============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 2 0.900 5.762 -14.344 -9.875 -99.200 -91.000 PHE 10 1.000 5.295 8.210 -11.393 -99.200 -91.000 TRP 13 1.040 0.285 8.732 -16.597 -99.200 -91.000 TRP6 13 1.020 2.469 9.477 -15.954 -99.200 -91.000 PHE 25 1.000 13.376 10.998 -25.771 -99.200 -91.000 HIS 29 0.900 19.811 3.209 -16.344 -99.200 -91.000 TRP 41 1.040 1.653 11.198 -10.957 -99.200 -91.000 TRP6 41 1.020 0.106 9.754 -12.060 -99.200 -91.000 TYR 52 0.840 -4.458 6.693 -16.627 -99.200 -91.000 TYR 53 0.840 -5.102 7.913 -7.974 -99.200 -91.000 HIS 63 0.900 2.147 -9.761 -8.677 -99.200 -91.000 TYR 67 0.840 0.754 -14.560 -11.783 -99.200 -91.000 TYR 70 0.840 1.403 -19.832 -10.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A30 PRO 1 HA -1.05 0.01 0.20 -0.51 4.44 3.09 1i11A30 PRO 1 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1i11A30 PRO 1 HB3 -0.14 0.01 0.03 -0.04 2.02 1.87 1i11A30 PRO 1 HG2 -0.05 -0.01 0.03 -0.04 2.03 1.96 1i11A30 PRO 1 HG3 -0.07 0.01 0.02 -0.04 2.03 1.95 1i11A30 PRO 1 HD2 -0.09 -0.03 0.01 -0.04 3.68 3.52 1i11A30 PRO 1 HD3 -0.10 0.01 0.01 -0.04 3.65 3.54 1i11A30 HIS 2 H -0.12 0.15 -0.03 -0.55 8.41 7.86 1i11A30 HIS 2 HA 0.15 0.18 0.65 -0.75 4.63 4.85 1i11A30 HIS 2 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.20 1i11A30 HIS 2 HB3 0.09 -0.07 0.08 -0.04 3.20 3.26 1i11A30 HIS 2 HD2 0.19 -0.09 0.11 -0.04 6.97 7.13 1i11A30 HIS 2 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 1i11A30 ILE 3 H -0.48 0.26 -0.02 -0.55 8.25 7.46 1i11A30 ILE 3 HA -0.12 0.19 0.87 -0.75 4.18 4.37 1i11A30 ILE 3 HB -0.12 -0.03 0.22 -0.04 1.89 1.92 1i11A30 ILE 3 HG12 -0.12 0.03 0.04 -0.04 1.49 1.40 1i11A30 ILE 3 HG13 -0.40 0.03 0.11 -0.04 1.21 0.91 1i11A30 ILE 3 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 1i11A30 ILE 3 HD13 -0.06 0.01 0.06 -0.04 0.88 0.84 1i11A30 LYS 4 H -0.07 0.29 -0.34 -0.55 8.42 7.75 1i11A30 LYS 4 HA 0.06 0.17 0.48 -0.75 4.32 4.27 1i11A30 LYS 4 HB2 0.36 0.01 0.02 -0.04 1.87 2.21 1i11A30 LYS 4 HB3 0.11 0.00 0.13 -0.04 1.79 1.99 1i11A30 LYS 4 HG2 0.22 0.03 -0.01 -0.04 1.46 1.66 1i11A30 LYS 4 HG3 0.34 0.02 -0.02 -0.04 1.46 1.76 1i11A30 LYS 4 HD2 0.08 -0.02 0.05 -0.04 1.69 1.76 1i11A30 LYS 4 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.70 1i11A30 LYS 4 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1i11A30 LYS 4 HE3 0.13 0.03 -0.00 -0.04 2.99 3.11 1i11A30 ARG 5 H -0.06 0.29 -0.84 -0.55 8.46 7.29 1i11A30 ARG 5 HA -0.01 0.13 0.72 -0.75 4.34 4.42 1i11A30 ARG 5 HB2 -0.05 -0.02 -0.00 -0.04 1.90 1.79 1i11A30 ARG 5 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.69 1i11A30 ARG 5 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.58 1i11A30 ARG 5 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 1i11A30 ARG 5 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.14 1i11A30 ARG 5 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.06 1i11A30 PRO 6 HA -0.04 -0.06 0.35 -0.51 4.44 4.18 1i11A30 PRO 6 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 1i11A30 PRO 6 HB3 -0.02 0.05 0.01 -0.04 2.02 2.01 1i11A30 PRO 6 HG2 -0.03 0.09 0.16 -0.04 2.03 2.21 1i11A30 PRO 6 HG3 -0.03 0.04 0.10 -0.04 2.03 2.09 1i11A30 PRO 6 HD2 -0.05 0.31 0.12 -0.04 3.68 4.01 1i11A30 PRO 6 HD3 -0.05 0.06 0.14 -0.04 3.65 3.76 1i11A30 MET 7 H -0.02 0.17 0.21 -0.55 8.47 8.29 1i11A30 MET 7 HA 0.01 0.23 0.69 -0.75 4.52 4.69 1i11A30 MET 7 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.13 1i11A30 MET 7 HB3 -0.00 -0.02 -0.01 -0.04 2.03 1.95 1i11A30 MET 7 HG2 0.03 0.01 -0.49 -0.04 2.63 2.13 1i11A30 MET 7 HG3 0.02 0.07 -0.13 -0.04 2.56 2.48 1i11A30 MET 7 HE3 0.02 0.01 0.04 -0.04 2.10 2.13 1i11A30 ASN 8 H -0.03 -0.05 0.13 -0.55 8.53 8.03 1i11A30 ASN 8 HA -0.09 0.31 0.88 -0.75 4.76 5.11 1i11A30 ASN 8 HB2 -0.10 -0.26 0.09 -0.04 2.88 2.56 1i11A30 ASN 8 HB3 -0.07 0.18 0.07 -0.04 2.79 2.93 1i11A30 ASN 8 HD21 -0.02 0.10 -0.04 -0.04 7.03 7.03 1i11A30 ASN 8 HD22 0.01 0.10 0.01 -0.04 7.74 7.82 1i11A30 ALA 9 H -0.16 0.24 0.16 -0.55 8.40 8.09 1i11A30 ALA 9 HA 0.15 0.33 0.44 -0.75 4.34 4.51 1i11A30 ALA 9 HB3 0.34 0.02 -0.24 -0.04 1.41 1.49 1i11A30 PHE 10 H -0.30 0.09 -0.25 -0.55 8.34 7.33 1i11A30 PHE 10 HA -1.92 0.15 0.47 -0.75 4.62 2.56 1i11A30 PHE 10 HB2 -2.16 0.09 0.06 -0.04 3.15 1.10 1i11A30 PHE 10 HB3 -0.66 -0.06 0.13 -0.04 3.06 2.43 1i11A30 PHE 10 HD2 -0.64 -0.01 -0.04 -0.04 7.28 6.55 1i11A30 PHE 10 HE2 0.24 0.07 -0.42 -0.04 7.38 7.23 1i11A30 PHE 10 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.32 1i11A30 MET 11 H -0.14 0.12 -0.05 -0.55 8.47 7.85 1i11A30 MET 11 HA -0.53 0.06 0.32 -0.75 4.52 3.62 1i11A30 MET 11 HB2 -0.08 -0.13 0.13 -0.04 2.15 2.03 1i11A30 MET 11 HB3 -0.12 0.12 0.04 -0.04 2.03 2.04 1i11A30 MET 11 HG2 -0.09 0.03 0.02 -0.04 2.63 2.54 1i11A30 MET 11 HG3 0.09 -0.11 0.08 -0.04 2.56 2.58 1i11A30 MET 11 HE3 -0.03 0.00 0.03 -0.04 2.10 2.06 1i11A30 VAL 12 H -0.09 -0.02 -1.14 -0.55 8.24 6.45 1i11A30 VAL 12 HA 0.01 0.11 0.56 -0.75 4.13 4.05 1i11A30 VAL 12 HB 0.11 -0.13 0.28 -0.04 2.12 2.33 1i11A30 VAL 12 HG13 0.24 0.02 -0.17 -0.04 0.97 1.01 1i11A30 VAL 12 HG23 0.02 -0.09 -0.19 -0.04 0.95 0.65 1i11A30 TRP 13 H 0.26 0.77 0.12 -0.55 7.97 8.58 1i11A30 TRP 13 HA 0.21 0.10 0.65 -0.75 4.62 4.82 1i11A30 TRP 13 HB2 -0.14 -0.06 0.14 -0.04 3.23 3.12 1i11A30 TRP 13 HB3 0.26 0.24 0.29 -0.04 3.23 3.97 1i11A30 TRP 13 HD1 -0.62 -0.00 0.01 -0.04 7.22 6.56 1i11A30 TRP 13 HE1 -0.04 0.06 -0.06 -0.04 10.20 10.13 1i11A30 TRP 13 HE3 -0.26 0.12 0.13 -0.04 7.59 7.54 1i11A30 TRP 13 HZ2 0.15 0.15 -0.26 -0.04 7.44 7.44 1i11A30 TRP 13 HZ3 0.21 -0.09 -0.11 -0.04 7.13 7.10 1i11A30 TRP 13 HH2 0.35 0.04 -0.02 -0.04 7.19 7.52 1i11A30 ALA 14 H 0.18 1.06 0.10 -0.55 8.40 9.19 1i11A30 ALA 14 HA -1.39 0.03 0.49 -0.75 4.34 2.71 1i11A30 ALA 14 HB3 -0.48 0.00 -0.04 -0.04 1.41 0.85 1i11A30 LYS 15 H -0.20 0.32 -0.66 -0.55 8.42 7.33 1i11A30 LYS 15 HA -0.18 0.04 0.43 -0.75 4.32 3.85 1i11A30 LYS 15 HB2 -0.10 -0.04 0.09 -0.04 1.87 1.78 1i11A30 LYS 15 HB3 -0.11 0.35 0.19 -0.04 1.79 2.17 1i11A30 LYS 15 HG2 -0.05 0.37 0.09 -0.04 1.46 1.83 1i11A30 LYS 15 HG3 -0.08 -0.04 -0.34 -0.04 1.46 0.96 1i11A30 LYS 15 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 1i11A30 LYS 15 HD3 -0.04 -0.00 0.07 -0.04 1.68 1.67 1i11A30 LYS 15 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1i11A30 LYS 15 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1i11A30 ASP 16 H -0.24 0.22 -0.52 -0.55 8.40 7.31 1i11A30 ASP 16 HA -0.12 0.17 0.73 -0.75 4.63 4.65 1i11A30 ASP 16 HB2 -0.15 0.04 -0.00 -0.04 2.71 2.56 1i11A30 ASP 16 HB3 -0.07 0.02 0.06 -0.04 2.70 2.68 1i11A30 GLU 17 H -0.61 0.48 0.07 -0.55 8.60 7.99 1i11A30 GLU 17 HA -0.34 0.08 0.37 -0.75 4.29 3.65 1i11A30 GLU 17 HB2 -1.76 0.16 0.21 -0.04 2.09 0.66 1i11A30 GLU 17 HB3 -0.87 -0.02 -0.03 -0.04 1.99 1.03 1i11A30 GLU 17 HG2 -0.37 0.00 0.05 -0.04 2.34 1.98 1i11A30 GLU 17 HG3 -1.21 0.01 -0.03 -0.04 2.34 1.06 1i11A30 ARG 18 H -0.34 0.61 -0.41 -0.55 8.46 7.77 1i11A30 ARG 18 HA -0.09 0.04 0.53 -0.75 4.34 4.07 1i11A30 ARG 18 HB2 -0.08 -0.08 0.04 -0.04 1.90 1.73 1i11A30 ARG 18 HB3 -0.17 0.01 0.07 -0.04 1.80 1.67 1i11A30 ARG 18 HG2 -0.15 -0.09 0.03 -0.04 1.67 1.42 1i11A30 ARG 18 HG3 -0.16 -0.04 -0.01 -0.04 1.67 1.42 1i11A30 ARG 18 HD2 -0.08 0.01 -0.62 -0.04 3.22 2.49 1i11A30 ARG 18 HD3 -0.07 -0.08 -0.12 -0.04 3.22 2.90 1i11A30 ARG 19 H -0.15 0.20 -0.51 -0.55 8.46 7.45 1i11A30 ARG 19 HA -0.06 0.02 0.44 -0.75 4.34 3.98 1i11A30 ARG 19 HB2 -0.10 0.07 0.39 -0.04 1.90 2.22 1i11A30 ARG 19 HB3 -0.06 -0.02 0.00 -0.04 1.80 1.68 1i11A30 ARG 19 HG2 -0.06 -0.08 0.07 -0.04 1.67 1.56 1i11A30 ARG 19 HG3 -0.07 0.09 0.11 -0.04 1.67 1.76 1i11A30 ARG 19 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1i11A30 ARG 19 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.14 1i11A30 LYS 20 H -0.11 0.82 -0.26 -0.55 8.42 8.31 1i11A30 LYS 20 HA -0.04 0.04 0.42 -0.75 4.32 3.98 1i11A30 LYS 20 HB2 -0.10 0.10 0.06 -0.04 1.87 1.90 1i11A30 LYS 20 HB3 -0.07 0.06 -0.00 -0.04 1.79 1.74 1i11A30 LYS 20 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1i11A30 LYS 20 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.48 1i11A30 LYS 20 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.56 1i11A30 LYS 20 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1i11A30 LYS 20 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1i11A30 LYS 20 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1i11A30 ILE 21 H -0.03 0.14 -0.72 -0.55 8.25 7.09 1i11A30 ILE 21 HA 0.14 0.16 0.81 -0.75 4.18 4.54 1i11A30 ILE 21 HB 0.02 0.21 0.22 -0.04 1.89 2.30 1i11A30 ILE 21 HG12 0.13 -0.05 -0.02 -0.04 1.49 1.52 1i11A30 ILE 21 HG13 0.18 0.03 0.00 -0.04 1.21 1.39 1i11A30 ILE 21 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.92 1i11A30 ILE 21 HD13 0.04 0.00 -0.06 -0.04 0.88 0.81 1i11A30 LEU 22 H 0.02 1.13 0.21 -0.55 8.37 9.19 1i11A30 LEU 22 HA 0.10 0.18 0.16 -0.75 4.35 4.03 1i11A30 LEU 22 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1i11A30 LEU 22 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.58 1i11A30 LEU 22 HG 0.01 -0.07 -0.02 -0.04 1.64 1.52 1i11A30 LEU 22 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 1i11A30 LEU 22 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1i11A30 GLN 23 H -0.02 0.26 -0.85 -0.55 8.47 7.31 1i11A30 GLN 23 HA -0.05 0.01 0.36 -0.75 4.36 3.93 1i11A30 GLN 23 HB2 -0.06 -0.07 0.01 -0.04 2.15 1.99 1i11A30 GLN 23 HB3 -0.05 0.15 0.08 -0.04 2.02 2.16 1i11A30 GLN 23 HG2 -0.04 -0.11 -0.54 -0.04 2.40 1.66 1i11A30 GLN 23 HG3 -0.10 -0.00 -0.24 -0.04 2.39 2.01 1i11A30 GLN 23 HE21 -0.03 -0.13 0.05 -0.04 6.97 6.82 1i11A30 GLN 23 HE22 -0.05 -0.04 0.05 -0.04 7.69 7.62 1i11A30 ALA 24 H -0.11 0.31 -0.41 -0.55 8.40 7.65 1i11A30 ALA 24 HA -0.41 0.06 0.63 -0.75 4.34 3.88 1i11A30 ALA 24 HB3 -0.61 -0.01 0.13 -0.04 1.41 0.88 1i11A30 PHE 25 H -0.07 0.22 -0.51 -0.55 8.34 7.42 1i11A30 PHE 25 HA 0.00 0.10 0.65 -0.75 4.62 4.61 1i11A30 PHE 25 HB2 -0.00 -0.04 0.04 -0.04 3.15 3.11 1i11A30 PHE 25 HB3 0.01 -0.15 0.13 -0.04 3.06 3.01 1i11A30 PHE 25 HD2 0.00 -0.04 -0.07 -0.04 7.28 7.14 1i11A30 PHE 25 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 1i11A30 PHE 25 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 1i11A30 PRO 26 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1i11A30 PRO 26 HB2 0.00 -0.05 0.06 -0.04 2.28 2.26 1i11A30 PRO 26 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1i11A30 PRO 26 HG2 -0.00 -0.05 -0.02 -0.04 2.03 1.91 1i11A30 PRO 26 HG3 -0.04 0.09 0.03 -0.04 2.03 2.08 1i11A30 PRO 26 HD2 -0.02 0.04 -0.03 -0.04 3.68 3.63 1i11A30 PRO 26 HD3 -0.09 0.30 -0.34 -0.04 3.65 3.48 1i11A30 ASP 27 H 0.10 -0.02 -0.67 -0.55 8.40 7.27 1i11A30 ASP 27 HA 0.07 0.19 0.74 -0.75 4.63 4.88 1i11A30 ASP 27 HB2 0.07 0.01 -0.01 -0.04 2.71 2.74 1i11A30 ASP 27 HB3 0.08 -0.02 -0.10 -0.04 2.70 2.62 1i11A30 MET 28 H 0.14 0.09 -0.24 -0.55 8.47 7.92 1i11A30 MET 28 HA 0.08 -0.05 0.46 -0.75 4.52 4.26 1i11A30 MET 28 HB2 0.15 0.04 0.17 -0.04 2.15 2.47 1i11A30 MET 28 HB3 0.06 -0.03 0.11 -0.04 2.03 2.14 1i11A30 MET 28 HG2 -0.01 -0.09 -0.11 -0.04 2.63 2.37 1i11A30 MET 28 HG3 0.01 -0.01 0.02 -0.04 2.56 2.53 1i11A30 MET 28 HE3 -0.26 0.02 -0.06 -0.04 2.10 1.75 1i11A30 HIS 29 H 0.16 0.18 0.35 -0.55 8.41 8.55 1i11A30 HIS 29 HA 0.01 0.15 0.36 -0.75 4.63 4.39 1i11A30 HIS 29 HB2 0.01 0.17 0.22 -0.04 3.26 3.63 1i11A30 HIS 29 HB3 0.01 -0.15 0.05 -0.04 3.20 3.07 1i11A30 HIS 29 HD2 0.01 0.13 0.07 -0.04 6.97 7.14 1i11A30 HIS 29 HE1 0.01 0.05 0.03 -0.04 7.75 7.79 1i11A30 ASN 30 H -0.53 0.26 0.20 -0.55 8.53 7.92 1i11A30 ASN 30 HA -0.07 0.07 0.41 -0.75 4.76 4.41 1i11A30 ASN 30 HB2 -0.28 0.02 0.18 -0.04 2.88 2.76 1i11A30 ASN 30 HB3 -0.09 0.03 -0.03 -0.04 2.79 2.66 1i11A30 ASN 30 HD21 -0.06 -0.00 0.01 -0.04 7.03 6.93 1i11A30 ASN 30 HD22 -0.07 0.04 0.01 -0.04 7.74 7.68 1i11A30 SER 31 H 0.04 0.05 -0.53 -0.55 8.46 7.48 1i11A30 SER 31 HA 0.08 0.09 0.36 -0.75 4.49 4.26 1i11A30 SER 31 HB2 0.11 0.05 0.05 -0.04 3.95 4.13 1i11A30 SER 31 HB3 0.23 0.02 0.06 -0.04 3.93 4.21 1i11A30 ASN 32 H 0.07 0.86 -0.53 -0.55 8.53 8.39 1i11A30 ASN 32 HA 0.04 0.18 0.87 -0.75 4.76 5.10 1i11A30 ASN 32 HB2 0.07 -0.06 0.01 -0.04 2.88 2.87 1i11A30 ASN 32 HB3 0.02 0.02 -0.08 -0.04 2.79 2.71 1i11A30 ASN 32 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.90 1i11A30 ASN 32 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69 1i11A30 ILE 33 H 0.02 0.58 0.03 -0.55 8.25 8.33 1i11A30 ILE 33 HA 0.01 0.06 0.34 -0.75 4.18 3.84 1i11A30 ILE 33 HB -0.01 0.01 0.08 -0.04 1.89 1.93 1i11A30 ILE 33 HG12 0.02 0.07 -0.16 -0.04 1.49 1.38 1i11A30 ILE 33 HG13 -0.01 0.05 -0.04 -0.04 1.21 1.17 1i11A30 ILE 33 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.87 1i11A30 ILE 33 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1i11A30 SER 34 H 0.05 0.39 -0.51 -0.55 8.46 7.84 1i11A30 SER 34 HA 0.16 -0.03 0.34 -0.75 4.49 4.21 1i11A30 SER 34 HB2 0.07 0.13 -0.06 -0.04 3.95 4.05 1i11A30 SER 34 HB3 0.11 0.01 -0.11 -0.04 3.93 3.89 1i11A30 LYS 35 H 0.07 0.38 -0.29 -0.55 8.42 8.03 1i11A30 LYS 35 HA 0.08 0.03 0.35 -0.75 4.32 4.02 1i11A30 LYS 35 HB2 0.04 0.12 0.07 -0.04 1.87 2.06 1i11A30 LYS 35 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1i11A30 LYS 35 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1i11A30 LYS 35 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 1i11A30 LYS 35 HD2 0.03 0.03 0.10 -0.04 1.69 1.81 1i11A30 LYS 35 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1i11A30 LYS 35 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 1i11A30 LYS 35 HE3 0.03 0.04 0.04 -0.04 2.99 3.05 1i11A30 ILE 36 H 0.07 0.27 -0.52 -0.55 8.25 7.53 1i11A30 ILE 36 HA 0.07 0.09 0.43 -0.75 4.18 4.03 1i11A30 ILE 36 HB 0.04 0.09 0.26 -0.04 1.89 2.23 1i11A30 ILE 36 HG12 -0.09 -0.00 -0.05 -0.04 1.49 1.31 1i11A30 ILE 36 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.11 1i11A30 ILE 36 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1i11A30 ILE 36 HD13 -0.02 -0.07 -0.21 -0.04 0.88 0.54 1i11A30 LEU 37 H 0.16 1.09 0.15 -0.55 8.37 9.23 1i11A30 LEU 37 HA 0.43 0.05 0.40 -0.75 4.35 4.47 1i11A30 LEU 37 HB2 0.33 0.03 0.19 -0.04 1.64 2.15 1i11A30 LEU 37 HB3 0.31 -0.08 -0.04 -0.04 1.64 1.78 1i11A30 LEU 37 HG 0.01 0.12 -0.03 -0.04 1.64 1.70 1i11A30 LEU 37 HD13 -0.22 0.02 -0.12 -0.04 0.93 0.57 1i11A30 LEU 37 HD23 -0.30 0.05 -0.06 -0.04 0.89 0.54 1i11A30 GLY 38 H 0.46 0.82 0.09 -0.55 8.43 9.25 1i11A30 GLY 38 HA2 -0.06 -0.09 0.36 -0.51 4.01 3.71 1i11A30 GLY 38 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1i11A30 SER 39 H 0.26 0.14 -1.36 -0.55 8.46 6.95 1i11A30 SER 39 HA 0.10 0.08 0.77 -0.75 4.49 4.68 1i11A30 SER 39 HB2 0.08 -0.04 0.08 -0.04 3.95 4.02 1i11A30 SER 39 HB3 0.12 0.14 0.22 -0.04 3.93 4.37 1i11A30 ARG 40 H 0.41 0.27 -0.02 -0.55 8.46 8.57 1i11A30 ARG 40 HA 0.25 0.12 0.66 -0.75 4.34 4.61 1i11A30 ARG 40 HB2 0.71 -0.06 0.29 -0.04 1.90 2.80 1i11A30 ARG 40 HB3 0.68 -0.08 0.03 -0.04 1.80 2.38 1i11A30 ARG 40 HG2 0.20 -0.00 -0.07 -0.04 1.67 1.75 1i11A30 ARG 40 HG3 0.19 -0.10 -0.18 -0.04 1.67 1.54 1i11A30 ARG 40 HD2 0.12 -0.03 -0.04 -0.04 3.22 3.23 1i11A30 ARG 40 HD3 0.23 -0.00 0.03 -0.04 3.22 3.43 1i11A30 TRP 41 H 0.60 0.96 0.09 -0.55 7.97 9.08 1i11A30 TRP 41 HA -1.13 0.00 0.33 -0.75 4.62 3.07 1i11A30 TRP 41 HB2 0.30 -0.01 -0.03 -0.04 3.23 3.44 1i11A30 TRP 41 HB3 -0.20 0.04 0.09 -0.04 3.23 3.12 1i11A30 TRP 41 HD1 -0.30 0.08 -0.12 -0.04 7.22 6.84 1i11A30 TRP 41 HE1 -0.10 0.02 -0.06 -0.04 10.20 10.02 1i11A30 TRP 41 HE3 -3.43 0.08 -0.05 -0.04 7.59 4.14 1i11A30 TRP 41 HZ2 0.20 0.02 -0.08 -0.04 7.44 7.54 1i11A30 TRP 41 HZ3 -1.15 0.03 -0.03 -0.04 7.13 5.94 1i11A30 TRP 41 HH2 0.01 0.01 -0.18 -0.04 7.19 6.99 1i11A30 LYS 42 H 0.11 0.36 -0.23 -0.55 8.42 8.11 1i11A30 LYS 42 HA -0.26 -0.03 0.31 -0.75 4.32 3.59 1i11A30 LYS 42 HB2 0.00 0.13 0.06 -0.04 1.87 2.02 1i11A30 LYS 42 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 1i11A30 LYS 42 HG2 0.02 -0.10 0.02 -0.04 1.46 1.36 1i11A30 LYS 42 HG3 0.03 0.16 0.11 -0.04 1.46 1.72 1i11A30 LYS 42 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1i11A30 LYS 42 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 1i11A30 LYS 42 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1i11A30 LYS 42 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1i11A30 ALA 43 H -0.07 -0.01 -1.68 -0.55 8.40 6.10 1i11A30 ALA 43 HA -0.06 0.08 0.60 -0.75 4.34 4.20 1i11A30 ALA 43 HB3 0.05 -0.03 0.19 -0.04 1.41 1.58 1i11A30 MET 44 H -0.30 0.22 -0.84 -0.55 8.47 7.00 1i11A30 MET 44 HA -0.20 0.18 0.81 -0.75 4.52 4.56 1i11A30 MET 44 HB2 -0.58 -0.29 0.17 -0.04 2.15 1.40 1i11A30 MET 44 HB3 -0.66 0.22 -0.06 -0.04 2.03 1.49 1i11A30 MET 44 HG2 -0.70 0.25 0.02 -0.04 2.63 2.16 1i11A30 MET 44 HG3 -0.62 -0.34 -0.24 -0.04 2.56 1.32 1i11A30 MET 44 HE3 -1.74 -0.02 -0.01 -0.04 2.10 0.28 1i11A30 THR 45 H -0.30 0.03 0.16 -0.55 8.28 7.63 1i11A30 THR 45 HA -0.16 0.37 0.95 -0.75 4.39 4.78 1i11A30 THR 45 HB -0.12 -0.06 0.12 -0.04 4.32 4.23 1i11A30 THR 45 HG23 -0.09 0.07 -0.03 -0.04 1.22 1.13 1i11A30 ASN 46 H -0.44 0.06 0.01 -0.55 8.53 7.62 1i11A30 ASN 46 HA -0.43 0.05 0.35 -0.75 4.76 3.98 1i11A30 ASN 46 HB2 -0.17 0.17 0.40 -0.04 2.88 3.24 1i11A30 ASN 46 HB3 -0.18 -0.01 0.04 -0.04 2.79 2.60 1i11A30 ASN 46 HD21 -0.15 0.07 -0.15 -0.04 7.03 6.75 1i11A30 ASN 46 HD22 -0.13 0.05 -0.07 -0.04 7.74 7.54 1i11A30 LEU 47 H -0.17 0.83 -0.38 -0.55 8.37 8.10 1i11A30 LEU 47 HA -0.16 0.11 0.40 -0.75 4.35 3.94 1i11A30 LEU 47 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 1i11A30 LEU 47 HB3 -0.08 0.00 -0.05 -0.04 1.64 1.47 1i11A30 LEU 47 HG -0.08 -0.01 0.10 -0.04 1.64 1.61 1i11A30 LEU 47 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 1i11A30 LEU 47 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1i11A30 GLU 48 H -0.16 -0.02 -0.50 -0.55 8.60 7.37 1i11A30 GLU 48 HA -0.02 0.16 0.45 -0.75 4.29 4.14 1i11A30 GLU 48 HB2 -0.14 -0.19 0.06 -0.04 2.09 1.79 1i11A30 GLU 48 HB3 -0.04 0.06 -0.03 -0.04 1.99 1.94 1i11A30 GLU 48 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1i11A30 GLU 48 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1i11A30 LYS 49 H -0.21 0.29 -0.66 -0.55 8.42 7.29 1i11A30 LYS 49 HA 0.35 0.07 0.57 -0.75 4.32 4.56 1i11A30 LYS 49 HB2 -0.30 0.26 0.11 -0.04 1.87 1.91 1i11A30 LYS 49 HB3 0.38 -0.09 0.10 -0.04 1.79 2.14 1i11A30 LYS 49 HG2 -0.62 -0.15 -0.06 -0.04 1.46 0.59 1i11A30 LYS 49 HG3 -1.33 0.02 -0.01 -0.04 1.46 0.10 1i11A30 LYS 49 HD2 -0.24 0.02 -0.04 -0.04 1.69 1.39 1i11A30 LYS 49 HD3 0.07 -0.07 0.04 -0.04 1.68 1.68 1i11A30 LYS 49 HE2 -0.76 0.04 -0.07 -0.04 2.99 2.16 1i11A30 LYS 49 HE3 -1.06 0.05 -0.04 -0.04 2.99 1.89 1i11A30 GLN 50 H -0.03 0.30 -0.75 -0.55 8.47 7.46 1i11A30 GLN 50 HA -0.11 0.04 0.41 -0.75 4.36 3.95 1i11A30 GLN 50 HB2 -0.03 -0.03 0.11 -0.04 2.15 2.16 1i11A30 GLN 50 HB3 -0.05 0.25 0.16 -0.04 2.02 2.34 1i11A30 GLN 50 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1i11A30 GLN 50 HG3 0.03 0.03 -0.20 -0.04 2.39 2.21 1i11A30 GLN 50 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1i11A30 GLN 50 HE22 0.02 -0.02 -0.15 -0.04 7.69 7.49 1i11A30 PRO 51 HA 0.03 0.13 0.54 -0.51 4.44 4.63 1i11A30 PRO 51 HB2 -0.26 0.06 -0.01 -0.04 2.28 2.03 1i11A30 PRO 51 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 1i11A30 PRO 51 HG2 -0.16 0.03 0.13 -0.04 2.03 1.99 1i11A30 PRO 51 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1i11A30 PRO 51 HD2 0.28 0.03 -0.12 -0.04 3.68 3.82 1i11A30 PRO 51 HD3 0.07 0.14 0.07 -0.04 3.65 3.89 1i11A30 TYR 52 H 0.30 0.24 -0.08 -0.55 8.29 8.19 1i11A30 TYR 52 HA 0.20 0.09 0.34 -0.75 4.56 4.43 1i11A30 TYR 52 HB2 0.47 0.02 0.03 -0.04 3.06 3.54 1i11A30 TYR 52 HB3 0.41 0.04 0.12 -0.04 2.98 3.51 1i11A30 TYR 52 HD2 0.26 -0.01 0.07 -0.04 7.15 7.43 1i11A30 TYR 52 HE2 0.18 0.08 0.04 -0.04 6.85 7.12 1i11A30 TYR 53 H 0.44 0.12 -1.09 -0.55 8.29 7.20 1i11A30 TYR 53 HA 0.17 -0.06 0.52 -0.75 4.56 4.43 1i11A30 TYR 53 HB2 0.13 0.18 0.22 -0.04 3.06 3.55 1i11A30 TYR 53 HB3 0.09 -0.01 0.05 -0.04 2.98 3.07 1i11A30 TYR 53 HD2 0.20 -0.03 -0.05 -0.04 7.15 7.22 1i11A30 TYR 53 HE2 0.29 -0.04 -0.02 -0.04 6.85 7.04 1i11A30 GLU 54 H 0.20 0.45 0.07 -0.55 8.60 8.78 1i11A30 GLU 54 HA 0.08 0.03 0.47 -0.75 4.29 4.11 1i11A30 GLU 54 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 1i11A30 GLU 54 HB3 0.08 0.07 0.19 -0.04 1.99 2.29 1i11A30 GLU 54 HG2 0.06 0.12 0.28 -0.04 2.34 2.76 1i11A30 GLU 54 HG3 0.03 0.02 -0.24 -0.04 2.34 2.12 1i11A30 GLU 55 H 0.09 0.61 -0.28 -0.55 8.60 8.47 1i11A30 GLU 55 HA 0.03 0.02 0.32 -0.75 4.29 3.90 1i11A30 GLU 55 HB2 0.07 0.08 0.05 -0.04 2.09 2.25 1i11A30 GLU 55 HB3 0.06 0.00 -0.07 -0.04 1.99 1.94 1i11A30 GLU 55 HG2 0.00 -0.02 0.01 -0.04 2.34 2.28 1i11A30 GLU 55 HG3 -0.04 -0.00 -0.06 -0.04 2.34 2.19 1i11A30 GLN 56 H 0.07 0.35 -0.89 -0.55 8.47 7.46 1i11A30 GLN 56 HA 0.02 0.13 0.42 -0.75 4.36 4.18 1i11A30 GLN 56 HB2 -0.02 -0.10 -0.58 -0.04 2.15 1.42 1i11A30 GLN 56 HB3 0.02 0.11 -0.12 -0.04 2.02 1.99 1i11A30 GLN 56 HG2 -0.04 0.22 0.19 -0.04 2.40 2.73 1i11A30 GLN 56 HG3 -0.04 0.07 -0.31 -0.04 2.39 2.07 1i11A30 GLN 56 HE21 -0.08 0.09 0.06 -0.04 6.97 6.99 1i11A30 GLN 56 HE22 -0.17 -0.11 0.11 -0.04 7.69 7.48 1i11A30 ALA 57 H 0.01 0.33 0.03 -0.55 8.40 8.22 1i11A30 ALA 57 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1i11A30 ALA 57 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1i11A30 ARG 58 H 0.02 0.44 -0.46 -0.55 8.46 7.91 1i11A30 ARG 58 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1i11A30 ARG 58 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 1i11A30 ARG 58 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1i11A30 ARG 58 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 1i11A30 ARG 58 HG3 0.02 0.04 -0.13 -0.04 1.67 1.56 1i11A30 ARG 58 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1i11A30 ARG 58 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1i11A30 LEU 59 H 0.01 0.37 -0.31 -0.55 8.37 7.90 1i11A30 LEU 59 HA 0.01 -0.00 0.49 -0.75 4.35 4.09 1i11A30 LEU 59 HB2 0.01 0.24 0.17 -0.04 1.64 2.02 1i11A30 LEU 59 HB3 -0.00 -0.04 0.16 -0.04 1.64 1.71 1i11A30 LEU 59 HG 0.01 0.08 0.21 -0.04 1.64 1.90 1i11A30 LEU 59 HD13 0.02 -0.05 0.06 -0.04 0.93 0.92 1i11A30 LEU 59 HD23 -0.00 -0.05 0.05 -0.04 0.89 0.84 1i11A30 SER 60 H 0.02 0.33 -0.30 -0.55 8.46 7.97 1i11A30 SER 60 HA 0.08 0.07 0.52 -0.75 4.49 4.41 1i11A30 SER 60 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1i11A30 SER 60 HB3 0.02 0.10 0.14 -0.04 3.93 4.14 1i11A30 LYS 61 H 0.01 0.31 -0.24 -0.55 8.42 7.95 1i11A30 LYS 61 HA -0.02 0.04 0.44 -0.75 4.32 4.02 1i11A30 LYS 61 HB2 -0.00 0.20 0.22 -0.04 1.87 2.25 1i11A30 LYS 61 HB3 -0.02 0.02 0.05 -0.04 1.79 1.81 1i11A30 LYS 61 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1i11A30 LYS 61 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1i11A30 LYS 61 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1i11A30 LYS 61 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1i11A30 LYS 61 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1i11A30 LYS 61 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.94 1i11A30 GLN 62 H -0.01 0.61 -0.05 -0.55 8.47 8.48 1i11A30 GLN 62 HA -0.08 0.07 0.40 -0.75 4.36 3.99 1i11A30 GLN 62 HB2 -0.08 -0.02 -0.02 -0.04 2.15 1.99 1i11A30 GLN 62 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 1i11A30 GLN 62 HG2 -0.01 0.06 0.27 -0.04 2.40 2.69 1i11A30 GLN 62 HG3 -0.03 0.03 -0.13 -0.04 2.39 2.22 1i11A30 GLN 62 HE21 -0.02 0.09 -0.09 -0.04 6.97 6.92 1i11A30 GLN 62 HE22 -0.01 -0.06 -0.10 -0.04 7.69 7.47 1i11A30 HIS 63 H 0.05 0.39 -0.20 -0.55 8.41 8.10 1i11A30 HIS 63 HA -0.13 -0.04 0.31 -0.75 4.63 4.01 1i11A30 HIS 63 HB2 -0.01 0.14 0.18 -0.04 3.26 3.53 1i11A30 HIS 63 HB3 -0.02 -0.06 0.19 -0.04 3.20 3.26 1i11A30 HIS 63 HD2 0.04 0.00 -0.13 -0.04 6.97 6.84 1i11A30 HIS 63 HE1 0.15 0.13 0.07 -0.04 7.75 8.05 1i11A30 LEU 64 H -0.09 0.35 -0.22 -0.55 8.37 7.86 1i11A30 LEU 64 HA -0.27 0.07 0.37 -0.75 4.35 3.76 1i11A30 LEU 64 HB2 -0.11 0.18 0.14 -0.04 1.64 1.81 1i11A30 LEU 64 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.43 1i11A30 LEU 64 HG -0.30 -0.02 0.00 -0.04 1.64 1.28 1i11A30 LEU 64 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1i11A30 LEU 64 HD23 -0.10 -0.00 0.04 -0.04 0.89 0.79 1i11A30 GLU 65 H -0.10 0.38 -0.18 -0.55 8.60 8.14 1i11A30 GLU 65 HA -0.08 -0.05 0.33 -0.75 4.29 3.74 1i11A30 GLU 65 HB2 -0.09 0.16 0.19 -0.04 2.09 2.31 1i11A30 GLU 65 HB3 -0.07 -0.10 0.08 -0.04 1.99 1.86 1i11A30 GLU 65 HG2 -0.04 -0.09 0.06 -0.04 2.34 2.22 1i11A30 GLU 65 HG3 -0.05 0.17 0.18 -0.04 2.34 2.61 1i11A30 LYS 66 H -0.30 0.27 -1.04 -0.55 8.42 6.79 1i11A30 LYS 66 HA -0.33 -0.01 0.65 -0.75 4.32 3.87 1i11A30 LYS 66 HB2 -0.94 0.25 0.17 -0.04 1.87 1.31 1i11A30 LYS 66 HB3 -1.75 -0.10 -0.03 -0.04 1.79 -0.14 1i11A30 LYS 66 HG2 -0.26 -0.06 -0.10 -0.04 1.46 1.00 1i11A30 LYS 66 HG3 -0.30 -0.13 -0.20 -0.04 1.46 0.80 1i11A30 LYS 66 HD2 -0.22 -0.05 -0.06 -0.04 1.69 1.33 1i11A30 LYS 66 HD3 -0.27 0.00 -0.01 -0.04 1.68 1.37 1i11A30 LYS 66 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.82 1i11A30 LYS 66 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 1i11A30 TYR 67 H -0.66 0.44 0.03 -0.55 8.29 7.55 1i11A30 TYR 67 HA -0.22 0.06 0.59 -0.75 4.56 4.23 1i11A30 TYR 67 HB2 -0.98 -0.05 0.12 -0.04 3.06 2.11 1i11A30 TYR 67 HB3 -2.44 -0.00 0.05 -0.04 2.98 0.55 1i11A30 TYR 67 HD2 -0.52 -0.01 0.07 -0.04 7.15 6.65 1i11A30 TYR 67 HE2 -0.12 -0.16 -0.08 -0.04 6.85 6.46 1i11A30 PRO 68 HA 0.04 0.10 0.57 -0.51 4.44 4.63 1i11A30 PRO 68 HB2 0.05 -0.04 0.13 -0.04 2.28 2.38 1i11A30 PRO 68 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1i11A30 PRO 68 HG2 0.09 -0.12 0.09 -0.04 2.03 2.05 1i11A30 PRO 68 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1i11A30 PRO 68 HD2 0.20 0.05 0.02 -0.04 3.68 3.92 1i11A30 PRO 68 HD3 -0.01 0.39 -0.13 -0.04 3.65 3.85 1i11A30 ASP 69 H 0.13 0.16 0.03 -0.55 8.40 8.17 1i11A30 ASP 69 HA 0.13 0.19 0.64 -0.75 4.63 4.83 1i11A30 ASP 69 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 1i11A30 ASP 69 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 1i11A30 TYR 70 H 0.40 0.43 -0.83 -0.55 8.29 7.74 1i11A30 TYR 70 HA 0.08 0.07 0.14 -0.75 4.56 4.10 1i11A30 TYR 70 HB2 0.21 0.16 -0.06 -0.04 3.06 3.33 1i11A30 TYR 70 HB3 0.12 -0.03 0.01 -0.04 2.98 3.05 1i11A30 TYR 70 HD2 0.07 -0.07 -0.09 -0.04 7.15 7.02 1i11A30 TYR 70 HE2 0.08 0.01 0.04 -0.04 6.85 6.93