============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 12.619 -4.226 5.996 -99.200 -91.000 PHE 20 1.000 3.458 2.511 -2.795 -99.200 -91.000 TYR 21 0.840 5.691 11.187 -2.641 -99.200 -91.000 HIS 32 0.900 -8.930 10.159 -7.678 -99.200 -91.000 PHE 33 1.000 -9.223 8.409 -4.354 -99.200 -91.000 PHE 34 1.000 -2.543 9.337 -2.955 -99.200 -91.000 HIS 45 0.900 -2.745 6.362 2.808 -99.200 -91.000 PHE 49 1.000 -0.603 -0.445 -0.242 -99.200 -91.000 TYR 52 0.840 -3.025 -4.944 5.748 -99.200 -91.000 PHE 54 1.000 7.571 -5.096 2.078 -99.200 -91.000 TYR 60 0.840 -6.170 -2.083 11.294 -99.200 -91.000 TYR 64 0.840 -10.917 7.028 11.731 -99.200 -91.000 HIS 69 0.900 -9.213 3.700 4.447 -99.200 -91.000 HIS 76 0.900 -13.132 11.401 -3.594 -99.200 -91.000 HIS 82 0.900 -10.640 3.753 -8.313 -99.200 -91.000 PHE 83 1.000 -5.990 -2.928 -2.018 -99.200 -91.000 HIS 116 0.900 -5.954 -9.145 4.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mwbA4 SER 2 HA 0.38 -0.04 0.16 -0.75 4.49 4.24 1mwbA4 SER 2 HB2 0.13 0.13 0.01 -0.04 3.95 4.17 1mwbA4 SER 2 HB3 0.08 0.03 -0.05 -0.04 3.93 3.94 1mwbA4 THR 3 H 0.07 0.41 0.11 -0.55 8.28 8.32 1mwbA4 THR 3 HA 0.06 0.09 0.47 -0.75 4.39 4.26 1mwbA4 THR 3 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 1mwbA4 THR 3 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 1mwbA4 LEU 4 H 0.02 0.20 -0.28 -0.55 8.37 7.77 1mwbA4 LEU 4 HA -0.05 0.09 0.38 -0.75 4.35 4.02 1mwbA4 LEU 4 HB2 -0.29 0.02 -0.01 -0.04 1.64 1.31 1mwbA4 LEU 4 HB3 -0.17 0.02 0.02 -0.04 1.64 1.47 1mwbA4 LEU 4 HG -0.03 0.00 0.06 -0.04 1.64 1.63 1mwbA4 LEU 4 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1mwbA4 LEU 4 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1mwbA4 TYR 5 H 0.07 0.31 -0.39 -0.55 8.29 7.73 1mwbA4 TYR 5 HA 0.01 -0.00 0.39 -0.75 4.56 4.20 1mwbA4 TYR 5 HB2 -0.00 0.24 0.07 -0.04 3.06 3.33 1mwbA4 TYR 5 HB3 -0.01 -0.06 -0.01 -0.04 2.98 2.86 1mwbA4 TYR 5 HD2 0.01 0.05 0.05 -0.04 7.15 7.22 1mwbA4 TYR 5 HE2 0.12 0.02 -0.04 -0.04 6.85 6.91 1mwbA4 GLU 6 H 0.11 0.26 -0.37 -0.55 8.60 8.06 1mwbA4 GLU 6 HA 0.06 0.05 0.36 -0.75 4.29 4.00 1mwbA4 GLU 6 HB2 0.04 0.21 0.15 -0.04 2.09 2.44 1mwbA4 GLU 6 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 1mwbA4 GLU 6 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 1mwbA4 GLU 6 HG3 0.07 0.01 0.08 -0.04 2.34 2.46 1mwbA4 LYS 7 H 0.01 0.29 -0.23 -0.55 8.42 7.93 1mwbA4 LYS 7 HA 0.01 0.06 0.41 -0.75 4.32 4.04 1mwbA4 LYS 7 HB2 -0.02 0.11 0.16 -0.04 1.87 2.09 1mwbA4 LYS 7 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1mwbA4 LYS 7 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1mwbA4 LYS 7 HG3 -0.00 0.07 0.06 -0.04 1.46 1.56 1mwbA4 LYS 7 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1mwbA4 LYS 7 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1mwbA4 LYS 7 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1mwbA4 LYS 7 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1mwbA4 LEU 8 H -0.00 0.32 -0.13 -0.55 8.37 8.00 1mwbA4 LEU 8 HA 0.00 0.07 0.46 -0.75 4.35 4.12 1mwbA4 LEU 8 HB2 0.03 -0.09 0.12 -0.04 1.64 1.66 1mwbA4 LEU 8 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1mwbA4 LEU 8 HG -0.06 0.25 0.10 -0.04 1.64 1.89 1mwbA4 LEU 8 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 1mwbA4 LEU 8 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 1mwbA4 GLY 9 H 0.04 0.42 -0.30 -0.55 8.43 8.05 1mwbA4 GLY 9 HA2 0.03 0.04 0.32 -0.51 4.01 3.88 1mwbA4 GLY 9 HA3 0.02 0.12 0.70 -0.51 4.01 4.35 1mwbA4 GLY 10 H 0.08 0.03 -0.18 -0.55 8.43 7.81 1mwbA4 GLY 10 HA2 0.14 -0.12 0.33 -0.51 4.01 3.84 1mwbA4 GLY 10 HA3 0.07 0.06 0.30 -0.51 4.01 3.92 1mwbA4 THR 11 H 0.04 -0.02 0.14 -0.55 8.28 7.89 1mwbA4 THR 11 HA 0.01 0.23 0.40 -0.75 4.39 4.28 1mwbA4 THR 11 HB 0.02 0.41 -0.03 -0.04 4.32 4.69 1mwbA4 THR 11 HG23 0.03 -0.05 -0.08 -0.04 1.22 1.08 1mwbA4 THR 12 H 0.01 0.29 0.15 -0.55 8.28 8.18 1mwbA4 THR 12 HA -0.00 0.11 0.46 -0.75 4.39 4.20 1mwbA4 THR 12 HB 0.01 0.05 0.10 -0.04 4.32 4.43 1mwbA4 THR 12 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 1mwbA4 ALA 13 H 0.03 0.05 -0.38 -0.55 8.40 7.55 1mwbA4 ALA 13 HA 0.04 0.15 0.39 -0.75 4.34 4.17 1mwbA4 ALA 13 HB3 0.09 0.02 0.02 -0.04 1.41 1.50 1mwbA4 VAL 14 H 0.03 0.09 -0.16 -0.55 8.24 7.65 1mwbA4 VAL 14 HA -0.08 0.11 0.43 -0.75 4.13 3.83 1mwbA4 VAL 14 HB -0.07 0.12 0.14 -0.04 2.12 2.26 1mwbA4 VAL 14 HG13 -0.24 0.02 -0.07 -0.04 0.97 0.64 1mwbA4 VAL 14 HG23 -0.17 -0.01 0.07 -0.04 0.95 0.80 1mwbA4 ASP 15 H -0.02 0.24 -0.20 -0.55 8.40 7.87 1mwbA4 ASP 15 HA -0.04 0.04 0.40 -0.75 4.63 4.28 1mwbA4 ASP 15 HB2 -0.03 0.03 0.10 -0.04 2.71 2.78 1mwbA4 ASP 15 HB3 -0.01 0.12 0.11 -0.04 2.70 2.88 1mwbA4 LEU 16 H 0.01 0.46 -0.32 -0.55 8.37 7.96 1mwbA4 LEU 16 HA 0.02 -0.00 0.38 -0.75 4.35 4.00 1mwbA4 LEU 16 HB2 0.02 0.03 0.13 -0.04 1.64 1.79 1mwbA4 LEU 16 HB3 0.04 0.21 0.16 -0.04 1.64 2.00 1mwbA4 LEU 16 HG 0.04 -0.01 -0.18 -0.04 1.64 1.46 1mwbA4 LEU 16 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1mwbA4 LEU 16 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1mwbA4 ALA 17 H 0.01 0.36 -0.28 -0.55 8.40 7.95 1mwbA4 ALA 17 HA 0.07 0.05 0.44 -0.75 4.34 4.14 1mwbA4 ALA 17 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1mwbA4 VAL 18 H -0.02 0.40 -0.11 -0.55 8.24 7.96 1mwbA4 VAL 18 HA 0.05 0.05 0.43 -0.75 4.13 3.90 1mwbA4 VAL 18 HB -0.02 0.05 0.16 -0.04 2.12 2.26 1mwbA4 VAL 18 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1mwbA4 VAL 18 HG23 -0.10 0.04 0.00 -0.04 0.95 0.85 1mwbA4 ASP 19 H 0.03 0.91 -0.01 -0.55 8.40 8.78 1mwbA4 ASP 19 HA 0.04 -0.00 0.39 -0.75 4.63 4.31 1mwbA4 ASP 19 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1mwbA4 ASP 19 HB3 0.03 0.06 0.12 -0.04 2.70 2.86 1mwbA4 LYS 20 H 0.07 0.57 -0.16 -0.55 8.42 8.34 1mwbA4 LYS 20 HA 0.05 0.01 0.43 -0.75 4.32 4.06 1mwbA4 LYS 20 HB2 0.06 0.06 0.15 -0.04 1.87 2.10 1mwbA4 LYS 20 HB3 0.10 0.07 0.14 -0.04 1.79 2.06 1mwbA4 LYS 20 HG2 0.06 0.01 -0.01 -0.04 1.46 1.48 1mwbA4 LYS 20 HG3 0.04 -0.05 -0.09 -0.04 1.46 1.32 1mwbA4 LYS 20 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1mwbA4 LYS 20 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1mwbA4 LYS 20 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1mwbA4 LYS 20 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1mwbA4 PHE 21 H 0.21 0.50 -0.19 -0.55 8.34 8.30 1mwbA4 PHE 21 HA -0.03 0.01 0.37 -0.75 4.62 4.22 1mwbA4 PHE 21 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 1mwbA4 PHE 21 HB3 -0.00 0.06 0.14 -0.04 3.06 3.21 1mwbA4 PHE 21 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.06 1mwbA4 PHE 21 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.09 1mwbA4 PHE 21 HZ -0.74 0.00 -0.05 -0.04 7.32 6.49 1mwbA4 TYR 22 H 0.23 0.64 -0.24 -0.55 8.29 8.37 1mwbA4 TYR 22 HA -0.11 -0.01 0.37 -0.75 4.56 4.05 1mwbA4 TYR 22 HB2 0.01 0.03 0.09 -0.04 3.06 3.14 1mwbA4 TYR 22 HB3 -0.02 0.16 0.17 -0.04 2.98 3.25 1mwbA4 TYR 22 HD2 -0.05 0.02 -0.13 -0.04 7.15 6.95 1mwbA4 TYR 22 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 1mwbA4 GLU 23 H 0.07 0.47 -0.17 -0.55 8.60 8.43 1mwbA4 GLU 23 HA -0.13 0.02 0.45 -0.75 4.29 3.86 1mwbA4 GLU 23 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 1mwbA4 GLU 23 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.90 1mwbA4 GLU 23 HG2 0.16 0.17 0.11 -0.04 2.34 2.74 1mwbA4 GLU 23 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1mwbA4 ARG 24 H -0.18 0.49 -0.19 -0.55 8.46 8.02 1mwbA4 ARG 24 HA -0.15 -0.00 0.38 -0.75 4.34 3.81 1mwbA4 ARG 24 HB2 -0.42 0.15 0.13 -0.04 1.90 1.72 1mwbA4 ARG 24 HB3 -0.23 -0.07 0.04 -0.04 1.80 1.50 1mwbA4 ARG 24 HG2 -0.09 0.15 0.09 -0.04 1.67 1.79 1mwbA4 ARG 24 HG3 -0.08 -0.02 -0.03 -0.04 1.67 1.50 1mwbA4 ARG 24 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.10 1mwbA4 ARG 24 HD3 -0.07 -0.04 -0.00 -0.04 3.22 3.07 1mwbA4 VAL 25 H -0.51 0.44 -0.33 -0.55 8.24 7.30 1mwbA4 VAL 25 HA -0.37 -0.00 0.39 -0.75 4.13 3.39 1mwbA4 VAL 25 HB -0.70 0.18 0.13 -0.04 2.12 1.68 1mwbA4 VAL 25 HG13 -0.89 -0.03 -0.15 -0.04 0.97 -0.14 1mwbA4 VAL 25 HG23 -0.78 0.02 0.02 -0.04 0.95 0.17 1mwbA4 LEU 26 H -0.43 0.35 -0.16 -0.55 8.37 7.58 1mwbA4 LEU 26 HA -0.19 0.04 0.35 -0.75 4.35 3.80 1mwbA4 LEU 26 HB2 -0.20 0.08 0.10 -0.04 1.64 1.58 1mwbA4 LEU 26 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.43 1mwbA4 LEU 26 HG -0.71 0.25 0.13 -0.04 1.64 1.26 1mwbA4 LEU 26 HD13 -0.19 -0.03 -0.02 -0.04 0.93 0.65 1mwbA4 LEU 26 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.45 1mwbA4 GLN 27 H -0.16 0.44 -0.26 -0.55 8.47 7.94 1mwbA4 GLN 27 HA -0.06 -0.00 0.36 -0.75 4.36 3.90 1mwbA4 GLN 27 HB2 -0.10 0.14 0.10 -0.04 2.15 2.26 1mwbA4 GLN 27 HB3 -0.05 -0.09 0.03 -0.04 2.02 1.86 1mwbA4 GLN 27 HG2 -0.09 0.21 0.06 -0.04 2.40 2.54 1mwbA4 GLN 27 HG3 -0.06 -0.06 -0.03 -0.04 2.39 2.19 1mwbA4 GLN 27 HE21 -0.04 0.02 -0.05 -0.04 6.97 6.85 1mwbA4 GLN 27 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1mwbA4 ASP 28 H -0.11 0.38 -0.47 -0.55 8.40 7.65 1mwbA4 ASP 28 HA -0.02 -0.02 0.58 -0.75 4.63 4.43 1mwbA4 ASP 28 HB2 -0.07 0.10 0.10 -0.04 2.71 2.80 1mwbA4 ASP 28 HB3 -0.05 0.15 0.20 -0.04 2.70 2.96 1mwbA4 ASP 29 H 0.01 0.27 0.27 -0.55 8.40 8.40 1mwbA4 ASP 29 HA 0.03 0.14 0.40 -0.75 4.63 4.45 1mwbA4 ASP 29 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 1mwbA4 ASP 29 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 1mwbA4 ARG 30 H 0.06 0.08 -0.17 -0.55 8.46 7.88 1mwbA4 ARG 30 HA 0.11 0.10 0.37 -0.75 4.34 4.16 1mwbA4 ARG 30 HB2 0.13 -0.01 0.01 -0.04 1.90 1.99 1mwbA4 ARG 30 HB3 0.21 0.03 0.01 -0.04 1.80 2.00 1mwbA4 ARG 30 HG2 0.05 -0.08 0.08 -0.04 1.67 1.69 1mwbA4 ARG 30 HG3 0.06 0.03 0.03 -0.04 1.67 1.74 1mwbA4 ARG 30 HD2 0.05 0.03 0.02 -0.04 3.22 3.27 1mwbA4 ARG 30 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 1mwbA4 ILE 31 H 0.15 0.23 -0.34 -0.55 8.25 7.73 1mwbA4 ILE 31 HA 0.29 0.16 0.81 -0.75 4.18 4.68 1mwbA4 ILE 31 HB 0.35 -0.03 0.06 -0.04 1.89 2.23 1mwbA4 ILE 31 HG12 0.10 -0.10 0.01 -0.04 1.49 1.46 1mwbA4 ILE 31 HG13 0.17 0.22 -0.18 -0.04 1.21 1.38 1mwbA4 ILE 31 HG23 0.25 -0.01 -0.10 -0.04 0.93 1.03 1mwbA4 ILE 31 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1mwbA4 LYS 32 H 0.14 0.22 -0.19 -0.55 8.42 8.03 1mwbA4 LYS 32 HA 0.21 0.05 0.31 -0.75 4.32 4.14 1mwbA4 LYS 32 HB2 0.04 0.27 0.00 -0.04 1.87 2.14 1mwbA4 LYS 32 HB3 0.06 -0.00 0.09 -0.04 1.79 1.90 1mwbA4 LYS 32 HG2 0.04 -0.07 -0.21 -0.04 1.46 1.17 1mwbA4 LYS 32 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 1mwbA4 LYS 32 HD2 -0.00 0.20 -0.04 -0.04 1.69 1.81 1mwbA4 LYS 32 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 1mwbA4 LYS 32 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 1mwbA4 LYS 32 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1mwbA4 HIS 33 H 0.16 0.27 -0.38 -0.55 8.41 7.92 1mwbA4 HIS 33 HA -0.09 0.05 0.34 -0.75 4.63 4.17 1mwbA4 HIS 33 HB2 -0.21 0.00 0.03 -0.04 3.26 3.04 1mwbA4 HIS 33 HB3 -0.16 0.05 0.07 -0.04 3.20 3.11 1mwbA4 HIS 33 HD2 -0.80 -0.01 -0.14 -0.04 6.97 5.97 1mwbA4 HIS 33 HE1 -0.33 0.04 0.18 -0.04 7.75 7.59 1mwbA4 PHE 34 H -1.20 0.28 -0.39 -0.55 8.34 6.48 1mwbA4 PHE 34 HA -0.62 0.05 0.39 -0.75 4.62 3.68 1mwbA4 PHE 34 HB2 -1.06 0.23 0.10 -0.04 3.15 2.38 1mwbA4 PHE 34 HB3 -0.99 -0.05 -0.03 -0.04 3.06 1.95 1mwbA4 PHE 34 HD2 -0.60 0.01 0.07 -0.04 7.28 6.71 1mwbA4 PHE 34 HE2 -0.40 -0.02 -0.00 -0.04 7.38 6.92 1mwbA4 PHE 34 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 1mwbA4 PHE 35 H -0.16 0.32 -0.33 -0.55 8.34 7.61 1mwbA4 PHE 35 HA -0.04 0.06 0.54 -0.75 4.62 4.43 1mwbA4 PHE 35 HB2 -0.08 0.10 -0.01 -0.04 3.15 3.13 1mwbA4 PHE 35 HB3 -0.05 -0.07 0.07 -0.04 3.06 2.96 1mwbA4 PHE 35 HD2 -0.05 0.05 -0.14 -0.04 7.28 7.11 1mwbA4 PHE 35 HE2 -0.01 -0.05 -0.10 -0.04 7.38 7.19 1mwbA4 PHE 35 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.16 1mwbA4 ALA 36 H -0.05 0.32 -0.63 -0.55 8.40 7.49 1mwbA4 ALA 36 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1mwbA4 ALA 36 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1mwbA4 ASP 37 H -0.00 0.21 -0.42 -0.55 8.40 7.64 1mwbA4 ASP 37 HA 0.03 0.14 0.75 -0.75 4.63 4.79 1mwbA4 ASP 37 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1mwbA4 ASP 37 HB3 0.01 -0.06 0.04 -0.04 2.70 2.66 1mwbA4 VAL 38 H 0.06 0.35 -0.04 -0.55 8.24 8.05 1mwbA4 VAL 38 HA 0.03 0.07 0.71 -0.75 4.13 4.19 1mwbA4 VAL 38 HB 0.15 0.04 -0.04 -0.04 2.12 2.23 1mwbA4 VAL 38 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 1mwbA4 VAL 38 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 1mwbA4 ASP 39 H 0.04 0.14 0.13 -0.55 8.40 8.16 1mwbA4 ASP 39 HA 0.04 0.13 0.48 -0.75 4.63 4.53 1mwbA4 ASP 39 HB2 0.03 -0.09 0.11 -0.04 2.71 2.71 1mwbA4 ASP 39 HB3 0.02 0.13 0.14 -0.04 2.70 2.95 1mwbA4 MET 40 H 0.04 0.20 0.22 -0.55 8.47 8.39 1mwbA4 MET 40 HA 0.09 0.16 0.40 -0.75 4.52 4.41 1mwbA4 MET 40 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 1mwbA4 MET 40 HB3 -0.05 0.04 0.05 -0.04 2.03 2.03 1mwbA4 MET 40 HG2 0.04 -0.01 0.15 -0.04 2.63 2.78 1mwbA4 MET 40 HG3 0.01 0.03 0.07 -0.04 2.56 2.63 1mwbA4 MET 40 HE3 0.10 0.05 0.02 -0.04 2.10 2.23 1mwbA4 ALA 41 H 0.02 0.07 -0.20 -0.55 8.40 7.74 1mwbA4 ALA 41 HA 0.00 0.11 0.40 -0.75 4.34 4.10 1mwbA4 ALA 41 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1mwbA4 LYS 42 H 0.04 0.10 -0.25 -0.55 8.42 7.76 1mwbA4 LYS 42 HA 0.06 0.06 0.40 -0.75 4.32 4.08 1mwbA4 LYS 42 HB2 0.04 -0.04 0.10 -0.04 1.87 1.93 1mwbA4 LYS 42 HB3 0.06 0.14 0.07 -0.04 1.79 2.02 1mwbA4 LYS 42 HG2 0.01 0.06 -0.02 -0.04 1.46 1.47 1mwbA4 LYS 42 HG3 0.06 -0.04 -0.10 -0.04 1.46 1.34 1mwbA4 LYS 42 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 1mwbA4 LYS 42 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1mwbA4 LYS 42 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1mwbA4 LYS 42 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1mwbA4 GLN 43 H 0.11 0.42 -0.26 -0.55 8.47 8.19 1mwbA4 GLN 43 HA 0.22 0.03 0.36 -0.75 4.36 4.22 1mwbA4 GLN 43 HB2 0.22 0.12 0.10 -0.04 2.15 2.54 1mwbA4 GLN 43 HB3 0.27 -0.00 -0.01 -0.04 2.02 2.24 1mwbA4 GLN 43 HG2 0.26 -0.03 -0.05 -0.04 2.40 2.54 1mwbA4 GLN 43 HG3 0.17 0.16 -0.10 -0.04 2.39 2.58 1mwbA4 GLN 43 HE21 0.16 -0.03 -0.30 -0.04 6.97 6.76 1mwbA4 GLN 43 HE22 0.18 0.03 -0.04 -0.04 7.69 7.81 1mwbA4 ARG 44 H 0.07 0.44 -0.27 -0.55 8.46 8.14 1mwbA4 ARG 44 HA 0.04 0.03 0.38 -0.75 4.34 4.04 1mwbA4 ARG 44 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 1mwbA4 ARG 44 HB3 0.00 0.12 0.13 -0.04 1.80 2.02 1mwbA4 ARG 44 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1mwbA4 ARG 44 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 1mwbA4 ARG 44 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1mwbA4 ARG 44 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 1mwbA4 ALA 45 H 0.07 0.40 -0.20 -0.55 8.40 8.12 1mwbA4 ALA 45 HA 0.03 0.04 0.48 -0.75 4.34 4.14 1mwbA4 ALA 45 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1mwbA4 HIS 46 H 0.20 0.72 -0.02 -0.55 8.41 8.76 1mwbA4 HIS 46 HA 0.08 0.02 0.40 -0.75 4.63 4.37 1mwbA4 HIS 46 HB2 0.11 0.07 0.08 -0.04 3.26 3.48 1mwbA4 HIS 46 HB3 0.14 0.03 0.11 -0.04 3.20 3.44 1mwbA4 HIS 46 HD2 0.12 -0.02 0.01 -0.04 6.97 7.02 1mwbA4 HIS 46 HE1 0.10 0.01 -0.08 -0.04 7.75 7.74 1mwbA4 GLN 47 H 0.16 0.70 -0.09 -0.55 8.47 8.70 1mwbA4 GLN 47 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1mwbA4 GLN 47 HB2 0.12 0.10 0.09 -0.04 2.15 2.43 1mwbA4 GLN 47 HB3 0.16 -0.05 -0.01 -0.04 2.02 2.08 1mwbA4 GLN 47 HG2 0.23 -0.04 -0.01 -0.04 2.40 2.54 1mwbA4 GLN 47 HG3 0.18 0.11 0.10 -0.04 2.39 2.73 1mwbA4 GLN 47 HE21 -0.31 -0.01 -0.02 -0.04 6.97 6.58 1mwbA4 GLN 47 HE22 -0.26 0.01 0.05 -0.04 7.69 7.45 1mwbA4 LYS 48 H 0.01 0.40 -0.36 -0.55 8.42 7.92 1mwbA4 LYS 48 HA -0.11 -0.02 0.40 -0.75 4.32 3.83 1mwbA4 LYS 48 HB2 -0.03 0.20 0.19 -0.04 1.87 2.19 1mwbA4 LYS 48 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 1mwbA4 LYS 48 HG2 -0.10 -0.04 -0.09 -0.04 1.46 1.20 1mwbA4 LYS 48 HG3 -0.11 -0.05 0.04 -0.04 1.46 1.30 1mwbA4 LYS 48 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.60 1mwbA4 LYS 48 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1mwbA4 LYS 48 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1mwbA4 LYS 48 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.84 1mwbA4 ALA 49 H -0.02 0.54 -0.23 -0.55 8.40 8.15 1mwbA4 ALA 49 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1mwbA4 ALA 49 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1mwbA4 PHE 50 H -0.01 0.41 -0.27 -0.55 8.34 7.91 1mwbA4 PHE 50 HA -0.13 0.02 0.38 -0.75 4.62 4.13 1mwbA4 PHE 50 HB2 -0.27 0.05 0.10 -0.04 3.15 2.98 1mwbA4 PHE 50 HB3 -0.34 0.13 0.15 -0.04 3.06 2.96 1mwbA4 PHE 50 HD2 -0.32 0.01 -0.17 -0.04 7.28 6.76 1mwbA4 PHE 50 HE2 -0.21 -0.01 -0.08 -0.04 7.38 7.04 1mwbA4 PHE 50 HZ -0.30 -0.03 -0.12 -0.04 7.32 6.82 1mwbA4 LEU 51 H -0.10 0.57 -0.11 -0.55 8.37 8.18 1mwbA4 LEU 51 HA -0.11 0.03 0.40 -0.75 4.35 3.91 1mwbA4 LEU 51 HB2 -0.33 0.05 0.09 -0.04 1.64 1.40 1mwbA4 LEU 51 HB3 -0.33 0.08 0.09 -0.04 1.64 1.44 1mwbA4 LEU 51 HG -0.41 -0.02 0.04 -0.04 1.64 1.21 1mwbA4 LEU 51 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.51 1mwbA4 LEU 51 HD23 -1.38 -0.01 -0.18 -0.04 0.89 -0.72 1mwbA4 THR 52 H -0.16 0.50 -0.20 -0.55 8.28 7.87 1mwbA4 THR 52 HA -0.14 -0.01 0.38 -0.75 4.39 3.87 1mwbA4 THR 52 HB -0.04 0.08 0.12 -0.04 4.32 4.44 1mwbA4 THR 52 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.08 1mwbA4 TYR 53 H -0.01 0.58 -0.23 -0.55 8.29 8.08 1mwbA4 TYR 53 HA -0.10 0.06 0.26 -0.75 4.56 4.03 1mwbA4 TYR 53 HB2 -0.17 0.03 0.09 -0.04 3.06 2.96 1mwbA4 TYR 53 HB3 -0.34 0.09 0.09 -0.04 2.98 2.78 1mwbA4 TYR 53 HD2 -0.21 0.02 -0.13 -0.04 7.15 6.79 1mwbA4 TYR 53 HE2 -0.25 -0.01 0.00 -0.04 6.85 6.55 1mwbA4 ALA 54 H -0.12 0.48 -0.24 -0.55 8.40 7.97 1mwbA4 ALA 54 HA -0.13 -0.01 0.38 -0.75 4.34 3.83 1mwbA4 ALA 54 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 1mwbA4 PHE 55 H 0.28 0.60 -0.12 -0.55 8.34 8.55 1mwbA4 PHE 55 HA -0.04 -0.03 0.44 -0.75 4.62 4.23 1mwbA4 PHE 55 HB2 -0.05 0.12 0.15 -0.04 3.15 3.33 1mwbA4 PHE 55 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 1mwbA4 PHE 55 HD2 0.07 0.01 0.03 -0.04 7.28 7.34 1mwbA4 PHE 55 HE2 0.09 -0.04 -0.02 -0.04 7.38 7.37 1mwbA4 PHE 55 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 1mwbA4 GLY 56 H -0.02 0.35 -0.54 -0.55 8.43 7.68 1mwbA4 GLY 56 HA2 -0.08 0.03 0.50 -0.51 4.01 3.96 1mwbA4 GLY 56 HA3 -0.02 -0.07 0.36 -0.51 4.01 3.77 1mwbA4 GLY 57 H -0.30 0.10 0.05 -0.55 8.43 7.73 1mwbA4 GLY 57 HA2 -0.57 0.03 0.67 -0.51 4.01 3.63 1mwbA4 GLY 57 HA3 -1.02 0.08 0.37 -0.51 4.01 2.94 1mwbA4 THR 58 H -0.18 0.15 0.15 -0.55 8.28 7.86 1mwbA4 THR 58 HA -0.00 0.17 0.88 -0.75 4.39 4.69 1mwbA4 THR 58 HB 0.05 -0.10 0.14 -0.04 4.32 4.37 1mwbA4 THR 58 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 1mwbA4 ASP 59 H 0.06 0.14 0.15 -0.55 8.40 8.20 1mwbA4 ASP 59 HA 0.13 0.10 0.40 -0.75 4.63 4.51 1mwbA4 ASP 59 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1mwbA4 ASP 59 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 1mwbA4 LYS 60 H 0.09 0.07 -0.13 -0.55 8.42 7.89 1mwbA4 LYS 60 HA 0.13 0.19 0.84 -0.75 4.32 4.72 1mwbA4 LYS 60 HB2 0.05 -0.03 0.00 -0.04 1.87 1.84 1mwbA4 LYS 60 HB3 0.06 0.01 -0.06 -0.04 1.79 1.76 1mwbA4 LYS 60 HG2 0.05 0.11 -0.12 -0.04 1.46 1.46 1mwbA4 LYS 60 HG3 0.05 -0.10 -0.32 -0.04 1.46 1.05 1mwbA4 LYS 60 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1mwbA4 LYS 60 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1mwbA4 LYS 60 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1mwbA4 LYS 60 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1mwbA4 TYR 61 H 0.21 0.20 0.08 -0.55 8.29 8.23 1mwbA4 TYR 61 HA 0.08 0.14 0.90 -0.75 4.56 4.93 1mwbA4 TYR 61 HB2 0.15 0.06 -0.09 -0.04 3.06 3.15 1mwbA4 TYR 61 HB3 0.08 -0.03 0.04 -0.04 2.98 3.03 1mwbA4 TYR 61 HD2 0.10 -0.07 -0.22 -0.04 7.15 6.93 1mwbA4 TYR 61 HE2 0.07 -0.04 0.01 -0.04 6.85 6.85 1mwbA4 ASP 62 H -0.56 0.18 0.12 -0.55 8.40 7.59 1mwbA4 ASP 62 HA -0.11 0.06 0.62 -0.75 4.63 4.45 1mwbA4 ASP 62 HB2 -0.28 0.04 0.11 -0.04 2.71 2.54 1mwbA4 ASP 62 HB3 -0.13 -0.02 0.03 -0.04 2.70 2.54 1mwbA4 GLY 63 H -0.02 0.09 0.17 -0.55 8.43 8.13 1mwbA4 GLY 63 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1mwbA4 GLY 63 HA3 0.09 0.25 0.85 -0.51 4.01 4.69 1mwbA4 ARG 64 H 0.09 0.15 0.18 -0.55 8.46 8.34 1mwbA4 ARG 64 HA 0.14 0.14 0.36 -0.75 4.34 4.23 1mwbA4 ARG 64 HB2 0.06 0.07 0.15 -0.04 1.90 2.13 1mwbA4 ARG 64 HB3 0.07 0.04 0.17 -0.04 1.80 2.03 1mwbA4 ARG 64 HG2 0.08 -0.12 0.06 -0.04 1.67 1.65 1mwbA4 ARG 64 HG3 0.06 0.03 -0.26 -0.04 1.67 1.46 1mwbA4 ARG 64 HD2 0.03 0.05 0.01 -0.04 3.22 3.27 1mwbA4 ARG 64 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 1mwbA4 TYR 65 H 0.24 -0.08 -1.13 -0.55 8.29 6.77 1mwbA4 TYR 65 HA 0.03 0.06 0.34 -0.75 4.56 4.24 1mwbA4 TYR 65 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 1mwbA4 TYR 65 HB3 0.08 0.06 0.04 -0.04 2.98 3.12 1mwbA4 TYR 65 HD2 0.02 0.02 -0.22 -0.04 7.15 6.93 1mwbA4 TYR 65 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 1mwbA4 MET 66 H 0.31 0.49 -0.14 -0.55 8.47 8.59 1mwbA4 MET 66 HA 0.20 0.02 0.40 -0.75 4.52 4.38 1mwbA4 MET 66 HB2 0.14 0.03 0.00 -0.04 2.15 2.28 1mwbA4 MET 66 HB3 0.25 0.01 0.01 -0.04 2.03 2.26 1mwbA4 MET 66 HG2 0.37 0.12 0.13 -0.04 2.63 3.21 1mwbA4 MET 66 HG3 -0.03 0.04 0.01 -0.04 2.56 2.54 1mwbA4 MET 66 HE3 0.22 -0.01 0.00 -0.04 2.10 2.27 1mwbA4 ARG 67 H 0.10 0.17 -0.27 -0.55 8.46 7.90 1mwbA4 ARG 67 HA 0.08 0.26 0.47 -0.75 4.34 4.40 1mwbA4 ARG 67 HB2 0.06 -0.08 0.16 -0.04 1.90 2.00 1mwbA4 ARG 67 HB3 0.03 0.07 0.16 -0.04 1.80 2.02 1mwbA4 ARG 67 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.53 1mwbA4 ARG 67 HG3 0.03 0.25 0.15 -0.04 1.67 2.05 1mwbA4 ARG 67 HD2 0.03 -0.06 0.05 -0.04 3.22 3.20 1mwbA4 ARG 67 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 1mwbA4 GLU 68 H -0.08 0.32 -0.16 -0.55 8.60 8.13 1mwbA4 GLU 68 HA -0.08 0.06 0.43 -0.75 4.29 3.95 1mwbA4 GLU 68 HB2 -0.38 0.10 0.17 -0.04 2.09 1.95 1mwbA4 GLU 68 HB3 -0.19 -0.02 0.03 -0.04 1.99 1.77 1mwbA4 GLU 68 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 1mwbA4 GLU 68 HG3 -0.06 0.10 0.02 -0.04 2.34 2.36 1mwbA4 ALA 69 H -0.34 0.46 -0.10 -0.55 8.40 7.87 1mwbA4 ALA 69 HA -0.22 0.06 0.54 -0.75 4.34 3.96 1mwbA4 ALA 69 HB3 -0.40 0.00 0.10 -0.04 1.41 1.07 1mwbA4 HIS 70 H -0.28 0.62 0.09 -0.55 8.41 8.30 1mwbA4 HIS 70 HA -0.05 -0.04 0.45 -0.75 4.63 4.24 1mwbA4 HIS 70 HB2 -0.03 0.18 0.18 -0.04 3.26 3.56 1mwbA4 HIS 70 HB3 -0.02 -0.00 0.06 -0.04 3.20 3.20 1mwbA4 HIS 70 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1mwbA4 HIS 70 HE1 0.06 -0.06 0.01 -0.04 7.75 7.71 1mwbA4 LYS 71 H 0.02 0.55 -0.17 -0.55 8.42 8.26 1mwbA4 LYS 71 HA 0.04 0.17 0.46 -0.75 4.32 4.23 1mwbA4 LYS 71 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 1mwbA4 LYS 71 HB3 0.01 0.14 0.18 -0.04 1.79 2.08 1mwbA4 LYS 71 HG2 -0.03 0.11 0.20 -0.04 1.46 1.70 1mwbA4 LYS 71 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1mwbA4 LYS 71 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1mwbA4 LYS 71 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.47 1mwbA4 LYS 71 HE2 -0.04 0.06 0.10 -0.04 2.99 3.07 1mwbA4 LYS 71 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1mwbA4 GLU 72 H -0.02 0.36 -0.34 -0.55 8.60 8.04 1mwbA4 GLU 72 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1mwbA4 GLU 72 HB2 -0.03 0.24 0.21 -0.04 2.09 2.47 1mwbA4 GLU 72 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 1mwbA4 GLU 72 HG2 -0.02 -0.08 0.09 -0.04 2.34 2.29 1mwbA4 GLU 72 HG3 -0.05 0.26 0.19 -0.04 2.34 2.71 1mwbA4 LEU 73 H 0.04 0.39 -0.34 -0.55 8.37 7.91 1mwbA4 LEU 73 HA 0.27 -0.03 0.45 -0.75 4.35 4.29 1mwbA4 LEU 73 HB2 0.04 0.28 0.16 -0.04 1.64 2.08 1mwbA4 LEU 73 HB3 0.05 -0.09 0.06 -0.04 1.64 1.61 1mwbA4 LEU 73 HG -0.02 0.25 0.15 -0.04 1.64 1.98 1mwbA4 LEU 73 HD13 -0.16 -0.02 0.00 -0.04 0.93 0.70 1mwbA4 LEU 73 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 1mwbA4 VAL 74 H 0.08 0.48 -0.22 -0.55 8.24 8.03 1mwbA4 VAL 74 HA 0.13 -0.21 0.56 -0.75 4.13 3.86 1mwbA4 VAL 74 HB 0.05 0.21 0.25 -0.04 2.12 2.59 1mwbA4 VAL 74 HG13 0.06 0.03 -0.02 -0.04 0.97 1.01 1mwbA4 VAL 74 HG23 0.07 0.11 0.12 -0.04 0.95 1.20 1mwbA4 GLU 75 H 0.05 0.42 -0.10 -0.55 8.60 8.43 1mwbA4 GLU 75 HA 0.03 0.08 0.56 -0.75 4.29 4.21 1mwbA4 GLU 75 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1mwbA4 GLU 75 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1mwbA4 GLU 75 HG2 0.02 -0.02 0.02 -0.04 2.34 2.33 1mwbA4 GLU 75 HG3 0.03 0.15 0.06 -0.04 2.34 2.54 1mwbA4 ASN 76 H 0.05 0.65 0.05 -0.55 8.53 8.74 1mwbA4 ASN 76 HA -0.06 0.09 0.65 -0.75 4.76 4.68 1mwbA4 ASN 76 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 1mwbA4 ASN 76 HB3 -0.18 -0.05 0.01 -0.04 2.79 2.53 1mwbA4 ASN 76 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1mwbA4 ASN 76 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1mwbA4 HIS 77 H 0.19 0.44 0.16 -0.55 8.41 8.65 1mwbA4 HIS 77 HA 0.00 0.13 0.73 -0.75 4.63 4.74 1mwbA4 HIS 77 HB2 0.33 0.10 0.15 -0.04 3.26 3.80 1mwbA4 HIS 77 HB3 0.12 -0.06 0.05 -0.04 3.20 3.27 1mwbA4 HIS 77 HD2 0.14 -0.03 0.03 -0.04 6.97 7.06 1mwbA4 HIS 77 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 1mwbA4 GLY 78 H 0.13 0.19 -0.27 -0.55 8.43 7.93 1mwbA4 GLY 78 HA2 0.10 0.27 0.34 -0.51 4.01 4.22 1mwbA4 GLY 78 HA3 0.10 0.01 0.49 -0.51 4.01 4.11 1mwbA4 LEU 79 H 0.20 0.19 0.03 -0.55 8.37 8.24 1mwbA4 LEU 79 HA 0.30 -0.00 0.45 -0.75 4.35 4.35 1mwbA4 LEU 79 HB2 0.17 0.02 -0.13 -0.04 1.64 1.66 1mwbA4 LEU 79 HB3 0.12 0.04 -0.06 -0.04 1.64 1.71 1mwbA4 LEU 79 HG 0.23 0.01 -0.14 -0.04 1.64 1.69 1mwbA4 LEU 79 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1mwbA4 LEU 79 HD23 0.00 0.01 -0.13 -0.04 0.89 0.72 1mwbA4 ASN 80 H 0.87 0.07 0.24 -0.55 8.53 9.16 1mwbA4 ASN 80 HA 0.13 0.30 0.82 -0.75 4.76 5.25 1mwbA4 ASN 80 HB2 0.05 -0.09 0.18 -0.04 2.88 2.98 1mwbA4 ASN 80 HB3 0.11 0.25 -0.09 -0.04 2.79 3.02 1mwbA4 ASN 80 HD21 -0.02 0.10 0.04 -0.04 7.03 7.10 1mwbA4 ASN 80 HD22 -0.14 0.02 0.03 -0.04 7.74 7.61 1mwbA4 GLY 81 H 0.06 0.26 0.16 -0.55 8.43 8.36 1mwbA4 GLY 81 HA2 0.11 0.09 0.40 -0.51 4.01 4.10 1mwbA4 GLY 81 HA3 0.06 0.12 0.34 -0.51 4.01 4.01 1mwbA4 GLU 82 H -0.00 0.11 -0.27 -0.55 8.60 7.89 1mwbA4 GLU 82 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1mwbA4 GLU 82 HB2 -0.25 0.01 0.04 -0.04 2.09 1.85 1mwbA4 GLU 82 HB3 -0.11 0.06 0.01 -0.04 1.99 1.90 1mwbA4 GLU 82 HG2 -0.02 0.03 0.02 -0.04 2.34 2.34 1mwbA4 GLU 82 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.25 1mwbA4 HIS 83 H -0.06 0.19 -0.27 -0.55 8.41 7.73 1mwbA4 HIS 83 HA 0.13 0.07 0.40 -0.75 4.63 4.47 1mwbA4 HIS 83 HB2 0.16 0.14 0.15 -0.04 3.26 3.68 1mwbA4 HIS 83 HB3 0.18 0.03 -0.02 -0.04 3.20 3.36 1mwbA4 HIS 83 HD2 0.20 -0.03 -0.08 -0.04 6.97 7.02 1mwbA4 HIS 83 HE1 0.12 0.36 0.09 -0.04 7.75 8.27 1mwbA4 PHE 84 H 0.33 0.34 -0.12 -0.55 8.34 8.33 1mwbA4 PHE 84 HA 0.11 0.05 0.36 -0.75 4.62 4.39 1mwbA4 PHE 84 HB2 0.08 0.02 0.06 -0.04 3.15 3.27 1mwbA4 PHE 84 HB3 0.08 0.09 0.12 -0.04 3.06 3.31 1mwbA4 PHE 84 HD2 0.08 0.01 -0.16 -0.04 7.28 7.17 1mwbA4 PHE 84 HE2 0.09 0.04 -0.11 -0.04 7.38 7.36 1mwbA4 PHE 84 HZ 0.04 0.05 -0.10 -0.04 7.32 7.27 1mwbA4 ASP 85 H 0.24 0.61 -0.18 -0.55 8.40 8.53 1mwbA4 ASP 85 HA 0.17 0.02 0.38 -0.75 4.63 4.44 1mwbA4 ASP 85 HB2 0.09 0.12 0.13 -0.04 2.71 3.01 1mwbA4 ASP 85 HB3 0.09 -0.04 0.01 -0.04 2.70 2.72 1mwbA4 ALA 86 H 0.08 0.42 -0.34 -0.55 8.40 8.00 1mwbA4 ALA 86 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1mwbA4 ALA 86 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1mwbA4 VAL 87 H -0.04 0.49 -0.14 -0.55 8.24 8.00 1mwbA4 VAL 87 HA -0.16 0.04 0.42 -0.75 4.13 3.67 1mwbA4 VAL 87 HB -0.33 0.10 0.14 -0.04 2.12 1.99 1mwbA4 VAL 87 HG13 -0.62 -0.01 -0.10 -0.04 0.97 0.20 1mwbA4 VAL 87 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1mwbA4 ALA 88 H -0.16 0.65 -0.09 -0.55 8.40 8.25 1mwbA4 ALA 88 HA 0.25 0.02 0.40 -0.75 4.34 4.26 1mwbA4 ALA 88 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1mwbA4 GLU 89 H 0.03 0.78 -0.16 -0.55 8.60 8.70 1mwbA4 GLU 89 HA 0.06 -0.04 0.36 -0.75 4.29 3.92 1mwbA4 GLU 89 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 1mwbA4 GLU 89 HB3 0.01 0.13 0.12 -0.04 1.99 2.21 1mwbA4 GLU 89 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1mwbA4 GLU 89 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.18 1mwbA4 ASP 90 H 0.00 0.42 -0.46 -0.55 8.40 7.82 1mwbA4 ASP 90 HA -0.02 -0.01 0.39 -0.75 4.63 4.25 1mwbA4 ASP 90 HB2 -0.19 0.26 0.13 -0.04 2.71 2.88 1mwbA4 ASP 90 HB3 -0.31 -0.08 0.00 -0.04 2.70 2.27 1mwbA4 LEU 91 H 0.26 0.41 -0.23 -0.55 8.37 8.26 1mwbA4 LEU 91 HA 0.40 -0.01 0.41 -0.75 4.35 4.39 1mwbA4 LEU 91 HB2 0.43 0.01 0.12 -0.04 1.64 2.16 1mwbA4 LEU 91 HB3 0.25 0.17 0.14 -0.04 1.64 2.16 1mwbA4 LEU 91 HG 0.21 -0.05 -0.15 -0.04 1.64 1.60 1mwbA4 LEU 91 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 1mwbA4 LEU 91 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 1mwbA4 LEU 92 H 0.13 0.46 -0.19 -0.55 8.37 8.22 1mwbA4 LEU 92 HA 0.07 0.00 0.41 -0.75 4.35 4.08 1mwbA4 LEU 92 HB2 0.06 0.19 0.16 -0.04 1.64 2.01 1mwbA4 LEU 92 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.57 1mwbA4 LEU 92 HG 0.06 -0.01 -0.01 -0.04 1.64 1.63 1mwbA4 LEU 92 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1mwbA4 LEU 92 HD23 0.09 0.07 -0.06 -0.04 0.89 0.95 1mwbA4 ALA 93 H 0.07 0.47 -0.25 -0.55 8.40 8.15 1mwbA4 ALA 93 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 1mwbA4 ALA 93 HB3 0.03 0.05 0.10 -0.04 1.41 1.54 1mwbA4 THR 94 H 0.11 0.45 -0.25 -0.55 8.28 8.05 1mwbA4 THR 94 HA 0.08 0.02 0.41 -0.75 4.39 4.14 1mwbA4 THR 94 HB 0.17 0.15 0.14 -0.04 4.32 4.74 1mwbA4 THR 94 HG23 0.12 -0.01 -0.01 -0.04 1.22 1.28 1mwbA4 LEU 95 H 0.10 0.42 -0.20 -0.55 8.37 8.14 1mwbA4 LEU 95 HA 0.08 -0.01 0.42 -0.75 4.35 4.09 1mwbA4 LEU 95 HB2 0.04 0.15 0.12 -0.04 1.64 1.91 1mwbA4 LEU 95 HB3 0.02 -0.07 0.03 -0.04 1.64 1.57 1mwbA4 LEU 95 HG 0.10 0.30 0.13 -0.04 1.64 2.13 1mwbA4 LEU 95 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1mwbA4 LEU 95 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 1mwbA4 LYS 96 H 0.04 0.45 -0.23 -0.55 8.42 8.13 1mwbA4 LYS 96 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1mwbA4 LYS 96 HB2 0.03 0.18 0.15 -0.04 1.87 2.19 1mwbA4 LYS 96 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1mwbA4 LYS 96 HG2 0.02 -0.06 0.02 -0.04 1.46 1.39 1mwbA4 LYS 96 HG3 0.03 0.26 0.08 -0.04 1.46 1.79 1mwbA4 LYS 96 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1mwbA4 LYS 96 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1mwbA4 LYS 96 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 1mwbA4 LYS 96 HE3 0.03 0.02 -0.11 -0.04 2.99 2.88 1mwbA4 GLU 97 H 0.04 0.40 -0.24 -0.55 8.60 8.25 1mwbA4 GLU 97 HA 0.02 0.03 0.40 -0.75 4.29 3.99 1mwbA4 GLU 97 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1mwbA4 GLU 97 HB3 0.04 0.11 0.12 -0.04 1.99 2.22 1mwbA4 GLU 97 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 1mwbA4 GLU 97 HG3 0.03 0.01 -0.11 -0.04 2.34 2.22 1mwbA4 MET 98 H 0.05 0.35 -0.22 -0.55 8.47 8.10 1mwbA4 MET 98 HA 0.04 0.01 0.40 -0.75 4.52 4.21 1mwbA4 MET 98 HB2 0.05 0.09 0.17 -0.04 2.15 2.43 1mwbA4 MET 98 HB3 0.05 -0.07 0.02 -0.04 2.03 1.99 1mwbA4 MET 98 HG2 0.06 -0.05 0.02 -0.04 2.63 2.62 1mwbA4 MET 98 HG3 0.07 0.22 0.07 -0.04 2.56 2.88 1mwbA4 MET 98 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.09 1mwbA4 GLY 99 H 0.03 0.33 -0.37 -0.55 8.43 7.88 1mwbA4 GLY 99 HA2 0.01 0.07 0.24 -0.51 4.01 3.83 1mwbA4 GLY 99 HA3 0.01 0.09 0.63 -0.51 4.01 4.24 1mwbA4 VAL 100 H 0.02 0.22 -0.02 -0.55 8.24 7.91 1mwbA4 VAL 100 HA 0.00 0.06 0.34 -0.75 4.13 3.78 1mwbA4 VAL 100 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 1mwbA4 VAL 100 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1mwbA4 VAL 100 HG23 0.03 -0.01 0.01 -0.04 0.95 0.93 1mwbA4 PRO 101 HA -0.01 0.10 0.39 -0.51 4.44 4.42 1mwbA4 PRO 101 HB2 -0.01 -0.19 0.05 -0.04 2.28 2.09 1mwbA4 PRO 101 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 1mwbA4 PRO 101 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.05 1mwbA4 PRO 101 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1mwbA4 PRO 101 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1mwbA4 PRO 101 HD3 -0.01 0.25 0.22 -0.04 3.65 4.08 1mwbA4 GLU 102 H -0.00 0.20 0.20 -0.55 8.60 8.44 1mwbA4 GLU 102 HA -0.01 0.15 0.41 -0.75 4.29 4.09 1mwbA4 GLU 102 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 1mwbA4 GLU 102 HB3 -0.00 0.09 0.13 -0.04 1.99 2.17 1mwbA4 GLU 102 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1mwbA4 GLU 102 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1mwbA4 ASP 103 H -0.01 0.07 -0.26 -0.55 8.40 7.65 1mwbA4 ASP 103 HA -0.01 0.09 0.37 -0.75 4.63 4.33 1mwbA4 ASP 103 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1mwbA4 ASP 103 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 1mwbA4 LEU 104 H -0.03 0.21 -0.31 -0.55 8.37 7.70 1mwbA4 LEU 104 HA -0.05 0.07 0.46 -0.75 4.35 4.08 1mwbA4 LEU 104 HB2 -0.05 0.15 0.00 -0.04 1.64 1.71 1mwbA4 LEU 104 HB3 -0.08 0.02 0.01 -0.04 1.64 1.55 1mwbA4 LEU 104 HG -0.03 -0.08 0.03 -0.04 1.64 1.52 1mwbA4 LEU 104 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1mwbA4 LEU 104 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1mwbA4 ILE 105 H -0.03 0.34 -0.24 -0.55 8.25 7.76 1mwbA4 ILE 105 HA -0.05 0.03 0.34 -0.75 4.18 3.74 1mwbA4 ILE 105 HB -0.01 0.12 0.12 -0.04 1.89 2.08 1mwbA4 ILE 105 HG12 -0.02 -0.05 -0.06 -0.04 1.49 1.32 1mwbA4 ILE 105 HG13 -0.02 0.22 -0.05 -0.04 1.21 1.32 1mwbA4 ILE 105 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1mwbA4 ILE 105 HD13 0.00 0.04 -0.09 -0.04 0.88 0.79 1mwbA4 ALA 106 H -0.02 0.42 -0.32 -0.55 8.40 7.93 1mwbA4 ALA 106 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1mwbA4 ALA 106 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 1mwbA4 GLU 107 H -0.03 0.33 -0.13 -0.55 8.60 8.22 1mwbA4 GLU 107 HA -0.02 0.02 0.46 -0.75 4.29 4.00 1mwbA4 GLU 107 HB2 -0.05 0.06 0.18 -0.04 2.09 2.25 1mwbA4 GLU 107 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.95 1mwbA4 GLU 107 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 1mwbA4 GLU 107 HG3 -0.02 0.17 0.13 -0.04 2.34 2.57 1mwbA4 VAL 108 H -0.07 0.78 -0.08 -0.55 8.24 8.32 1mwbA4 VAL 108 HA -0.12 0.11 0.43 -0.75 4.13 3.80 1mwbA4 VAL 108 HB -0.12 0.05 0.11 -0.04 2.12 2.12 1mwbA4 VAL 108 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 1mwbA4 VAL 108 HG23 -0.25 -0.01 -0.01 -0.04 0.95 0.64 1mwbA4 ALA 109 H -0.03 0.45 -0.27 -0.55 8.40 8.00 1mwbA4 ALA 109 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1mwbA4 ALA 109 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1mwbA4 ALA 110 H -0.00 0.38 -0.32 -0.55 8.40 7.92 1mwbA4 ALA 110 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 1mwbA4 ALA 110 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 1mwbA4 VAL 111 H -0.02 0.37 -0.44 -0.55 8.24 7.61 1mwbA4 VAL 111 HA -0.02 -0.02 0.38 -0.75 4.13 3.71 1mwbA4 VAL 111 HB -0.09 0.32 0.26 -0.04 2.12 2.57 1mwbA4 VAL 111 HG13 -0.20 0.01 -0.12 -0.04 0.97 0.62 1mwbA4 VAL 111 HG23 -0.07 0.03 0.09 -0.04 0.95 0.96 1mwbA4 ALA 112 H 0.02 0.21 -0.17 -0.55 8.40 7.91 1mwbA4 ALA 112 HA -0.05 0.15 0.84 -0.75 4.34 4.54 1mwbA4 ALA 112 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 1mwbA4 GLY 113 H 0.10 0.53 0.13 -0.55 8.43 8.65 1mwbA4 GLY 113 HA2 0.18 -0.05 0.33 -0.51 4.01 3.96 1mwbA4 GLY 113 HA3 0.10 0.05 0.28 -0.51 4.01 3.94 1mwbA4 ALA 114 H 0.17 0.20 -0.62 -0.55 8.40 7.60 1mwbA4 ALA 114 HA 0.01 0.05 0.34 -0.75 4.34 3.98 1mwbA4 ALA 114 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1mwbA4 PRO 115 HA -0.05 0.10 0.40 -0.51 4.44 4.39 1mwbA4 PRO 115 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.18 1mwbA4 PRO 115 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1mwbA4 PRO 115 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 1mwbA4 PRO 115 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1mwbA4 PRO 115 HD2 -0.03 0.05 0.23 -0.04 3.68 3.88 1mwbA4 PRO 115 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 1mwbA4 ALA 116 H -0.14 0.11 -0.45 -0.55 8.40 7.38 1mwbA4 ALA 116 HA -0.09 0.04 0.38 -0.75 4.34 3.92 1mwbA4 ALA 116 HB3 -0.22 0.03 0.05 -0.04 1.41 1.22 1mwbA4 HIS 117 H -0.34 0.33 -0.20 -0.55 8.41 7.65 1mwbA4 HIS 117 HA 0.01 0.04 0.40 -0.75 4.63 4.33 1mwbA4 HIS 117 HB2 -0.00 0.28 0.10 -0.04 3.26 3.60 1mwbA4 HIS 117 HB3 0.06 -0.06 0.03 -0.04 3.20 3.19 1mwbA4 HIS 117 HD2 0.06 0.06 -0.03 -0.04 6.97 7.01 1mwbA4 HIS 117 HE1 0.03 0.07 -0.09 -0.04 7.75 7.72 1mwbA4 LYS 118 H -0.09 0.30 -0.33 -0.55 8.42 7.75 1mwbA4 LYS 118 HA -0.41 0.01 0.37 -0.75 4.32 3.54 1mwbA4 LYS 118 HB2 -0.13 0.24 0.14 -0.04 1.87 2.07 1mwbA4 LYS 118 HB3 -0.21 -0.12 0.03 -0.04 1.79 1.45 1mwbA4 LYS 118 HG2 -0.82 -0.05 -0.00 -0.04 1.46 0.55 1mwbA4 LYS 118 HG3 -0.22 0.20 -0.00 -0.04 1.46 1.40 1mwbA4 LYS 118 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 1mwbA4 LYS 118 HD3 -0.12 -0.12 0.02 -0.04 1.68 1.42 1mwbA4 LYS 118 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1mwbA4 LYS 118 HE3 0.11 -0.07 -0.05 -0.04 2.99 2.93 1mwbA4 ARG 119 H -0.08 0.45 -0.36 -0.55 8.46 7.92 1mwbA4 ARG 119 HA -0.04 -0.11 0.37 -0.75 4.34 3.80 1mwbA4 ARG 119 HB2 -0.03 0.26 0.16 -0.04 1.90 2.25 1mwbA4 ARG 119 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1mwbA4 ARG 119 HG2 -0.03 -0.10 0.03 -0.04 1.67 1.53 1mwbA4 ARG 119 HG3 -0.05 0.25 0.13 -0.04 1.67 1.95 1mwbA4 ARG 119 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1mwbA4 ARG 119 HD3 -0.03 0.04 0.06 -0.04 3.22 3.24 1mwbA4 ASP 120 H -0.03 0.35 -0.25 -0.55 8.40 7.92 1mwbA4 ASP 120 HA 0.00 0.02 0.39 -0.75 4.63 4.30 1mwbA4 ASP 120 HB2 -0.04 0.18 0.11 -0.04 2.71 2.92 1mwbA4 ASP 120 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.56 1mwbA4 VAL 121 H -0.11 0.23 -0.28 -0.55 8.24 7.53 1mwbA4 VAL 121 HA -0.08 0.05 0.44 -0.75 4.13 3.79 1mwbA4 VAL 121 HB -0.22 -0.03 0.17 -0.04 2.12 2.00 1mwbA4 VAL 121 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 1mwbA4 VAL 121 HG23 -0.19 0.01 -0.05 -0.04 0.95 0.68 1mwbA4 LEU 122 H -0.09 0.56 0.13 -0.55 8.37 8.43 1mwbA4 LEU 122 HA 0.03 0.07 0.32 -0.75 4.35 4.02 1mwbA4 LEU 122 HB2 -0.03 -0.04 -0.00 -0.04 1.64 1.52 1mwbA4 LEU 122 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1mwbA4 LEU 122 HG -0.11 0.06 0.06 -0.04 1.64 1.61 1mwbA4 LEU 122 HD13 -0.04 -0.05 -0.03 -0.04 0.93 0.78 1mwbA4 LEU 122 HD23 0.08 0.01 -0.36 -0.04 0.89 0.58 1mwbA4 ASN 123 H -0.02 0.27 -0.17 -0.55 8.53 8.06 1mwbA4 ASN 123 HA -0.00 0.06 0.33 -0.75 4.76 4.39 1mwbA4 ASN 123 HB2 0.02 0.18 -0.13 -0.04 2.88 2.91 1mwbA4 ASN 123 HB3 0.01 -0.10 0.18 -0.04 2.79 2.84 1mwbA4 ASN 123 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.86 1mwbA4 ASN 123 HD22 0.03 0.07 0.16 -0.04 7.74 7.96 1mwbA4 GLN 124 H -0.00 -0.04 -0.28 -0.55 8.47 7.61 1mwbA4 GLN 124 HA 0.01 0.17 0.13 -0.75 4.36 3.91 1mwbA4 GLN 124 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 1mwbA4 GLN 124 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1mwbA4 GLN 124 HG2 0.02 0.07 -0.04 -0.04 2.40 2.40 1mwbA4 GLN 124 HG3 0.00 -0.06 -0.11 -0.04 2.39 2.18 1mwbA4 GLN 124 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 1mwbA4 GLN 124 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66