 1b4cA15 GLU 49 HG2 -0.48 0.02 0.22 -0.04 2.34 2.06 1b4cA15 GLU 49 HG3 0.12 0.08 0.14 -0.04 2.34 2.65 1b4cA15 GLN 50 H -0.03 0.69 -0.20 -0.55 8.47 8.38 1b4cA15 GLN 50 HA -0.01 0.05 0.21 -0.75 4.36 3.86 1b4cA15 GLN 50 HB2 -0.01 0.15 0.07 -0.04 2.15 2.32 1b4cA15 GLN 50 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1b4cA15 GLN 50 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.41 1b4cA15 GLN 50 HG3 -0.00 0.06 0.00 -0.04 2.39 2.41 1b4cA15 GLN 50 HE21 -0.00 0.02 -0.17 -0.04 6.97 6.77 1b4cA15 GLN 50 HE22 -0.00 -0.01 -0.19 -0.04 7.69 7.44 1b4cA15 GLU 51 H -0.01 0.04 -0.72 -0.55 8.60 7.37 1b4cA15 GLU 51 HA 0.00 0.10 0.50 -0.75 4.29 4.14 1b4cA15 GLU 51 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1b4cA15 GLU 51 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1b4cA15 GLU 51 HG2 0.00 -0.08 0.00 -0.04 2.34 2.22 1b4cA15 GLU 51 HG3 0.01 0.05 -0.10 -0.04 2.34 2.26 1b4cA15 VAL 52 H -0.00 0.80 -0.04 -0.55 8.24 8.45 1b4cA15 VAL 52 HA 0.01 0.08 0.55 -0.75 4.13 4.01 1b4cA15 VAL 52 HB 0.00 0.06 0.21 -0.04 2.12 2.35 1b4cA15 VAL 52 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1b4cA15 VAL 52 HG23 0.03 -0.02 0.08 -0.04 0.95 1.00 1b4cA15 VAL 53 H -0.00 0.28 -0.08 -0.55 8.24 7.88 1b4cA15 VAL 53 HA 0.01 0.05 0.37 -0.75 4.13 3.80 1b4cA15 VAL 53 HB 0.00 0.07 0.03 -0.04 2.12 2.18 1b4cA15 VAL 53 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1b4cA15 VAL 53 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1b4cA15 ASP 54 H 0.00 0.33 -0.48 -0.55 8.40 7.71 1b4cA15 ASP 54 HA -0.00 0.02 0.36 -0.75 4.63 4.25 1b4cA15 ASP 54 HB2 0.00 0.16 0.13 -0.04 2.71 2.96 1b4cA15 ASP 54 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 1b4cA15 LYS 55 H 0.01 0.43 -0.26 -0.55 8.42 8.05 1b4cA15 LYS 55 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1b4cA15 LYS 55 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 1b4cA15 LYS 55 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 1b4cA15 LYS 55 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1b4cA15 LYS 55 HG3 0.01 0.13 0.10 -0.04 1.46 1.66 1b4cA15 LYS 55 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1b4cA15 LYS 55 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1b4cA15 LYS 55 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1b4cA15 LYS 55 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1b4cA15 VAL 56 H 0.01 0.36 -0.47 -0.55 8.24 7.60 1b4cA15 VAL 56 HA 0.05 0.01 0.43 -0.75 4.13 3.87 1b4cA15 VAL 56 HB -0.00 0.21 0.20 -0.04 2.12 2.48 1b4cA15 VAL 56 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1b4cA15 VAL 56 HG23 0.07 0.05 -0.02 -0.04 0.95 1.02 1b4cA15 MET 57 H -0.02 0.53 -0.03 -0.55 8.47 8.40 1b4cA15 MET 57 HA -0.07 -0.04 0.34 -0.75 4.52 3.99 1b4cA15 MET 57 HB2 -0.02 0.16 0.13 -0.04 2.15 2.39 1b4cA15 MET 57 HB3 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1b4cA15 MET 57 HG2 -0.01 0.02 0.00 -0.04 2.63 2.60 1b4cA15 MET 57 HG3 -0.03 -0.06 0.04 -0.04 2.56 2.47 1b4cA15 MET 57 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1b4cA15 GLU 58 H -0.03 0.27 -0.75 -0.55 8.60 7.55 1b4cA15 GLU 58 HA -0.03 0.05 0.61 -0.75 4.29 4.17 1b4cA15 GLU 58 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 1b4cA15 GLU 58 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1b4cA15 GLU 58 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1b4cA15 GLU 58 HG3 -0.01 0.18 -0.01 -0.04 2.34 2.46 1b4cA15 THR 59 H -0.03 0.62 0.04 -0.55 8.28 8.36 1b4cA15 THR 59 HA 0.01 0.06 0.45 -0.75 4.39 4.16 1b4cA15 THR 59 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 1b4cA15 THR 59 HG23 0.26 -0.02 -0.02 -0.04 1.22 1.40 1b4cA15 LEU 60 H -0.24 0.74 -0.09 -0.55 8.37 8.24 1b4cA15 LEU 60 HA -0.34 0.00 0.35 -0.75 4.35 3.60 1b4cA15 LEU 60 HB2 -0.18 0.05 0.07 -0.04 1.64 1.54 1b4cA15 LEU 60 HB3 -0.21 -0.10 -0.03 -0.04 1.64 1.26 1b4cA15 LEU 60 HG -0.55 0.18 0.01 -0.04 1.64 1.24 1b4cA15 LEU 60 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.55 1b4cA15 LEU 60 HD23 -1.03 -0.02 -0.07 -0.04 0.89 -0.27 1b4cA15 ASP 61 H -0.10 0.44 -0.20 -0.55 8.40 8.00 1b4cA15 ASP 61 HA -0.05 -0.10 0.32 -0.75 4.63 4.04 1b4cA15 ASP 61 HB2 -0.04 0.08 0.18 -0.04 2.71 2.88 1b4cA15 ASP 61 HB3 -0.03 0.12 0.08 -0.04 2.70 2.83 1b4cA15 GLU 62 H -0.05 0.22 -1.33 -0.55 8.60 6.90 1b4cA15 GLU 62 HA -0.01 0.03 0.76 -0.75 4.29 4.32 1b4cA15 GLU 62 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 1b4cA15 GLU 62 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 1b4cA15 GLU 62 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.20 1b4cA15 GLU 62 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.20 1b4cA15 ASP 63 H -0.03 0.33 -0.46 -0.55 8.40 7.70 1b4cA15 ASP 63 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1b4cA15 ASP 63 HB2 -0.03 0.10 0.15 -0.04 2.71 2.89 1b4cA15 ASP 63 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 1b4cA15 GLY 64 H 0.00 0.10 -0.42 -0.55 8.43 7.56 1b4cA15 GLY 64 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1b4cA15 GLY 64 HA3 0.02 0.16 0.30 -0.51 4.01 3.97 1b4cA15 ASP 65 H 0.02 0.00 -1.33 -0.55 8.40 6.54 1b4cA15 ASP 65 HA 0.02 0.23 0.84 -0.75 4.63 4.96 1b4cA15 ASP 65 HB2 0.03 -0.05 0.02 -0.04 2.71 2.67 1b4cA15 ASP 65 HB3 0.02 -0.01 0.18 -0.04 2.70 2.85 1b4cA15 GLY 66 H 0.01 0.02 -0.19 -0.55 8.43 7.72 1b4cA15 GLY 66 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1b4cA15 GLY 66 HA3 0.00 0.19 0.47 -0.51 4.01 4.16 1b4cA15 GLU 67 H 0.01 0.30 -0.98 -0.55 8.60 7.39 1b4cA15 GLU 67 HA -0.00 0.04 0.66 -0.75 4.29 4.23 1b4cA15 GLU 67 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.04 1b4cA15 GLU 67 HB3 -0.02 -0.04 -0.16 -0.04 1.99 1.73 1b4cA15 GLU 67 HG2 -0.01 0.04 -0.59 -0.04 2.34 1.74 1b4cA15 GLU 67 HG3 -0.02 -0.02 -0.14 -0.04 2.34 2.12 1b4cA15 CYS 68 H 0.02 0.68 0.34 -0.55 8.50 8.99 1b4cA15 CYS 68 HA 0.06 0.10 0.89 -0.75 4.58 4.88 1b4cA15 CYS 68 HB2 0.05 0.06 -0.00 -0.04 2.97 3.04 1b4cA15 CYS 68 HB3 0.09 -0.01 0.01 -0.04 2.97 3.01 1b4cA15 ASP 69 H 0.07 0.13 0.17 -0.55 8.40 8.22 1b4cA15 ASP 69 HA 0.08 0.19 0.64 -0.75 4.63 4.79 1b4cA15 ASP 69 HB2 0.06 0.14 0.15 -0.04 2.71 3.02 1b4cA15 ASP 69 HB3 0.09 -0.16 0.14 -0.04 2.70 2.74 1b4cA15 PHE 70 H 0.21 0.26 0.21 -0.55 8.34 8.47 1b4cA15 PHE 70 HA -0.02 0.15 0.51 -0.75 4.62 4.51 1b4cA15 PHE 70 HB2 -0.19 0.10 0.12 -0.04 3.15 3.14 1b4cA15 PHE 70 HB3 -0.08 0.01 0.09 -0.04 3.06 3.04 1b4cA15 PHE 70 HD2 -0.80 0.00 -0.15 -0.04 7.28 6.29 1b4cA15 PHE 70 HE2 -0.55 0.03 -0.04 -0.04 7.38 6.77 1b4cA15 PHE 70 HZ -0.06 0.03 -0.07 -0.04 7.32 7.19 1b4cA15 GLN 71 H 0.18 0.09 -0.08 -0.55 8.47 8.12 1b4cA15 GLN 71 HA 0.16 0.11 0.44 -0.75 4.36 4.31 1b4cA15 GLN 71 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 1b4cA15 GLN 71 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 1b4cA15 GLN 71 HG2 0.08 0.05 0.05 -0.04 2.40 2.54 1b4cA15 GLN 71 HG3 0.10 -0.05 0.08 -0.04 2.39 2.48 1b4cA15 GLN 71 HE21 0.03 0.05 0.02 -0.04 6.97 7.02 1b4cA15 GLN 71 HE22 0.04 0.01 0.03 -0.04 7.69 7.72 1b4cA15 GLU 72 H 0.10 0.09 -0.44 -0.55 8.60 7.80 1b4cA15 GLU 72 HA 0.03 0.08 0.45 -0.75 4.29 4.10 1b4cA15 GLU 72 HB2 0.16 0.14 -0.01 -0.04 2.09 2.34 1b4cA15 GLU 72 HB3 0.32 0.04 0.05 -0.04 1.99 2.36 1b4cA15 GLU 72 HG2 0.08 -0.14 0.03 -0.04 2.34 2.27 1b4cA15 GLU 72 HG3 0.11 0.01 0.10 -0.04 2.34 2.53 1b4cA15 PHE 73 H 0.11 0.20 -0.54 -0.55 8.34 7.56 1b4cA15 PHE 73 HA -0.00 0.05 0.46 -0.75 4.62 4.37 1b4cA15 PHE 73 HB2 -0.19 0.01 0.04 -0.04 3.15 2.97 1b4cA15 PHE 73 HB3 -0.63 0.14 0.14 -0.04 3.06 2.67 1b4cA15 PHE 73 HD2 -0.42 -0.01 -0.07 -0.04 7.28 6.75 1b4cA15 PHE 73 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1b4cA15 PHE 73 HZ -0.04 0.03 -0.06 -0.04 7.32 7.20 1b4cA15 MET 74 H -0.05 0.34 -0.15 -0.55 8.47 8.07 1b4cA15 MET 74 HA -0.32 0.09 0.46 -0.75 4.52 4.00 1b4cA15 MET 74 HB2 -0.00 0.02 0.14 -0.04 2.15 2.27 1b4cA15 MET 74 HB3 -0.02 0.00 0.02 -0.04 2.03 1.99 1b4cA15 MET 74 HG2 0.15 0.16 0.10 -0.04 2.63 3.00 1b4cA15 MET 74 HG3 0.24 -0.01 0.01 -0.04 2.56 2.76 1b4cA15 MET 74 HE3 0.04 0.00 -0.01 -0.04 2.10 2.08 1b4cA15 ALA 75 H -0.09 0.41 -0.04 -0.55 8.40 8.12 1b4cA15 ALA 75 HA -0.15 0.03 0.38 -0.75 4.34 3.85 1b4cA15 ALA 75 HB3 -0.23 0.02 0.08 -0.04 1.41 1.23 1b4cA15 PHE 76 H -0.11 0.45 -0.21 -0.55 8.34 7.92 1b4cA15 PHE 76 HA -0.09 0.00 0.40 -0.75 4.62 4.17 1b4cA15 PHE 76 HB2 -0.09 0.24 0.13 -0.04 3.15 3.39 1b4cA15 PHE 76 HB3 -0.08 -0.04 -0.05 -0.04 3.06 2.85 1b4cA15 PHE 76 HD2 -0.03 0.05 0.02 -0.04 7.28 7.29 1b4cA15 PHE 76 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.28 1b4cA15 PHE 76 HZ -0.01 0.07 -0.10 -0.04 7.32 7.23 1b4cA15 VAL 77 H -0.22 0.39 -0.47 -0.55 8.24 7.38 1b4cA15 VAL 77 HA -0.22 -0.02 0.42 -0.75 4.13 3.55 1b4cA15 VAL 77 HB -0.51 0.15 0.27 -0.04 2.12 1.98 1b4cA15 VAL 77 HG13 -0.28 -0.03 -0.08 -0.04 0.97 0.53 1b4cA15 VAL 77 HG23 -1.38 -0.07 0.02 -0.04 0.95 -0.53 1b4cA15 SER 78 H -0.16 0.54 -0.25 -0.55 8.46 8.03 1b4cA15 SER 78 HA -0.13 0.02 0.47 -0.75 4.49 4.09 1b4cA15 SER 78 HB2 -0.11 0.05 0.10 -0.04 3.95 3.95 1b4cA15 SER 78 HB3 -0.12 0.06 0.15 -0.04 3.93 3.98 1b4cA15 MET 79 H -0.10 0.53 -0.02 -0.55 8.47 8.33 1b4cA15 MET 79 HA -0.07 0.00 0.30 -0.75 4.52 4.00 1b4cA15 MET 79 HB2 0.01 0.11 0.10 -0.04 2.15 2.34 1b4cA15 MET 79 HB3 -0.00 -0.03 -0.03 -0.04 2.03 1.92 1b4cA15 MET 79 HG2 -0.08 -0.03 0.01 -0.04 2.63 2.50 1b4cA15 MET 79 HG3 -0.12 0.09 0.07 -0.04 2.56 2.56 1b4cA15 MET 79 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 1b4cA15 VAL 80 H -0.06 0.37 -0.49 -0.55 8.24 7.50 1b4cA15 VAL 80 HA -0.03 0.00 0.45 -0.75 4.13 3.79 1b4cA15 VAL 80 HB -0.11 0.11 0.11 -0.04 2.12 2.18 1b4cA15 VAL 80 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.78 1b4cA15 VAL 80 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 1b4cA15 THR 81 H -0.18 0.48 -0.01 -0.55 8.28 8.02 1b4cA15 THR 81 HA -0.34 0.04 0.47 -0.75 4.39 3.81 1b4cA15 THR 81 HB -0.22 -0.03 0.03 -0.04 4.32 4.06 1b4cA15 THR 81 HG23 -0.67 0.00 0.07 -0.04 1.22 0.58 1b4cA15 THR 82 H -0.12 0.97 -0.05 -0.55 8.28 8.54 1b4cA15 THR 82 HA -0.19 0.04 0.36 -0.75 4.39 3.84 1b4cA15 THR 82 HB -0.17 -0.07 -0.03 -0.04 4.32 4.01 1b4cA15 THR 82 HG23 -0.14 -0.03 -0.04 -0.04 1.22 0.97 1b4cA15 ALA 83 H -0.05 0.29 -0.67 -0.55 8.40 7.42 1b4cA15 ALA 83 HA 0.09 -0.04 0.40 -0.75 4.34 4.04 1b4cA15 ALA 83 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1b4cA15 CYS 84 H 0.00 0.39 -0.48 -0.55 8.50 7.87 1b4cA15 CYS 84 HA -0.06 -0.13 0.57 -0.75 4.58 4.21 1b4cA15 CYS 84 HB2 0.13 0.04 0.23 -0.04 2.97 3.33 1b4cA15 CYS 84 HB3 0.10 -0.00 0.14 -0.04 2.97 3.16 1b4cA15 HIS 85 H -0.29 0.37 0.27 -0.55 8.41 8.21 1b4cA15 HIS 85 HA -0.06 0.11 0.33 -0.75 4.63 4.26 1b4cA15 HIS 85 HB2 0.03 -0.03 0.05 -0.04 3.26 3.26 1b4cA15 HIS 85 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 1b4cA15 HIS 85 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 1b4cA15 HIS 85 HE1 -0.05 -0.05 0.17 -0.04 7.75 7.77 1b4cA15 GLU 86 H 0.11 -0.02 -0.95 -0.55 8.60 7.19 1b4cA15 GLU 86 HA 0.14 0.02 0.51 -0.75 4.29 4.21 1b4cA15 GLU 86 HB2 0.02 0.28 0.06 -0.04 2.09 2.41 1b4cA15 GLU 86 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 1b4cA15 GLU 86 HG2 0.05 -0.12 -0.14 -0.04 2.34 2.09 1b4cA15 GLU 86 HG3 0.04 0.05 -0.23 -0.04 2.34 2.15 1b4cA15 PHE 87 H 0.50 0.40 -0.67 -0.55 8.34 8.01 1b4cA15 PHE 87 HA -0.10 0.03 0.34 -0.75 4.62 4.14 1b4cA15 PHE 87 HB2 0.12 -0.06 0.05 -0.04 3.15 3.22 1b4cA15 PHE 87 HB3 0.06 0.26 0.10 -0.04 3.06 3.44 1b4cA15 PHE 87 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 1b4cA15 PHE 87 HE2 -0.18 -0.02 -0.01 -0.04 7.38 7.14 1b4cA15 PHE 87 HZ -1.09 -0.03 -0.02 -0.04 7.32 6.14 1b4cA15 PHE 88 H 0.13 0.13 -0.30 -0.55 8.34 7.74 1b4cA15 PHE 88 HA -0.42 0.14 0.71 -0.75 4.62 4.30 1b4cA15 PHE 88 HB2 -0.37 0.01 0.09 -0.04 3.15 2.84 1b4cA15 PHE 88 HB3 -0.20 0.00 -0.04 -0.04 3.06 2.78 1b4cA15 PHE 88 HD2 -1.24 -0.01 -0.20 -0.04 7.28 5.79 1b4cA15 PHE 88 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.20 1b4cA15 PHE 88 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 1b4cA15 GLU 89 H 0.08 -0.03 -0.23 -0.55 8.60 7.88 1b4cA15 GLU 89 HA 0.06 0.15 0.68 -0.75 4.29 4.43 1b4cA15 GLU 89 HB2 0.09 -0.04 0.05 -0.04 2.09 2.15 1b4cA15 GLU 89 HB3 0.07 -0.05 0.19 -0.04 1.99 2.15 1b4cA15 GLU 89 HG2 0.05 0.08 -0.09 -0.04 2.34 2.33 1b4cA15 GLU 89 HG3 0.05 0.00 0.00 -0.04 2.34 2.36 1b4cA15 HIS 90 H 0.20 0.27 -0.31 -0.55 8.41 8.02 1b4cA15 HIS 90 HA 0.05 0.05 0.35 -0.75 4.63 4.32 1b4cA15 HIS 90 HB2 -0.02 -0.05 0.07 -0.04 3.26 3.22 1b4cA15 HIS 90 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.16 1b4cA15 HIS 90 HD2 -0.09 0.09 -0.05 -0.04 6.97 6.88 1b4cA15 HIS 90 HE1 0.12 -0.10 0.04 -0.04 7.75 7.77 1b4cA15 GLU 91 H 0.06 0.08 0.10 -0.55 8.60 8.29 1b4cA15 GLU 91 HA 0.04 0.13 0.25 -0.75 4.29 3.95 1b4cA15 GLU 91 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1b4cA15 GLU 91 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1b4cA15 GLU 91 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1b4cA15 GLU 91 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36