============================================================================= 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 7.220 -13.782 -5.987 -99.200 -91.000 PHE 10 1.000 5.442 8.146 -11.388 -99.200 -91.000 TRP 13 1.040 0.192 8.659 -16.495 -99.200 -91.000 TRP6 13 1.020 2.370 9.473 -15.911 -99.200 -91.000 PHE 25 1.000 13.504 11.459 -25.207 -99.200 -91.000 HIS 29 0.900 18.595 4.218 -16.321 -99.200 -91.000 TRP 41 1.040 1.724 11.270 -11.026 -99.200 -91.000 TRP6 41 1.020 0.123 9.793 -12.003 -99.200 -91.000 TYR 52 0.840 -4.332 7.127 -15.889 -99.200 -91.000 TYR 53 0.840 -4.495 7.503 -7.286 -99.200 -91.000 HIS 63 0.900 4.096 -6.421 -5.703 -99.200 -91.000 TYR 67 0.840 3.761 -11.832 -5.504 -99.200 -91.000 TYR 70 0.840 11.119 -12.584 -3.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A4 PRO 1 HA -0.02 -0.01 0.21 -0.51 4.44 4.10 1i11A4 PRO 1 HB2 -0.06 0.03 -0.09 -0.04 2.28 2.12 1i11A4 PRO 1 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.97 1i11A4 PRO 1 HG2 -0.05 -0.00 0.00 -0.04 2.03 1.94 1i11A4 PRO 1 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 1i11A4 PRO 1 HD2 -0.05 -0.04 0.03 -0.04 3.68 3.57 1i11A4 PRO 1 HD3 -0.05 0.01 0.03 -0.04 3.65 3.60 1i11A4 HIS 2 H -0.10 0.11 -0.02 -0.55 8.41 7.86 1i11A4 HIS 2 HA -0.90 0.16 0.49 -0.75 4.63 3.63 1i11A4 HIS 2 HB2 -0.44 0.08 -0.30 -0.04 3.26 2.56 1i11A4 HIS 2 HB3 -0.39 -0.06 0.12 -0.04 3.20 2.83 1i11A4 HIS 2 HD2 -0.45 0.00 0.01 -0.04 6.97 6.49 1i11A4 HIS 2 HE1 -0.65 -0.05 -0.04 -0.04 7.75 6.97 1i11A4 ILE 3 H -0.08 0.25 0.13 -0.55 8.25 8.00 1i11A4 ILE 3 HA 0.06 0.20 0.83 -0.75 4.18 4.52 1i11A4 ILE 3 HB 0.05 -0.01 -0.13 -0.04 1.89 1.76 1i11A4 ILE 3 HG12 -0.05 -0.19 -0.38 -0.04 1.49 0.83 1i11A4 ILE 3 HG13 -0.04 0.04 0.03 -0.04 1.21 1.19 1i11A4 ILE 3 HG23 0.03 0.03 0.02 -0.04 0.93 0.96 1i11A4 ILE 3 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1i11A4 LYS 4 H 0.21 0.16 0.07 -0.55 8.42 8.31 1i11A4 LYS 4 HA 0.26 0.17 0.55 -0.75 4.32 4.54 1i11A4 LYS 4 HB2 0.09 -0.01 0.15 -0.04 1.87 2.06 1i11A4 LYS 4 HB3 0.20 0.10 0.11 -0.04 1.79 2.16 1i11A4 LYS 4 HG2 0.22 0.01 0.14 -0.04 1.46 1.78 1i11A4 LYS 4 HG3 0.12 -0.04 0.15 -0.04 1.46 1.66 1i11A4 LYS 4 HD2 0.07 -0.04 0.07 -0.04 1.69 1.75 1i11A4 LYS 4 HD3 0.07 0.02 0.07 -0.04 1.68 1.80 1i11A4 LYS 4 HE2 0.12 -0.02 0.04 -0.04 2.99 3.09 1i11A4 LYS 4 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1i11A4 ARG 5 H 0.45 0.50 0.01 -0.55 8.46 8.87 1i11A4 ARG 5 HA 0.09 0.19 0.77 -0.75 4.34 4.63 1i11A4 ARG 5 HB2 0.07 0.03 0.01 -0.04 1.90 1.96 1i11A4 ARG 5 HB3 0.06 -0.07 -0.01 -0.04 1.80 1.74 1i11A4 ARG 5 HG2 0.04 0.05 -0.03 -0.04 1.67 1.69 1i11A4 ARG 5 HG3 0.03 -0.02 -0.10 -0.04 1.67 1.54 1i11A4 ARG 5 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.07 1i11A4 ARG 5 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.07 1i11A4 PRO 6 HA 0.03 0.10 0.45 -0.51 4.44 4.51 1i11A4 PRO 6 HB2 0.02 -0.02 0.17 -0.04 2.28 2.41 1i11A4 PRO 6 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1i11A4 PRO 6 HG2 0.03 -0.03 0.13 -0.04 2.03 2.11 1i11A4 PRO 6 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1i11A4 PRO 6 HD2 0.05 0.02 0.18 -0.04 3.68 3.89 1i11A4 PRO 6 HD3 0.06 0.45 0.24 -0.04 3.65 4.36 1i11A4 MET 7 H 0.06 0.37 0.22 -0.55 8.47 8.58 1i11A4 MET 7 HA 0.02 0.13 0.78 -0.75 4.52 4.69 1i11A4 MET 7 HB2 -0.02 -0.13 0.02 -0.04 2.15 1.97 1i11A4 MET 7 HB3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1i11A4 MET 7 HG2 0.05 0.13 -0.09 -0.04 2.63 2.69 1i11A4 MET 7 HG3 0.07 -0.01 0.03 -0.04 2.56 2.61 1i11A4 MET 7 HE3 -0.05 0.03 0.01 -0.04 2.10 2.05 1i11A4 ASN 8 H -0.04 0.19 0.13 -0.55 8.53 8.25 1i11A4 ASN 8 HA -0.06 0.17 0.32 -0.75 4.76 4.44 1i11A4 ASN 8 HB2 -0.06 0.29 0.26 -0.04 2.88 3.33 1i11A4 ASN 8 HB3 -0.02 -0.07 -0.50 -0.04 2.79 2.17 1i11A4 ASN 8 HD21 -0.08 0.04 -0.04 -0.04 7.03 6.90 1i11A4 ASN 8 HD22 -0.07 0.12 0.01 -0.04 7.74 7.76 1i11A4 ALA 9 H -0.20 0.25 0.17 -0.55 8.40 8.08 1i11A4 ALA 9 HA 0.14 0.31 0.45 -0.75 4.34 4.48 1i11A4 ALA 9 HB3 0.33 0.01 -0.10 -0.04 1.41 1.60 1i11A4 PHE 10 H -0.27 0.08 -0.47 -0.55 8.34 7.13 1i11A4 PHE 10 HA -1.99 0.14 0.46 -0.75 4.62 2.48 1i11A4 PHE 10 HB2 -2.46 0.09 0.02 -0.04 3.15 0.75 1i11A4 PHE 10 HB3 -0.69 -0.02 0.06 -0.04 3.06 2.36 1i11A4 PHE 10 HD2 -0.55 -0.02 -0.07 -0.04 7.28 6.59 1i11A4 PHE 10 HE2 0.18 0.01 -0.44 -0.04 7.38 7.08 1i11A4 PHE 10 HZ 0.07 0.05 -0.02 -0.04 7.32 7.38 1i11A4 MET 11 H -0.08 0.13 -0.05 -0.55 8.47 7.92 1i11A4 MET 11 HA -0.65 0.06 0.32 -0.75 4.52 3.49 1i11A4 MET 11 HB2 -0.05 -0.30 0.22 -0.04 2.15 1.98 1i11A4 MET 11 HB3 -0.11 0.09 0.07 -0.04 2.03 2.05 1i11A4 MET 11 HG2 -0.14 -0.05 -0.01 -0.04 2.63 2.40 1i11A4 MET 11 HG3 0.20 0.06 0.05 -0.04 2.56 2.83 1i11A4 MET 11 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1i11A4 VAL 12 H -0.13 0.31 -0.97 -0.55 8.24 6.90 1i11A4 VAL 12 HA -0.06 0.09 0.55 -0.75 4.13 3.97 1i11A4 VAL 12 HB 0.06 -0.07 0.19 -0.04 2.12 2.26 1i11A4 VAL 12 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.87 1i11A4 VAL 12 HG23 -0.00 -0.09 -0.25 -0.04 0.95 0.56 1i11A4 TRP 13 H 0.17 0.73 0.14 -0.55 7.97 8.45 1i11A4 TRP 13 HA -0.28 0.09 0.64 -0.75 4.62 4.32 1i11A4 TRP 13 HB2 -0.48 -0.05 0.13 -0.04 3.23 2.79 1i11A4 TRP 13 HB3 0.30 0.28 0.32 -0.04 3.23 4.09 1i11A4 TRP 13 HD1 -0.31 0.02 -0.02 -0.04 7.22 6.86 1i11A4 TRP 13 HE1 0.17 0.05 -0.09 -0.04 10.20 10.29 1i11A4 TRP 13 HE3 -0.33 0.18 0.15 -0.04 7.59 7.55 1i11A4 TRP 13 HZ2 0.23 0.14 -0.31 -0.04 7.44 7.46 1i11A4 TRP 13 HZ3 0.11 -0.08 -0.13 -0.04 7.13 7.00 1i11A4 TRP 13 HH2 0.37 0.03 -0.03 -0.04 7.19 7.52 1i11A4 ALA 14 H 0.11 1.11 0.12 -0.55 8.40 9.19 1i11A4 ALA 14 HA -1.42 0.03 0.47 -0.75 4.34 2.66 1i11A4 ALA 14 HB3 -0.50 0.02 -0.06 -0.04 1.41 0.83 1i11A4 LYS 15 H -0.27 0.31 -0.68 -0.55 8.42 7.23 1i11A4 LYS 15 HA -0.20 0.02 0.42 -0.75 4.32 3.81 1i11A4 LYS 15 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.74 1i11A4 LYS 15 HB3 -0.14 0.19 0.19 -0.04 1.79 1.98 1i11A4 LYS 15 HG2 -0.12 0.08 0.25 -0.04 1.46 1.64 1i11A4 LYS 15 HG3 -0.17 -0.18 -0.01 -0.04 1.46 1.06 1i11A4 LYS 15 HD2 -0.09 -0.05 -0.09 -0.04 1.69 1.41 1i11A4 LYS 15 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 1i11A4 LYS 15 HE2 -0.05 0.01 0.13 -0.04 2.99 3.03 1i11A4 LYS 15 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.89 1i11A4 ASP 16 H -0.33 0.26 -0.49 -0.55 8.40 7.29 1i11A4 ASP 16 HA -0.17 0.17 0.74 -0.75 4.63 4.62 1i11A4 ASP 16 HB2 -0.21 0.07 0.09 -0.04 2.71 2.61 1i11A4 ASP 16 HB3 -0.27 0.05 -0.02 -0.04 2.70 2.43 1i11A4 GLU 17 H -0.62 0.31 -0.04 -0.55 8.60 7.71 1i11A4 GLU 17 HA -0.35 0.10 0.41 -0.75 4.29 3.69 1i11A4 GLU 17 HB2 -1.56 0.15 0.23 -0.04 2.09 0.86 1i11A4 GLU 17 HB3 -0.82 -0.01 -0.02 -0.04 1.99 1.09 1i11A4 GLU 17 HG2 -0.40 0.01 0.03 -0.04 2.34 1.94 1i11A4 GLU 17 HG3 -1.22 0.02 -0.05 -0.04 2.34 1.05 1i11A4 ARG 18 H -0.35 0.80 -0.20 -0.55 8.46 8.16 1i11A4 ARG 18 HA -0.10 0.06 0.52 -0.75 4.34 4.07 1i11A4 ARG 18 HB2 -0.08 -0.05 0.02 -0.04 1.90 1.75 1i11A4 ARG 18 HB3 -0.16 -0.04 0.04 -0.04 1.80 1.60 1i11A4 ARG 18 HG2 -0.19 -0.05 -0.02 -0.04 1.67 1.37 1i11A4 ARG 18 HG3 -0.17 -0.06 0.04 -0.04 1.67 1.44 1i11A4 ARG 18 HD2 -0.07 -0.03 -0.22 -0.04 3.22 2.86 1i11A4 ARG 18 HD3 -0.09 -0.09 -0.06 -0.04 3.22 2.95 1i11A4 ARG 19 H -0.17 0.18 -0.57 -0.55 8.46 7.35 1i11A4 ARG 19 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1i11A4 ARG 19 HB2 -0.12 0.07 0.35 -0.04 1.90 2.16 1i11A4 ARG 19 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.67 1i11A4 ARG 19 HG2 -0.06 -0.08 0.06 -0.04 1.67 1.54 1i11A4 ARG 19 HG3 -0.08 0.12 0.12 -0.04 1.67 1.79 1i11A4 ARG 19 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.14 1i11A4 ARG 19 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 1i11A4 LYS 20 H -0.13 0.63 -0.33 -0.55 8.42 8.03 1i11A4 LYS 20 HA -0.05 0.04 0.43 -0.75 4.32 3.98 1i11A4 LYS 20 HB2 -0.12 0.04 0.13 -0.04 1.87 1.88 1i11A4 LYS 20 HB3 -0.05 -0.06 0.07 -0.04 1.79 1.71 1i11A4 LYS 20 HG2 -0.10 -0.02 0.04 -0.04 1.46 1.34 1i11A4 LYS 20 HG3 -0.14 -0.11 -0.13 -0.04 1.46 1.03 1i11A4 LYS 20 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1i11A4 LYS 20 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 1i11A4 LYS 20 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.78 1i11A4 LYS 20 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1i11A4 ILE 21 H -0.04 0.11 -0.78 -0.55 8.25 6.99 1i11A4 ILE 21 HA 0.13 0.15 0.80 -0.75 4.18 4.50 1i11A4 ILE 21 HB -0.01 0.18 0.22 -0.04 1.89 2.24 1i11A4 ILE 21 HG12 0.12 -0.04 -0.02 -0.04 1.49 1.51 1i11A4 ILE 21 HG13 0.10 0.03 -0.04 -0.04 1.21 1.26 1i11A4 ILE 21 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 1i11A4 ILE 21 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1i11A4 LEU 22 H 0.02 1.08 0.14 -0.55 8.37 9.07 1i11A4 LEU 22 HA 0.12 0.27 0.17 -0.75 4.35 4.15 1i11A4 LEU 22 HB2 0.00 0.20 0.14 -0.04 1.64 1.94 1i11A4 LEU 22 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1i11A4 LEU 22 HG 0.04 -0.08 -0.03 -0.04 1.64 1.54 1i11A4 LEU 22 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 1i11A4 LEU 22 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.78 1i11A4 GLN 23 H 0.01 0.26 -0.80 -0.55 8.47 7.39 1i11A4 GLN 23 HA -0.03 0.02 0.34 -0.75 4.36 3.94 1i11A4 GLN 23 HB2 -0.04 -0.05 -0.00 -0.04 2.15 2.02 1i11A4 GLN 23 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 1i11A4 GLN 23 HG2 -0.00 -0.14 -0.57 -0.04 2.40 1.65 1i11A4 GLN 23 HG3 -0.04 0.01 -0.21 -0.04 2.39 2.12 1i11A4 GLN 23 HE21 -0.02 -0.14 0.06 -0.04 6.97 6.83 1i11A4 GLN 23 HE22 -0.01 -0.02 0.07 -0.04 7.69 7.68 1i11A4 ALA 24 H -0.00 0.22 -0.47 -0.55 8.40 7.60 1i11A4 ALA 24 HA -0.27 0.05 0.61 -0.75 4.34 3.98 1i11A4 ALA 24 HB3 -0.14 -0.02 0.13 -0.04 1.41 1.35 1i11A4 PHE 25 H 0.05 0.25 -0.48 -0.55 8.34 7.61 1i11A4 PHE 25 HA 0.01 0.08 0.66 -0.75 4.62 4.62 1i11A4 PHE 25 HB2 0.01 0.00 -0.01 -0.04 3.15 3.11 1i11A4 PHE 25 HB3 0.02 -0.20 0.15 -0.04 3.06 2.99 1i11A4 PHE 25 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.14 1i11A4 PHE 25 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.30 1i11A4 PHE 25 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.25 1i11A4 PRO 26 HA 0.04 0.08 0.40 -0.51 4.44 4.46 1i11A4 PRO 26 HB2 0.01 -0.05 0.03 -0.04 2.28 2.22 1i11A4 PRO 26 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1i11A4 PRO 26 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1i11A4 PRO 26 HG3 -0.04 0.08 0.02 -0.04 2.03 2.05 1i11A4 PRO 26 HD2 -0.05 0.04 -0.02 -0.04 3.68 3.60 1i11A4 PRO 26 HD3 -0.08 0.31 -0.37 -0.04 3.65 3.47 1i11A4 ASP 27 H 0.10 -0.02 -0.66 -0.55 8.40 7.27 1i11A4 ASP 27 HA 0.04 0.18 0.74 -0.75 4.63 4.83 1i11A4 ASP 27 HB2 0.06 0.00 0.02 -0.04 2.71 2.76 1i11A4 ASP 27 HB3 0.06 -0.01 -0.08 -0.04 2.70 2.62 1i11A4 MET 28 H 0.16 0.03 -0.18 -0.55 8.47 7.93 1i11A4 MET 28 HA 0.13 -0.03 0.43 -0.75 4.52 4.29 1i11A4 MET 28 HB2 0.14 -0.02 0.15 -0.04 2.15 2.38 1i11A4 MET 28 HB3 0.09 0.06 0.21 -0.04 2.03 2.35 1i11A4 MET 28 HG2 0.03 -0.10 -0.17 -0.04 2.63 2.35 1i11A4 MET 28 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.54 1i11A4 MET 28 HE3 -0.25 0.01 -0.01 -0.04 2.10 1.81 1i11A4 HIS 29 H 0.32 0.24 0.36 -0.55 8.41 8.79 1i11A4 HIS 29 HA 0.02 0.22 0.45 -0.75 4.63 4.57 1i11A4 HIS 29 HB2 0.01 -0.07 0.17 -0.04 3.26 3.33 1i11A4 HIS 29 HB3 0.02 0.22 0.13 -0.04 3.20 3.52 1i11A4 HIS 29 HD2 0.01 0.06 0.03 -0.04 6.97 7.03 1i11A4 HIS 29 HE1 0.01 0.08 -0.12 -0.04 7.75 7.68 1i11A4 ASN 30 H -0.06 0.22 0.13 -0.55 8.53 8.28 1i11A4 ASN 30 HA -0.10 0.07 0.34 -0.75 4.76 4.31 1i11A4 ASN 30 HB2 -0.15 -0.02 0.19 -0.04 2.88 2.86 1i11A4 ASN 30 HB3 -0.12 0.06 -0.01 -0.04 2.79 2.69 1i11A4 ASN 30 HD21 -0.02 -0.04 0.11 -0.04 7.03 7.04 1i11A4 ASN 30 HD22 -0.03 0.07 0.02 -0.04 7.74 7.76 1i11A4 SER 31 H -0.66 0.14 -0.06 -0.55 8.46 7.34 1i11A4 SER 31 HA -0.14 0.05 0.31 -0.75 4.49 3.95 1i11A4 SER 31 HB2 -0.41 -0.03 0.09 -0.04 3.95 3.57 1i11A4 SER 31 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 1i11A4 ASN 32 H -0.33 0.21 -0.94 -0.55 8.53 6.92 1i11A4 ASN 32 HA 0.03 0.15 0.87 -0.75 4.76 5.05 1i11A4 ASN 32 HB2 0.29 -0.06 0.05 -0.04 2.88 3.13 1i11A4 ASN 32 HB3 0.07 0.01 -0.05 -0.04 2.79 2.78 1i11A4 ASN 32 HD21 0.24 -0.07 -0.18 -0.04 7.03 6.98 1i11A4 ASN 32 HD22 0.09 0.02 -0.05 -0.04 7.74 7.76 1i11A4 ILE 33 H -0.02 0.95 0.12 -0.55 8.25 8.75 1i11A4 ILE 33 HA -0.01 0.01 0.35 -0.75 4.18 3.78 1i11A4 ILE 33 HB -0.03 -0.04 -0.02 -0.04 1.89 1.76 1i11A4 ILE 33 HG12 0.03 0.10 -0.23 -0.04 1.49 1.34 1i11A4 ILE 33 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1i11A4 ILE 33 HG23 -0.03 -0.05 0.01 -0.04 0.93 0.82 1i11A4 ILE 33 HD13 0.02 -0.01 0.02 -0.04 0.88 0.86 1i11A4 SER 34 H -0.02 0.72 -0.56 -0.55 8.46 8.06 1i11A4 SER 34 HA 0.16 -0.07 0.29 -0.75 4.49 4.12 1i11A4 SER 34 HB2 0.00 0.21 -0.11 -0.04 3.95 4.01 1i11A4 SER 34 HB3 0.06 0.03 -0.12 -0.04 3.93 3.85 1i11A4 LYS 35 H 0.04 0.44 -0.19 -0.55 8.42 8.16 1i11A4 LYS 35 HA 0.07 0.02 0.36 -0.75 4.32 4.01 1i11A4 LYS 35 HB2 0.02 0.08 0.04 -0.04 1.87 1.98 1i11A4 LYS 35 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1i11A4 LYS 35 HG2 0.03 -0.07 0.07 -0.04 1.46 1.45 1i11A4 LYS 35 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 1i11A4 LYS 35 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1i11A4 LYS 35 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 1i11A4 LYS 35 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1i11A4 LYS 35 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1i11A4 ILE 36 H 0.05 0.25 -0.45 -0.55 8.25 7.56 1i11A4 ILE 36 HA 0.05 0.07 0.39 -0.75 4.18 3.93 1i11A4 ILE 36 HB 0.01 0.05 0.27 -0.04 1.89 2.18 1i11A4 ILE 36 HG12 -0.15 -0.00 -0.04 -0.04 1.49 1.25 1i11A4 ILE 36 HG13 -0.11 0.01 -0.02 -0.04 1.21 1.04 1i11A4 ILE 36 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1i11A4 ILE 36 HD13 -0.03 0.06 -0.14 -0.04 0.88 0.73 1i11A4 LEU 37 H 0.15 1.15 0.11 -0.55 8.37 9.23 1i11A4 LEU 37 HA 0.36 0.03 0.39 -0.75 4.35 4.37 1i11A4 LEU 37 HB2 0.38 0.09 0.16 -0.04 1.64 2.22 1i11A4 LEU 37 HB3 0.33 -0.10 -0.05 -0.04 1.64 1.78 1i11A4 LEU 37 HG -0.00 0.12 -0.04 -0.04 1.64 1.67 1i11A4 LEU 37 HD13 -0.25 0.02 -0.15 -0.04 0.93 0.51 1i11A4 LEU 37 HD23 -0.31 0.05 -0.05 -0.04 0.89 0.55 1i11A4 GLY 38 H 0.44 0.84 0.03 -0.55 8.43 9.19 1i11A4 GLY 38 HA2 0.13 -0.10 0.34 -0.51 4.01 3.87 1i11A4 GLY 38 HA3 0.06 0.11 0.31 -0.51 4.01 3.98 1i11A4 SER 39 H 0.28 0.20 -1.42 -0.55 8.46 6.97 1i11A4 SER 39 HA 0.12 0.08 0.83 -0.75 4.49 4.78 1i11A4 SER 39 HB2 0.09 0.05 0.07 -0.04 3.95 4.12 1i11A4 SER 39 HB3 0.12 0.13 0.18 -0.04 3.93 4.32 1i11A4 ARG 40 H 0.44 0.39 0.13 -0.55 8.46 8.87 1i11A4 ARG 40 HA 0.28 0.13 0.66 -0.75 4.34 4.65 1i11A4 ARG 40 HB2 0.70 -0.03 0.28 -0.04 1.90 2.80 1i11A4 ARG 40 HB3 0.67 -0.07 0.02 -0.04 1.80 2.37 1i11A4 ARG 40 HG2 0.20 0.02 -0.09 -0.04 1.67 1.76 1i11A4 ARG 40 HG3 0.17 -0.04 -0.15 -0.04 1.67 1.61 1i11A4 ARG 40 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.20 1i11A4 ARG 40 HD3 0.23 -0.02 0.00 -0.04 3.22 3.39 1i11A4 TRP 41 H 0.70 1.01 0.15 -0.55 7.97 9.29 1i11A4 TRP 41 HA -0.96 0.01 0.34 -0.75 4.62 3.25 1i11A4 TRP 41 HB2 0.37 -0.01 -0.06 -0.04 3.23 3.48 1i11A4 TRP 41 HB3 -0.03 0.02 0.07 -0.04 3.23 3.25 1i11A4 TRP 41 HD1 -0.19 0.09 -0.13 -0.04 7.22 6.94 1i11A4 TRP 41 HE1 -0.04 0.03 -0.08 -0.04 10.20 10.07 1i11A4 TRP 41 HE3 -3.65 0.06 -0.07 -0.04 7.59 3.89 1i11A4 TRP 41 HZ2 0.23 0.03 -0.10 -0.04 7.44 7.55 1i11A4 TRP 41 HZ3 -0.77 0.04 -0.05 -0.04 7.13 6.31 1i11A4 TRP 41 HH2 0.25 -0.00 -0.17 -0.04 7.19 7.23 1i11A4 LYS 42 H 0.21 0.34 -0.25 -0.55 8.42 8.16 1i11A4 LYS 42 HA -0.14 -0.00 0.29 -0.75 4.32 3.71 1i11A4 LYS 42 HB2 0.06 0.10 0.08 -0.04 1.87 2.07 1i11A4 LYS 42 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 1i11A4 LYS 42 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1i11A4 LYS 42 HG3 0.11 -0.02 0.12 -0.04 1.46 1.63 1i11A4 LYS 42 HD2 0.02 -0.08 0.04 -0.04 1.69 1.63 1i11A4 LYS 42 HD3 0.04 0.16 0.10 -0.04 1.68 1.94 1i11A4 LYS 42 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1i11A4 LYS 42 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1i11A4 ALA 43 H 0.04 -0.03 -1.33 -0.55 8.40 6.53 1i11A4 ALA 43 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1i11A4 ALA 43 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 1i11A4 MET 44 H -0.33 0.72 -0.69 -0.55 8.47 7.63 1i11A4 MET 44 HA -0.18 0.07 0.60 -0.75 4.52 4.26 1i11A4 MET 44 HB2 -0.96 0.09 0.08 -0.04 2.15 1.32 1i11A4 MET 44 HB3 -0.53 -0.36 0.14 -0.04 2.03 1.24 1i11A4 MET 44 HG2 -0.22 0.18 -0.07 -0.04 2.63 2.48 1i11A4 MET 44 HG3 -1.11 -0.07 0.18 -0.04 2.56 1.52 1i11A4 MET 44 HE3 -0.97 -0.07 -0.16 -0.04 2.10 0.87 1i11A4 THR 45 H -0.39 -0.11 0.01 -0.55 8.28 7.23 1i11A4 THR 45 HA -0.20 0.30 0.69 -0.75 4.39 4.43 1i11A4 THR 45 HB -0.14 -0.16 0.17 -0.04 4.32 4.15 1i11A4 THR 45 HG23 -0.10 0.12 0.04 -0.04 1.22 1.24 1i11A4 ASN 46 H -0.21 -0.07 0.22 -0.55 8.53 7.93 1i11A4 ASN 46 HA -0.28 0.16 0.56 -0.75 4.76 4.45 1i11A4 ASN 46 HB2 -0.17 0.04 0.00 -0.04 2.88 2.71 1i11A4 ASN 46 HB3 -0.16 0.21 -0.04 -0.04 2.79 2.76 1i11A4 ASN 46 HD21 -0.10 0.07 -0.03 -0.04 7.03 6.94 1i11A4 ASN 46 HD22 -0.12 0.12 -0.27 -0.04 7.74 7.43 1i11A4 LEU 47 H -0.15 0.14 0.22 -0.55 8.37 8.04 1i11A4 LEU 47 HA -0.14 0.16 0.51 -0.75 4.35 4.12 1i11A4 LEU 47 HB2 -0.09 0.04 0.15 -0.04 1.64 1.69 1i11A4 LEU 47 HB3 -0.09 0.02 0.07 -0.04 1.64 1.60 1i11A4 LEU 47 HG -0.09 0.00 0.19 -0.04 1.64 1.70 1i11A4 LEU 47 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1i11A4 LEU 47 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.81 1i11A4 GLU 48 H -0.22 -0.18 -0.28 -0.55 8.60 7.38 1i11A4 GLU 48 HA -0.14 0.23 0.62 -0.75 4.29 4.24 1i11A4 GLU 48 HB2 -0.25 -0.24 0.12 -0.04 2.09 1.68 1i11A4 GLU 48 HB3 -0.04 0.11 -0.02 -0.04 1.99 2.01 1i11A4 GLU 48 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1i11A4 GLU 48 HG3 -0.08 -0.09 -0.01 -0.04 2.34 2.11 1i11A4 LYS 49 H -0.39 0.00 -0.18 -0.55 8.42 7.30 1i11A4 LYS 49 HA -0.26 0.11 0.48 -0.75 4.32 3.89 1i11A4 LYS 49 HB2 0.44 -0.05 0.05 -0.04 1.87 2.27 1i11A4 LYS 49 HB3 -0.86 0.03 -0.02 -0.04 1.79 0.90 1i11A4 LYS 49 HG2 -0.33 0.09 -0.08 -0.04 1.46 1.09 1i11A4 LYS 49 HG3 -0.42 -0.21 -0.10 -0.04 1.46 0.69 1i11A4 LYS 49 HD2 -0.38 0.37 -0.33 -0.04 1.69 1.31 1i11A4 LYS 49 HD3 -0.62 -0.10 -0.31 -0.04 1.68 0.61 1i11A4 LYS 49 HE2 -0.31 0.04 -0.00 -0.04 2.99 2.67 1i11A4 LYS 49 HE3 -0.35 -0.01 0.04 -0.04 2.99 2.64 1i11A4 GLN 50 H -0.35 0.09 -1.08 -0.55 8.47 6.59 1i11A4 GLN 50 HA -0.21 0.05 0.41 -0.75 4.36 3.86 1i11A4 GLN 50 HB2 -0.19 0.15 0.09 -0.04 2.15 2.15 1i11A4 GLN 50 HB3 -0.12 0.00 0.00 -0.04 2.02 1.86 1i11A4 GLN 50 HG2 -0.11 -0.05 0.05 -0.04 2.40 2.25 1i11A4 GLN 50 HG3 -0.17 0.07 0.02 -0.04 2.39 2.27 1i11A4 GLN 50 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.84 1i11A4 GLN 50 HE22 -0.06 0.01 0.01 -0.04 7.69 7.61 1i11A4 PRO 51 HA 0.05 0.09 0.51 -0.51 4.44 4.58 1i11A4 PRO 51 HB2 0.16 0.04 0.00 -0.04 2.28 2.45 1i11A4 PRO 51 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1i11A4 PRO 51 HG2 -0.41 0.09 0.08 -0.04 2.03 1.75 1i11A4 PRO 51 HG3 -0.09 0.08 0.10 -0.04 2.03 2.09 1i11A4 PRO 51 HD2 -0.70 0.28 -0.14 -0.04 3.68 3.08 1i11A4 PRO 51 HD3 -0.23 0.20 0.13 -0.04 3.65 3.71 1i11A4 TYR 52 H -0.38 0.25 -0.42 -0.55 8.29 7.18 1i11A4 TYR 52 HA 0.20 0.12 0.46 -0.75 4.56 4.58 1i11A4 TYR 52 HB2 0.52 -0.01 0.01 -0.04 3.06 3.54 1i11A4 TYR 52 HB3 0.38 0.04 0.15 -0.04 2.98 3.51 1i11A4 TYR 52 HD2 0.34 -0.06 -0.17 -0.04 7.15 7.21 1i11A4 TYR 52 HE2 0.20 -0.06 -0.09 -0.04 6.85 6.86 1i11A4 TYR 53 H 0.31 0.23 -0.87 -0.55 8.29 7.40 1i11A4 TYR 53 HA 0.14 -0.02 0.69 -0.75 4.56 4.61 1i11A4 TYR 53 HB2 0.05 0.38 0.28 -0.04 3.06 3.72 1i11A4 TYR 53 HB3 0.05 -0.02 0.04 -0.04 2.98 3.01 1i11A4 TYR 53 HD2 0.15 0.02 -0.04 -0.04 7.15 7.24 1i11A4 TYR 53 HE2 0.26 -0.02 -0.00 -0.04 6.85 7.04 1i11A4 GLU 54 H 0.19 0.31 0.05 -0.55 8.60 8.59 1i11A4 GLU 54 HA 0.08 0.08 0.48 -0.75 4.29 4.18 1i11A4 GLU 54 HB2 0.06 0.03 0.05 -0.04 2.09 2.19 1i11A4 GLU 54 HB3 0.08 0.04 0.14 -0.04 1.99 2.21 1i11A4 GLU 54 HG2 0.12 0.05 0.26 -0.04 2.34 2.74 1i11A4 GLU 54 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 1i11A4 GLU 55 H 0.14 0.41 -0.19 -0.55 8.60 8.42 1i11A4 GLU 55 HA 0.06 0.07 0.38 -0.75 4.29 4.05 1i11A4 GLU 55 HB2 0.17 0.03 0.03 -0.04 2.09 2.28 1i11A4 GLU 55 HB3 0.09 0.00 0.05 -0.04 1.99 2.09 1i11A4 GLU 55 HG2 0.08 -0.01 0.02 -0.04 2.34 2.39 1i11A4 GLU 55 HG3 0.13 0.08 0.08 -0.04 2.34 2.59 1i11A4 GLN 56 H 0.08 0.15 -1.11 -0.55 8.47 7.04 1i11A4 GLN 56 HA 0.01 0.11 0.52 -0.75 4.36 4.24 1i11A4 GLN 56 HB2 -0.03 -0.10 -0.15 -0.04 2.15 1.84 1i11A4 GLN 56 HB3 -0.05 0.23 0.28 -0.04 2.02 2.44 1i11A4 GLN 56 HG2 -0.21 -0.21 0.11 -0.04 2.40 2.04 1i11A4 GLN 56 HG3 -0.11 0.08 -0.04 -0.04 2.39 2.28 1i11A4 GLN 56 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.84 1i11A4 GLN 56 HE22 -0.02 0.10 -0.12 -0.04 7.69 7.61 1i11A4 ALA 57 H -0.02 0.60 0.15 -0.55 8.40 8.59 1i11A4 ALA 57 HA -0.02 0.00 0.34 -0.75 4.34 3.91 1i11A4 ALA 57 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1i11A4 ARG 58 H 0.02 0.25 -0.90 -0.55 8.46 7.28 1i11A4 ARG 58 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1i11A4 ARG 58 HB2 0.03 0.06 0.09 -0.04 1.90 2.05 1i11A4 ARG 58 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 1i11A4 ARG 58 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1i11A4 ARG 58 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 1i11A4 ARG 58 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1i11A4 ARG 58 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1i11A4 LEU 59 H 0.01 0.38 -0.03 -0.55 8.37 8.18 1i11A4 LEU 59 HA -0.01 0.05 0.41 -0.75 4.35 4.05 1i11A4 LEU 59 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.63 1i11A4 LEU 59 HB3 -0.00 0.01 0.14 -0.04 1.64 1.74 1i11A4 LEU 59 HG 0.01 0.17 0.32 -0.04 1.64 2.10 1i11A4 LEU 59 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.61 1i11A4 LEU 59 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1i11A4 SER 60 H 0.01 0.65 -0.40 -0.55 8.46 8.17 1i11A4 SER 60 HA 0.08 0.07 0.51 -0.75 4.49 4.40 1i11A4 SER 60 HB2 -0.01 0.10 -0.15 -0.04 3.95 3.85 1i11A4 SER 60 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 1i11A4 LYS 61 H -0.00 0.46 -0.26 -0.55 8.42 8.06 1i11A4 LYS 61 HA -0.03 -0.01 0.47 -0.75 4.32 4.00 1i11A4 LYS 61 HB2 -0.01 0.23 0.27 -0.04 1.87 2.32 1i11A4 LYS 61 HB3 -0.01 0.06 0.19 -0.04 1.79 1.99 1i11A4 LYS 61 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.40 1i11A4 LYS 61 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.32 1i11A4 LYS 61 HD2 -0.02 -0.04 0.09 -0.04 1.69 1.68 1i11A4 LYS 61 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1i11A4 LYS 61 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1i11A4 LYS 61 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1i11A4 GLN 62 H -0.02 0.44 -0.16 -0.55 8.47 8.18 1i11A4 GLN 62 HA -0.09 0.07 0.45 -0.75 4.36 4.03 1i11A4 GLN 62 HB2 -0.06 0.01 0.06 -0.04 2.15 2.11 1i11A4 GLN 62 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 1i11A4 GLN 62 HG2 -0.02 0.19 0.07 -0.04 2.40 2.60 1i11A4 GLN 62 HG3 -0.03 0.16 -0.01 -0.04 2.39 2.47 1i11A4 GLN 62 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1i11A4 GLN 62 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1i11A4 HIS 63 H 0.00 0.11 -0.84 -0.55 8.41 7.15 1i11A4 HIS 63 HA -0.27 0.08 0.50 -0.75 4.63 4.19 1i11A4 HIS 63 HB2 -0.06 0.31 0.24 -0.04 3.26 3.72 1i11A4 HIS 63 HB3 -0.08 -0.04 0.22 -0.04 3.20 3.26 1i11A4 HIS 63 HD2 0.00 -0.03 0.06 -0.04 6.97 6.96 1i11A4 HIS 63 HE1 0.19 0.00 -0.08 -0.04 7.75 7.82 1i11A4 LEU 64 H -0.09 0.36 0.03 -0.55 8.37 8.12 1i11A4 LEU 64 HA -0.19 0.24 0.29 -0.75 4.35 3.93 1i11A4 LEU 64 HB2 -0.10 0.02 0.08 -0.04 1.64 1.60 1i11A4 LEU 64 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.43 1i11A4 LEU 64 HG -0.37 -0.02 -0.07 -0.04 1.64 1.15 1i11A4 LEU 64 HD13 -0.11 0.02 0.04 -0.04 0.93 0.83 1i11A4 LEU 64 HD23 -0.15 0.00 -0.00 -0.04 0.89 0.70 1i11A4 GLU 65 H -0.12 0.31 -0.09 -0.55 8.60 8.15 1i11A4 GLU 65 HA -0.07 -0.02 0.30 -0.75 4.29 3.75 1i11A4 GLU 65 HB2 -0.09 0.21 0.15 -0.04 2.09 2.31 1i11A4 GLU 65 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.84 1i11A4 GLU 65 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.27 1i11A4 GLU 65 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 1i11A4 LYS 66 H -0.33 0.03 -1.14 -0.55 8.42 6.42 1i11A4 LYS 66 HA -0.12 0.06 0.66 -0.75 4.32 4.17 1i11A4 LYS 66 HB2 -1.25 0.23 0.11 -0.04 1.87 0.92 1i11A4 LYS 66 HB3 -0.26 -0.09 0.02 -0.04 1.79 1.42 1i11A4 LYS 66 HG2 -0.18 -0.19 -0.16 -0.04 1.46 0.89 1i11A4 LYS 66 HG3 -0.19 0.12 0.12 -0.04 1.46 1.47 1i11A4 LYS 66 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1i11A4 LYS 66 HD3 -0.03 -0.08 -0.03 -0.04 1.68 1.50 1i11A4 LYS 66 HE2 0.04 -0.05 0.02 -0.04 2.99 2.96 1i11A4 LYS 66 HE3 0.17 0.07 0.03 -0.04 2.99 3.21 1i11A4 TYR 67 H -0.75 0.42 -0.10 -0.55 8.29 7.31 1i11A4 TYR 67 HA 0.03 0.10 0.68 -0.75 4.56 4.61 1i11A4 TYR 67 HB2 -0.09 -0.08 0.05 -0.04 3.06 2.90 1i11A4 TYR 67 HB3 -0.11 -0.01 0.01 -0.04 2.98 2.82 1i11A4 TYR 67 HD2 -0.12 0.02 -0.18 -0.04 7.15 6.83 1i11A4 TYR 67 HE2 -0.18 -0.09 0.01 -0.04 6.85 6.55 1i11A4 PRO 68 HA -0.03 0.06 0.53 -0.51 4.44 4.49 1i11A4 PRO 68 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 1i11A4 PRO 68 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1i11A4 PRO 68 HG2 0.04 -0.10 0.05 -0.04 2.03 1.98 1i11A4 PRO 68 HG3 0.00 0.10 -0.01 -0.04 2.03 2.08 1i11A4 PRO 68 HD2 0.11 0.06 -0.01 -0.04 3.68 3.80 1i11A4 PRO 68 HD3 0.00 0.37 -0.27 -0.04 3.65 3.71 1i11A4 ASP 69 H 0.05 0.16 0.01 -0.55 8.40 8.07 1i11A4 ASP 69 HA 0.04 0.19 0.65 -0.75 4.63 4.75 1i11A4 ASP 69 HB2 -0.00 0.01 0.18 -0.04 2.71 2.85 1i11A4 ASP 69 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1i11A4 TYR 70 H 0.27 0.42 -0.75 -0.55 8.29 7.69 1i11A4 TYR 70 HA 0.11 0.09 0.13 -0.75 4.56 4.12 1i11A4 TYR 70 HB2 0.30 0.03 -0.03 -0.04 3.06 3.32 1i11A4 TYR 70 HB3 0.25 0.10 -0.13 -0.04 2.98 3.16 1i11A4 TYR 70 HD2 0.10 0.03 -0.03 -0.04 7.15 7.21 1i11A4 TYR 70 HE2 0.01 -0.05 0.01 -0.04 6.85 6.77