============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 60.053 -5.869 0.024 -99.200 -91.000 TYR 6 0.840 56.965 -2.541 3.595 -99.200 -91.000 TYR 24 0.840 66.790 6.441 -0.826 -99.200 -91.000 TYR 31 0.840 74.998 6.504 3.225 -99.200 -91.000 HIS 32 0.900 74.479 15.114 1.683 -99.200 -91.000 PHE 46 1.000 74.297 3.903 -1.869 -99.200 -91.000 TYR 53 0.840 59.515 4.951 -2.725 -99.200 -91.000 TYR 65 0.840 52.961 -4.557 6.335 -99.200 -91.000 TYR 68 0.840 56.350 -9.517 8.657 -99.200 -91.000 HIS 70 0.900 58.323 -15.374 -2.185 -99.200 -91.000 PHE 73 1.000 51.122 -17.789 2.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA2 ALA 1 HA -0.02 0.07 0.20 -0.75 4.34 3.84 1bqzA2 ALA 1 HB3 -0.01 -0.04 -0.04 -0.04 1.41 1.27 1bqzA2 LYS 2 H -0.02 0.12 0.05 -0.55 8.42 8.02 1bqzA2 LYS 2 HA -0.02 -0.07 0.36 -0.75 4.32 3.84 1bqzA2 LYS 2 HB2 -0.02 0.01 -0.61 -0.04 1.87 1.21 1bqzA2 LYS 2 HB3 -0.02 0.01 0.35 -0.04 1.79 2.09 1bqzA2 LYS 2 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1bqzA2 LYS 2 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1bqzA2 LYS 2 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1bqzA2 LYS 2 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 1bqzA2 LYS 2 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 1bqzA2 LYS 2 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 1bqzA2 GLN 3 H -0.05 0.01 -0.03 -0.55 8.47 7.85 1bqzA2 GLN 3 HA -0.08 -0.05 0.31 -0.75 4.36 3.79 1bqzA2 GLN 3 HB2 -0.05 -0.06 -0.56 -0.04 2.15 1.44 1bqzA2 GLN 3 HB3 -0.09 0.11 0.11 -0.04 2.02 2.11 1bqzA2 GLN 3 HG2 -0.05 -0.00 -0.08 -0.04 2.40 2.23 1bqzA2 GLN 3 HG3 -0.07 -0.09 -0.00 -0.04 2.39 2.18 1bqzA2 GLN 3 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1bqzA2 GLN 3 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 1bqzA2 ASP 4 H -0.15 0.14 -0.03 -0.55 8.40 7.82 1bqzA2 ASP 4 HA -0.67 0.29 0.82 -0.75 4.63 4.33 1bqzA2 ASP 4 HB2 -0.15 -0.20 0.04 -0.04 2.71 2.36 1bqzA2 ASP 4 HB3 -0.20 0.20 -0.07 -0.04 2.70 2.59 1bqzA2 TYR 5 H -1.42 0.37 0.01 -0.55 8.29 6.70 1bqzA2 TYR 5 HA -0.14 0.10 0.35 -0.75 4.56 4.12 1bqzA2 TYR 5 HB2 -0.36 -0.00 -0.02 -0.04 3.06 2.64 1bqzA2 TYR 5 HB3 -0.20 0.11 0.05 -0.04 2.98 2.91 1bqzA2 TYR 5 HD2 -0.24 -0.04 -0.00 -0.04 7.15 6.82 1bqzA2 TYR 5 HE2 0.06 0.06 -0.01 -0.04 6.85 6.91 1bqzA2 TYR 6 H 0.14 0.16 -0.25 -0.55 8.29 7.78 1bqzA2 TYR 6 HA -0.02 -0.01 0.19 -0.75 4.56 3.97 1bqzA2 TYR 6 HB2 -0.11 -0.03 -0.09 -0.04 3.06 2.80 1bqzA2 TYR 6 HB3 -0.12 0.03 -0.73 -0.04 2.98 2.11 1bqzA2 TYR 6 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 1bqzA2 TYR 6 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 1bqzA2 GLU 7 H -0.03 0.20 -0.64 -0.55 8.60 7.59 1bqzA2 GLU 7 HA 0.00 0.20 0.65 -0.75 4.29 4.38 1bqzA2 GLU 7 HB2 -0.07 -0.07 0.15 -0.04 2.09 2.06 1bqzA2 GLU 7 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 1bqzA2 GLU 7 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.24 1bqzA2 GLU 7 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1bqzA2 ILE 8 H -0.06 0.42 0.14 -0.55 8.25 8.20 1bqzA2 ILE 8 HA -0.04 -0.00 0.31 -0.75 4.18 3.70 1bqzA2 ILE 8 HB -0.07 0.08 0.27 -0.04 1.89 2.13 1bqzA2 ILE 8 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.30 1bqzA2 ILE 8 HG13 -0.10 -0.08 -0.72 -0.04 1.21 0.27 1bqzA2 ILE 8 HG23 -0.11 0.02 -0.27 -0.04 0.93 0.53 1bqzA2 ILE 8 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1bqzA2 LEU 9 H -0.05 0.44 -0.27 -0.55 8.37 7.94 1bqzA2 LEU 9 HA -0.01 0.09 0.40 -0.75 4.35 4.07 1bqzA2 LEU 9 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.51 1bqzA2 LEU 9 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.61 1bqzA2 LEU 9 HG -0.16 -0.06 -0.06 -0.04 1.64 1.32 1bqzA2 LEU 9 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.58 1bqzA2 LEU 9 HD23 -0.22 -0.00 -0.23 -0.04 0.89 0.40 1bqzA2 GLY 10 H -0.00 0.09 -0.61 -0.55 8.43 7.36 1bqzA2 GLY 10 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1bqzA2 GLY 10 HA3 0.00 0.15 0.78 -0.51 4.01 4.43 1bqzA2 VAL 11 H 0.03 0.26 0.18 -0.55 8.24 8.16 1bqzA2 VAL 11 HA 0.02 0.15 0.83 -0.75 4.13 4.37 1bqzA2 VAL 11 HB 0.10 0.01 -0.04 -0.04 2.12 2.15 1bqzA2 VAL 11 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.80 1bqzA2 VAL 11 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.88 1bqzA2 SER 12 H -0.01 0.08 0.13 -0.55 8.46 8.11 1bqzA2 SER 12 HA -0.04 0.20 0.56 -0.75 4.49 4.46 1bqzA2 SER 12 HB2 -0.04 0.04 0.09 -0.04 3.95 4.01 1bqzA2 SER 12 HB3 -0.09 -0.16 -0.04 -0.04 3.93 3.61 1bqzA2 LYS 13 H -0.19 0.25 0.10 -0.55 8.42 8.03 1bqzA2 LYS 13 HA -1.12 -0.02 0.30 -0.75 4.32 2.73 1bqzA2 LYS 13 HB2 -0.30 0.11 -0.03 -0.04 1.87 1.61 1bqzA2 LYS 13 HB3 -0.45 -0.02 0.10 -0.04 1.79 1.38 1bqzA2 LYS 13 HG2 -1.21 0.13 0.02 -0.04 1.46 0.36 1bqzA2 LYS 13 HG3 -0.28 -0.03 0.11 -0.04 1.46 1.22 1bqzA2 LYS 13 HD2 -0.15 -0.12 -0.04 -0.04 1.69 1.34 1bqzA2 LYS 13 HD3 0.13 0.12 -0.05 -0.04 1.68 1.84 1bqzA2 LYS 13 HE2 0.01 0.08 0.05 -0.04 2.99 3.08 1bqzA2 LYS 13 HE3 -0.04 -0.20 0.08 -0.04 2.99 2.79 1bqzA2 THR 14 H -0.31 -0.10 -0.87 -0.55 8.28 6.45 1bqzA2 THR 14 HA -0.81 0.19 0.66 -0.75 4.39 3.68 1bqzA2 THR 14 HB 0.11 0.05 0.09 -0.04 4.32 4.53 1bqzA2 THR 14 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.17 1bqzA2 ALA 15 H -0.33 0.97 -0.27 -0.55 8.40 8.22 1bqzA2 ALA 15 HA -0.04 0.00 0.31 -0.75 4.34 3.85 1bqzA2 ALA 15 HB3 0.06 -0.12 0.09 -0.04 1.41 1.41 1bqzA2 GLU 16 H 0.04 0.09 0.08 -0.55 8.60 8.26 1bqzA2 GLU 16 HA 0.03 0.22 0.58 -0.75 4.29 4.38 1bqzA2 GLU 16 HB2 0.01 -0.00 -0.17 -0.04 2.09 1.89 1bqzA2 GLU 16 HB3 0.02 -0.19 0.05 -0.04 1.99 1.83 1bqzA2 GLU 16 HG2 -0.00 0.55 0.17 -0.04 2.34 3.02 1bqzA2 GLU 16 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1bqzA2 GLU 17 H 0.05 0.38 0.12 -0.55 8.60 8.60 1bqzA2 GLU 17 HA 0.09 0.01 0.32 -0.75 4.29 3.95 1bqzA2 GLU 17 HB2 -0.04 0.06 0.04 -0.04 2.09 2.11 1bqzA2 GLU 17 HB3 0.03 0.11 0.04 -0.04 1.99 2.12 1bqzA2 GLU 17 HG2 0.02 -0.26 0.06 -0.04 2.34 2.11 1bqzA2 GLU 17 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1bqzA2 ARG 18 H 0.02 0.03 -0.73 -0.55 8.46 7.22 1bqzA2 ARG 18 HA -0.00 0.15 0.57 -0.75 4.34 4.31 1bqzA2 ARG 18 HB2 0.00 0.07 0.03 -0.04 1.90 1.96 1bqzA2 ARG 18 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1bqzA2 ARG 18 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1bqzA2 ARG 18 HG3 0.01 -0.11 0.06 -0.04 1.67 1.59 1bqzA2 ARG 18 HD2 0.00 0.04 -0.02 -0.04 3.22 3.19 1bqzA2 ARG 18 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 1bqzA2 GLU 19 H 0.03 0.46 0.14 -0.55 8.60 8.69 1bqzA2 GLU 19 HA 0.02 0.21 0.75 -0.75 4.29 4.52 1bqzA2 GLU 19 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1bqzA2 GLU 19 HB3 0.01 0.08 0.06 -0.04 1.99 2.11 1bqzA2 GLU 19 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1bqzA2 GLU 19 HG3 0.03 -0.09 0.30 -0.04 2.34 2.53 1bqzA2 ILE 20 H 0.06 0.68 -0.07 -0.55 8.25 8.38 1bqzA2 ILE 20 HA 0.08 0.11 0.40 -0.75 4.18 4.02 1bqzA2 ILE 20 HB 0.14 -0.04 0.02 -0.04 1.89 1.97 1bqzA2 ILE 20 HG12 0.08 -0.14 -0.24 -0.04 1.49 1.15 1bqzA2 ILE 20 HG13 0.12 -0.02 -0.46 -0.04 1.21 0.80 1bqzA2 ILE 20 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 1bqzA2 ILE 20 HD13 0.16 0.04 -0.12 -0.04 0.88 0.92 1bqzA2 ARG 21 H 0.12 0.48 -0.09 -0.55 8.46 8.43 1bqzA2 ARG 21 HA 0.34 0.02 0.31 -0.75 4.34 4.25 1bqzA2 ARG 21 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 1bqzA2 ARG 21 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 1bqzA2 ARG 21 HG2 -0.01 -0.04 0.19 -0.04 1.67 1.77 1bqzA2 ARG 21 HG3 0.05 -0.32 -0.19 -0.04 1.67 1.16 1bqzA2 ARG 21 HD2 0.02 0.05 -0.14 -0.04 3.22 3.11 1bqzA2 ARG 21 HD3 0.02 -0.08 -0.46 -0.04 3.22 2.67 1bqzA2 LYS 22 H 0.07 -0.06 -1.28 -0.55 8.42 6.59 1bqzA2 LYS 22 HA 0.02 0.04 0.45 -0.75 4.32 4.07 1bqzA2 LYS 22 HB2 0.02 0.32 0.23 -0.04 1.87 2.40 1bqzA2 LYS 22 HB3 0.02 0.17 0.14 -0.04 1.79 2.08 1bqzA2 LYS 22 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1bqzA2 LYS 22 HG3 0.00 -0.01 0.04 -0.04 1.46 1.44 1bqzA2 LYS 22 HD2 -0.00 -0.01 -0.31 -0.04 1.69 1.34 1bqzA2 LYS 22 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1bqzA2 LYS 22 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1bqzA2 LYS 22 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 1bqzA2 ALA 23 H 0.06 0.67 0.04 -0.55 8.40 8.62 1bqzA2 ALA 23 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 1bqzA2 ALA 23 HB3 0.05 -0.06 -0.17 -0.04 1.41 1.19 1bqzA2 TYR 24 H 0.19 0.37 -0.37 -0.55 8.29 7.93 1bqzA2 TYR 24 HA -0.03 0.11 0.54 -0.75 4.56 4.44 1bqzA2 TYR 24 HB2 0.00 -0.04 0.01 -0.04 3.06 2.99 1bqzA2 TYR 24 HB3 0.05 0.09 0.08 -0.04 2.98 3.16 1bqzA2 TYR 24 HD2 0.05 -0.00 0.07 -0.04 7.15 7.22 1bqzA2 TYR 24 HE2 0.08 -0.06 0.05 -0.04 6.85 6.88 1bqzA2 LYS 25 H 0.06 0.36 -0.18 -0.55 8.42 8.11 1bqzA2 LYS 25 HA -0.21 -0.06 0.39 -0.75 4.32 3.68 1bqzA2 LYS 25 HB2 -0.01 0.17 0.52 -0.04 1.87 2.51 1bqzA2 LYS 25 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 1bqzA2 LYS 25 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.36 1bqzA2 LYS 25 HG3 -0.10 -0.08 0.10 -0.04 1.46 1.34 1bqzA2 LYS 25 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1bqzA2 LYS 25 HD3 0.01 -0.05 -0.31 -0.04 1.68 1.29 1bqzA2 LYS 25 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1bqzA2 LYS 25 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1bqzA2 ARG 26 H -0.03 0.91 -0.22 -0.55 8.46 8.57 1bqzA2 ARG 26 HA -0.07 -0.02 0.38 -0.75 4.34 3.87 1bqzA2 ARG 26 HB2 -0.03 0.29 0.21 -0.04 1.90 2.33 1bqzA2 ARG 26 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 1bqzA2 ARG 26 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.54 1bqzA2 ARG 26 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.56 1bqzA2 ARG 26 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1bqzA2 ARG 26 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1bqzA2 LEU 27 H -0.07 0.46 -0.04 -0.55 8.37 8.18 1bqzA2 LEU 27 HA -0.30 0.05 0.54 -0.75 4.35 3.90 1bqzA2 LEU 27 HB2 -0.44 -0.07 0.08 -0.04 1.64 1.18 1bqzA2 LEU 27 HB3 -0.13 0.08 0.16 -0.04 1.64 1.71 1bqzA2 LEU 27 HG 0.03 0.16 0.26 -0.04 1.64 2.05 1bqzA2 LEU 27 HD13 -0.08 -0.05 -0.19 -0.04 0.93 0.57 1bqzA2 LEU 27 HD23 0.11 0.05 0.08 -0.04 0.89 1.09 1bqzA2 ALA 28 H -0.17 0.98 -0.00 -0.55 8.40 8.66 1bqzA2 ALA 28 HA -0.12 0.01 0.48 -0.75 4.34 3.95 1bqzA2 ALA 28 HB3 -0.72 -0.04 0.00 -0.04 1.41 0.61 1bqzA2 MET 29 H -0.17 1.02 0.08 -0.55 8.47 8.85 1bqzA2 MET 29 HA -0.14 -0.04 0.42 -0.75 4.52 4.01 1bqzA2 MET 29 HB2 -0.15 -0.10 0.11 -0.04 2.15 1.97 1bqzA2 MET 29 HB3 -0.13 0.05 0.21 -0.04 2.03 2.13 1bqzA2 MET 29 HG2 -0.13 0.20 0.17 -0.04 2.63 2.83 1bqzA2 MET 29 HG3 -0.14 -0.09 -0.21 -0.04 2.56 2.08 1bqzA2 MET 29 HE3 -0.08 -0.03 -0.02 -0.04 2.10 1.93 1bqzA2 LYS 30 H -0.12 0.21 -0.77 -0.55 8.42 7.19 1bqzA2 LYS 30 HA -0.10 0.06 0.58 -0.75 4.32 4.10 1bqzA2 LYS 30 HB2 -0.12 0.21 0.21 -0.04 1.87 2.12 1bqzA2 LYS 30 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 1bqzA2 LYS 30 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1bqzA2 LYS 30 HG3 -0.08 -0.04 -0.02 -0.04 1.46 1.28 1bqzA2 LYS 30 HD2 -0.07 -0.07 0.04 -0.04 1.69 1.55 1bqzA2 LYS 30 HD3 -0.10 0.26 0.08 -0.04 1.68 1.88 1bqzA2 LYS 30 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1bqzA2 LYS 30 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.89 1bqzA2 TYR 31 H 0.09 0.18 -0.35 -0.55 8.29 7.66 1bqzA2 TYR 31 HA -0.03 0.03 0.86 -0.75 4.56 4.67 1bqzA2 TYR 31 HB2 -0.16 0.18 0.27 -0.04 3.06 3.31 1bqzA2 TYR 31 HB3 -0.35 -0.16 0.19 -0.04 2.98 2.62 1bqzA2 TYR 31 HD2 -0.38 0.04 -0.38 -0.04 7.15 6.39 1bqzA2 TYR 31 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 1bqzA2 HIS 32 H 0.35 0.23 -0.40 -0.55 8.41 8.05 1bqzA2 HIS 32 HA -0.04 0.01 0.33 -0.75 4.63 4.17 1bqzA2 HIS 32 HB2 -0.03 -0.06 0.16 -0.04 3.26 3.29 1bqzA2 HIS 32 HB3 -0.04 0.15 0.17 -0.04 3.20 3.44 1bqzA2 HIS 32 HD2 0.01 -0.17 -0.72 -0.04 6.97 6.05 1bqzA2 HIS 32 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.57 1bqzA2 PRO 33 HA -0.17 -0.01 0.35 -0.51 4.44 4.10 1bqzA2 PRO 33 HB2 -0.15 0.05 0.21 -0.04 2.28 2.35 1bqzA2 PRO 33 HB3 -0.09 0.01 0.11 -0.04 2.02 2.00 1bqzA2 PRO 33 HG2 -0.18 0.06 0.05 -0.04 2.03 1.92 1bqzA2 PRO 33 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1bqzA2 PRO 33 HD2 0.08 0.15 0.13 -0.04 3.68 4.00 1bqzA2 PRO 33 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 1bqzA2 ASP 34 H -0.33 1.06 -0.07 -0.55 8.40 8.51 1bqzA2 ASP 34 HA -0.20 0.17 0.78 -0.75 4.63 4.63 1bqzA2 ASP 34 HB2 0.11 0.00 -0.04 -0.04 2.71 2.74 1bqzA2 ASP 34 HB3 -0.12 -0.00 -0.27 -0.04 2.70 2.27 1bqzA2 ARG 35 H -0.17 0.12 0.25 -0.55 8.46 8.11 1bqzA2 ARG 35 HA -0.10 0.20 0.77 -0.75 4.34 4.46 1bqzA2 ARG 35 HB2 -0.19 -0.03 0.03 -0.04 1.90 1.67 1bqzA2 ARG 35 HB3 -0.15 0.10 -0.15 -0.04 1.80 1.55 1bqzA2 ARG 35 HG2 -0.61 0.07 0.02 -0.04 1.67 1.11 1bqzA2 ARG 35 HG3 -0.29 -0.02 0.22 -0.04 1.67 1.53 1bqzA2 ARG 35 HD2 -0.50 0.07 0.05 -0.04 3.22 2.79 1bqzA2 ARG 35 HD3 -0.28 -0.10 -0.59 -0.04 3.22 2.21 1bqzA2 ASN 36 H -0.18 0.31 0.31 -0.55 8.53 8.42 1bqzA2 ASN 36 HA -0.05 -0.02 0.34 -0.75 4.76 4.29 1bqzA2 ASN 36 HB2 -0.10 0.45 0.32 -0.04 2.88 3.51 1bqzA2 ASN 36 HB3 -0.01 -0.06 -0.06 -0.04 2.79 2.62 1bqzA2 ASN 36 HD21 -0.06 0.67 0.07 -0.04 7.03 7.67 1bqzA2 ASN 36 HD22 -0.17 -0.13 0.01 -0.04 7.74 7.40 1bqzA2 GLN 37 H -0.07 0.02 -0.85 -0.55 8.47 7.02 1bqzA2 GLN 37 HA -0.01 0.02 0.27 -0.75 4.36 3.88 1bqzA2 GLN 37 HB2 -0.04 0.07 -0.12 -0.04 2.15 2.02 1bqzA2 GLN 37 HB3 -0.03 0.01 0.00 -0.04 2.02 1.96 1bqzA2 GLN 37 HG2 -0.06 -0.06 -0.09 -0.04 2.40 2.15 1bqzA2 GLN 37 HG3 -0.08 0.00 -0.33 -0.04 2.39 1.94 1bqzA2 GLN 37 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1bqzA2 GLN 37 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 1bqzA2 GLY 38 H -0.02 0.80 -0.55 -0.55 8.43 8.12 1bqzA2 GLY 38 HA2 0.01 0.18 0.79 -0.51 4.01 4.47 1bqzA2 GLY 38 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1bqzA2 ASP 39 H 0.06 0.68 -0.30 -0.55 8.40 8.28 1bqzA2 ASP 39 HA 0.17 -0.09 0.41 -0.75 4.63 4.37 1bqzA2 ASP 39 HB2 0.15 -0.19 0.23 -0.04 2.71 2.86 1bqzA2 ASP 39 HB3 0.23 0.11 0.22 -0.04 2.70 3.21 1bqzA2 LYS 40 H 0.03 0.97 0.14 -0.55 8.42 9.00 1bqzA2 LYS 40 HA -0.00 0.15 0.52 -0.75 4.32 4.24 1bqzA2 LYS 40 HB2 0.01 0.05 0.03 -0.04 1.87 1.91 1bqzA2 LYS 40 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 1bqzA2 LYS 40 HG2 -0.01 -0.02 0.20 -0.04 1.46 1.59 1bqzA2 LYS 40 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1bqzA2 LYS 40 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1bqzA2 LYS 40 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1bqzA2 LYS 40 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 1bqzA2 LYS 40 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 1bqzA2 GLU 41 H -0.04 -0.08 -0.76 -0.55 8.60 7.17 1bqzA2 GLU 41 HA -0.07 0.10 0.36 -0.75 4.29 3.93 1bqzA2 GLU 41 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.00 1bqzA2 GLU 41 HB3 -0.03 0.27 0.34 -0.04 1.99 2.53 1bqzA2 GLU 41 HG2 -0.01 0.20 -0.40 -0.04 2.34 2.08 1bqzA2 GLU 41 HG3 -0.02 -0.28 -0.27 -0.04 2.34 1.73 1bqzA2 ALA 42 H -0.08 0.26 0.06 -0.55 8.40 8.09 1bqzA2 ALA 42 HA -0.33 0.07 0.38 -0.75 4.34 3.71 1bqzA2 ALA 42 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 1bqzA2 GLU 43 H -0.24 -0.16 -0.72 -0.55 8.60 6.93 1bqzA2 GLU 43 HA 0.02 0.07 0.33 -0.75 4.29 3.95 1bqzA2 GLU 43 HB2 -0.02 0.20 0.10 -0.04 2.09 2.34 1bqzA2 GLU 43 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.81 1bqzA2 GLU 43 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.08 1bqzA2 GLU 43 HG3 0.13 -0.03 0.07 -0.04 2.34 2.47 1bqzA2 ALA 44 H -0.26 0.38 -0.32 -0.55 8.40 7.65 1bqzA2 ALA 44 HA -0.10 0.04 0.40 -0.75 4.34 3.92 1bqzA2 ALA 44 HB3 -0.12 0.06 0.09 -0.04 1.41 1.40 1bqzA2 LYS 45 H -0.31 0.19 -0.01 -0.55 8.42 7.74 1bqzA2 LYS 45 HA -0.08 -0.02 0.32 -0.75 4.32 3.77 1bqzA2 LYS 45 HB2 -0.10 -0.03 0.13 -0.04 1.87 1.83 1bqzA2 LYS 45 HB3 -0.30 0.14 0.12 -0.04 1.79 1.70 1bqzA2 LYS 45 HG2 0.27 0.06 -0.24 -0.04 1.46 1.51 1bqzA2 LYS 45 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 1bqzA2 LYS 45 HD2 0.12 -0.03 0.00 -0.04 1.69 1.74 1bqzA2 LYS 45 HD3 0.16 0.05 -0.02 -0.04 1.68 1.83 1bqzA2 LYS 45 HE2 0.04 0.02 -0.01 -0.04 2.99 3.01 1bqzA2 LYS 45 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1bqzA2 PHE 46 H -0.47 0.32 -0.87 -0.55 8.34 6.77 1bqzA2 PHE 46 HA 0.15 0.06 0.45 -0.75 4.62 4.52 1bqzA2 PHE 46 HB2 0.11 0.24 0.24 -0.04 3.15 3.70 1bqzA2 PHE 46 HB3 0.25 -0.04 0.06 -0.04 3.06 3.29 1bqzA2 PHE 46 HD2 0.12 -0.02 -0.16 -0.04 7.28 7.19 1bqzA2 PHE 46 HE2 0.11 -0.04 -0.13 -0.04 7.38 7.28 1bqzA2 PHE 46 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.16 1bqzA2 LYS 47 H 0.08 0.51 0.22 -0.55 8.42 8.68 1bqzA2 LYS 47 HA -0.01 0.06 0.67 -0.75 4.32 4.29 1bqzA2 LYS 47 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 1bqzA2 LYS 47 HB3 0.08 0.08 0.15 -0.04 1.79 2.06 1bqzA2 LYS 47 HG2 -0.03 -0.07 -0.28 -0.04 1.46 1.04 1bqzA2 LYS 47 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1bqzA2 LYS 47 HD2 -0.03 0.15 0.30 -0.04 1.69 2.07 1bqzA2 LYS 47 HD3 -0.06 0.03 -0.21 -0.04 1.68 1.40 1bqzA2 LYS 47 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.90 1bqzA2 LYS 47 HE3 -0.06 -0.10 0.01 -0.04 2.99 2.81 1bqzA2 GLU 48 H -0.08 0.97 -0.15 -0.55 8.60 8.79 1bqzA2 GLU 48 HA -0.10 -0.00 0.31 -0.75 4.29 3.74 1bqzA2 GLU 48 HB2 -0.09 0.08 0.01 -0.04 2.09 2.05 1bqzA2 GLU 48 HB3 -0.08 -0.04 -0.11 -0.04 1.99 1.71 1bqzA2 GLU 48 HG2 -0.08 0.01 -0.21 -0.04 2.34 2.02 1bqzA2 GLU 48 HG3 -0.09 -0.10 -0.46 -0.04 2.34 1.65 1bqzA2 ILE 49 H -0.27 0.37 -0.59 -0.55 8.25 7.22 1bqzA2 ILE 49 HA -0.27 -0.04 0.24 -0.75 4.18 3.35 1bqzA2 ILE 49 HB -1.20 0.20 0.13 -0.04 1.89 0.98 1bqzA2 ILE 49 HG12 -0.14 0.16 -0.17 -0.04 1.49 1.30 1bqzA2 ILE 49 HG13 -0.16 0.00 0.08 -0.04 1.21 1.09 1bqzA2 ILE 49 HG23 -0.38 -0.04 -0.16 -0.04 0.93 0.31 1bqzA2 ILE 49 HD13 0.02 0.00 0.15 -0.04 0.88 1.01 1bqzA2 LYS 50 H -0.59 0.26 -0.23 -0.55 8.42 7.31 1bqzA2 LYS 50 HA -0.55 -0.02 0.29 -0.75 4.32 3.29 1bqzA2 LYS 50 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1bqzA2 LYS 50 HB3 -0.09 0.21 0.13 -0.04 1.79 2.00 1bqzA2 LYS 50 HG2 0.24 -0.06 -0.06 -0.04 1.46 1.54 1bqzA2 LYS 50 HG3 0.38 -0.01 0.04 -0.04 1.46 1.82 1bqzA2 LYS 50 HD2 0.09 0.03 0.01 -0.04 1.69 1.78 1bqzA2 LYS 50 HD3 0.11 -0.02 -0.07 -0.04 1.68 1.66 1bqzA2 LYS 50 HE2 0.15 -0.02 -0.01 -0.04 2.99 3.07 1bqzA2 LYS 50 HE3 0.19 0.01 0.00 -0.04 2.99 3.15 1bqzA2 GLU 51 H -0.25 0.46 -0.52 -0.55 8.60 7.75 1bqzA2 GLU 51 HA -0.14 -0.01 0.30 -0.75 4.29 3.69 1bqzA2 GLU 51 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 1bqzA2 GLU 51 HB3 -0.16 0.33 0.09 -0.04 1.99 2.21 1bqzA2 GLU 51 HG2 -0.12 -0.03 -0.13 -0.04 2.34 2.01 1bqzA2 GLU 51 HG3 -0.11 -0.08 0.05 -0.04 2.34 2.16 1bqzA2 ALA 52 H -0.41 0.69 -0.46 -0.55 8.40 7.68 1bqzA2 ALA 52 HA -0.34 -0.08 0.25 -0.75 4.34 3.42 1bqzA2 ALA 52 HB3 -0.44 0.01 0.00 -0.04 1.41 0.94 1bqzA2 TYR 53 H -0.87 0.71 -0.56 -0.55 8.29 7.02 1bqzA2 TYR 53 HA -0.09 -0.17 0.39 -0.75 4.56 3.93 1bqzA2 TYR 53 HB2 -0.06 0.11 0.06 -0.04 3.06 3.14 1bqzA2 TYR 53 HB3 -0.04 -0.05 0.12 -0.04 2.98 2.97 1bqzA2 TYR 53 HD2 -0.04 -0.10 -0.04 -0.04 7.15 6.93 1bqzA2 TYR 53 HE2 0.02 -0.09 -0.05 -0.04 6.85 6.70 1bqzA2 GLU 54 H -0.15 1.24 -0.36 -0.55 8.60 8.79 1bqzA2 GLU 54 HA -0.05 0.04 0.47 -0.75 4.29 4.00 1bqzA2 GLU 54 HB2 -0.11 -0.05 0.14 -0.04 2.09 2.03 1bqzA2 GLU 54 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.96 1bqzA2 GLU 54 HG2 -0.18 -0.05 -0.18 -0.04 2.34 1.89 1bqzA2 GLU 54 HG3 -0.29 -0.06 -0.32 -0.04 2.34 1.64 1bqzA2 VAL 55 H -0.17 0.29 -0.57 -0.55 8.24 7.24 1bqzA2 VAL 55 HA -0.19 0.12 0.75 -0.75 4.13 4.06 1bqzA2 VAL 55 HB -0.65 0.01 -0.16 -0.04 2.12 1.29 1bqzA2 VAL 55 HG13 -0.74 -0.06 -0.17 -0.04 0.97 -0.04 1bqzA2 VAL 55 HG23 -1.03 0.03 0.02 -0.04 0.95 -0.08 1bqzA2 LEU 56 H -0.22 0.54 0.15 -0.55 8.37 8.29 1bqzA2 LEU 56 HA 0.21 0.20 0.61 -0.75 4.35 4.61 1bqzA2 LEU 56 HB2 0.13 -0.11 -0.04 -0.04 1.64 1.57 1bqzA2 LEU 56 HB3 -0.22 0.04 -0.06 -0.04 1.64 1.36 1bqzA2 LEU 56 HG 0.03 -0.04 -0.05 -0.04 1.64 1.55 1bqzA2 LEU 56 HD13 0.22 -0.02 -0.19 -0.04 0.93 0.91 1bqzA2 LEU 56 HD23 -0.25 0.06 -0.22 -0.04 0.89 0.44 1bqzA2 THR 57 H 0.03 0.21 -0.09 -0.55 8.28 7.88 1bqzA2 THR 57 HA 0.03 0.15 0.80 -0.75 4.39 4.61 1bqzA2 THR 57 HB -0.01 0.00 0.22 -0.04 4.32 4.48 1bqzA2 THR 57 HG23 0.07 -0.06 0.02 -0.04 1.22 1.21 1bqzA2 ASP 58 H 0.04 0.20 -0.59 -0.55 8.40 7.50 1bqzA2 ASP 58 HA 0.02 0.15 0.70 -0.75 4.63 4.75 1bqzA2 ASP 58 HB2 -0.00 0.07 -0.28 -0.04 2.71 2.46 1bqzA2 ASP 58 HB3 0.01 -0.24 0.01 -0.04 2.70 2.44 1bqzA2 SER 59 H 0.02 0.26 0.09 -0.55 8.46 8.29 1bqzA2 SER 59 HA 0.05 0.11 0.31 -0.75 4.49 4.20 1bqzA2 SER 59 HB2 0.02 0.07 0.12 -0.04 3.95 4.12 1bqzA2 SER 59 HB3 0.02 -0.03 0.16 -0.04 3.93 4.03 1bqzA2 GLN 60 H 0.02 0.08 -0.28 -0.55 8.47 7.74 1bqzA2 GLN 60 HA 0.02 0.11 0.43 -0.75 4.36 4.17 1bqzA2 GLN 60 HB2 0.01 0.07 0.02 -0.04 2.15 2.21 1bqzA2 GLN 60 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1bqzA2 GLN 60 HG2 0.01 -0.08 0.00 -0.04 2.40 2.30 1bqzA2 GLN 60 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.29 1bqzA2 GLN 60 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1bqzA2 GLN 60 HE22 0.01 -0.03 0.00 -0.04 7.69 7.62 1bqzA2 LYS 61 H 0.02 0.07 -0.30 -0.55 8.42 7.66 1bqzA2 LYS 61 HA 0.00 0.07 0.61 -0.75 4.32 4.25 1bqzA2 LYS 61 HB2 0.00 -0.12 0.11 -0.04 1.87 1.82 1bqzA2 LYS 61 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.70 1bqzA2 LYS 61 HG2 -0.06 -0.05 -0.38 -0.04 1.46 0.93 1bqzA2 LYS 61 HG3 -0.09 0.14 0.18 -0.04 1.46 1.64 1bqzA2 LYS 61 HD2 -0.01 -0.19 -0.31 -0.04 1.69 1.15 1bqzA2 LYS 61 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1bqzA2 LYS 61 HE2 -0.05 0.15 0.06 -0.04 2.99 3.11 1bqzA2 LYS 61 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1bqzA2 ARG 62 H 0.08 0.82 0.11 -0.55 8.46 8.92 1bqzA2 ARG 62 HA 0.34 0.05 0.51 -0.75 4.34 4.49 1bqzA2 ARG 62 HB2 0.20 0.00 0.12 -0.04 1.90 2.18 1bqzA2 ARG 62 HB3 0.14 -0.06 0.04 -0.04 1.80 1.88 1bqzA2 ARG 62 HG2 0.08 0.05 -0.21 -0.04 1.67 1.55 1bqzA2 ARG 62 HG3 0.11 0.14 -0.30 -0.04 1.67 1.57 1bqzA2 ARG 62 HD2 0.06 -0.09 -0.07 -0.04 3.22 3.08 1bqzA2 ARG 62 HD3 0.09 0.03 -0.05 -0.04 3.22 3.25 1bqzA2 ALA 63 H 0.09 0.13 -0.89 -0.55 8.40 7.17 1bqzA2 ALA 63 HA 0.01 0.06 0.62 -0.75 4.34 4.28 1bqzA2 ALA 63 HB3 0.02 -0.03 0.14 -0.04 1.41 1.51 1bqzA2 ALA 64 H 0.07 0.28 -0.23 -0.55 8.40 7.97 1bqzA2 ALA 64 HA -0.01 0.05 0.42 -0.75 4.34 4.05 1bqzA2 ALA 64 HB3 0.05 0.08 0.23 -0.04 1.41 1.73 1bqzA2 TYR 65 H 0.22 0.39 -0.34 -0.55 8.29 8.02 1bqzA2 TYR 65 HA 0.08 -0.07 0.34 -0.75 4.56 4.16 1bqzA2 TYR 65 HB2 0.10 -0.07 0.12 -0.04 3.06 3.17 1bqzA2 TYR 65 HB3 0.03 0.17 0.07 -0.04 2.98 3.21 1bqzA2 TYR 65 HD2 -0.27 0.00 0.03 -0.04 7.15 6.87 1bqzA2 TYR 65 HE2 -0.20 -0.11 -0.17 -0.04 6.85 6.33 1bqzA2 ASP 66 H -0.45 0.31 -0.32 -0.55 8.40 7.40 1bqzA2 ASP 66 HA -0.71 -0.03 0.30 -0.75 4.63 3.44 1bqzA2 ASP 66 HB2 -0.28 -0.06 0.11 -0.04 2.71 2.44 1bqzA2 ASP 66 HB3 -0.35 0.04 0.15 -0.04 2.70 2.50 1bqzA2 GLN 67 H -0.07 0.43 -0.94 -0.55 8.47 7.35 1bqzA2 GLN 67 HA -0.06 0.10 0.66 -0.75 4.36 4.30 1bqzA2 GLN 67 HB2 -0.10 0.15 0.12 -0.04 2.15 2.28 1bqzA2 GLN 67 HB3 -0.22 -0.06 -0.06 -0.04 2.02 1.64 1bqzA2 GLN 67 HG2 -0.44 0.01 -0.02 -0.04 2.40 1.91 1bqzA2 GLN 67 HG3 -0.17 -0.00 -0.15 -0.04 2.39 2.03 1bqzA2 GLN 67 HE21 -0.12 -0.05 -0.04 -0.04 6.97 6.73 1bqzA2 GLN 67 HE22 -0.12 0.01 -0.05 -0.04 7.69 7.49 1bqzA2 TYR 68 H 0.15 1.12 0.05 -0.55 8.29 9.05 1bqzA2 TYR 68 HA 0.07 -0.11 0.37 -0.75 4.56 4.14 1bqzA2 TYR 68 HB2 -0.03 0.23 -0.55 -0.04 3.06 2.66 1bqzA2 TYR 68 HB3 -0.02 -0.08 0.23 -0.04 2.98 3.07 1bqzA2 TYR 68 HD2 -0.04 0.07 -0.14 -0.04 7.15 6.99 1bqzA2 TYR 68 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 1bqzA2 GLY 69 H 0.07 0.17 -0.48 -0.55 8.43 7.64 1bqzA2 GLY 69 HA2 0.02 -0.07 0.34 -0.51 4.01 3.79 1bqzA2 GLY 69 HA3 -0.07 0.22 0.74 -0.51 4.01 4.39 1bqzA2 HIS 70 H -0.12 0.14 0.14 -0.55 8.41 8.03 1bqzA2 HIS 70 HA -0.10 0.08 0.35 -0.75 4.63 4.20 1bqzA2 HIS 70 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 1bqzA2 HIS 70 HB3 0.02 -0.01 0.16 -0.04 3.20 3.33 1bqzA2 HIS 70 HD2 0.04 -0.02 0.07 -0.04 6.97 7.02 1bqzA2 HIS 70 HE1 0.04 0.01 -0.00 -0.04 7.75 7.76 1bqzA2 ALA 71 H -0.45 0.01 -0.69 -0.55 8.40 6.72 1bqzA2 ALA 71 HA 0.23 0.16 0.14 -0.75 4.34 4.12 1bqzA2 ALA 71 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 1bqzA2 ALA 72 H 0.04 0.55 -0.31 -0.55 8.40 8.13 1bqzA2 ALA 72 HA 0.09 -0.04 0.30 -0.75 4.34 3.94 1bqzA2 ALA 72 HB3 0.05 0.07 0.07 -0.04 1.41 1.56 1bqzA2 PHE 73 H 0.28 0.66 -0.64 -0.55 8.34 8.09 1bqzA2 PHE 73 HA 0.03 0.08 0.80 -0.75 4.62 4.78 1bqzA2 PHE 73 HB2 0.10 0.12 0.20 -0.04 3.15 3.53 1bqzA2 PHE 73 HB3 0.05 -0.08 0.00 -0.04 3.06 2.99 1bqzA2 PHE 73 HD2 0.03 0.06 -0.32 -0.04 7.28 7.01 1bqzA2 PHE 73 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1bqzA2 PHE 73 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1bqzA2 GLU 74 H 0.28 0.45 0.05 -0.55 8.60 8.83 1bqzA2 GLU 74 HA 0.09 0.08 0.73 -0.75 4.29 4.43 1bqzA2 GLU 74 HB2 0.08 -0.08 0.08 -0.04 2.09 2.13 1bqzA2 GLU 74 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 1bqzA2 GLU 74 HG2 0.06 0.31 -0.28 -0.04 2.34 2.39 1bqzA2 GLU 74 HG3 0.19 -0.14 -0.60 -0.04 2.34 1.75 1bqzA2 GLN 75 H 0.08 0.14 0.09 -0.55 8.47 8.23 1bqzA2 GLN 75 HA 0.12 0.12 0.80 -0.75 4.36 4.65 1bqzA2 GLN 75 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 1bqzA2 GLN 75 HB3 0.05 -0.12 0.02 -0.04 2.02 1.92 1bqzA2 GLN 75 HG2 0.06 -0.05 0.06 -0.04 2.40 2.43 1bqzA2 GLN 75 HG3 0.08 0.19 -0.10 -0.04 2.39 2.52 1bqzA2 GLN 75 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 1bqzA2 GLN 75 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.59 1bqzA2 GLY 76 H 0.06 0.17 0.15 -0.55 8.43 8.26 1bqzA2 GLY 76 HA2 0.03 0.23 0.86 -0.51 4.01 4.61 1bqzA2 GLY 76 HA3 0.04 -0.00 0.29 -0.51 4.01 3.83 1bqzA2 GLY 77 H 0.04 0.12 -0.07 -0.55 8.43 7.97 1bqzA2 GLY 77 HA2 0.02 0.08 0.10 -0.51 4.01 3.70 1bqzA2 GLY 77 HA3 0.02 0.19 0.46 -0.51 4.01 4.16