============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 -14.156 -6.651 -19.558 -99.200 -91.000 HIS 4 0.900 -9.479 1.554 -23.493 -99.200 -91.000 HIS 5 0.900 -13.498 3.407 -16.265 -99.200 -91.000 HIS 6 0.900 -17.007 0.245 -24.267 -99.200 -91.000 HIS 7 0.900 -21.801 -2.361 -21.042 -99.200 -91.000 HIS 8 0.900 -18.198 -1.055 -13.385 -99.200 -91.000 HIS 10 0.900 -25.462 1.935 -9.926 -99.200 -91.000 HIS 13 0.900 -20.341 -10.383 -7.664 -99.200 -91.000 HIS 15 0.900 -13.361 -13.042 -7.342 -99.200 -91.000 TYR 24 0.840 7.447 -0.873 9.854 -99.200 -91.000 PHE 26 1.000 5.636 4.298 0.278 -99.200 -91.000 PHE 36 1.000 -0.694 3.194 2.582 -99.200 -91.000 TRP 52 1.040 7.661 -3.723 -8.762 -99.200 -91.000 TRP6 52 1.020 8.035 -1.427 -8.365 -99.200 -91.000 TRP 53 1.040 2.354 -7.335 -3.051 -99.200 -91.000 TRP6 53 1.020 1.771 -8.008 -0.867 -99.200 -91.000 HIS 58 0.900 -12.710 3.785 2.048 -99.200 -91.000 PHE 64 1.000 0.521 -2.031 -0.829 -99.200 -91.000 PHE 68 1.000 3.953 0.733 3.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA17 MET 1 HA -0.20 -0.08 0.20 -0.75 4.52 3.68 2l0aA17 MET 1 HB2 -0.07 -0.01 0.08 -0.04 2.15 2.11 2l0aA17 MET 1 HB3 -0.06 0.02 -0.06 -0.04 2.03 1.89 2l0aA17 MET 1 HG2 -0.10 -0.02 0.03 -0.04 2.63 2.50 2l0aA17 MET 1 HG3 -0.07 0.03 -0.01 -0.04 2.56 2.48 2l0aA17 MET 1 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.99 2l0aA17 GLY 2 H -0.34 0.16 -0.04 -0.55 8.43 7.67 2l0aA17 GLY 2 HA2 -0.03 0.06 0.31 -0.51 4.01 3.85 2l0aA17 GLY 2 HA3 -0.04 0.12 0.63 -0.51 4.01 4.21 2l0aA17 HIS 3 H -0.05 0.23 0.04 -0.55 8.41 8.09 2l0aA17 HIS 3 HA 0.09 0.06 0.34 -0.75 4.63 4.36 2l0aA17 HIS 3 HB2 0.11 0.25 -0.01 -0.04 3.26 3.57 2l0aA17 HIS 3 HB3 0.13 0.04 0.24 -0.04 3.20 3.56 2l0aA17 HIS 3 HD2 0.05 -0.01 0.05 -0.04 6.97 7.01 2l0aA17 HIS 3 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2l0aA17 HIS 4 H 0.17 0.08 -0.13 -0.55 8.41 7.99 2l0aA17 HIS 4 HA 0.09 0.03 0.24 -0.75 4.63 4.23 2l0aA17 HIS 4 HB2 0.07 -0.05 -0.12 -0.04 3.26 3.12 2l0aA17 HIS 4 HB3 0.11 0.21 0.13 -0.04 3.20 3.61 2l0aA17 HIS 4 HD2 0.08 0.01 0.03 -0.04 6.97 7.05 2l0aA17 HIS 4 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2l0aA17 HIS 5 H 0.16 0.18 -0.77 -0.55 8.41 7.43 2l0aA17 HIS 5 HA 0.02 0.09 0.19 -0.75 4.63 4.17 2l0aA17 HIS 5 HB2 -0.07 -0.09 -0.21 -0.04 3.26 2.85 2l0aA17 HIS 5 HB3 -0.06 0.17 0.16 -0.04 3.20 3.43 2l0aA17 HIS 5 HD2 -0.10 -0.00 -0.02 -0.04 6.97 6.81 2l0aA17 HIS 5 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 2l0aA17 HIS 6 H 0.28 0.39 -0.43 -0.55 8.41 8.11 2l0aA17 HIS 6 HA 0.11 0.03 0.63 -0.75 4.63 4.64 2l0aA17 HIS 6 HB2 0.21 0.00 -0.01 -0.04 3.26 3.43 2l0aA17 HIS 6 HB3 0.16 0.14 0.15 -0.04 3.20 3.61 2l0aA17 HIS 6 HD2 0.10 0.00 0.01 -0.04 6.97 7.04 2l0aA17 HIS 6 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 2l0aA17 HIS 7 H -0.24 0.11 0.12 -0.55 8.41 7.85 2l0aA17 HIS 7 HA -0.18 -0.04 0.36 -0.75 4.63 4.01 2l0aA17 HIS 7 HB2 -0.44 -0.04 -0.06 -0.04 3.26 2.68 2l0aA17 HIS 7 HB3 -0.08 0.21 0.03 -0.04 3.20 3.31 2l0aA17 HIS 7 HD2 -0.01 0.02 0.00 -0.04 6.97 6.93 2l0aA17 HIS 7 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 2l0aA17 HIS 8 H -0.13 0.12 0.03 -0.55 8.41 7.88 2l0aA17 HIS 8 HA -0.17 0.18 0.88 -0.75 4.63 4.76 2l0aA17 HIS 8 HB2 -0.22 0.05 -0.21 -0.04 3.26 2.84 2l0aA17 HIS 8 HB3 -0.17 -0.05 0.01 -0.04 3.20 2.94 2l0aA17 HIS 8 HD2 -0.07 -0.10 -0.21 -0.04 6.97 6.55 2l0aA17 HIS 8 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.57 2l0aA17 SER 9 H -0.43 0.17 0.08 -0.55 8.46 7.74 2l0aA17 SER 9 HA -0.23 0.01 0.51 -0.75 4.49 4.03 2l0aA17 SER 9 HB2 -0.28 0.12 0.10 -0.04 3.95 3.85 2l0aA17 SER 9 HB3 -0.15 -0.11 0.08 -0.04 3.93 3.72 2l0aA17 HIS 10 H -0.02 0.11 0.16 -0.55 8.41 8.12 2l0aA17 HIS 10 HA -0.05 0.14 0.37 -0.75 4.63 4.34 2l0aA17 HIS 10 HB2 -0.04 0.03 0.12 -0.04 3.26 3.34 2l0aA17 HIS 10 HB3 -0.04 -0.04 0.06 -0.04 3.20 3.13 2l0aA17 HIS 10 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2l0aA17 HIS 10 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2l0aA17 MET 11 H -0.06 -0.02 -0.28 -0.55 8.47 7.57 2l0aA17 MET 11 HA -0.07 0.09 0.61 -0.75 4.52 4.39 2l0aA17 MET 11 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 2l0aA17 MET 11 HB3 -0.05 -0.03 0.11 -0.04 2.03 2.02 2l0aA17 MET 11 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2l0aA17 MET 11 HG3 0.03 -0.06 -0.20 -0.04 2.56 2.29 2l0aA17 MET 11 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2l0aA17 ASN 12 H -0.09 0.23 0.08 -0.55 8.53 8.21 2l0aA17 ASN 12 HA 0.03 0.15 0.54 -0.75 4.76 4.73 2l0aA17 ASN 12 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.94 2l0aA17 ASN 12 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 2l0aA17 ASN 12 HD21 -0.14 -0.05 0.11 -0.04 7.03 6.92 2l0aA17 ASN 12 HD22 -0.10 -0.01 0.02 -0.04 7.74 7.61 2l0aA17 HIS 13 H 0.09 0.45 -0.04 -0.55 8.41 8.37 2l0aA17 HIS 13 HA -0.01 -0.06 0.34 -0.75 4.63 4.15 2l0aA17 HIS 13 HB2 -0.02 -0.04 0.06 -0.04 3.26 3.22 2l0aA17 HIS 13 HB3 -0.01 0.01 0.13 -0.04 3.20 3.28 2l0aA17 HIS 13 HD2 0.03 -0.05 -0.06 -0.04 6.97 6.84 2l0aA17 HIS 13 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 2l0aA17 GLN 14 H -0.28 0.02 0.18 -0.55 8.47 7.85 2l0aA17 GLN 14 HA -0.09 0.13 0.45 -0.75 4.36 4.09 2l0aA17 GLN 14 HB2 -0.09 -0.02 0.15 -0.04 2.15 2.15 2l0aA17 GLN 14 HB3 -0.09 0.05 0.12 -0.04 2.02 2.06 2l0aA17 GLN 14 HG2 -0.17 -0.04 0.07 -0.04 2.40 2.22 2l0aA17 GLN 14 HG3 -0.21 -0.00 -0.23 -0.04 2.39 1.91 2l0aA17 GLN 14 HE21 -0.05 0.01 0.02 -0.04 6.97 6.90 2l0aA17 GLN 14 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 2l0aA17 HIS 15 H -0.04 0.24 0.16 -0.55 8.41 8.24 2l0aA17 HIS 15 HA -0.11 0.08 0.50 -0.75 4.63 4.36 2l0aA17 HIS 15 HB2 -0.05 0.16 -0.26 -0.04 3.26 3.07 2l0aA17 HIS 15 HB3 -0.05 0.04 -0.11 -0.04 3.20 3.03 2l0aA17 HIS 15 HD2 -0.03 0.12 -0.02 -0.04 6.97 7.00 2l0aA17 HIS 15 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2l0aA17 GLU 16 H -1.13 0.13 0.09 -0.55 8.60 7.15 2l0aA17 GLU 16 HA -0.19 0.00 0.40 -0.75 4.29 3.75 2l0aA17 GLU 16 HB2 -0.27 0.01 0.18 -0.04 2.09 1.97 2l0aA17 GLU 16 HB3 -0.15 0.03 0.03 -0.04 1.99 1.86 2l0aA17 GLU 16 HG2 -0.21 0.02 0.06 -0.04 2.34 2.16 2l0aA17 GLU 16 HG3 -0.63 -0.05 0.13 -0.04 2.34 1.76 2l0aA17 ALA 17 H -0.08 0.12 0.30 -0.55 8.40 8.19 2l0aA17 ALA 17 HA -0.04 0.18 0.92 -0.75 4.34 4.65 2l0aA17 ALA 17 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 2l0aA17 ARG 18 H -0.07 0.26 0.14 -0.55 8.46 8.24 2l0aA17 ARG 18 HA -0.05 0.11 0.79 -0.75 4.34 4.43 2l0aA17 ARG 18 HB2 -0.09 0.02 -0.00 -0.04 1.90 1.79 2l0aA17 ARG 18 HB3 -0.09 0.00 0.00 -0.04 1.80 1.68 2l0aA17 ARG 18 HG2 -0.13 0.09 0.19 -0.04 1.67 1.77 2l0aA17 ARG 18 HG3 -0.19 -0.06 0.00 -0.04 1.67 1.38 2l0aA17 ARG 18 HD2 -0.15 0.02 -0.01 -0.04 3.22 3.03 2l0aA17 ARG 18 HD3 -0.31 -0.02 -0.04 -0.04 3.22 2.80 2l0aA17 LYS 19 H -0.03 0.15 0.19 -0.55 8.42 8.19 2l0aA17 LYS 19 HA -0.01 0.22 0.84 -0.75 4.32 4.61 2l0aA17 LYS 19 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.89 2l0aA17 LYS 19 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.70 2l0aA17 LYS 19 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 2l0aA17 LYS 19 HG3 -0.03 0.04 -0.15 -0.04 1.46 1.28 2l0aA17 LYS 19 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 2l0aA17 LYS 19 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2l0aA17 LYS 19 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2l0aA17 LYS 19 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.85 2l0aA17 VAL 20 H 0.02 0.70 0.39 -0.55 8.24 8.80 2l0aA17 VAL 20 HA 0.06 0.21 0.92 -0.75 4.13 4.57 2l0aA17 VAL 20 HB 0.17 0.00 -0.04 -0.04 2.12 2.22 2l0aA17 VAL 20 HG13 0.27 -0.01 -0.27 -0.04 0.97 0.92 2l0aA17 VAL 20 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.07 2l0aA17 ARG 21 H 0.04 0.62 0.34 -0.55 8.46 8.91 2l0aA17 ARG 21 HA 0.02 0.24 1.15 -0.75 4.34 5.00 2l0aA17 ARG 21 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.81 2l0aA17 ARG 21 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 2l0aA17 ARG 21 HG2 0.03 0.01 -0.22 -0.04 1.67 1.45 2l0aA17 ARG 21 HG3 0.03 0.25 -0.14 -0.04 1.67 1.76 2l0aA17 ARG 21 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.07 2l0aA17 ARG 21 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.05 2l0aA17 ALA 22 H 0.10 0.55 0.21 -0.55 8.40 8.73 2l0aA17 ALA 22 HA 0.14 0.09 0.62 -0.75 4.34 4.44 2l0aA17 ALA 22 HB3 0.45 0.03 0.06 -0.04 1.41 1.91 2l0aA17 ILE 23 H 0.00 0.50 0.42 -0.55 8.25 8.63 2l0aA17 ILE 23 HA -0.10 0.11 0.84 -0.75 4.18 4.27 2l0aA17 ILE 23 HB -0.43 -0.02 0.10 -0.04 1.89 1.50 2l0aA17 ILE 23 HG12 -0.20 0.09 0.03 -0.04 1.49 1.37 2l0aA17 ILE 23 HG13 -1.24 0.01 -0.12 -0.04 1.21 -0.18 2l0aA17 ILE 23 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 2l0aA17 ILE 23 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.53 2l0aA17 TYR 24 H 0.14 0.22 0.13 -0.55 8.29 8.23 2l0aA17 TYR 24 HA 0.02 0.18 0.84 -0.75 4.56 4.84 2l0aA17 TYR 24 HB2 0.09 -0.02 0.00 -0.04 3.06 3.10 2l0aA17 TYR 24 HB3 -0.01 0.01 0.10 -0.04 2.98 3.04 2l0aA17 TYR 24 HD2 0.10 -0.03 0.04 -0.04 7.15 7.22 2l0aA17 TYR 24 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2l0aA17 ASP 25 H 0.06 0.16 0.14 -0.55 8.40 8.22 2l0aA17 ASP 25 HA -0.13 0.09 0.72 -0.75 4.63 4.56 2l0aA17 ASP 25 HB2 -0.06 0.03 0.12 -0.04 2.71 2.76 2l0aA17 ASP 25 HB3 -0.08 0.05 0.03 -0.04 2.70 2.65 2l0aA17 PHE 26 H -0.37 0.60 0.30 -0.55 8.34 8.31 2l0aA17 PHE 26 HA -0.40 0.11 0.87 -0.75 4.62 4.45 2l0aA17 PHE 26 HB2 -1.56 -0.01 -0.21 -0.04 3.15 1.34 2l0aA17 PHE 26 HB3 -1.31 0.05 0.08 -0.04 3.06 1.83 2l0aA17 PHE 26 HD2 -0.25 0.14 -0.04 -0.04 7.28 7.09 2l0aA17 PHE 26 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.32 2l0aA17 PHE 26 HZ 0.08 -0.10 -0.06 -0.04 7.32 7.20 2l0aA17 GLU 27 H -0.63 0.20 0.08 -0.55 8.60 7.70 2l0aA17 GLU 27 HA -0.30 0.07 0.97 -0.75 4.29 4.28 2l0aA17 GLU 27 HB2 -0.26 0.00 0.07 -0.04 2.09 1.85 2l0aA17 GLU 27 HB3 -0.18 0.09 -0.03 -0.04 1.99 1.83 2l0aA17 GLU 27 HG2 -0.13 0.03 -0.14 -0.04 2.34 2.06 2l0aA17 GLU 27 HG3 -0.19 -0.08 -0.28 -0.04 2.34 1.75 2l0aA17 ALA 28 H -0.17 0.08 -0.06 -0.55 8.40 7.70 2l0aA17 ALA 28 HA -0.18 -0.08 0.08 -0.75 4.34 3.41 2l0aA17 ALA 28 HB3 0.10 0.01 -0.32 -0.04 1.41 1.16 2l0aA17 ALA 29 H 0.02 0.01 0.14 -0.55 8.40 8.02 2l0aA17 ALA 29 HA -0.04 0.17 0.70 -0.75 4.34 4.41 2l0aA17 ALA 29 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 2l0aA17 GLU 30 H 0.10 -0.03 0.10 -0.55 8.60 8.22 2l0aA17 GLU 30 HA 0.04 0.28 0.79 -0.75 4.29 4.64 2l0aA17 GLU 30 HB2 0.10 -0.08 0.10 -0.04 2.09 2.17 2l0aA17 GLU 30 HB3 0.05 -0.06 0.19 -0.04 1.99 2.13 2l0aA17 GLU 30 HG2 0.05 0.10 -0.00 -0.04 2.34 2.44 2l0aA17 GLU 30 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.31 2l0aA17 ASP 31 H 0.04 0.15 0.15 -0.55 8.40 8.20 2l0aA17 ASP 31 HA 0.05 0.19 0.39 -0.75 4.63 4.50 2l0aA17 ASP 31 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 2l0aA17 ASP 31 HB3 0.03 0.07 0.12 -0.04 2.70 2.88 2l0aA17 ASN 32 H 0.08 -0.08 -0.26 -0.55 8.53 7.72 2l0aA17 ASN 32 HA 0.08 0.20 0.54 -0.75 4.76 4.83 2l0aA17 ASN 32 HB2 0.05 -0.00 0.06 -0.04 2.88 2.95 2l0aA17 ASN 32 HB3 0.09 -0.05 0.02 -0.04 2.79 2.81 2l0aA17 ASN 32 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 2l0aA17 ASN 32 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 2l0aA17 GLU 33 H 0.16 0.01 -0.25 -0.55 8.60 7.97 2l0aA17 GLU 33 HA 0.30 -0.06 0.76 -0.75 4.29 4.53 2l0aA17 GLU 33 HB2 0.25 -0.02 0.03 -0.04 2.09 2.31 2l0aA17 GLU 33 HB3 0.53 0.13 0.08 -0.04 1.99 2.68 2l0aA17 GLU 33 HG2 0.39 0.01 0.01 -0.04 2.34 2.72 2l0aA17 GLU 33 HG3 0.33 0.01 -0.03 -0.04 2.34 2.61 2l0aA17 LEU 34 H 0.49 0.62 0.15 -0.55 8.37 9.08 2l0aA17 LEU 34 HA 0.27 0.19 0.53 -0.75 4.35 4.58 2l0aA17 LEU 34 HB2 0.39 -0.03 -0.32 -0.04 1.64 1.63 2l0aA17 LEU 34 HB3 0.70 -0.03 -0.16 -0.04 1.64 2.11 2l0aA17 LEU 34 HG 0.14 -0.05 -0.63 -0.04 1.64 1.06 2l0aA17 LEU 34 HD13 -0.13 0.06 -0.17 -0.04 0.93 0.65 2l0aA17 LEU 34 HD23 0.20 -0.03 -0.37 -0.04 0.89 0.64 2l0aA17 THR 35 H 0.22 0.24 0.05 -0.55 8.28 8.24 2l0aA17 THR 35 HA 0.06 0.16 0.87 -0.75 4.39 4.72 2l0aA17 THR 35 HB 0.08 0.06 0.17 -0.04 4.32 4.59 2l0aA17 THR 35 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 2l0aA17 PHE 36 H -0.13 0.74 0.37 -0.55 8.34 8.77 2l0aA17 PHE 36 HA 0.04 0.06 0.49 -0.75 4.62 4.45 2l0aA17 PHE 36 HB2 0.06 -0.04 0.07 -0.04 3.15 3.20 2l0aA17 PHE 36 HB3 0.06 0.08 -0.17 -0.04 3.06 2.99 2l0aA17 PHE 36 HD2 0.13 0.02 -0.49 -0.04 7.28 6.89 2l0aA17 PHE 36 HE2 0.19 -0.01 -0.15 -0.04 7.38 7.36 2l0aA17 PHE 36 HZ -0.16 -0.05 -0.15 -0.04 7.32 6.93 2l0aA17 LYS 37 H 0.19 0.12 0.12 -0.55 8.42 8.29 2l0aA17 LYS 37 HA -0.05 0.04 0.72 -0.75 4.32 4.29 2l0aA17 LYS 37 HB2 0.06 0.09 0.02 -0.04 1.87 1.99 2l0aA17 LYS 37 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 2l0aA17 LYS 37 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.41 2l0aA17 LYS 37 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 2l0aA17 LYS 37 HD2 -0.05 0.01 -0.39 -0.04 1.69 1.22 2l0aA17 LYS 37 HD3 -0.02 0.04 -0.15 -0.04 1.68 1.51 2l0aA17 LYS 37 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2l0aA17 LYS 37 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 2l0aA17 ALA 38 H 0.02 0.04 0.01 -0.55 8.40 7.93 2l0aA17 ALA 38 HA 0.11 0.12 0.18 -0.75 4.34 3.99 2l0aA17 ALA 38 HB3 0.03 -0.01 -0.23 -0.04 1.41 1.16 2l0aA17 GLY 39 H 0.08 0.78 0.28 -0.55 8.43 9.02 2l0aA17 GLY 39 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 2l0aA17 GLY 39 HA3 0.04 0.13 0.73 -0.51 4.01 4.40 2l0aA17 GLU 40 H 0.15 0.22 -0.17 -0.55 8.60 8.26 2l0aA17 GLU 40 HA 0.05 0.06 0.42 -0.75 4.29 4.05 2l0aA17 GLU 40 HB2 0.27 0.02 0.03 -0.04 2.09 2.36 2l0aA17 GLU 40 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.86 2l0aA17 GLU 40 HG2 0.19 0.20 -0.07 -0.04 2.34 2.61 2l0aA17 GLU 40 HG3 0.24 -0.09 0.01 -0.04 2.34 2.46 2l0aA17 ILE 41 H -0.01 0.12 0.18 -0.55 8.25 8.00 2l0aA17 ILE 41 HA -0.02 0.17 0.93 -0.75 4.18 4.51 2l0aA17 ILE 41 HB 0.00 -0.05 0.19 -0.04 1.89 1.99 2l0aA17 ILE 41 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 2l0aA17 ILE 41 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 2l0aA17 ILE 41 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.70 2l0aA17 ILE 41 HD13 0.00 0.02 -0.08 -0.04 0.88 0.78 2l0aA17 ILE 42 H -0.07 0.72 0.33 -0.55 8.25 8.67 2l0aA17 ILE 42 HA -0.22 0.13 0.79 -0.75 4.18 4.13 2l0aA17 ILE 42 HB -0.22 0.03 0.05 -0.04 1.89 1.70 2l0aA17 ILE 42 HG12 -0.69 -0.00 -0.18 -0.04 1.49 0.57 2l0aA17 ILE 42 HG13 -0.69 -0.01 -0.30 -0.04 1.21 0.17 2l0aA17 ILE 42 HG23 -0.53 -0.01 -0.32 -0.04 0.93 0.02 2l0aA17 ILE 42 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.62 2l0aA17 THR 43 H -0.10 0.39 0.17 -0.55 8.28 8.18 2l0aA17 THR 43 HA -0.03 0.22 0.95 -0.75 4.39 4.77 2l0aA17 THR 43 HB -0.06 0.09 0.26 -0.04 4.32 4.57 2l0aA17 THR 43 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 2l0aA17 VAL 44 H -0.00 0.44 0.14 -0.55 8.24 8.27 2l0aA17 VAL 44 HA 0.13 0.02 0.61 -0.75 4.13 4.14 2l0aA17 VAL 44 HB 0.32 -0.03 -0.14 -0.04 2.12 2.22 2l0aA17 VAL 44 HG13 -0.28 0.05 0.01 -0.04 0.97 0.71 2l0aA17 VAL 44 HG23 -0.21 -0.02 -0.38 -0.04 0.95 0.30 2l0aA17 LEU 45 H 0.03 0.42 0.47 -0.55 8.37 8.75 2l0aA17 LEU 45 HA -0.03 0.14 0.67 -0.75 4.35 4.38 2l0aA17 LEU 45 HB2 0.01 -0.00 0.10 -0.04 1.64 1.70 2l0aA17 LEU 45 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 2l0aA17 LEU 45 HG -0.00 -0.00 0.08 -0.04 1.64 1.68 2l0aA17 LEU 45 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 2l0aA17 LEU 45 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2l0aA17 ASP 46 H -0.00 0.42 0.15 -0.55 8.40 8.42 2l0aA17 ASP 46 HA -0.05 0.20 0.98 -0.75 4.63 5.01 2l0aA17 ASP 46 HB2 0.01 0.07 0.00 -0.04 2.71 2.74 2l0aA17 ASP 46 HB3 0.04 -0.07 0.27 -0.04 2.70 2.90 2l0aA17 ASP 47 H -0.15 0.31 -0.05 -0.55 8.40 7.95 2l0aA17 ASP 47 HA -0.40 0.20 0.75 -0.75 4.63 4.42 2l0aA17 ASP 47 HB2 -0.93 0.03 0.04 -0.04 2.71 1.80 2l0aA17 ASP 47 HB3 -0.82 -0.02 -0.14 -0.04 2.70 1.68 2l0aA17 SER 48 H -0.03 0.05 -0.21 -0.55 8.46 7.72 2l0aA17 SER 48 HA -0.01 0.06 0.30 -0.75 4.49 4.09 2l0aA17 SER 48 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2l0aA17 SER 48 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 2l0aA17 ASP 49 H 0.12 0.12 -0.14 -0.55 8.40 7.95 2l0aA17 ASP 49 HA 0.12 0.26 0.88 -0.75 4.63 5.13 2l0aA17 ASP 49 HB2 0.24 0.00 0.11 -0.04 2.71 3.03 2l0aA17 ASP 49 HB3 0.19 -0.02 0.02 -0.04 2.70 2.85 2l0aA17 PRO 50 HA 0.51 0.10 0.19 -0.51 4.44 4.74 2l0aA17 PRO 50 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 2l0aA17 PRO 50 HB3 0.13 0.04 0.08 -0.04 2.02 2.23 2l0aA17 PRO 50 HG2 0.07 0.02 0.07 -0.04 2.03 2.16 2l0aA17 PRO 50 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 2l0aA17 PRO 50 HD2 0.10 0.04 0.18 -0.04 3.68 3.96 2l0aA17 PRO 50 HD3 0.11 0.35 0.29 -0.04 3.65 4.36 2l0aA17 ASN 51 H 0.11 0.02 -0.69 -0.55 8.53 7.42 2l0aA17 ASN 51 HA -0.33 0.21 0.66 -0.75 4.76 4.54 2l0aA17 ASN 51 HB2 0.06 -0.03 -0.02 -0.04 2.88 2.84 2l0aA17 ASN 51 HB3 -0.39 0.01 0.09 -0.04 2.79 2.45 2l0aA17 ASN 51 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.93 2l0aA17 ASN 51 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.65 2l0aA17 TRP 52 H 0.22 0.58 -0.23 -0.55 7.97 7.99 2l0aA17 TRP 52 HA -0.06 0.06 0.75 -0.75 4.62 4.61 2l0aA17 TRP 52 HB2 0.04 -0.04 0.08 -0.04 3.23 3.27 2l0aA17 TRP 52 HB3 0.02 -0.02 0.00 -0.04 3.23 3.20 2l0aA17 TRP 52 HD1 0.01 -0.08 -0.21 -0.04 7.22 6.89 2l0aA17 TRP 52 HE1 -0.00 -0.01 -0.07 -0.04 10.20 10.08 2l0aA17 TRP 52 HE3 0.01 -0.04 0.01 -0.04 7.59 7.53 2l0aA17 TRP 52 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 2l0aA17 TRP 52 HZ3 0.04 -0.07 -0.01 -0.04 7.13 7.05 2l0aA17 TRP 52 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.14 2l0aA17 TRP 53 H -0.09 0.10 -0.07 -0.55 7.97 7.36 2l0aA17 TRP 53 HA -0.11 0.36 0.90 -0.75 4.62 5.02 2l0aA17 TRP 53 HB2 -1.07 -0.05 -0.01 -0.04 3.23 2.07 2l0aA17 TRP 53 HB3 -0.51 -0.01 -0.13 -0.04 3.23 2.55 2l0aA17 TRP 53 HD1 -0.10 0.03 -0.61 -0.04 7.22 6.49 2l0aA17 TRP 53 HE1 -0.07 -0.03 -0.14 -0.04 10.20 9.91 2l0aA17 TRP 53 HE3 -0.02 -0.05 -0.13 -0.04 7.59 7.35 2l0aA17 TRP 53 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.32 2l0aA17 TRP 53 HZ3 0.04 -0.03 -0.14 -0.04 7.13 6.96 2l0aA17 TRP 53 HH2 -0.02 -0.00 -0.08 -0.04 7.19 7.04 2l0aA17 LYS 54 H 0.09 0.65 0.27 -0.55 8.42 8.87 2l0aA17 LYS 54 HA 0.24 0.26 0.93 -0.75 4.32 4.99 2l0aA17 LYS 54 HB2 0.12 0.01 -0.04 -0.04 1.87 1.92 2l0aA17 LYS 54 HB3 0.08 -0.10 0.20 -0.04 1.79 1.93 2l0aA17 LYS 54 HG2 0.10 -0.01 -0.27 -0.04 1.46 1.24 2l0aA17 LYS 54 HG3 0.13 0.01 -0.17 -0.04 1.46 1.40 2l0aA17 LYS 54 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 2l0aA17 LYS 54 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 2l0aA17 LYS 54 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 2l0aA17 LYS 54 HE3 0.06 0.04 -0.10 -0.04 2.99 2.94 2l0aA17 GLY 55 H 0.42 0.72 0.29 -0.55 8.43 9.31 2l0aA17 GLY 55 HA2 0.15 0.08 1.07 -0.51 4.01 4.80 2l0aA17 GLY 55 HA3 0.24 -0.01 0.11 -0.51 4.01 3.84 2l0aA17 GLU 56 H -0.01 0.67 0.37 -0.55 8.60 9.09 2l0aA17 GLU 56 HA -0.04 0.14 1.08 -0.75 4.29 4.72 2l0aA17 GLU 56 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.07 2l0aA17 GLU 56 HB3 -0.05 0.02 0.20 -0.04 1.99 2.11 2l0aA17 GLU 56 HG2 -0.13 0.00 -0.24 -0.04 2.34 1.93 2l0aA17 GLU 56 HG3 -0.08 0.02 0.02 -0.04 2.34 2.27 2l0aA17 THR 57 H -0.10 0.58 0.30 -0.55 8.28 8.50 2l0aA17 THR 57 HA -0.18 0.21 0.89 -0.75 4.39 4.56 2l0aA17 THR 57 HB -0.15 -0.11 0.22 -0.04 4.32 4.24 2l0aA17 THR 57 HG23 -0.39 0.03 -0.20 -0.04 1.22 0.61 2l0aA17 HIS 58 H 0.01 0.18 0.20 -0.55 8.41 8.26 2l0aA17 HIS 58 HA -0.02 0.19 0.68 -0.75 4.63 4.73 2l0aA17 HIS 58 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.28 2l0aA17 HIS 58 HB3 -0.01 0.04 0.12 -0.04 3.20 3.30 2l0aA17 HIS 58 HD2 -0.04 0.00 0.08 -0.04 6.97 6.97 2l0aA17 HIS 58 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2l0aA17 GLN 59 H 0.00 -0.04 -0.07 -0.55 8.47 7.81 2l0aA17 GLN 59 HA 0.05 0.15 0.72 -0.75 4.36 4.53 2l0aA17 GLN 59 HB2 0.06 -0.06 0.10 -0.04 2.15 2.21 2l0aA17 GLN 59 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2l0aA17 GLN 59 HG2 0.19 -0.04 0.17 -0.04 2.40 2.67 2l0aA17 GLN 59 HG3 0.11 0.09 -0.06 -0.04 2.39 2.49 2l0aA17 GLN 59 HE21 0.08 0.09 0.07 -0.04 6.97 7.16 2l0aA17 GLN 59 HE22 0.05 -0.04 0.05 -0.04 7.69 7.71 2l0aA17 GLY 60 H -0.03 0.00 -0.16 -0.55 8.43 7.69 2l0aA17 GLY 60 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 2l0aA17 GLY 60 HA3 0.05 0.12 0.43 -0.51 4.01 4.09 2l0aA17 ILE 61 H 0.03 0.24 0.17 -0.55 8.25 8.14 2l0aA17 ILE 61 HA 0.02 0.26 1.12 -0.75 4.18 4.83 2l0aA17 ILE 61 HB 0.02 0.00 0.13 -0.04 1.89 2.00 2l0aA17 ILE 61 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.40 2l0aA17 ILE 61 HG13 -0.02 -0.06 -0.19 -0.04 1.21 0.90 2l0aA17 ILE 61 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 2l0aA17 ILE 61 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2l0aA17 GLY 62 H 0.13 0.56 0.29 -0.55 8.43 8.86 2l0aA17 GLY 62 HA2 0.14 0.07 0.38 -0.51 4.01 4.09 2l0aA17 GLY 62 HA3 0.20 0.14 0.24 -0.51 4.01 4.08 2l0aA17 LEU 63 H 0.25 0.49 0.39 -0.55 8.37 8.96 2l0aA17 LEU 63 HA 0.28 0.33 0.87 -0.75 4.35 5.07 2l0aA17 LEU 63 HB2 0.32 -0.11 0.03 -0.04 1.64 1.83 2l0aA17 LEU 63 HB3 0.34 -0.01 0.06 -0.04 1.64 1.99 2l0aA17 LEU 63 HG 0.19 0.06 -0.05 -0.04 1.64 1.80 2l0aA17 LEU 63 HD13 0.27 -0.02 -0.07 -0.04 0.93 1.07 2l0aA17 LEU 63 HD23 0.21 -0.00 -0.25 -0.04 0.89 0.81 2l0aA17 PHE 64 H -0.07 0.54 0.20 -0.55 8.34 8.46 2l0aA17 PHE 64 HA -0.13 0.10 0.55 -0.75 4.62 4.39 2l0aA17 PHE 64 HB2 -0.08 -0.08 0.11 -0.04 3.15 3.07 2l0aA17 PHE 64 HB3 0.34 0.14 -0.06 -0.04 3.06 3.44 2l0aA17 PHE 64 HD2 -0.16 -0.03 -0.11 -0.04 7.28 6.94 2l0aA17 PHE 64 HE2 0.15 -0.02 -0.24 -0.04 7.38 7.23 2l0aA17 PHE 64 HZ 0.28 0.01 -0.23 -0.04 7.32 7.33 2l0aA17 PRO 65 HA -0.57 0.08 0.30 -0.51 4.44 3.74 2l0aA17 PRO 65 HB2 -0.93 0.14 0.17 -0.04 2.28 1.62 2l0aA17 PRO 65 HB3 -0.77 0.02 0.24 -0.04 2.02 1.47 2l0aA17 PRO 65 HG2 -0.33 0.05 -0.03 -0.04 2.03 1.68 2l0aA17 PRO 65 HG3 -0.37 0.03 0.05 -0.04 2.03 1.70 2l0aA17 PRO 65 HD2 -0.05 0.10 0.02 -0.04 3.68 3.71 2l0aA17 PRO 65 HD3 0.08 0.05 -0.04 -0.04 3.65 3.70 2l0aA17 SER 66 H -0.26 0.04 -0.52 -0.55 8.46 7.17 2l0aA17 SER 66 HA -0.15 0.16 0.49 -0.75 4.49 4.23 2l0aA17 SER 66 HB2 0.11 -0.05 -0.05 -0.04 3.95 3.92 2l0aA17 SER 66 HB3 0.06 0.05 0.04 -0.04 3.93 4.04 2l0aA17 ASN 67 H -0.34 0.21 -0.28 -0.55 8.53 7.57 2l0aA17 ASN 67 HA -0.48 0.03 0.25 -0.75 4.76 3.81 2l0aA17 ASN 67 HB2 -0.20 0.21 -0.10 -0.04 2.88 2.75 2l0aA17 ASN 67 HB3 -0.29 -0.02 0.17 -0.04 2.79 2.61 2l0aA17 ASN 67 HD21 -0.25 -0.03 -0.07 -0.04 7.03 6.64 2l0aA17 ASN 67 HD22 -0.37 0.02 -0.00 -0.04 7.74 7.35 2l0aA17 PHE 68 H -0.27 0.02 -0.30 -0.55 8.34 7.24 2l0aA17 PHE 68 HA 0.25 0.18 0.38 -0.75 4.62 4.68 2l0aA17 PHE 68 HB2 0.33 -0.10 0.10 -0.04 3.15 3.44 2l0aA17 PHE 68 HB3 0.08 0.07 -0.08 -0.04 3.06 3.09 2l0aA17 PHE 68 HD2 -0.09 -0.10 -0.13 -0.04 7.28 6.93 2l0aA17 PHE 68 HE2 -0.53 -0.05 -0.09 -0.04 7.38 6.67 2l0aA17 PHE 68 HZ -0.29 0.06 -0.06 -0.04 7.32 6.99 2l0aA17 VAL 69 H -0.19 0.21 -0.84 -0.55 8.24 6.87 2l0aA17 VAL 69 HA -0.02 0.11 0.98 -0.75 4.13 4.45 2l0aA17 VAL 69 HB 0.03 0.03 -0.19 -0.04 2.12 1.94 2l0aA17 VAL 69 HG13 -0.39 -0.04 -0.33 -0.04 0.97 0.17 2l0aA17 VAL 69 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.76 2l0aA17 THR 70 H 0.01 0.65 0.34 -0.55 8.28 8.73 2l0aA17 THR 70 HA 0.03 0.22 0.87 -0.75 4.39 4.75 2l0aA17 THR 70 HB -0.02 0.06 -0.10 -0.04 4.32 4.22 2l0aA17 THR 70 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2l0aA17 ALA 71 H 0.04 0.22 0.09 -0.55 8.40 8.20 2l0aA17 ALA 71 HA 0.04 0.17 1.02 -0.75 4.34 4.82 2l0aA17 ALA 71 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 2l0aA17 ASP 72 H 0.02 0.23 0.00 -0.55 8.40 8.10 2l0aA17 ASP 72 HA 0.01 0.26 0.75 -0.75 4.63 4.89 2l0aA17 ASP 72 HB2 0.00 0.01 0.02 -0.04 2.71 2.71 2l0aA17 ASP 72 HB3 0.00 0.04 0.04 -0.04 2.70 2.74