============================================================================= 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 8.557 -12.316 -8.483 -99.200 -91.000 PHE 10 1.000 5.200 8.311 -11.407 -99.200 -91.000 TRP 13 1.040 0.327 8.735 -16.706 -99.200 -91.000 TRP6 13 1.020 2.499 9.463 -15.990 -99.200 -91.000 PHE 25 1.000 12.716 11.439 -25.091 -99.200 -91.000 HIS 29 0.900 19.066 4.421 -16.449 -99.200 -91.000 TRP 41 1.040 1.422 11.485 -11.204 -99.200 -91.000 TRP6 41 1.020 -0.081 9.957 -12.252 -99.200 -91.000 TYR 52 0.840 -4.402 7.303 -16.807 -99.200 -91.000 TYR 53 0.840 -5.124 7.262 -7.457 -99.200 -91.000 HIS 63 0.900 2.718 -7.689 -7.548 -99.200 -91.000 TYR 67 0.840 4.120 -10.451 -4.141 -99.200 -91.000 TYR 70 0.840 9.539 -14.998 -3.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A3 PRO 1 HA -0.11 -0.00 0.16 -0.51 4.44 3.98 1i11A3 PRO 1 HB2 -0.13 -0.08 -0.10 -0.04 2.28 1.94 1i11A3 PRO 1 HB3 -0.09 0.01 0.00 -0.04 2.02 1.89 1i11A3 PRO 1 HG2 -0.16 -0.02 0.05 -0.04 2.03 1.85 1i11A3 PRO 1 HG3 -0.12 0.01 0.02 -0.04 2.03 1.90 1i11A3 PRO 1 HD2 -0.29 -0.01 0.06 -0.04 3.68 3.41 1i11A3 PRO 1 HD3 -0.18 0.02 0.04 -0.04 3.65 3.49 1i11A3 HIS 2 H -0.42 0.13 0.07 -0.55 8.41 7.65 1i11A3 HIS 2 HA -0.11 0.01 0.32 -0.75 4.63 4.10 1i11A3 HIS 2 HB2 -0.04 0.20 0.11 -0.04 3.26 3.50 1i11A3 HIS 2 HB3 -0.33 -0.01 0.14 -0.04 3.20 2.96 1i11A3 HIS 2 HD2 -0.01 0.03 -0.17 -0.04 6.97 6.78 1i11A3 HIS 2 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 1i11A3 ILE 3 H -0.04 0.05 -0.05 -0.55 8.25 7.66 1i11A3 ILE 3 HA -0.14 0.25 0.79 -0.75 4.18 4.32 1i11A3 ILE 3 HB 0.01 -0.02 -0.19 -0.04 1.89 1.65 1i11A3 ILE 3 HG12 -0.05 0.26 -0.61 -0.04 1.49 1.05 1i11A3 ILE 3 HG13 -0.05 -0.12 -0.18 -0.04 1.21 0.81 1i11A3 ILE 3 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.89 1i11A3 ILE 3 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.70 1i11A3 LYS 4 H 0.10 0.19 0.03 -0.55 8.42 8.18 1i11A3 LYS 4 HA 0.32 0.11 0.39 -0.75 4.32 4.38 1i11A3 LYS 4 HB2 0.10 -0.00 0.15 -0.04 1.87 2.08 1i11A3 LYS 4 HB3 0.10 -0.02 0.10 -0.04 1.79 1.92 1i11A3 LYS 4 HG2 0.15 0.04 -0.06 -0.04 1.46 1.55 1i11A3 LYS 4 HG3 0.14 0.02 -0.03 -0.04 1.46 1.55 1i11A3 LYS 4 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 1i11A3 LYS 4 HD3 0.07 0.02 -0.00 -0.04 1.68 1.73 1i11A3 LYS 4 HE2 0.12 0.02 0.01 -0.04 2.99 3.09 1i11A3 LYS 4 HE3 0.08 -0.02 0.03 -0.04 2.99 3.04 1i11A3 ARG 5 H 0.06 0.53 0.17 -0.55 8.46 8.67 1i11A3 ARG 5 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1i11A3 ARG 5 HB2 -0.07 0.08 0.13 -0.04 1.90 2.01 1i11A3 ARG 5 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.66 1i11A3 ARG 5 HG2 -0.02 -0.00 -0.07 -0.04 1.67 1.53 1i11A3 ARG 5 HG3 -0.06 0.00 -0.01 -0.04 1.67 1.56 1i11A3 ARG 5 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1i11A3 ARG 5 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1i11A3 PRO 6 HA -0.02 -0.02 0.40 -0.51 4.44 4.29 1i11A3 PRO 6 HB2 0.02 0.05 0.06 -0.04 2.28 2.36 1i11A3 PRO 6 HB3 -0.04 0.04 -0.04 -0.04 2.02 1.95 1i11A3 PRO 6 HG2 0.03 0.08 -0.02 -0.04 2.03 2.08 1i11A3 PRO 6 HG3 -0.08 0.07 0.02 -0.04 2.03 2.00 1i11A3 PRO 6 HD2 0.05 0.04 0.09 -0.04 3.68 3.82 1i11A3 PRO 6 HD3 -0.08 0.11 0.17 -0.04 3.65 3.82 1i11A3 MET 7 H 0.02 0.34 0.11 -0.55 8.47 8.39 1i11A3 MET 7 HA 0.07 0.19 0.66 -0.75 4.52 4.69 1i11A3 MET 7 HB2 0.04 0.03 0.05 -0.04 2.15 2.23 1i11A3 MET 7 HB3 0.05 -0.03 -0.01 -0.04 2.03 1.99 1i11A3 MET 7 HG2 0.08 -0.00 -0.18 -0.04 2.63 2.48 1i11A3 MET 7 HG3 0.06 0.35 -0.13 -0.04 2.56 2.80 1i11A3 MET 7 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 1i11A3 ASN 8 H -0.00 0.00 0.13 -0.55 8.53 8.12 1i11A3 ASN 8 HA -0.03 0.30 0.91 -0.75 4.76 5.19 1i11A3 ASN 8 HB2 -0.19 -0.26 0.07 -0.04 2.88 2.45 1i11A3 ASN 8 HB3 -0.05 0.17 0.07 -0.04 2.79 2.94 1i11A3 ASN 8 HD21 0.01 0.11 -0.16 -0.04 7.03 6.94 1i11A3 ASN 8 HD22 0.01 0.14 0.06 -0.04 7.74 7.90 1i11A3 ALA 9 H -0.48 0.25 0.14 -0.55 8.40 7.76 1i11A3 ALA 9 HA -0.03 0.26 0.42 -0.75 4.34 4.24 1i11A3 ALA 9 HB3 -0.10 -0.04 -0.18 -0.04 1.41 1.04 1i11A3 PHE 10 H -0.48 0.03 -0.61 -0.55 8.34 6.74 1i11A3 PHE 10 HA -1.92 0.12 0.43 -0.75 4.62 2.50 1i11A3 PHE 10 HB2 -2.19 0.07 0.06 -0.04 3.15 1.05 1i11A3 PHE 10 HB3 -0.70 -0.05 0.12 -0.04 3.06 2.39 1i11A3 PHE 10 HD2 -0.67 -0.03 -0.03 -0.04 7.28 6.51 1i11A3 PHE 10 HE2 0.16 0.07 -0.52 -0.04 7.38 7.05 1i11A3 PHE 10 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.32 1i11A3 MET 11 H -0.04 0.17 0.01 -0.55 8.47 8.06 1i11A3 MET 11 HA -0.49 0.04 0.28 -0.75 4.52 3.59 1i11A3 MET 11 HB2 -0.05 0.00 0.07 -0.04 2.15 2.13 1i11A3 MET 11 HB3 -0.10 0.05 -0.02 -0.04 2.03 1.93 1i11A3 MET 11 HG2 0.08 -0.04 0.01 -0.04 2.63 2.64 1i11A3 MET 11 HG3 0.17 -0.03 0.10 -0.04 2.56 2.76 1i11A3 MET 11 HE3 0.12 -0.01 -0.00 -0.04 2.10 2.17 1i11A3 VAL 12 H -0.14 0.01 -1.21 -0.55 8.24 6.34 1i11A3 VAL 12 HA -0.07 0.11 0.51 -0.75 4.13 3.93 1i11A3 VAL 12 HB 0.02 -0.08 0.17 -0.04 2.12 2.19 1i11A3 VAL 12 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.82 1i11A3 VAL 12 HG23 0.00 0.05 -0.12 -0.04 0.95 0.84 1i11A3 TRP 13 H 0.14 0.89 0.21 -0.55 7.97 8.67 1i11A3 TRP 13 HA -0.29 0.09 0.62 -0.75 4.62 4.28 1i11A3 TRP 13 HB2 -0.26 -0.04 0.13 -0.04 3.23 3.02 1i11A3 TRP 13 HB3 0.28 0.26 0.29 -0.04 3.23 4.01 1i11A3 TRP 13 HD1 -0.28 0.03 -0.03 -0.04 7.22 6.89 1i11A3 TRP 13 HE1 0.14 0.05 -0.10 -0.04 10.20 10.25 1i11A3 TRP 13 HE3 -0.45 0.14 0.13 -0.04 7.59 7.37 1i11A3 TRP 13 HZ2 0.19 0.13 -0.30 -0.04 7.44 7.42 1i11A3 TRP 13 HZ3 -0.23 -0.09 -0.16 -0.04 7.13 6.61 1i11A3 TRP 13 HH2 0.32 0.13 0.05 -0.04 7.19 7.65 1i11A3 ALA 14 H 0.08 1.16 0.10 -0.55 8.40 9.20 1i11A3 ALA 14 HA -1.48 0.03 0.44 -0.75 4.34 2.57 1i11A3 ALA 14 HB3 -0.63 0.01 -0.08 -0.04 1.41 0.67 1i11A3 LYS 15 H -0.29 0.29 -0.80 -0.55 8.42 7.07 1i11A3 LYS 15 HA -0.22 0.02 0.42 -0.75 4.32 3.79 1i11A3 LYS 15 HB2 -0.14 -0.06 0.10 -0.04 1.87 1.73 1i11A3 LYS 15 HB3 -0.16 0.39 0.24 -0.04 1.79 2.22 1i11A3 LYS 15 HG2 -0.11 0.02 0.12 -0.04 1.46 1.45 1i11A3 LYS 15 HG3 -0.19 -0.13 0.06 -0.04 1.46 1.16 1i11A3 LYS 15 HD2 -0.15 -0.06 -0.41 -0.04 1.69 1.03 1i11A3 LYS 15 HD3 -0.12 -0.05 -0.22 -0.04 1.68 1.24 1i11A3 LYS 15 HE2 -0.08 0.05 0.01 -0.04 2.99 2.93 1i11A3 LYS 15 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.81 1i11A3 ASP 16 H -0.35 0.30 -0.35 -0.55 8.40 7.46 1i11A3 ASP 16 HA -0.19 0.15 0.71 -0.75 4.63 4.54 1i11A3 ASP 16 HB2 -0.19 0.04 0.07 -0.04 2.71 2.58 1i11A3 ASP 16 HB3 -0.32 0.09 0.08 -0.04 2.70 2.51 1i11A3 GLU 17 H -0.63 0.32 -0.12 -0.55 8.60 7.62 1i11A3 GLU 17 HA -0.37 0.09 0.40 -0.75 4.29 3.66 1i11A3 GLU 17 HB2 -1.55 0.13 0.21 -0.04 2.09 0.84 1i11A3 GLU 17 HB3 -0.83 -0.02 -0.03 -0.04 1.99 1.07 1i11A3 GLU 17 HG2 -0.42 0.01 0.01 -0.04 2.34 1.90 1i11A3 GLU 17 HG3 -1.29 0.02 -0.05 -0.04 2.34 0.98 1i11A3 ARG 18 H -0.36 0.57 -0.39 -0.55 8.46 7.73 1i11A3 ARG 18 HA -0.13 0.01 0.40 -0.75 4.34 3.86 1i11A3 ARG 18 HB2 -0.21 0.21 0.21 -0.04 1.90 2.06 1i11A3 ARG 18 HB3 -0.12 0.00 -0.06 -0.04 1.80 1.58 1i11A3 ARG 18 HG2 -0.14 -0.07 -0.00 -0.04 1.67 1.41 1i11A3 ARG 18 HG3 -0.18 -0.01 -0.06 -0.04 1.67 1.37 1i11A3 ARG 18 HD2 -0.08 0.04 -0.06 -0.04 3.22 3.09 1i11A3 ARG 18 HD3 -0.07 -0.07 -0.07 -0.04 3.22 2.96 1i11A3 ARG 19 H -0.16 0.30 -0.33 -0.55 8.46 7.72 1i11A3 ARG 19 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1i11A3 ARG 19 HB2 -0.12 0.10 0.24 -0.04 1.90 2.08 1i11A3 ARG 19 HB3 -0.08 0.01 -0.03 -0.04 1.80 1.66 1i11A3 ARG 19 HG2 -0.07 -0.04 0.03 -0.04 1.67 1.55 1i11A3 ARG 19 HG3 -0.09 0.05 0.07 -0.04 1.67 1.67 1i11A3 ARG 19 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.12 1i11A3 ARG 19 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.12 1i11A3 LYS 20 H -0.15 0.76 -0.23 -0.55 8.42 8.25 1i11A3 LYS 20 HA -0.06 0.02 0.39 -0.75 4.32 3.91 1i11A3 LYS 20 HB2 -0.16 -0.05 0.16 -0.04 1.87 1.78 1i11A3 LYS 20 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 1i11A3 LYS 20 HG2 -0.12 0.00 0.04 -0.04 1.46 1.35 1i11A3 LYS 20 HG3 -0.16 -0.12 -0.17 -0.04 1.46 0.96 1i11A3 LYS 20 HD2 -0.06 0.00 0.03 -0.04 1.69 1.62 1i11A3 LYS 20 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.55 1i11A3 LYS 20 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1i11A3 LYS 20 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.83 1i11A3 ILE 21 H -0.05 0.27 -0.69 -0.55 8.25 7.24 1i11A3 ILE 21 HA 0.16 0.12 0.80 -0.75 4.18 4.52 1i11A3 ILE 21 HB -0.01 0.33 0.18 -0.04 1.89 2.36 1i11A3 ILE 21 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.42 1i11A3 ILE 21 HG13 0.27 0.01 0.02 -0.04 1.21 1.47 1i11A3 ILE 21 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 1i11A3 ILE 21 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 1i11A3 LEU 22 H 0.02 1.09 0.21 -0.55 8.37 9.14 1i11A3 LEU 22 HA 0.11 0.27 0.20 -0.75 4.35 4.18 1i11A3 LEU 22 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 1i11A3 LEU 22 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 1i11A3 LEU 22 HG 0.03 -0.08 -0.04 -0.04 1.64 1.51 1i11A3 LEU 22 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1i11A3 LEU 22 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1i11A3 GLN 23 H -0.01 0.31 -0.81 -0.55 8.47 7.40 1i11A3 GLN 23 HA -0.05 0.01 0.37 -0.75 4.36 3.94 1i11A3 GLN 23 HB2 -0.06 -0.07 0.01 -0.04 2.15 1.99 1i11A3 GLN 23 HB3 -0.05 0.10 0.06 -0.04 2.02 2.09 1i11A3 GLN 23 HG2 -0.04 -0.05 -0.38 -0.04 2.40 1.89 1i11A3 GLN 23 HG3 -0.09 -0.00 -0.21 -0.04 2.39 2.04 1i11A3 GLN 23 HE21 -0.04 -0.16 0.07 -0.04 6.97 6.80 1i11A3 GLN 23 HE22 -0.04 0.10 0.15 -0.04 7.69 7.87 1i11A3 ALA 24 H -0.09 0.25 -0.34 -0.55 8.40 7.68 1i11A3 ALA 24 HA -0.41 0.03 0.57 -0.75 4.34 3.78 1i11A3 ALA 24 HB3 -0.49 -0.01 0.15 -0.04 1.41 1.01 1i11A3 PHE 25 H -0.04 0.26 -0.69 -0.55 8.34 7.31 1i11A3 PHE 25 HA -0.00 0.07 0.62 -0.75 4.62 4.55 1i11A3 PHE 25 HB2 0.00 -0.01 0.06 -0.04 3.15 3.17 1i11A3 PHE 25 HB3 0.01 -0.17 0.14 -0.04 3.06 3.00 1i11A3 PHE 25 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.15 1i11A3 PHE 25 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.30 1i11A3 PHE 25 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 1i11A3 PRO 26 HA 0.03 0.10 0.42 -0.51 4.44 4.47 1i11A3 PRO 26 HB2 -0.00 -0.06 0.04 -0.04 2.28 2.22 1i11A3 PRO 26 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 1i11A3 PRO 26 HG2 -0.01 -0.06 -0.01 -0.04 2.03 1.91 1i11A3 PRO 26 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1i11A3 PRO 26 HD2 -0.03 0.02 0.00 -0.04 3.68 3.64 1i11A3 PRO 26 HD3 -0.09 0.35 -0.28 -0.04 3.65 3.58 1i11A3 ASP 27 H 0.09 -0.02 -0.66 -0.55 8.40 7.26 1i11A3 ASP 27 HA 0.02 0.18 0.74 -0.75 4.63 4.82 1i11A3 ASP 27 HB2 0.05 0.01 0.02 -0.04 2.71 2.74 1i11A3 ASP 27 HB3 0.03 -0.02 -0.08 -0.04 2.70 2.59 1i11A3 MET 28 H 0.13 0.02 -0.19 -0.55 8.47 7.89 1i11A3 MET 28 HA 0.09 -0.06 0.41 -0.75 4.52 4.21 1i11A3 MET 28 HB2 0.13 -0.03 0.15 -0.04 2.15 2.37 1i11A3 MET 28 HB3 0.09 0.08 0.23 -0.04 2.03 2.39 1i11A3 MET 28 HG2 0.02 -0.10 -0.17 -0.04 2.63 2.34 1i11A3 MET 28 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 1i11A3 MET 28 HE3 -0.20 0.01 -0.01 -0.04 2.10 1.86 1i11A3 HIS 29 H 0.21 0.21 0.34 -0.55 8.41 8.63 1i11A3 HIS 29 HA 0.00 0.23 0.42 -0.75 4.63 4.53 1i11A3 HIS 29 HB2 -0.00 -0.05 0.20 -0.04 3.26 3.37 1i11A3 HIS 29 HB3 0.00 0.24 0.15 -0.04 3.20 3.55 1i11A3 HIS 29 HD2 0.00 -0.10 -0.15 -0.04 6.97 6.67 1i11A3 HIS 29 HE1 -0.00 0.08 0.03 -0.04 7.75 7.82 1i11A3 ASN 30 H -0.26 0.20 0.15 -0.55 8.53 8.07 1i11A3 ASN 30 HA -0.14 0.11 0.45 -0.75 4.76 4.42 1i11A3 ASN 30 HB2 -0.18 0.05 0.00 -0.04 2.88 2.72 1i11A3 ASN 30 HB3 -0.14 0.09 0.11 -0.04 2.79 2.81 1i11A3 ASN 30 HD21 -0.16 0.06 0.03 -0.04 7.03 6.93 1i11A3 ASN 30 HD22 -0.13 0.08 0.07 -0.04 7.74 7.71 1i11A3 SER 31 H -0.96 0.15 0.04 -0.55 8.46 7.14 1i11A3 SER 31 HA -0.11 0.06 0.30 -0.75 4.49 3.99 1i11A3 SER 31 HB2 -0.19 -0.02 0.12 -0.04 3.95 3.81 1i11A3 SER 31 HB3 0.39 0.05 -0.10 -0.04 3.93 4.24 1i11A3 ASN 32 H -0.03 -0.03 -1.12 -0.55 8.53 6.79 1i11A3 ASN 32 HA 0.05 0.19 0.85 -0.75 4.76 5.09 1i11A3 ASN 32 HB2 0.29 -0.09 -0.03 -0.04 2.88 3.01 1i11A3 ASN 32 HB3 0.07 0.05 -0.09 -0.04 2.79 2.79 1i11A3 ASN 32 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 1i11A3 ASN 32 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 1i11A3 ILE 33 H 0.02 0.80 0.09 -0.55 8.25 8.61 1i11A3 ILE 33 HA -0.02 0.01 0.38 -0.75 4.18 3.80 1i11A3 ILE 33 HB -0.04 -0.04 0.11 -0.04 1.89 1.89 1i11A3 ILE 33 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.37 1i11A3 ILE 33 HG13 0.02 -0.03 0.03 -0.04 1.21 1.18 1i11A3 ILE 33 HG23 -0.04 -0.04 -0.02 -0.04 0.93 0.79 1i11A3 ILE 33 HD13 0.03 -0.02 0.04 -0.04 0.88 0.89 1i11A3 SER 34 H -0.02 0.68 -0.41 -0.55 8.46 8.16 1i11A3 SER 34 HA 0.10 -0.06 0.33 -0.75 4.49 4.11 1i11A3 SER 34 HB2 -0.00 0.19 -0.08 -0.04 3.95 4.01 1i11A3 SER 34 HB3 0.05 0.02 -0.14 -0.04 3.93 3.81 1i11A3 LYS 35 H 0.04 0.42 -0.28 -0.55 8.42 8.04 1i11A3 LYS 35 HA 0.06 0.01 0.36 -0.75 4.32 4.00 1i11A3 LYS 35 HB2 0.02 0.14 0.08 -0.04 1.87 2.07 1i11A3 LYS 35 HB3 0.03 -0.02 0.03 -0.04 1.79 1.78 1i11A3 LYS 35 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1i11A3 LYS 35 HG3 0.02 0.11 0.10 -0.04 1.46 1.65 1i11A3 LYS 35 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 1i11A3 LYS 35 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1i11A3 LYS 35 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1i11A3 LYS 35 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1i11A3 ILE 36 H 0.04 0.25 -0.53 -0.55 8.25 7.46 1i11A3 ILE 36 HA 0.04 0.08 0.42 -0.75 4.18 3.97 1i11A3 ILE 36 HB -0.01 0.10 0.29 -0.04 1.89 2.24 1i11A3 ILE 36 HG12 -0.23 0.02 -0.03 -0.04 1.49 1.20 1i11A3 ILE 36 HG13 -0.10 0.00 -0.04 -0.04 1.21 1.03 1i11A3 ILE 36 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.71 1i11A3 ILE 36 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.57 1i11A3 LEU 37 H 0.11 0.92 0.13 -0.55 8.37 8.99 1i11A3 LEU 37 HA 0.29 0.04 0.35 -0.75 4.35 4.27 1i11A3 LEU 37 HB2 0.27 0.08 0.18 -0.04 1.64 2.12 1i11A3 LEU 37 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 1i11A3 LEU 37 HG -0.06 0.11 -0.03 -0.04 1.64 1.63 1i11A3 LEU 37 HD13 -0.29 0.05 -0.10 -0.04 0.93 0.55 1i11A3 LEU 37 HD23 -0.42 0.05 -0.05 -0.04 0.89 0.44 1i11A3 GLY 38 H 0.49 0.62 -0.02 -0.55 8.43 8.97 1i11A3 GLY 38 HA2 0.20 -0.09 0.36 -0.51 4.01 3.97 1i11A3 GLY 38 HA3 0.07 0.11 0.30 -0.51 4.01 3.99 1i11A3 SER 39 H 0.28 0.22 -1.29 -0.55 8.46 7.11 1i11A3 SER 39 HA 0.12 0.06 0.80 -0.75 4.49 4.72 1i11A3 SER 39 HB2 0.11 0.14 0.28 -0.04 3.95 4.44 1i11A3 SER 39 HB3 0.08 -0.11 0.09 -0.04 3.93 3.95 1i11A3 ARG 40 H 0.44 0.40 0.03 -0.55 8.46 8.78 1i11A3 ARG 40 HA 0.27 0.13 0.63 -0.75 4.34 4.61 1i11A3 ARG 40 HB2 0.66 0.00 0.25 -0.04 1.90 2.77 1i11A3 ARG 40 HB3 0.77 -0.09 -0.02 -0.04 1.80 2.41 1i11A3 ARG 40 HG2 0.19 0.03 -0.08 -0.04 1.67 1.77 1i11A3 ARG 40 HG3 0.16 -0.04 -0.19 -0.04 1.67 1.56 1i11A3 ARG 40 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 1i11A3 ARG 40 HD3 0.25 -0.01 -0.03 -0.04 3.22 3.39 1i11A3 TRP 41 H 0.66 0.85 0.10 -0.55 7.97 9.03 1i11A3 TRP 41 HA -0.93 -0.01 0.37 -0.75 4.62 3.29 1i11A3 TRP 41 HB2 0.27 0.02 0.01 -0.04 3.23 3.49 1i11A3 TRP 41 HB3 -0.05 0.05 0.12 -0.04 3.23 3.31 1i11A3 TRP 41 HD1 -0.21 0.09 -0.10 -0.04 7.22 6.96 1i11A3 TRP 41 HE1 -0.13 0.03 -0.05 -0.04 10.20 10.01 1i11A3 TRP 41 HE3 -3.60 0.08 -0.06 -0.04 7.59 3.97 1i11A3 TRP 41 HZ2 -0.21 0.03 -0.07 -0.04 7.44 7.15 1i11A3 TRP 41 HZ3 -0.82 0.06 -0.05 -0.04 7.13 6.28 1i11A3 TRP 41 HH2 -0.08 0.05 -0.15 -0.04 7.19 6.96 1i11A3 LYS 42 H 0.20 0.39 -0.18 -0.55 8.42 8.28 1i11A3 LYS 42 HA -0.14 -0.03 0.32 -0.75 4.32 3.72 1i11A3 LYS 42 HB2 0.07 0.20 0.15 -0.04 1.87 2.25 1i11A3 LYS 42 HB3 0.01 0.05 -0.06 -0.04 1.79 1.74 1i11A3 LYS 42 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1i11A3 LYS 42 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 1i11A3 LYS 42 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1i11A3 LYS 42 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1i11A3 LYS 42 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1i11A3 LYS 42 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1i11A3 ALA 43 H 0.03 -0.04 -1.42 -0.55 8.40 6.42 1i11A3 ALA 43 HA -0.02 0.07 0.56 -0.75 4.34 4.20 1i11A3 ALA 43 HB3 0.08 0.00 0.16 -0.04 1.41 1.61 1i11A3 MET 44 H -0.28 0.58 -0.44 -0.55 8.47 7.79 1i11A3 MET 44 HA -0.07 0.16 0.66 -0.75 4.52 4.51 1i11A3 MET 44 HB2 -0.33 -0.16 0.16 -0.04 2.15 1.78 1i11A3 MET 44 HB3 -0.48 0.14 0.15 -0.04 2.03 1.79 1i11A3 MET 44 HG2 -1.41 0.26 0.17 -0.04 2.63 1.61 1i11A3 MET 44 HG3 -0.60 0.01 0.04 -0.04 2.56 1.97 1i11A3 MET 44 HE3 -0.99 0.06 -0.13 -0.04 2.10 1.00 1i11A3 THR 45 H -0.31 -0.08 0.13 -0.55 8.28 7.47 1i11A3 THR 45 HA -0.14 0.34 0.69 -0.75 4.39 4.53 1i11A3 THR 45 HB -0.09 -0.12 0.20 -0.04 4.32 4.27 1i11A3 THR 45 HG23 -0.06 0.10 0.06 -0.04 1.22 1.29 1i11A3 ASN 46 H -0.38 0.16 0.08 -0.55 8.53 7.84 1i11A3 ASN 46 HA -0.23 0.05 0.41 -0.75 4.76 4.23 1i11A3 ASN 46 HB2 -0.09 0.15 0.32 -0.04 2.88 3.21 1i11A3 ASN 46 HB3 -0.08 0.01 0.06 -0.04 2.79 2.73 1i11A3 ASN 46 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.88 1i11A3 ASN 46 HD22 -0.08 0.05 -0.11 -0.04 7.74 7.56 1i11A3 LEU 47 H -0.11 1.11 0.10 -0.55 8.37 8.91 1i11A3 LEU 47 HA -0.08 0.08 0.47 -0.75 4.35 4.07 1i11A3 LEU 47 HB2 -0.07 0.10 0.13 -0.04 1.64 1.76 1i11A3 LEU 47 HB3 -0.06 0.01 0.03 -0.04 1.64 1.58 1i11A3 LEU 47 HG -0.05 -0.02 0.09 -0.04 1.64 1.62 1i11A3 LEU 47 HD13 -0.05 0.01 0.08 -0.04 0.93 0.93 1i11A3 LEU 47 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 1i11A3 GLU 48 H -0.18 -0.05 -0.67 -0.55 8.60 7.16 1i11A3 GLU 48 HA -0.17 0.22 0.57 -0.75 4.29 4.17 1i11A3 GLU 48 HB2 -0.15 -0.21 0.05 -0.04 2.09 1.73 1i11A3 GLU 48 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.94 1i11A3 GLU 48 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 1i11A3 GLU 48 HG3 0.04 0.08 -0.02 -0.04 2.34 2.40 1i11A3 LYS 49 H -0.33 0.07 -0.26 -0.55 8.42 7.34 1i11A3 LYS 49 HA -0.08 0.13 0.55 -0.75 4.32 4.16 1i11A3 LYS 49 HB2 0.29 -0.06 0.04 -0.04 1.87 2.11 1i11A3 LYS 49 HB3 -1.30 0.00 0.03 -0.04 1.79 0.48 1i11A3 LYS 49 HG2 -0.28 0.12 0.13 -0.04 1.46 1.39 1i11A3 LYS 49 HG3 0.05 0.05 -0.12 -0.04 1.46 1.40 1i11A3 LYS 49 HD2 -1.35 -0.01 -0.00 -0.04 1.69 0.29 1i11A3 LYS 49 HD3 -0.65 -0.14 0.10 -0.04 1.68 0.95 1i11A3 LYS 49 HE2 -0.05 0.03 0.03 -0.04 2.99 2.96 1i11A3 LYS 49 HE3 0.24 -0.00 -0.02 -0.04 2.99 3.17 1i11A3 GLN 50 H -0.18 0.17 -0.69 -0.55 8.47 7.23 1i11A3 GLN 50 HA 0.16 0.03 0.40 -0.75 4.36 4.20 1i11A3 GLN 50 HB2 -0.08 0.21 0.12 -0.04 2.15 2.36 1i11A3 GLN 50 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.91 1i11A3 GLN 50 HG2 0.00 -0.04 0.05 -0.04 2.40 2.38 1i11A3 GLN 50 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1i11A3 GLN 50 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1i11A3 GLN 50 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 1i11A3 PRO 51 HA 0.04 0.09 0.50 -0.51 4.44 4.56 1i11A3 PRO 51 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 1i11A3 PRO 51 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1i11A3 PRO 51 HG2 -0.76 0.13 0.06 -0.04 2.03 1.42 1i11A3 PRO 51 HG3 -0.19 0.07 0.08 -0.04 2.03 1.95 1i11A3 PRO 51 HD2 -0.56 0.15 -0.51 -0.04 3.68 2.72 1i11A3 PRO 51 HD3 -0.19 0.24 0.07 -0.04 3.65 3.73 1i11A3 TYR 52 H -0.32 0.24 -0.48 -0.55 8.29 7.17 1i11A3 TYR 52 HA 0.15 0.11 0.45 -0.75 4.56 4.52 1i11A3 TYR 52 HB2 0.31 0.01 0.05 -0.04 3.06 3.39 1i11A3 TYR 52 HB3 0.30 0.01 0.13 -0.04 2.98 3.38 1i11A3 TYR 52 HD2 0.22 -0.07 -0.16 -0.04 7.15 7.10 1i11A3 TYR 52 HE2 0.21 -0.06 -0.09 -0.04 6.85 6.87 1i11A3 TYR 53 H 0.24 0.20 -0.93 -0.55 8.29 7.25 1i11A3 TYR 53 HA 0.16 -0.01 0.62 -0.75 4.56 4.57 1i11A3 TYR 53 HB2 0.08 0.30 0.27 -0.04 3.06 3.67 1i11A3 TYR 53 HB3 0.07 -0.01 0.11 -0.04 2.98 3.11 1i11A3 TYR 53 HD2 0.09 0.03 -0.00 -0.04 7.15 7.23 1i11A3 TYR 53 HE2 0.10 0.04 0.03 -0.04 6.85 6.98 1i11A3 GLU 54 H 0.22 0.33 0.08 -0.55 8.60 8.69 1i11A3 GLU 54 HA 0.14 0.07 0.45 -0.75 4.29 4.19 1i11A3 GLU 54 HB2 0.08 0.02 0.06 -0.04 2.09 2.21 1i11A3 GLU 54 HB3 0.08 0.03 0.13 -0.04 1.99 2.20 1i11A3 GLU 54 HG2 0.12 -0.02 0.20 -0.04 2.34 2.60 1i11A3 GLU 54 HG3 0.10 0.04 -0.10 -0.04 2.34 2.34 1i11A3 GLU 55 H 0.17 0.32 -0.40 -0.55 8.60 8.14 1i11A3 GLU 55 HA 0.10 0.05 0.38 -0.75 4.29 4.07 1i11A3 GLU 55 HB2 0.22 0.11 0.12 -0.04 2.09 2.50 1i11A3 GLU 55 HB3 0.13 -0.01 -0.00 -0.04 1.99 2.07 1i11A3 GLU 55 HG2 0.11 -0.05 0.01 -0.04 2.34 2.37 1i11A3 GLU 55 HG3 0.18 0.05 0.01 -0.04 2.34 2.54 1i11A3 GLN 56 H 0.15 0.28 -0.98 -0.55 8.47 7.38 1i11A3 GLN 56 HA 0.07 0.08 0.54 -0.75 4.36 4.29 1i11A3 GLN 56 HB2 0.06 0.03 -0.09 -0.04 2.15 2.11 1i11A3 GLN 56 HB3 0.13 0.18 0.10 -0.04 2.02 2.39 1i11A3 GLN 56 HG2 0.06 0.06 -0.28 -0.04 2.40 2.19 1i11A3 GLN 56 HG3 0.02 -0.12 -0.75 -0.04 2.39 1.50 1i11A3 GLN 56 HE21 0.10 -0.03 -0.09 -0.04 6.97 6.91 1i11A3 GLN 56 HE22 0.09 0.08 -0.26 -0.04 7.69 7.57 1i11A3 ALA 57 H 0.14 0.39 0.04 -0.55 8.40 8.43 1i11A3 ALA 57 HA 0.09 0.06 0.31 -0.75 4.34 4.05 1i11A3 ALA 57 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 1i11A3 ARG 58 H 0.09 0.19 -1.02 -0.55 8.46 7.17 1i11A3 ARG 58 HA 0.06 0.05 0.46 -0.75 4.34 4.16 1i11A3 ARG 58 HB2 0.07 0.11 0.09 -0.04 1.90 2.13 1i11A3 ARG 58 HB3 0.05 -0.03 0.00 -0.04 1.80 1.79 1i11A3 ARG 58 HG2 0.07 0.10 0.01 -0.04 1.67 1.80 1i11A3 ARG 58 HG3 0.07 -0.06 -0.07 -0.04 1.67 1.57 1i11A3 ARG 58 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1i11A3 ARG 58 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.17 1i11A3 LEU 59 H 0.06 0.43 0.02 -0.55 8.37 8.33 1i11A3 LEU 59 HA 0.05 -0.01 0.39 -0.75 4.35 4.03 1i11A3 LEU 59 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 1i11A3 LEU 59 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 1i11A3 LEU 59 HG 0.06 0.20 0.31 -0.04 1.64 2.17 1i11A3 LEU 59 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 1i11A3 LEU 59 HD23 0.02 -0.05 0.06 -0.04 0.89 0.88 1i11A3 SER 60 H 0.08 0.43 -0.79 -0.55 8.46 7.63 1i11A3 SER 60 HA 0.20 0.02 0.48 -0.75 4.49 4.44 1i11A3 SER 60 HB2 0.10 0.14 -0.05 -0.04 3.95 4.10 1i11A3 SER 60 HB3 0.09 -0.00 -0.06 -0.04 3.93 3.91 1i11A3 LYS 61 H 0.08 0.48 -0.28 -0.55 8.42 8.14 1i11A3 LYS 61 HA 0.04 0.03 0.50 -0.75 4.32 4.14 1i11A3 LYS 61 HB2 0.05 0.21 0.30 -0.04 1.87 2.39 1i11A3 LYS 61 HB3 0.04 -0.06 0.18 -0.04 1.79 1.92 1i11A3 LYS 61 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1i11A3 LYS 61 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1i11A3 LYS 61 HD2 0.03 0.06 0.05 -0.04 1.69 1.80 1i11A3 LYS 61 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1i11A3 LYS 61 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1i11A3 LYS 61 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1i11A3 GLN 62 H 0.06 0.39 0.02 -0.55 8.47 8.39 1i11A3 GLN 62 HA 0.05 0.04 0.33 -0.75 4.36 4.02 1i11A3 GLN 62 HB2 0.05 0.01 0.03 -0.04 2.15 2.20 1i11A3 GLN 62 HB3 0.04 -0.02 0.07 -0.04 2.02 2.08 1i11A3 GLN 62 HG2 0.08 0.01 0.05 -0.04 2.40 2.49 1i11A3 GLN 62 HG3 0.06 0.02 -0.11 -0.04 2.39 2.32 1i11A3 GLN 62 HE21 0.05 0.27 -0.14 -0.04 6.97 7.11 1i11A3 GLN 62 HE22 0.04 -0.06 -0.17 -0.04 7.69 7.46 1i11A3 HIS 63 H 0.17 0.13 -1.04 -0.55 8.41 7.13 1i11A3 HIS 63 HA 0.10 0.01 0.38 -0.75 4.63 4.37 1i11A3 HIS 63 HB2 0.08 0.21 0.17 -0.04 3.26 3.69 1i11A3 HIS 63 HB3 0.11 0.18 0.18 -0.04 3.20 3.63 1i11A3 HIS 63 HD2 0.12 -0.07 -0.07 -0.04 6.97 6.90 1i11A3 HIS 63 HE1 -0.11 -0.11 -0.15 -0.04 7.75 7.33 1i11A3 LEU 64 H 0.02 0.46 -0.01 -0.55 8.37 8.29 1i11A3 LEU 64 HA -0.65 0.04 0.32 -0.75 4.35 3.30 1i11A3 LEU 64 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 1i11A3 LEU 64 HB3 -0.24 -0.01 -0.02 -0.04 1.64 1.33 1i11A3 LEU 64 HG -0.12 0.04 0.11 -0.04 1.64 1.63 1i11A3 LEU 64 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.83 1i11A3 LEU 64 HD23 -0.43 -0.00 0.04 -0.04 0.89 0.46 1i11A3 GLU 65 H -0.00 0.27 -0.71 -0.55 8.60 7.61 1i11A3 GLU 65 HA -0.05 -0.04 0.25 -0.75 4.29 3.70 1i11A3 GLU 65 HB2 0.03 0.22 0.06 -0.04 2.09 2.36 1i11A3 GLU 65 HB3 0.01 -0.07 0.05 -0.04 1.99 1.93 1i11A3 GLU 65 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 1i11A3 GLU 65 HG3 0.00 0.15 -0.05 -0.04 2.34 2.40 1i11A3 LYS 66 H 0.11 0.89 -0.60 -0.55 8.42 8.27 1i11A3 LYS 66 HA 0.05 0.02 0.64 -0.75 4.32 4.28 1i11A3 LYS 66 HB2 0.42 0.24 0.23 -0.04 1.87 2.72 1i11A3 LYS 66 HB3 0.21 -0.12 0.01 -0.04 1.79 1.84 1i11A3 LYS 66 HG2 0.09 0.01 -0.03 -0.04 1.46 1.49 1i11A3 LYS 66 HG3 0.16 -0.02 0.05 -0.04 1.46 1.61 1i11A3 LYS 66 HD2 0.12 -0.03 0.02 -0.04 1.69 1.75 1i11A3 LYS 66 HD3 0.06 -0.02 0.03 -0.04 1.68 1.70 1i11A3 LYS 66 HE2 0.04 -0.04 0.00 -0.04 2.99 2.95 1i11A3 LYS 66 HE3 0.06 0.02 -0.01 -0.04 2.99 3.01 1i11A3 TYR 67 H 0.17 0.26 -0.06 -0.55 8.29 8.12 1i11A3 TYR 67 HA -0.14 0.16 0.93 -0.75 4.56 4.76 1i11A3 TYR 67 HB2 -0.02 -0.08 0.07 -0.04 3.06 2.99 1i11A3 TYR 67 HB3 -0.17 -0.04 -0.04 -0.04 2.98 2.69 1i11A3 TYR 67 HD2 0.10 -0.05 0.02 -0.04 7.15 7.17 1i11A3 TYR 67 HE2 -0.76 -0.07 -0.14 -0.04 6.85 5.84 1i11A3 PRO 68 HA -0.22 0.17 0.51 -0.51 4.44 4.39 1i11A3 PRO 68 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1i11A3 PRO 68 HB3 -0.08 0.08 0.03 -0.04 2.02 2.01 1i11A3 PRO 68 HG2 -0.02 -0.12 0.11 -0.04 2.03 1.97 1i11A3 PRO 68 HG3 -0.04 0.13 0.02 -0.04 2.03 2.10 1i11A3 PRO 68 HD2 -0.02 0.04 0.14 -0.04 3.68 3.79 1i11A3 PRO 68 HD3 -0.05 0.41 -0.49 -0.04 3.65 3.48 1i11A3 ASP 69 H 0.01 0.18 0.06 -0.55 8.40 8.10 1i11A3 ASP 69 HA 0.01 0.15 0.54 -0.75 4.63 4.58 1i11A3 ASP 69 HB2 0.05 0.01 0.07 -0.04 2.71 2.80 1i11A3 ASP 69 HB3 0.03 0.02 0.18 -0.04 2.70 2.88 1i11A3 TYR 70 H 0.17 0.11 -1.14 -0.55 8.29 6.88 1i11A3 TYR 70 HA 0.04 0.12 0.36 -0.75 4.56 4.33 1i11A3 TYR 70 HB2 0.13 -0.08 -0.09 -0.04 3.06 2.99 1i11A3 TYR 70 HB3 0.32 0.11 0.00 -0.04 2.98 3.37 1i11A3 TYR 70 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 1i11A3 TYR 70 HE2 0.08 -0.00 -0.03 -0.04 6.85 6.86