============================================================================= 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 -39.677 -9.405 -15.030 -99.200 -91.000 HIS 4 0.900 -38.374 -9.617 -8.732 -99.200 -91.000 HIS 5 0.900 -33.376 -9.189 -15.666 -99.200 -91.000 HIS 6 0.900 -31.103 -10.591 -7.804 -99.200 -91.000 HIS 7 0.900 -26.124 -9.352 -9.610 -99.200 -91.000 HIS 8 0.900 -25.684 0.648 -9.954 -99.200 -91.000 HIS 10 0.900 -23.198 -0.681 -15.388 -99.200 -91.000 HIS 13 0.900 -14.393 -7.135 -11.367 -99.200 -91.000 HIS 15 0.900 -9.545 -12.335 -11.516 -99.200 -91.000 TYR 24 0.840 8.027 -0.267 9.015 -99.200 -91.000 PHE 26 1.000 6.414 5.438 0.786 -99.200 -91.000 PHE 36 1.000 -0.740 2.175 2.431 -99.200 -91.000 TRP 52 1.040 6.670 -4.237 -9.849 -99.200 -91.000 TRP6 52 1.020 6.882 -1.906 -9.545 -99.200 -91.000 TRP 53 1.040 2.313 -7.385 -3.030 -99.200 -91.000 TRP6 53 1.020 1.128 -8.313 -1.215 -99.200 -91.000 HIS 58 0.900 -11.132 7.886 3.560 -99.200 -91.000 PHE 64 1.000 0.387 -2.274 -1.206 -99.200 -91.000 PHE 68 1.000 4.540 1.467 2.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA11 MET 1 HA -0.02 -0.14 0.20 -0.75 4.52 3.80 2l0aA11 MET 1 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 2l0aA11 MET 1 HB3 -0.02 0.01 0.04 -0.04 2.03 2.02 2l0aA11 MET 1 HG2 -0.00 0.01 -0.31 -0.04 2.63 2.29 2l0aA11 MET 1 HG3 0.00 -0.05 -0.02 -0.04 2.56 2.45 2l0aA11 MET 1 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 2l0aA11 GLY 2 H -0.02 0.02 0.02 -0.55 8.43 7.90 2l0aA11 GLY 2 HA2 0.02 -0.09 0.37 -0.51 4.01 3.81 2l0aA11 GLY 2 HA3 -0.02 0.14 0.36 -0.51 4.01 3.98 2l0aA11 HIS 3 H 0.15 0.08 0.13 -0.55 8.41 8.22 2l0aA11 HIS 3 HA -0.02 0.16 0.55 -0.75 4.63 4.57 2l0aA11 HIS 3 HB2 0.03 -0.01 0.11 -0.04 3.26 3.35 2l0aA11 HIS 3 HB3 0.05 -0.03 0.07 -0.04 3.20 3.24 2l0aA11 HIS 3 HD2 0.05 0.01 0.03 -0.04 6.97 7.02 2l0aA11 HIS 3 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 2l0aA11 HIS 4 H 0.25 -0.02 -0.11 -0.55 8.41 7.99 2l0aA11 HIS 4 HA 0.02 0.08 0.51 -0.75 4.63 4.48 2l0aA11 HIS 4 HB2 0.11 -0.00 0.16 -0.04 3.26 3.49 2l0aA11 HIS 4 HB3 0.14 0.02 0.03 -0.04 3.20 3.35 2l0aA11 HIS 4 HD2 0.10 -0.11 0.04 -0.04 6.97 6.96 2l0aA11 HIS 4 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 2l0aA11 HIS 5 H 0.05 0.29 0.14 -0.55 8.41 8.33 2l0aA11 HIS 5 HA -0.16 0.21 0.52 -0.75 4.63 4.44 2l0aA11 HIS 5 HB2 -0.09 -0.05 0.21 -0.04 3.26 3.29 2l0aA11 HIS 5 HB3 -0.06 0.01 0.12 -0.04 3.20 3.23 2l0aA11 HIS 5 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.82 2l0aA11 HIS 5 HE1 -0.17 -0.11 0.04 -0.04 7.75 7.47 2l0aA11 HIS 6 H -0.55 0.55 -0.04 -0.55 8.41 7.82 2l0aA11 HIS 6 HA -0.00 0.07 0.41 -0.75 4.63 4.35 2l0aA11 HIS 6 HB2 -0.11 -0.04 0.11 -0.04 3.26 3.18 2l0aA11 HIS 6 HB3 -0.01 -0.04 -0.01 -0.04 3.20 3.10 2l0aA11 HIS 6 HD2 0.01 -0.07 0.06 -0.04 6.97 6.92 2l0aA11 HIS 6 HE1 -0.04 -0.03 0.03 -0.04 7.75 7.67 2l0aA11 HIS 7 H 0.07 0.58 -0.05 -0.55 8.41 8.46 2l0aA11 HIS 7 HA 0.06 -0.03 0.46 -0.75 4.63 4.37 2l0aA11 HIS 7 HB2 -0.02 0.02 -0.09 -0.04 3.26 3.13 2l0aA11 HIS 7 HB3 -0.02 0.09 -0.03 -0.04 3.20 3.20 2l0aA11 HIS 7 HD2 -0.12 -0.02 -0.21 -0.04 6.97 6.58 2l0aA11 HIS 7 HE1 0.04 -0.07 0.01 -0.04 7.75 7.69 2l0aA11 HIS 8 H 0.15 0.10 0.08 -0.55 8.41 8.19 2l0aA11 HIS 8 HA -0.08 0.17 0.66 -0.75 4.63 4.63 2l0aA11 HIS 8 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 2l0aA11 HIS 8 HB3 -0.00 -0.04 0.05 -0.04 3.20 3.17 2l0aA11 HIS 8 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2l0aA11 HIS 8 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.74 2l0aA11 SER 9 H 0.11 -0.04 -0.05 -0.55 8.46 7.94 2l0aA11 SER 9 HA 0.00 0.02 0.54 -0.75 4.49 4.29 2l0aA11 SER 9 HB2 0.08 -0.02 0.08 -0.04 3.95 4.06 2l0aA11 SER 9 HB3 0.05 0.01 0.00 -0.04 3.93 3.95 2l0aA11 HIS 10 H 0.09 0.06 0.18 -0.55 8.41 8.19 2l0aA11 HIS 10 HA -0.04 0.18 0.34 -0.75 4.63 4.36 2l0aA11 HIS 10 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.28 2l0aA11 HIS 10 HB3 -0.02 -0.00 0.04 -0.04 3.20 3.17 2l0aA11 HIS 10 HD2 -0.06 -0.01 0.02 -0.04 6.97 6.87 2l0aA11 HIS 10 HE1 -0.15 -0.04 0.04 -0.04 7.75 7.56 2l0aA11 MET 11 H 0.10 0.07 0.01 -0.55 8.47 8.10 2l0aA11 MET 11 HA 0.01 0.19 0.69 -0.75 4.52 4.66 2l0aA11 MET 11 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 2l0aA11 MET 11 HB3 0.05 0.06 -0.15 -0.04 2.03 1.96 2l0aA11 MET 11 HG2 0.09 -0.09 -0.05 -0.04 2.63 2.54 2l0aA11 MET 11 HG3 0.15 0.03 -0.24 -0.04 2.56 2.45 2l0aA11 MET 11 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2l0aA11 ASN 12 H -0.00 0.16 0.12 -0.55 8.53 8.26 2l0aA11 ASN 12 HA -0.12 0.14 0.67 -0.75 4.76 4.69 2l0aA11 ASN 12 HB2 -0.10 -0.05 0.02 -0.04 2.88 2.71 2l0aA11 ASN 12 HB3 -0.11 0.06 -0.01 -0.04 2.79 2.69 2l0aA11 ASN 12 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.88 2l0aA11 ASN 12 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 2l0aA11 HIS 13 H -0.33 0.16 -0.01 -0.55 8.41 7.68 2l0aA11 HIS 13 HA -0.07 0.08 0.36 -0.75 4.63 4.24 2l0aA11 HIS 13 HB2 0.06 0.01 0.06 -0.04 3.26 3.35 2l0aA11 HIS 13 HB3 0.02 0.14 0.04 -0.04 3.20 3.35 2l0aA11 HIS 13 HD2 0.02 0.06 -0.34 -0.04 6.97 6.67 2l0aA11 HIS 13 HE1 0.04 0.01 0.03 -0.04 7.75 7.79 2l0aA11 GLN 14 H -0.15 0.16 -0.01 -0.55 8.47 7.93 2l0aA11 GLN 14 HA -0.13 0.05 0.37 -0.75 4.36 3.90 2l0aA11 GLN 14 HB2 -0.10 0.03 0.09 -0.04 2.15 2.12 2l0aA11 GLN 14 HB3 -0.11 -0.00 0.09 -0.04 2.02 1.96 2l0aA11 GLN 14 HG2 -0.24 0.03 0.18 -0.04 2.40 2.33 2l0aA11 GLN 14 HG3 -0.10 0.03 0.07 -0.04 2.39 2.35 2l0aA11 GLN 14 HE21 -0.07 0.02 0.02 -0.04 6.97 6.90 2l0aA11 GLN 14 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 2l0aA11 HIS 15 H 0.02 0.46 0.33 -0.55 8.41 8.67 2l0aA11 HIS 15 HA 0.01 0.05 0.53 -0.75 4.63 4.47 2l0aA11 HIS 15 HB2 0.08 0.02 0.09 -0.04 3.26 3.42 2l0aA11 HIS 15 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 2l0aA11 HIS 15 HD2 0.00 -0.02 0.12 -0.04 6.97 7.03 2l0aA11 HIS 15 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 2l0aA11 GLU 16 H 0.07 0.13 0.04 -0.55 8.60 8.29 2l0aA11 GLU 16 HA 0.05 0.04 0.46 -0.75 4.29 4.09 2l0aA11 GLU 16 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2l0aA11 GLU 16 HB3 0.02 0.05 -0.00 -0.04 1.99 2.02 2l0aA11 GLU 16 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2l0aA11 GLU 16 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2l0aA11 ALA 17 H 0.05 0.11 0.23 -0.55 8.40 8.24 2l0aA11 ALA 17 HA 0.02 0.15 0.68 -0.75 4.34 4.43 2l0aA11 ALA 17 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 2l0aA11 ARG 18 H 0.00 0.19 0.21 -0.55 8.46 8.31 2l0aA11 ARG 18 HA 0.03 0.10 0.56 -0.75 4.34 4.28 2l0aA11 ARG 18 HB2 0.05 0.01 0.09 -0.04 1.90 2.00 2l0aA11 ARG 18 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 2l0aA11 ARG 18 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 2l0aA11 ARG 18 HG3 0.11 -0.02 -0.30 -0.04 1.67 1.43 2l0aA11 ARG 18 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2l0aA11 ARG 18 HD3 0.08 0.01 -0.05 -0.04 3.22 3.22 2l0aA11 LYS 19 H 0.05 0.16 0.19 -0.55 8.42 8.26 2l0aA11 LYS 19 HA 0.05 0.36 1.11 -0.75 4.32 5.09 2l0aA11 LYS 19 HB2 0.02 -0.02 0.10 -0.04 1.87 1.92 2l0aA11 LYS 19 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 2l0aA11 LYS 19 HG2 0.03 0.01 -0.19 -0.04 1.46 1.26 2l0aA11 LYS 19 HG3 0.03 0.02 -0.18 -0.04 1.46 1.28 2l0aA11 LYS 19 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 2l0aA11 LYS 19 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2l0aA11 LYS 19 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2l0aA11 LYS 19 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 2l0aA11 VAL 20 H 0.03 0.63 0.33 -0.55 8.24 8.68 2l0aA11 VAL 20 HA 0.04 0.09 0.95 -0.75 4.13 4.45 2l0aA11 VAL 20 HB 0.04 0.22 0.10 -0.04 2.12 2.44 2l0aA11 VAL 20 HG13 0.24 -0.02 -0.26 -0.04 0.97 0.89 2l0aA11 VAL 20 HG23 0.06 0.01 -0.14 -0.04 0.95 0.83 2l0aA11 ARG 21 H -0.02 0.68 0.38 -0.55 8.46 8.95 2l0aA11 ARG 21 HA -0.10 0.33 1.09 -0.75 4.34 4.91 2l0aA11 ARG 21 HB2 -0.04 0.00 -0.09 -0.04 1.90 1.73 2l0aA11 ARG 21 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.69 2l0aA11 ARG 21 HG2 -0.04 0.09 -0.22 -0.04 1.67 1.46 2l0aA11 ARG 21 HG3 -0.05 0.13 -0.16 -0.04 1.67 1.56 2l0aA11 ARG 21 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2l0aA11 ARG 21 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 2l0aA11 ALA 22 H -0.08 0.51 0.19 -0.55 8.40 8.47 2l0aA11 ALA 22 HA 0.10 0.10 0.77 -0.75 4.34 4.55 2l0aA11 ALA 22 HB3 0.22 0.05 -0.07 -0.04 1.41 1.56 2l0aA11 ILE 23 H -0.00 0.64 0.34 -0.55 8.25 8.69 2l0aA11 ILE 23 HA -0.12 0.13 0.86 -0.75 4.18 4.29 2l0aA11 ILE 23 HB -0.42 -0.01 0.08 -0.04 1.89 1.49 2l0aA11 ILE 23 HG12 -0.20 0.01 -0.23 -0.04 1.49 1.03 2l0aA11 ILE 23 HG13 -1.05 0.02 -0.22 -0.04 1.21 -0.08 2l0aA11 ILE 23 HG23 -0.12 0.01 -0.20 -0.04 0.93 0.58 2l0aA11 ILE 23 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.48 2l0aA11 TYR 24 H 0.09 0.27 0.15 -0.55 8.29 8.24 2l0aA11 TYR 24 HA 0.04 0.14 0.86 -0.75 4.56 4.85 2l0aA11 TYR 24 HB2 0.15 -0.04 0.07 -0.04 3.06 3.19 2l0aA11 TYR 24 HB3 0.05 0.07 -0.00 -0.04 2.98 3.05 2l0aA11 TYR 24 HD2 0.08 -0.04 0.05 -0.04 7.15 7.20 2l0aA11 TYR 24 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2l0aA11 ASP 25 H 0.13 0.17 0.12 -0.55 8.40 8.27 2l0aA11 ASP 25 HA 0.02 0.01 0.72 -0.75 4.63 4.62 2l0aA11 ASP 25 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 2l0aA11 ASP 25 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 2l0aA11 PHE 26 H -0.13 0.50 0.31 -0.55 8.34 8.47 2l0aA11 PHE 26 HA -0.25 0.12 0.88 -0.75 4.62 4.61 2l0aA11 PHE 26 HB2 -0.86 0.03 -0.25 -0.04 3.15 2.02 2l0aA11 PHE 26 HB3 -1.25 0.03 0.07 -0.04 3.06 1.87 2l0aA11 PHE 26 HD2 -0.32 0.08 -0.13 -0.04 7.28 6.86 2l0aA11 PHE 26 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.22 2l0aA11 PHE 26 HZ 0.04 -0.12 0.04 -0.04 7.32 7.24 2l0aA11 GLU 27 H -0.72 0.19 0.08 -0.55 8.60 7.61 2l0aA11 GLU 27 HA -0.30 0.11 0.84 -0.75 4.29 4.18 2l0aA11 GLU 27 HB2 -0.35 -0.01 0.06 -0.04 2.09 1.74 2l0aA11 GLU 27 HB3 -0.23 0.09 -0.07 -0.04 1.99 1.74 2l0aA11 GLU 27 HG2 -0.14 0.03 -0.05 -0.04 2.34 2.14 2l0aA11 GLU 27 HG3 -0.15 0.03 -0.08 -0.04 2.34 2.10 2l0aA11 ALA 28 H -0.17 0.13 -0.06 -0.55 8.40 7.75 2l0aA11 ALA 28 HA 0.16 -0.07 0.19 -0.75 4.34 3.87 2l0aA11 ALA 28 HB3 0.06 0.03 -0.21 -0.04 1.41 1.26 2l0aA11 ALA 29 H 0.09 0.05 0.22 -0.55 8.40 8.22 2l0aA11 ALA 29 HA -0.07 0.13 0.51 -0.75 4.34 4.15 2l0aA11 ALA 29 HB3 0.06 -0.01 0.11 -0.04 1.41 1.54 2l0aA11 GLU 30 H 0.13 0.01 0.02 -0.55 8.60 8.22 2l0aA11 GLU 30 HA 0.05 0.28 0.89 -0.75 4.29 4.76 2l0aA11 GLU 30 HB2 0.13 -0.04 0.04 -0.04 2.09 2.18 2l0aA11 GLU 30 HB3 0.09 -0.05 0.09 -0.04 1.99 2.08 2l0aA11 GLU 30 HG2 0.06 0.11 -0.06 -0.04 2.34 2.41 2l0aA11 GLU 30 HG3 0.09 -0.05 -0.15 -0.04 2.34 2.19 2l0aA11 ASP 31 H 0.05 0.17 0.13 -0.55 8.40 8.20 2l0aA11 ASP 31 HA 0.05 0.14 0.26 -0.75 4.63 4.33 2l0aA11 ASP 31 HB2 0.04 -0.05 0.12 -0.04 2.71 2.78 2l0aA11 ASP 31 HB3 0.04 0.06 0.06 -0.04 2.70 2.81 2l0aA11 ASN 32 H 0.09 -0.01 -0.26 -0.55 8.53 7.80 2l0aA11 ASN 32 HA 0.09 0.18 0.50 -0.75 4.76 4.77 2l0aA11 ASN 32 HB2 0.12 -0.04 0.02 -0.04 2.88 2.95 2l0aA11 ASN 32 HB3 0.10 -0.00 0.13 -0.04 2.79 2.97 2l0aA11 ASN 32 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2l0aA11 ASN 32 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2l0aA11 GLU 33 H 0.14 0.38 -0.43 -0.55 8.60 8.15 2l0aA11 GLU 33 HA 0.23 0.17 0.83 -0.75 4.29 4.77 2l0aA11 GLU 33 HB2 0.23 0.05 0.07 -0.04 2.09 2.40 2l0aA11 GLU 33 HB3 0.36 0.04 0.11 -0.04 1.99 2.46 2l0aA11 GLU 33 HG2 0.21 0.05 -0.05 -0.04 2.34 2.51 2l0aA11 GLU 33 HG3 0.20 -0.09 -0.04 -0.04 2.34 2.36 2l0aA11 LEU 34 H 0.29 0.49 0.24 -0.55 8.37 8.84 2l0aA11 LEU 34 HA 0.17 0.24 0.63 -0.75 4.35 4.63 2l0aA11 LEU 34 HB2 0.39 -0.01 -0.47 -0.04 1.64 1.51 2l0aA11 LEU 34 HB3 0.33 -0.05 -0.28 -0.04 1.64 1.60 2l0aA11 LEU 34 HG 0.25 -0.07 -0.74 -0.04 1.64 1.04 2l0aA11 LEU 34 HD13 0.44 0.02 -0.35 -0.04 0.93 0.99 2l0aA11 LEU 34 HD23 0.33 -0.01 -0.47 -0.04 0.89 0.70 2l0aA11 THR 35 H 0.08 0.22 -0.01 -0.55 8.28 8.03 2l0aA11 THR 35 HA -0.11 0.21 0.80 -0.75 4.39 4.53 2l0aA11 THR 35 HB 0.01 0.09 0.18 -0.04 4.32 4.55 2l0aA11 THR 35 HG23 -0.07 0.04 0.00 -0.04 1.22 1.15 2l0aA11 PHE 36 H -0.46 0.38 0.21 -0.55 8.34 7.92 2l0aA11 PHE 36 HA 0.01 0.11 0.41 -0.75 4.62 4.40 2l0aA11 PHE 36 HB2 0.02 -0.05 0.07 -0.04 3.15 3.14 2l0aA11 PHE 36 HB3 0.03 0.04 -0.08 -0.04 3.06 3.01 2l0aA11 PHE 36 HD2 0.04 0.04 -0.46 -0.04 7.28 6.85 2l0aA11 PHE 36 HE2 0.07 -0.01 -0.26 -0.04 7.38 7.13 2l0aA11 PHE 36 HZ -0.40 -0.03 -0.21 -0.04 7.32 6.64 2l0aA11 LYS 37 H 0.22 0.13 0.12 -0.55 8.42 8.33 2l0aA11 LYS 37 HA 0.07 0.11 0.89 -0.75 4.32 4.64 2l0aA11 LYS 37 HB2 0.07 0.05 -0.01 -0.04 1.87 1.93 2l0aA11 LYS 37 HB3 0.04 -0.00 0.08 -0.04 1.79 1.87 2l0aA11 LYS 37 HG2 0.05 -0.04 -0.15 -0.04 1.46 1.27 2l0aA11 LYS 37 HG3 0.03 0.06 -0.06 -0.04 1.46 1.44 2l0aA11 LYS 37 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.56 2l0aA11 LYS 37 HD3 -0.01 0.09 -0.38 -0.04 1.68 1.34 2l0aA11 LYS 37 HE2 -0.07 -0.00 -0.25 -0.04 2.99 2.63 2l0aA11 LYS 37 HE3 -0.02 0.02 -0.23 -0.04 2.99 2.72 2l0aA11 ALA 38 H 0.06 0.06 -0.09 -0.55 8.40 7.89 2l0aA11 ALA 38 HA 0.06 0.09 0.08 -0.75 4.34 3.80 2l0aA11 ALA 38 HB3 0.02 0.01 -0.19 -0.04 1.41 1.21 2l0aA11 GLY 39 H -0.00 0.57 0.24 -0.55 8.43 8.69 2l0aA11 GLY 39 HA2 -0.01 0.01 0.38 -0.51 4.01 3.87 2l0aA11 GLY 39 HA3 -0.00 0.17 0.82 -0.51 4.01 4.49 2l0aA11 GLU 40 H 0.01 0.37 -0.22 -0.55 8.60 8.21 2l0aA11 GLU 40 HA -0.04 0.03 0.44 -0.75 4.29 3.97 2l0aA11 GLU 40 HB2 -0.02 0.18 0.13 -0.04 2.09 2.33 2l0aA11 GLU 40 HB3 -0.16 -0.00 -0.09 -0.04 1.99 1.69 2l0aA11 GLU 40 HG2 0.08 -0.08 0.06 -0.04 2.34 2.36 2l0aA11 GLU 40 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2l0aA11 ILE 41 H -0.07 0.10 0.22 -0.55 8.25 7.95 2l0aA11 ILE 41 HA -0.10 0.33 1.03 -0.75 4.18 4.68 2l0aA11 ILE 41 HB -0.04 -0.07 0.20 -0.04 1.89 1.93 2l0aA11 ILE 41 HG12 -0.04 0.00 0.06 -0.04 1.49 1.47 2l0aA11 ILE 41 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.15 2l0aA11 ILE 41 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 2l0aA11 ILE 41 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.72 2l0aA11 ILE 42 H -0.18 0.68 0.23 -0.55 8.25 8.44 2l0aA11 ILE 42 HA -0.20 0.11 0.67 -0.75 4.18 4.00 2l0aA11 ILE 42 HB -0.30 -0.06 -0.05 -0.04 1.89 1.45 2l0aA11 ILE 42 HG12 -1.64 0.00 -0.24 -0.04 1.49 -0.43 2l0aA11 ILE 42 HG13 -1.10 -0.01 -0.31 -0.04 1.21 -0.26 2l0aA11 ILE 42 HG23 -0.30 -0.00 -0.39 -0.04 0.93 0.20 2l0aA11 ILE 42 HD13 -0.54 0.00 -0.23 -0.04 0.88 0.07 2l0aA11 THR 43 H -0.01 0.34 0.23 -0.55 8.28 8.29 2l0aA11 THR 43 HA 0.06 0.27 0.87 -0.75 4.39 4.83 2l0aA11 THR 43 HB 0.06 0.05 0.27 -0.04 4.32 4.66 2l0aA11 THR 43 HG23 0.06 0.01 -0.18 -0.04 1.22 1.06 2l0aA11 VAL 44 H 0.14 0.66 0.17 -0.55 8.24 8.66 2l0aA11 VAL 44 HA 0.26 -0.00 0.74 -0.75 4.13 4.37 2l0aA11 VAL 44 HB 0.64 -0.03 -0.20 -0.04 2.12 2.49 2l0aA11 VAL 44 HG13 0.12 0.05 -0.02 -0.04 0.97 1.08 2l0aA11 VAL 44 HG23 0.07 -0.05 -0.46 -0.04 0.95 0.47 2l0aA11 LEU 45 H 0.11 0.34 0.49 -0.55 8.37 8.76 2l0aA11 LEU 45 HA 0.03 0.06 0.44 -0.75 4.35 4.13 2l0aA11 LEU 45 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2l0aA11 LEU 45 HB3 0.03 -0.00 0.06 -0.04 1.64 1.68 2l0aA11 LEU 45 HG 0.09 -0.02 0.05 -0.04 1.64 1.71 2l0aA11 LEU 45 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 2l0aA11 LEU 45 HD23 0.07 0.00 -0.06 -0.04 0.89 0.86 2l0aA11 ASP 46 H -0.02 0.50 0.04 -0.55 8.40 8.38 2l0aA11 ASP 46 HA -0.15 0.15 0.73 -0.75 4.63 4.60 2l0aA11 ASP 46 HB2 -0.08 0.11 -0.08 -0.04 2.71 2.62 2l0aA11 ASP 46 HB3 -0.06 -0.05 0.17 -0.04 2.70 2.72 2l0aA11 ASP 47 H -0.35 0.25 -0.00 -0.55 8.40 7.75 2l0aA11 ASP 47 HA -1.30 0.18 0.79 -0.75 4.63 3.54 2l0aA11 ASP 47 HB2 -2.32 0.04 0.08 -0.04 2.71 0.46 2l0aA11 ASP 47 HB3 -1.27 -0.02 -0.08 -0.04 2.70 1.30 2l0aA11 SER 48 H -0.27 0.04 -0.30 -0.55 8.46 7.38 2l0aA11 SER 48 HA -0.15 0.06 0.26 -0.75 4.49 3.90 2l0aA11 SER 48 HB2 -0.06 0.03 0.01 -0.04 3.95 3.89 2l0aA11 SER 48 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.86 2l0aA11 ASP 49 H 0.00 0.13 0.00 -0.55 8.40 7.99 2l0aA11 ASP 49 HA 0.08 0.20 0.68 -0.75 4.63 4.84 2l0aA11 ASP 49 HB2 0.29 0.05 0.16 -0.04 2.71 3.17 2l0aA11 ASP 49 HB3 0.21 -0.11 0.03 -0.04 2.70 2.80 2l0aA11 PRO 50 HA 0.51 0.12 0.31 -0.51 4.44 4.87 2l0aA11 PRO 50 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 2l0aA11 PRO 50 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 2l0aA11 PRO 50 HG2 0.06 0.02 0.09 -0.04 2.03 2.15 2l0aA11 PRO 50 HG3 0.12 0.10 0.10 -0.04 2.03 2.30 2l0aA11 PRO 50 HD2 0.08 0.02 0.22 -0.04 3.68 3.96 2l0aA11 PRO 50 HD3 0.09 0.35 0.33 -0.04 3.65 4.37 2l0aA11 ASN 51 H 0.03 0.02 -0.48 -0.55 8.53 7.55 2l0aA11 ASN 51 HA -0.32 0.23 0.68 -0.75 4.76 4.58 2l0aA11 ASN 51 HB2 -0.29 -0.03 -0.03 -0.04 2.88 2.49 2l0aA11 ASN 51 HB3 -0.66 0.00 0.06 -0.04 2.79 2.15 2l0aA11 ASN 51 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 2l0aA11 ASN 51 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.65 2l0aA11 TRP 52 H 0.19 0.37 -0.41 -0.55 7.97 7.58 2l0aA11 TRP 52 HA 0.00 0.12 0.85 -0.75 4.62 4.83 2l0aA11 TRP 52 HB2 0.01 -0.08 0.10 -0.04 3.23 3.22 2l0aA11 TRP 52 HB3 -0.01 0.01 -0.01 -0.04 3.23 3.17 2l0aA11 TRP 52 HD1 0.00 -0.04 -0.10 -0.04 7.22 7.04 2l0aA11 TRP 52 HE1 -0.00 0.00 -0.07 -0.04 10.20 10.09 2l0aA11 TRP 52 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.52 2l0aA11 TRP 52 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 2l0aA11 TRP 52 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 2l0aA11 TRP 52 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 2l0aA11 TRP 53 H 0.09 0.14 -0.12 -0.55 7.97 7.53 2l0aA11 TRP 53 HA -0.15 0.35 1.00 -0.75 4.62 5.07 2l0aA11 TRP 53 HB2 -1.08 -0.03 0.02 -0.04 3.23 2.11 2l0aA11 TRP 53 HB3 -0.71 -0.02 -0.11 -0.04 3.23 2.34 2l0aA11 TRP 53 HD1 -0.15 -0.07 -0.61 -0.04 7.22 6.34 2l0aA11 TRP 53 HE1 -0.06 -0.06 -0.24 -0.04 10.20 9.80 2l0aA11 TRP 53 HE3 0.23 -0.05 -0.15 -0.04 7.59 7.58 2l0aA11 TRP 53 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.35 2l0aA11 TRP 53 HZ3 0.11 -0.03 -0.14 -0.04 7.13 7.03 2l0aA11 TRP 53 HH2 0.03 -0.02 -0.08 -0.04 7.19 7.08 2l0aA11 LYS 54 H -0.02 0.67 0.27 -0.55 8.42 8.79 2l0aA11 LYS 54 HA 0.13 0.24 1.01 -0.75 4.32 4.95 2l0aA11 LYS 54 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.85 2l0aA11 LYS 54 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 2l0aA11 LYS 54 HG2 0.08 -0.02 -0.17 -0.04 1.46 1.31 2l0aA11 LYS 54 HG3 0.11 0.10 -0.02 -0.04 1.46 1.60 2l0aA11 LYS 54 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 2l0aA11 LYS 54 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2l0aA11 LYS 54 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 2l0aA11 LYS 54 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 2l0aA11 GLY 55 H 0.34 0.66 0.34 -0.55 8.43 9.23 2l0aA11 GLY 55 HA2 0.20 -0.11 1.09 -0.51 4.01 4.69 2l0aA11 GLY 55 HA3 0.42 0.03 0.21 -0.51 4.01 4.16 2l0aA11 GLU 56 H 0.14 0.76 0.36 -0.55 8.60 9.32 2l0aA11 GLU 56 HA 0.14 0.12 0.98 -0.75 4.29 4.78 2l0aA11 GLU 56 HB2 0.10 -0.00 -0.06 -0.04 2.09 2.08 2l0aA11 GLU 56 HB3 0.09 -0.00 0.12 -0.04 1.99 2.15 2l0aA11 GLU 56 HG2 0.08 0.03 -0.15 -0.04 2.34 2.25 2l0aA11 GLU 56 HG3 0.08 0.00 0.07 -0.04 2.34 2.46 2l0aA11 THR 57 H 0.11 0.65 0.34 -0.55 8.28 8.84 2l0aA11 THR 57 HA 0.05 0.18 0.87 -0.75 4.39 4.74 2l0aA11 THR 57 HB 0.03 -0.08 0.16 -0.04 4.32 4.39 2l0aA11 THR 57 HG23 -0.11 0.00 -0.26 -0.04 1.22 0.82 2l0aA11 HIS 58 H 0.14 0.19 0.20 -0.55 8.41 8.40 2l0aA11 HIS 58 HA 0.04 0.12 0.50 -0.75 4.63 4.54 2l0aA11 HIS 58 HB2 0.02 0.03 0.16 -0.04 3.26 3.42 2l0aA11 HIS 58 HB3 0.02 -0.04 0.14 -0.04 3.20 3.28 2l0aA11 HIS 58 HD2 0.02 0.00 0.06 -0.04 6.97 7.01 2l0aA11 HIS 58 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 2l0aA11 GLN 59 H 0.11 -0.03 -0.23 -0.55 8.47 7.78 2l0aA11 GLN 59 HA -0.04 0.12 0.54 -0.75 4.36 4.22 2l0aA11 GLN 59 HB2 0.18 0.04 0.07 -0.04 2.15 2.41 2l0aA11 GLN 59 HB3 0.09 0.08 0.17 -0.04 2.02 2.32 2l0aA11 GLN 59 HG2 0.14 -0.11 0.06 -0.04 2.40 2.46 2l0aA11 GLN 59 HG3 0.15 -0.08 0.08 -0.04 2.39 2.50 2l0aA11 GLN 59 HE21 0.09 -0.03 0.01 -0.04 6.97 7.00 2l0aA11 GLN 59 HE22 0.10 0.02 -0.01 -0.04 7.69 7.76 2l0aA11 GLY 60 H 0.08 0.12 -0.30 -0.55 8.43 7.79 2l0aA11 GLY 60 HA2 0.04 0.06 0.27 -0.51 4.01 3.88 2l0aA11 GLY 60 HA3 0.08 0.11 0.59 -0.51 4.01 4.29 2l0aA11 ILE 61 H 0.09 0.23 0.22 -0.55 8.25 8.24 2l0aA11 ILE 61 HA 0.15 0.13 1.04 -0.75 4.18 4.74 2l0aA11 ILE 61 HB 0.08 0.01 0.11 -0.04 1.89 2.04 2l0aA11 ILE 61 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 2l0aA11 ILE 61 HG13 0.08 0.01 -0.09 -0.04 1.21 1.17 2l0aA11 ILE 61 HG23 0.09 0.03 0.07 -0.04 0.93 1.08 2l0aA11 ILE 61 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 2l0aA11 GLY 62 H 0.20 0.48 0.27 -0.55 8.43 8.83 2l0aA11 GLY 62 HA2 0.14 0.02 0.22 -0.51 4.01 3.88 2l0aA11 GLY 62 HA3 0.19 0.23 0.41 -0.51 4.01 4.32 2l0aA11 LEU 63 H 0.22 0.62 0.34 -0.55 8.37 9.01 2l0aA11 LEU 63 HA 0.21 0.28 1.00 -0.75 4.35 5.08 2l0aA11 LEU 63 HB2 0.28 -0.01 0.07 -0.04 1.64 1.94 2l0aA11 LEU 63 HB3 0.29 -0.06 0.09 -0.04 1.64 1.92 2l0aA11 LEU 63 HG 0.16 0.06 0.01 -0.04 1.64 1.83 2l0aA11 LEU 63 HD13 0.21 -0.03 -0.03 -0.04 0.93 1.05 2l0aA11 LEU 63 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.81 2l0aA11 PHE 64 H -0.22 0.46 0.16 -0.55 8.34 8.19 2l0aA11 PHE 64 HA -0.04 0.10 0.69 -0.75 4.62 4.61 2l0aA11 PHE 64 HB2 -0.62 -0.11 0.08 -0.04 3.15 2.46 2l0aA11 PHE 64 HB3 0.19 0.11 -0.08 -0.04 3.06 3.24 2l0aA11 PHE 64 HD2 -0.01 -0.04 -0.20 -0.04 7.28 6.99 2l0aA11 PHE 64 HE2 0.14 -0.02 -0.24 -0.04 7.38 7.22 2l0aA11 PHE 64 HZ 0.42 -0.00 -0.27 -0.04 7.32 7.43 2l0aA11 PRO 65 HA -0.40 0.17 0.42 -0.51 4.44 4.12 2l0aA11 PRO 65 HB2 -0.41 -0.02 -0.00 -0.04 2.28 1.81 2l0aA11 PRO 65 HB3 -0.76 0.48 0.24 -0.04 2.02 1.94 2l0aA11 PRO 65 HG2 -0.21 0.01 0.04 -0.04 2.03 1.83 2l0aA11 PRO 65 HG3 -0.22 0.04 0.10 -0.04 2.03 1.91 2l0aA11 PRO 65 HD2 -0.06 0.06 0.10 -0.04 3.68 3.73 2l0aA11 PRO 65 HD3 0.06 0.08 -0.22 -0.04 3.65 3.52 2l0aA11 SER 66 H -0.33 0.07 -0.18 -0.55 8.46 7.48 2l0aA11 SER 66 HA -0.21 0.11 0.30 -0.75 4.49 3.93 2l0aA11 SER 66 HB2 -0.22 -0.06 -0.01 -0.04 3.95 3.62 2l0aA11 SER 66 HB3 -0.06 0.06 0.01 -0.04 3.93 3.89 2l0aA11 ASN 67 H -0.59 0.11 -0.62 -0.55 8.53 6.87 2l0aA11 ASN 67 HA -0.40 0.03 0.24 -0.75 4.76 3.88 2l0aA11 ASN 67 HB2 -0.26 0.11 -0.17 -0.04 2.88 2.52 2l0aA11 ASN 67 HB3 -0.16 0.22 0.08 -0.04 2.79 2.89 2l0aA11 ASN 67 HD21 -0.19 -0.04 0.05 -0.04 7.03 6.81 2l0aA11 ASN 67 HD22 -0.32 0.06 0.04 -0.04 7.74 7.48 2l0aA11 PHE 68 H -1.07 0.03 -0.16 -0.55 8.34 6.59 2l0aA11 PHE 68 HA 0.31 0.24 0.61 -0.75 4.62 5.03 2l0aA11 PHE 68 HB2 0.19 -0.03 0.18 -0.04 3.15 3.45 2l0aA11 PHE 68 HB3 0.10 0.06 -0.06 -0.04 3.06 3.12 2l0aA11 PHE 68 HD2 -0.14 0.01 -0.20 -0.04 7.28 6.91 2l0aA11 PHE 68 HE2 -1.01 -0.02 -0.08 -0.04 7.38 6.23 2l0aA11 PHE 68 HZ -0.34 0.07 0.04 -0.04 7.32 7.05 2l0aA11 VAL 69 H -0.11 0.14 -0.55 -0.55 8.24 7.16 2l0aA11 VAL 69 HA 0.04 0.08 0.99 -0.75 4.13 4.49 2l0aA11 VAL 69 HB -0.06 0.03 -0.09 -0.04 2.12 1.97 2l0aA11 VAL 69 HG13 0.02 -0.03 -0.30 -0.04 0.97 0.62 2l0aA11 VAL 69 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.61 2l0aA11 THR 70 H -0.04 0.67 0.31 -0.55 8.28 8.67 2l0aA11 THR 70 HA -0.06 0.12 0.51 -0.75 4.39 4.20 2l0aA11 THR 70 HB -0.06 0.12 -0.11 -0.04 4.32 4.22 2l0aA11 THR 70 HG23 -0.05 0.00 -0.21 -0.04 1.22 0.92 2l0aA11 ALA 71 H 0.00 0.19 0.13 -0.55 8.40 8.18 2l0aA11 ALA 71 HA 0.05 0.09 0.73 -0.75 4.34 4.46 2l0aA11 ALA 71 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2l0aA11 ASP 72 H 0.02 0.21 0.18 -0.55 8.40 8.26 2l0aA11 ASP 72 HA 0.00 0.22 0.67 -0.75 4.63 4.78 2l0aA11 ASP 72 HB2 -0.00 0.01 0.05 -0.04 2.71 2.73 2l0aA11 ASP 72 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73