============================================================================= 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 8.861 -12.340 -1.749 -99.200 -91.000 PHE 10 1.000 5.016 8.578 -11.278 -99.200 -91.000 TRP 13 1.040 0.321 8.640 -17.104 -99.200 -91.000 TRP6 13 1.020 2.453 9.438 -16.357 -99.200 -91.000 PHE 25 1.000 12.754 11.673 -25.519 -99.200 -91.000 HIS 29 0.900 19.396 5.128 -16.794 -99.200 -91.000 TRP 41 1.040 1.329 11.308 -11.409 -99.200 -91.000 TRP6 41 1.020 -0.193 9.916 -12.609 -99.200 -91.000 TYR 52 0.840 -4.194 7.320 -16.959 -99.200 -91.000 TYR 53 0.840 -5.400 7.082 -7.748 -99.200 -91.000 HIS 63 0.900 0.703 -8.151 -2.920 -99.200 -91.000 TYR 67 0.840 3.628 -14.269 -1.085 -99.200 -91.000 TYR 70 0.840 -6.162 -19.107 1.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A15 PRO 1 HA -0.43 -0.02 0.12 -0.51 4.44 3.60 1i11A15 PRO 1 HB2 -0.38 -0.02 -0.03 -0.04 2.28 1.81 1i11A15 PRO 1 HB3 -0.36 0.02 0.05 -0.04 2.02 1.69 1i11A15 PRO 1 HG2 -0.12 -0.01 -0.08 -0.04 2.03 1.78 1i11A15 PRO 1 HG3 -0.12 0.01 -0.01 -0.04 2.03 1.88 1i11A15 PRO 1 HD2 -0.08 -0.02 -0.03 -0.04 3.68 3.50 1i11A15 PRO 1 HD3 -0.09 0.00 0.01 -0.04 3.65 3.53 1i11A15 HIS 2 H -0.89 0.16 0.03 -0.55 8.41 7.16 1i11A15 HIS 2 HA -0.09 0.17 0.92 -0.75 4.63 4.87 1i11A15 HIS 2 HB2 -0.09 0.02 0.08 -0.04 3.26 3.24 1i11A15 HIS 2 HB3 -0.06 0.02 0.06 -0.04 3.20 3.17 1i11A15 HIS 2 HD2 -0.51 0.03 0.10 -0.04 6.97 6.54 1i11A15 HIS 2 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1i11A15 ILE 3 H -0.06 0.21 0.08 -0.55 8.25 7.93 1i11A15 ILE 3 HA -0.29 0.23 0.85 -0.75 4.18 4.22 1i11A15 ILE 3 HB 0.09 -0.04 -0.02 -0.04 1.89 1.88 1i11A15 ILE 3 HG12 -0.04 0.08 -0.14 -0.04 1.49 1.35 1i11A15 ILE 3 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.92 1i11A15 ILE 3 HG23 0.16 0.02 -0.23 -0.04 0.93 0.84 1i11A15 ILE 3 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1i11A15 LYS 4 H -0.91 0.15 0.04 -0.55 8.42 7.15 1i11A15 LYS 4 HA -0.19 0.13 0.57 -0.75 4.32 4.08 1i11A15 LYS 4 HB2 -0.37 -0.02 0.14 -0.04 1.87 1.58 1i11A15 LYS 4 HB3 -0.05 -0.01 0.14 -0.04 1.79 1.82 1i11A15 LYS 4 HG2 -0.04 -0.01 -0.15 -0.04 1.46 1.23 1i11A15 LYS 4 HG3 -0.10 0.02 -0.05 -0.04 1.46 1.29 1i11A15 LYS 4 HD2 -0.12 -0.00 -0.06 -0.04 1.69 1.47 1i11A15 LYS 4 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1i11A15 LYS 4 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1i11A15 LYS 4 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1i11A15 ARG 5 H -0.08 0.40 0.08 -0.55 8.46 8.30 1i11A15 ARG 5 HA -0.02 0.06 0.42 -0.75 4.34 4.04 1i11A15 ARG 5 HB2 -0.04 0.04 0.10 -0.04 1.90 1.96 1i11A15 ARG 5 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 1i11A15 ARG 5 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.55 1i11A15 ARG 5 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 1i11A15 ARG 5 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1i11A15 ARG 5 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1i11A15 PRO 6 HA -0.04 0.08 0.37 -0.51 4.44 4.34 1i11A15 PRO 6 HB2 -0.08 0.01 0.17 -0.04 2.28 2.34 1i11A15 PRO 6 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1i11A15 PRO 6 HG2 -0.06 0.06 0.03 -0.04 2.03 2.01 1i11A15 PRO 6 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 1i11A15 PRO 6 HD2 -0.07 0.01 -0.04 -0.04 3.68 3.55 1i11A15 PRO 6 HD3 -0.05 0.10 0.17 -0.04 3.65 3.84 1i11A15 MET 7 H -0.00 0.59 -0.14 -0.55 8.47 8.36 1i11A15 MET 7 HA -0.00 0.13 0.91 -0.75 4.52 4.80 1i11A15 MET 7 HB2 0.06 -0.06 0.04 -0.04 2.15 2.15 1i11A15 MET 7 HB3 0.04 0.01 -0.01 -0.04 2.03 2.03 1i11A15 MET 7 HG2 -0.00 -0.07 -0.37 -0.04 2.63 2.14 1i11A15 MET 7 HG3 0.02 0.06 0.03 -0.04 2.56 2.64 1i11A15 MET 7 HE3 0.06 -0.03 0.03 -0.04 2.10 2.11 1i11A15 ASN 8 H -0.02 0.34 0.05 -0.55 8.53 8.36 1i11A15 ASN 8 HA 0.08 0.15 0.55 -0.75 4.76 4.79 1i11A15 ASN 8 HB2 -0.11 -0.36 -0.04 -0.04 2.88 2.33 1i11A15 ASN 8 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 1i11A15 ASN 8 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 1i11A15 ASN 8 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 1i11A15 ALA 9 H -0.19 0.24 0.16 -0.55 8.40 8.06 1i11A15 ALA 9 HA 0.06 0.44 0.48 -0.75 4.34 4.57 1i11A15 ALA 9 HB3 -0.08 -0.01 -0.22 -0.04 1.41 1.06 1i11A15 PHE 10 H -0.55 0.08 -0.34 -0.55 8.34 6.98 1i11A15 PHE 10 HA -2.53 0.14 0.46 -0.75 4.62 1.93 1i11A15 PHE 10 HB2 -3.12 0.07 0.05 -0.04 3.15 0.11 1i11A15 PHE 10 HB3 -0.87 -0.03 0.10 -0.04 3.06 2.21 1i11A15 PHE 10 HD2 -0.29 0.00 -0.05 -0.04 7.28 6.90 1i11A15 PHE 10 HE2 0.23 -0.01 -0.37 -0.04 7.38 7.19 1i11A15 PHE 10 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 1i11A15 MET 11 H -0.46 0.14 -0.09 -0.55 8.47 7.52 1i11A15 MET 11 HA -0.75 0.04 0.33 -0.75 4.52 3.38 1i11A15 MET 11 HB2 -0.24 -0.01 -0.02 -0.04 2.15 1.84 1i11A15 MET 11 HB3 -0.24 0.10 0.01 -0.04 2.03 1.86 1i11A15 MET 11 HG2 -0.73 -0.04 -0.03 -0.04 2.63 1.80 1i11A15 MET 11 HG3 -0.23 0.01 -0.03 -0.04 2.56 2.27 1i11A15 MET 11 HE3 -0.09 0.00 -0.03 -0.04 2.10 1.94 1i11A15 VAL 12 H -0.21 0.06 -1.03 -0.55 8.24 6.51 1i11A15 VAL 12 HA -0.07 0.11 0.57 -0.75 4.13 3.99 1i11A15 VAL 12 HB 0.02 -0.10 0.31 -0.04 2.12 2.32 1i11A15 VAL 12 HG13 0.11 0.01 -0.13 -0.04 0.97 0.91 1i11A15 VAL 12 HG23 0.01 -0.07 -0.12 -0.04 0.95 0.72 1i11A15 TRP 13 H 0.15 0.81 0.13 -0.55 7.97 8.51 1i11A15 TRP 13 HA -0.25 0.09 0.65 -0.75 4.62 4.35 1i11A15 TRP 13 HB2 -0.52 -0.04 0.15 -0.04 3.23 2.77 1i11A15 TRP 13 HB3 0.29 0.32 0.31 -0.04 3.23 4.11 1i11A15 TRP 13 HD1 -0.58 0.02 -0.00 -0.04 7.22 6.63 1i11A15 TRP 13 HE1 0.14 0.04 -0.07 -0.04 10.20 10.27 1i11A15 TRP 13 HE3 0.04 0.21 0.15 -0.04 7.59 7.94 1i11A15 TRP 13 HZ2 0.21 0.12 -0.22 -0.04 7.44 7.50 1i11A15 TRP 13 HZ3 0.70 -0.08 -0.12 -0.04 7.13 7.60 1i11A15 TRP 13 HH2 0.37 0.02 -0.07 -0.04 7.19 7.48 1i11A15 ALA 14 H 0.24 0.97 0.04 -0.55 8.40 9.09 1i11A15 ALA 14 HA -1.35 0.02 0.47 -0.75 4.34 2.73 1i11A15 ALA 14 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 1i11A15 LYS 15 H -0.24 0.33 -0.64 -0.55 8.42 7.32 1i11A15 LYS 15 HA -0.19 0.03 0.42 -0.75 4.32 3.82 1i11A15 LYS 15 HB2 -0.14 0.18 0.14 -0.04 1.87 2.00 1i11A15 LYS 15 HB3 -0.13 -0.03 0.04 -0.04 1.79 1.63 1i11A15 LYS 15 HG2 -0.20 -0.02 0.14 -0.04 1.46 1.34 1i11A15 LYS 15 HG3 -0.13 0.03 0.14 -0.04 1.46 1.45 1i11A15 LYS 15 HD2 -0.11 -0.03 0.07 -0.04 1.69 1.58 1i11A15 LYS 15 HD3 -0.13 -0.07 0.03 -0.04 1.68 1.47 1i11A15 LYS 15 HE2 -0.10 -0.01 0.03 -0.04 2.99 2.86 1i11A15 LYS 15 HE3 -0.08 0.03 0.03 -0.04 2.99 2.92 1i11A15 ASP 16 H -0.31 0.26 -0.44 -0.55 8.40 7.36 1i11A15 ASP 16 HA -0.17 0.16 0.72 -0.75 4.63 4.58 1i11A15 ASP 16 HB2 -0.20 0.06 0.10 -0.04 2.71 2.63 1i11A15 ASP 16 HB3 -0.28 0.06 -0.00 -0.04 2.70 2.43 1i11A15 GLU 17 H -0.64 0.37 -0.07 -0.55 8.60 7.71 1i11A15 GLU 17 HA -0.39 0.10 0.45 -0.75 4.29 3.69 1i11A15 GLU 17 HB2 -1.78 0.21 0.23 -0.04 2.09 0.70 1i11A15 GLU 17 HB3 -0.91 -0.02 -0.03 -0.04 1.99 0.99 1i11A15 GLU 17 HG2 -0.44 0.00 0.02 -0.04 2.34 1.88 1i11A15 GLU 17 HG3 -1.52 0.00 -0.05 -0.04 2.34 0.73 1i11A15 ARG 18 H -0.34 0.81 -0.18 -0.55 8.46 8.19 1i11A15 ARG 18 HA -0.09 0.05 0.51 -0.75 4.34 4.06 1i11A15 ARG 18 HB2 -0.07 -0.07 0.04 -0.04 1.90 1.75 1i11A15 ARG 18 HB3 -0.16 0.10 0.10 -0.04 1.80 1.80 1i11A15 ARG 18 HG2 -0.14 -0.06 0.02 -0.04 1.67 1.45 1i11A15 ARG 18 HG3 -0.15 0.05 0.06 -0.04 1.67 1.59 1i11A15 ARG 18 HD2 -0.07 -0.02 -0.70 -0.04 3.22 2.39 1i11A15 ARG 18 HD3 -0.06 -0.07 -0.11 -0.04 3.22 2.94 1i11A15 ARG 19 H -0.17 0.23 -0.51 -0.55 8.46 7.45 1i11A15 ARG 19 HA -0.07 0.04 0.43 -0.75 4.34 3.98 1i11A15 ARG 19 HB2 -0.13 0.11 0.31 -0.04 1.90 2.14 1i11A15 ARG 19 HB3 -0.09 -0.01 -0.00 -0.04 1.80 1.66 1i11A15 ARG 19 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 1i11A15 ARG 19 HG3 -0.09 0.11 0.11 -0.04 1.67 1.76 1i11A15 ARG 19 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1i11A15 ARG 19 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.13 1i11A15 LYS 20 H -0.16 0.53 -0.39 -0.55 8.42 7.84 1i11A15 LYS 20 HA -0.09 0.03 0.43 -0.75 4.32 3.94 1i11A15 LYS 20 HB2 -0.12 -0.04 0.09 -0.04 1.87 1.76 1i11A15 LYS 20 HB3 -0.17 -0.02 0.23 -0.04 1.79 1.79 1i11A15 LYS 20 HG2 -0.07 -0.03 0.10 -0.04 1.46 1.42 1i11A15 LYS 20 HG3 -0.07 -0.05 -0.00 -0.04 1.46 1.30 1i11A15 LYS 20 HD2 -0.09 -0.02 -0.06 -0.04 1.69 1.47 1i11A15 LYS 20 HD3 -0.05 0.03 -0.71 -0.04 1.68 0.91 1i11A15 LYS 20 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1i11A15 LYS 20 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1i11A15 ILE 21 H -0.08 0.17 -0.64 -0.55 8.25 7.15 1i11A15 ILE 21 HA -0.04 0.14 0.82 -0.75 4.18 4.34 1i11A15 ILE 21 HB -0.00 0.28 0.20 -0.04 1.89 2.33 1i11A15 ILE 21 HG12 0.23 -0.05 -0.04 -0.04 1.49 1.59 1i11A15 ILE 21 HG13 0.14 0.01 0.03 -0.04 1.21 1.34 1i11A15 ILE 21 HG23 0.23 -0.01 -0.14 -0.04 0.93 0.97 1i11A15 ILE 21 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.78 1i11A15 LEU 22 H -0.02 1.05 0.15 -0.55 8.37 9.00 1i11A15 LEU 22 HA 0.08 0.22 0.20 -0.75 4.35 4.09 1i11A15 LEU 22 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1i11A15 LEU 22 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 1i11A15 LEU 22 HG 0.02 -0.08 -0.10 -0.04 1.64 1.44 1i11A15 LEU 22 HD13 0.05 0.02 0.00 -0.04 0.93 0.97 1i11A15 LEU 22 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1i11A15 GLN 23 H -0.07 0.26 -0.79 -0.55 8.47 7.33 1i11A15 GLN 23 HA -0.06 0.02 0.35 -0.75 4.36 3.91 1i11A15 GLN 23 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.98 1i11A15 GLN 23 HB3 -0.07 0.13 0.07 -0.04 2.02 2.11 1i11A15 GLN 23 HG2 -0.11 -0.07 -0.43 -0.04 2.40 1.74 1i11A15 GLN 23 HG3 -0.15 0.00 -0.22 -0.04 2.39 1.98 1i11A15 GLN 23 HE21 -0.07 -0.11 0.04 -0.04 6.97 6.80 1i11A15 GLN 23 HE22 -0.10 -0.03 0.03 -0.04 7.69 7.55 1i11A15 ALA 24 H -0.21 0.21 -0.42 -0.55 8.40 7.43 1i11A15 ALA 24 HA -0.38 0.03 0.54 -0.75 4.34 3.77 1i11A15 ALA 24 HB3 -0.81 -0.01 0.12 -0.04 1.41 0.66 1i11A15 PHE 25 H -0.15 0.26 -0.61 -0.55 8.34 7.29 1i11A15 PHE 25 HA 0.00 0.08 0.68 -0.75 4.62 4.64 1i11A15 PHE 25 HB2 0.01 -0.00 0.06 -0.04 3.15 3.18 1i11A15 PHE 25 HB3 0.01 -0.18 0.14 -0.04 3.06 3.00 1i11A15 PHE 25 HD2 0.01 -0.06 -0.00 -0.04 7.28 7.19 1i11A15 PHE 25 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.30 1i11A15 PHE 25 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1i11A15 PRO 26 HA 0.04 0.08 0.40 -0.51 4.44 4.44 1i11A15 PRO 26 HB2 0.01 -0.06 0.03 -0.04 2.28 2.22 1i11A15 PRO 26 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1i11A15 PRO 26 HG2 0.02 -0.07 -0.01 -0.04 2.03 1.93 1i11A15 PRO 26 HG3 -0.02 0.08 0.04 -0.04 2.03 2.10 1i11A15 PRO 26 HD2 0.05 0.03 -0.03 -0.04 3.68 3.68 1i11A15 PRO 26 HD3 -0.06 0.36 -0.39 -0.04 3.65 3.52 1i11A15 ASP 27 H 0.11 -0.00 -0.68 -0.55 8.40 7.28 1i11A15 ASP 27 HA 0.03 0.16 0.67 -0.75 4.63 4.74 1i11A15 ASP 27 HB2 0.06 0.01 0.03 -0.04 2.71 2.78 1i11A15 ASP 27 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.61 1i11A15 MET 28 H 0.13 0.05 -0.20 -0.55 8.47 7.90 1i11A15 MET 28 HA 0.08 -0.04 0.42 -0.75 4.52 4.23 1i11A15 MET 28 HB2 0.10 -0.02 0.15 -0.04 2.15 2.33 1i11A15 MET 28 HB3 0.13 0.07 0.22 -0.04 2.03 2.41 1i11A15 MET 28 HG2 0.06 -0.10 -0.16 -0.04 2.63 2.38 1i11A15 MET 28 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.52 1i11A15 MET 28 HE3 -0.42 0.01 -0.01 -0.04 2.10 1.63 1i11A15 HIS 29 H 0.21 0.24 0.38 -0.55 8.41 8.70 1i11A15 HIS 29 HA 0.01 0.21 0.45 -0.75 4.63 4.55 1i11A15 HIS 29 HB2 0.00 -0.05 0.16 -0.04 3.26 3.33 1i11A15 HIS 29 HB3 0.01 0.23 0.15 -0.04 3.20 3.55 1i11A15 HIS 29 HD2 0.00 0.07 0.03 -0.04 6.97 7.02 1i11A15 HIS 29 HE1 0.00 0.07 -0.13 -0.04 7.75 7.65 1i11A15 ASN 30 H -0.10 0.22 0.14 -0.55 8.53 8.25 1i11A15 ASN 30 HA -0.11 0.07 0.34 -0.75 4.76 4.31 1i11A15 ASN 30 HB2 -0.17 0.05 0.02 -0.04 2.88 2.74 1i11A15 ASN 30 HB3 -0.11 0.09 0.13 -0.04 2.79 2.86 1i11A15 ASN 30 HD21 -0.06 0.07 0.12 -0.04 7.03 7.12 1i11A15 ASN 30 HD22 -0.03 0.07 0.08 -0.04 7.74 7.83 1i11A15 SER 31 H -0.69 0.15 -0.04 -0.55 8.46 7.33 1i11A15 SER 31 HA -0.12 0.04 0.32 -0.75 4.49 3.97 1i11A15 SER 31 HB2 0.22 0.05 -0.09 -0.04 3.95 4.09 1i11A15 SER 31 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1i11A15 ASN 32 H -0.08 0.29 -0.88 -0.55 8.53 7.31 1i11A15 ASN 32 HA 0.06 0.14 0.86 -0.75 4.76 5.07 1i11A15 ASN 32 HB2 0.31 -0.06 0.03 -0.04 2.88 3.12 1i11A15 ASN 32 HB3 0.11 0.02 -0.02 -0.04 2.79 2.86 1i11A15 ASN 32 HD21 0.07 -0.02 -0.04 -0.04 7.03 7.00 1i11A15 ASN 32 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1i11A15 ILE 33 H 0.04 0.82 0.08 -0.55 8.25 8.64 1i11A15 ILE 33 HA 0.05 0.02 0.35 -0.75 4.18 3.85 1i11A15 ILE 33 HB -0.00 -0.03 -0.04 -0.04 1.89 1.77 1i11A15 ILE 33 HG12 0.08 0.04 -0.11 -0.04 1.49 1.45 1i11A15 ILE 33 HG13 0.05 0.05 0.01 -0.04 1.21 1.27 1i11A15 ILE 33 HG23 0.01 -0.05 -0.01 -0.04 0.93 0.84 1i11A15 ILE 33 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.91 1i11A15 SER 34 H -0.00 0.76 -0.46 -0.55 8.46 8.21 1i11A15 SER 34 HA 0.07 -0.04 0.32 -0.75 4.49 4.09 1i11A15 SER 34 HB2 -0.00 0.18 -0.10 -0.04 3.95 3.99 1i11A15 SER 34 HB3 0.05 0.01 -0.13 -0.04 3.93 3.82 1i11A15 LYS 35 H 0.06 0.40 -0.21 -0.55 8.42 8.11 1i11A15 LYS 35 HA 0.09 0.01 0.38 -0.75 4.32 4.05 1i11A15 LYS 35 HB2 0.04 0.13 0.09 -0.04 1.87 2.09 1i11A15 LYS 35 HB3 0.04 -0.02 0.03 -0.04 1.79 1.81 1i11A15 LYS 35 HG2 0.05 -0.08 0.02 -0.04 1.46 1.40 1i11A15 LYS 35 HG3 0.04 0.06 0.09 -0.04 1.46 1.60 1i11A15 LYS 35 HD2 0.04 -0.03 0.00 -0.04 1.69 1.67 1i11A15 LYS 35 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1i11A15 LYS 35 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1i11A15 LYS 35 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1i11A15 ILE 36 H 0.08 0.27 -0.56 -0.55 8.25 7.50 1i11A15 ILE 36 HA 0.09 0.07 0.38 -0.75 4.18 3.97 1i11A15 ILE 36 HB 0.08 0.07 0.27 -0.04 1.89 2.27 1i11A15 ILE 36 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.40 1i11A15 ILE 36 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 1i11A15 ILE 36 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.84 1i11A15 ILE 36 HD13 0.02 -0.07 -0.24 -0.04 0.88 0.54 1i11A15 LEU 37 H 0.18 1.00 0.09 -0.55 8.37 9.09 1i11A15 LEU 37 HA 0.45 0.04 0.38 -0.75 4.35 4.46 1i11A15 LEU 37 HB2 0.31 0.11 0.20 -0.04 1.64 2.22 1i11A15 LEU 37 HB3 0.57 -0.09 -0.04 -0.04 1.64 2.04 1i11A15 LEU 37 HG 0.05 0.15 0.01 -0.04 1.64 1.81 1i11A15 LEU 37 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 1i11A15 LEU 37 HD23 -0.19 0.05 -0.02 -0.04 0.89 0.69 1i11A15 GLY 38 H 0.46 0.66 -0.01 -0.55 8.43 8.99 1i11A15 GLY 38 HA2 -0.54 -0.08 0.35 -0.51 4.01 3.23 1i11A15 GLY 38 HA3 0.03 0.11 0.30 -0.51 4.01 3.94 1i11A15 SER 39 H 0.22 0.18 -1.30 -0.55 8.46 7.02 1i11A15 SER 39 HA 0.06 0.08 0.79 -0.75 4.49 4.66 1i11A15 SER 39 HB2 0.06 -0.09 0.08 -0.04 3.95 3.96 1i11A15 SER 39 HB3 0.07 -0.00 0.07 -0.04 3.93 4.02 1i11A15 ARG 40 H 0.37 0.33 0.00 -0.55 8.46 8.61 1i11A15 ARG 40 HA 0.24 0.13 0.62 -0.75 4.34 4.57 1i11A15 ARG 40 HB2 0.73 -0.02 0.29 -0.04 1.90 2.86 1i11A15 ARG 40 HB3 0.76 -0.08 -0.00 -0.04 1.80 2.43 1i11A15 ARG 40 HG2 0.22 0.05 -0.08 -0.04 1.67 1.82 1i11A15 ARG 40 HG3 0.23 -0.10 -0.18 -0.04 1.67 1.58 1i11A15 ARG 40 HD2 0.17 -0.00 -0.04 -0.04 3.22 3.30 1i11A15 ARG 40 HD3 0.22 -0.04 -0.04 -0.04 3.22 3.32 1i11A15 TRP 41 H 0.47 0.87 0.08 -0.55 7.97 8.84 1i11A15 TRP 41 HA -1.05 0.01 0.38 -0.75 4.62 3.21 1i11A15 TRP 41 HB2 -0.18 0.01 -0.01 -0.04 3.23 3.02 1i11A15 TRP 41 HB3 -0.54 0.04 0.11 -0.04 3.23 2.80 1i11A15 TRP 41 HD1 -0.46 0.09 -0.10 -0.04 7.22 6.70 1i11A15 TRP 41 HE1 -0.21 0.03 -0.05 -0.04 10.20 9.92 1i11A15 TRP 41 HE3 -3.14 0.08 -0.04 -0.04 7.59 4.45 1i11A15 TRP 41 HZ2 -0.28 0.02 -0.07 -0.04 7.44 7.07 1i11A15 TRP 41 HZ3 -0.83 0.06 -0.04 -0.04 7.13 6.28 1i11A15 TRP 41 HH2 -0.02 0.04 -0.13 -0.04 7.19 7.03 1i11A15 LYS 42 H -0.00 0.38 -0.18 -0.55 8.42 8.06 1i11A15 LYS 42 HA -0.29 -0.03 0.32 -0.75 4.32 3.57 1i11A15 LYS 42 HB2 -0.04 0.11 0.04 -0.04 1.87 1.94 1i11A15 LYS 42 HB3 -0.08 -0.01 0.07 -0.04 1.79 1.73 1i11A15 LYS 42 HG2 -0.02 -0.12 0.04 -0.04 1.46 1.32 1i11A15 LYS 42 HG3 -0.04 0.27 0.16 -0.04 1.46 1.82 1i11A15 LYS 42 HD2 -0.03 0.04 0.04 -0.04 1.69 1.69 1i11A15 LYS 42 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1i11A15 LYS 42 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 1i11A15 LYS 42 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 1i11A15 ALA 43 H -0.08 -0.04 -1.45 -0.55 8.40 6.28 1i11A15 ALA 43 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1i11A15 ALA 43 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 1i11A15 MET 44 H -0.40 0.55 -0.41 -0.55 8.47 7.66 1i11A15 MET 44 HA -0.14 0.13 0.55 -0.75 4.52 4.31 1i11A15 MET 44 HB2 -0.43 -0.16 0.14 -0.04 2.15 1.67 1i11A15 MET 44 HB3 -0.71 0.13 0.16 -0.04 2.03 1.57 1i11A15 MET 44 HG2 -1.54 0.32 0.14 -0.04 2.63 1.51 1i11A15 MET 44 HG3 -0.65 -0.03 -0.03 -0.04 2.56 1.80 1i11A15 MET 44 HE3 -1.20 0.05 -0.15 -0.04 2.10 0.75 1i11A15 THR 45 H -0.35 -0.03 0.09 -0.55 8.28 7.44 1i11A15 THR 45 HA -0.16 0.35 0.74 -0.75 4.39 4.56 1i11A15 THR 45 HB -0.10 -0.09 0.23 -0.04 4.32 4.31 1i11A15 THR 45 HG23 -0.07 0.09 0.02 -0.04 1.22 1.22 1i11A15 ASN 46 H -0.42 0.19 0.01 -0.55 8.53 7.76 1i11A15 ASN 46 HA -0.29 0.05 0.38 -0.75 4.76 4.16 1i11A15 ASN 46 HB2 -0.14 0.09 -0.51 -0.04 2.88 2.27 1i11A15 ASN 46 HB3 -0.10 0.04 0.14 -0.04 2.79 2.83 1i11A15 ASN 46 HD21 -0.22 -0.01 -0.05 -0.04 7.03 6.71 1i11A15 ASN 46 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.60 1i11A15 LEU 47 H -0.13 1.08 0.31 -0.55 8.37 9.08 1i11A15 LEU 47 HA -0.08 0.08 0.45 -0.75 4.35 4.05 1i11A15 LEU 47 HB2 -0.07 0.09 0.20 -0.04 1.64 1.82 1i11A15 LEU 47 HB3 -0.08 0.00 0.04 -0.04 1.64 1.56 1i11A15 LEU 47 HG -0.05 -0.04 0.13 -0.04 1.64 1.65 1i11A15 LEU 47 HD13 -0.03 0.02 0.05 -0.04 0.93 0.92 1i11A15 LEU 47 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1i11A15 GLU 48 H -0.17 0.09 -0.42 -0.55 8.60 7.54 1i11A15 GLU 48 HA -0.17 0.15 0.44 -0.75 4.29 3.96 1i11A15 GLU 48 HB2 -0.08 0.02 0.04 -0.04 2.09 2.03 1i11A15 GLU 48 HB3 -0.12 -0.04 -0.07 -0.04 1.99 1.71 1i11A15 GLU 48 HG2 0.24 0.04 0.01 -0.04 2.34 2.58 1i11A15 GLU 48 HG3 0.06 0.00 0.13 -0.04 2.34 2.50 1i11A15 LYS 49 H -0.31 0.22 -0.73 -0.55 8.42 7.06 1i11A15 LYS 49 HA -0.17 0.09 0.54 -0.75 4.32 4.02 1i11A15 LYS 49 HB2 -0.94 -0.03 0.02 -0.04 1.87 0.88 1i11A15 LYS 49 HB3 -0.42 0.09 0.10 -0.04 1.79 1.52 1i11A15 LYS 49 HG2 -0.01 -0.12 0.02 -0.04 1.46 1.31 1i11A15 LYS 49 HG3 0.17 -0.03 -0.02 -0.04 1.46 1.53 1i11A15 LYS 49 HD2 -0.05 0.34 -0.21 -0.04 1.69 1.73 1i11A15 LYS 49 HD3 0.16 -0.08 -0.42 -0.04 1.68 1.30 1i11A15 LYS 49 HE2 0.30 0.02 -0.05 -0.04 2.99 3.21 1i11A15 LYS 49 HE3 0.11 -0.07 -0.03 -0.04 2.99 2.96 1i11A15 GLN 50 H -0.19 0.36 -0.45 -0.55 8.47 7.64 1i11A15 GLN 50 HA 0.15 0.01 0.43 -0.75 4.36 4.20 1i11A15 GLN 50 HB2 -0.06 0.26 0.25 -0.04 2.15 2.56 1i11A15 GLN 50 HB3 -0.04 0.00 0.02 -0.04 2.02 1.96 1i11A15 GLN 50 HG2 0.06 -0.07 0.08 -0.04 2.40 2.44 1i11A15 GLN 50 HG3 0.04 -0.01 0.06 -0.04 2.39 2.45 1i11A15 GLN 50 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1i11A15 GLN 50 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1i11A15 PRO 51 HA 0.04 0.09 0.49 -0.51 4.44 4.55 1i11A15 PRO 51 HB2 0.07 0.05 -0.00 -0.04 2.28 2.35 1i11A15 PRO 51 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1i11A15 PRO 51 HG2 -0.85 0.14 0.06 -0.04 2.03 1.34 1i11A15 PRO 51 HG3 -0.18 0.05 0.07 -0.04 2.03 1.93 1i11A15 PRO 51 HD2 -0.59 0.15 -0.58 -0.04 3.68 2.61 1i11A15 PRO 51 HD3 -0.20 0.23 0.12 -0.04 3.65 3.76 1i11A15 TYR 52 H -0.41 0.28 -0.42 -0.55 8.29 7.19 1i11A15 TYR 52 HA 0.16 0.13 0.54 -0.75 4.56 4.64 1i11A15 TYR 52 HB2 0.32 -0.01 0.08 -0.04 3.06 3.41 1i11A15 TYR 52 HB3 0.31 0.01 0.17 -0.04 2.98 3.42 1i11A15 TYR 52 HD2 0.29 -0.05 -0.16 -0.04 7.15 7.18 1i11A15 TYR 52 HE2 0.16 -0.07 -0.07 -0.04 6.85 6.83 1i11A15 TYR 53 H 0.22 0.23 -0.84 -0.55 8.29 7.35 1i11A15 TYR 53 HA 0.14 -0.03 0.63 -0.75 4.56 4.54 1i11A15 TYR 53 HB2 0.07 0.29 0.26 -0.04 3.06 3.64 1i11A15 TYR 53 HB3 0.06 -0.01 0.08 -0.04 2.98 3.07 1i11A15 TYR 53 HD2 0.07 -0.01 0.07 -0.04 7.15 7.24 1i11A15 TYR 53 HE2 0.08 0.01 0.03 -0.04 6.85 6.93 1i11A15 GLU 54 H 0.20 0.34 0.05 -0.55 8.60 8.64 1i11A15 GLU 54 HA 0.10 0.03 0.41 -0.75 4.29 4.08 1i11A15 GLU 54 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 1i11A15 GLU 54 HB3 0.08 0.05 0.14 -0.04 1.99 2.21 1i11A15 GLU 54 HG2 0.09 0.03 0.11 -0.04 2.34 2.53 1i11A15 GLU 54 HG3 0.14 -0.07 0.12 -0.04 2.34 2.49 1i11A15 GLU 55 H 0.18 0.24 -0.54 -0.55 8.60 7.93 1i11A15 GLU 55 HA 0.09 0.04 0.30 -0.75 4.29 3.97 1i11A15 GLU 55 HB2 0.19 0.03 -0.00 -0.04 2.09 2.26 1i11A15 GLU 55 HB3 0.11 0.02 -0.07 -0.04 1.99 2.01 1i11A15 GLU 55 HG2 0.10 -0.03 0.04 -0.04 2.34 2.40 1i11A15 GLU 55 HG3 0.15 0.05 0.02 -0.04 2.34 2.53 1i11A15 GLN 56 H 0.16 0.47 -0.77 -0.55 8.47 7.79 1i11A15 GLN 56 HA 0.07 0.12 0.59 -0.75 4.36 4.38 1i11A15 GLN 56 HB2 0.09 -0.12 -0.10 -0.04 2.15 1.98 1i11A15 GLN 56 HB3 0.15 0.04 -0.07 -0.04 2.02 2.10 1i11A15 GLN 56 HG2 0.20 0.25 0.14 -0.04 2.40 2.95 1i11A15 GLN 56 HG3 0.11 0.02 -0.35 -0.04 2.39 2.13 1i11A15 GLN 56 HE21 0.10 -0.00 -0.13 -0.04 6.97 6.90 1i11A15 GLN 56 HE22 0.16 0.05 -0.05 -0.04 7.69 7.81 1i11A15 ALA 57 H 0.11 0.29 0.05 -0.55 8.40 8.30 1i11A15 ALA 57 HA 0.06 0.04 0.37 -0.75 4.34 4.05 1i11A15 ALA 57 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1i11A15 ARG 58 H 0.07 0.60 -0.35 -0.55 8.46 8.22 1i11A15 ARG 58 HA 0.04 0.08 0.49 -0.75 4.34 4.19 1i11A15 ARG 58 HB2 0.04 0.01 -0.04 -0.04 1.90 1.87 1i11A15 ARG 58 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 1i11A15 ARG 58 HG2 0.07 0.03 -0.13 -0.04 1.67 1.59 1i11A15 ARG 58 HG3 0.06 -0.04 -0.07 -0.04 1.67 1.58 1i11A15 ARG 58 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1i11A15 ARG 58 HD3 0.06 -0.08 0.08 -0.04 3.22 3.25 1i11A15 LEU 59 H 0.05 0.37 -0.14 -0.55 8.37 8.11 1i11A15 LEU 59 HA 0.04 0.05 0.46 -0.75 4.35 4.15 1i11A15 LEU 59 HB2 0.03 -0.04 0.09 -0.04 1.64 1.67 1i11A15 LEU 59 HB3 0.03 0.01 0.15 -0.04 1.64 1.79 1i11A15 LEU 59 HG 0.05 0.07 0.33 -0.04 1.64 2.05 1i11A15 LEU 59 HD13 0.04 0.00 -0.18 -0.04 0.93 0.74 1i11A15 LEU 59 HD23 0.02 -0.03 0.02 -0.04 0.89 0.87 1i11A15 SER 60 H 0.06 0.52 -0.40 -0.55 8.46 8.09 1i11A15 SER 60 HA 0.12 0.02 0.54 -0.75 4.49 4.41 1i11A15 SER 60 HB2 0.08 -0.04 0.04 -0.04 3.95 3.99 1i11A15 SER 60 HB3 0.07 0.15 0.09 -0.04 3.93 4.20 1i11A15 LYS 61 H 0.05 0.36 -0.40 -0.55 8.42 7.89 1i11A15 LYS 61 HA 0.03 -0.01 0.46 -0.75 4.32 4.04 1i11A15 LYS 61 HB2 0.03 0.03 0.18 -0.04 1.87 2.06 1i11A15 LYS 61 HB3 0.03 0.20 0.23 -0.04 1.79 2.21 1i11A15 LYS 61 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 1i11A15 LYS 61 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1i11A15 LYS 61 HD2 0.02 0.05 -0.15 -0.04 1.69 1.57 1i11A15 LYS 61 HD3 0.01 -0.02 -0.52 -0.04 1.68 1.12 1i11A15 LYS 61 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1i11A15 LYS 61 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1i11A15 GLN 62 H 0.06 0.33 -0.23 -0.55 8.47 8.07 1i11A15 GLN 62 HA 0.04 0.08 0.36 -0.75 4.36 4.08 1i11A15 GLN 62 HB2 0.06 0.08 0.11 -0.04 2.15 2.35 1i11A15 GLN 62 HB3 0.06 0.00 -0.04 -0.04 2.02 2.00 1i11A15 GLN 62 HG2 0.03 -0.00 -0.01 -0.04 2.40 2.38 1i11A15 GLN 62 HG3 0.03 0.02 0.02 -0.04 2.39 2.43 1i11A15 GLN 62 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1i11A15 GLN 62 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1i11A15 HIS 63 H 0.15 0.23 -0.52 -0.55 8.41 7.73 1i11A15 HIS 63 HA 0.07 0.05 0.35 -0.75 4.63 4.35 1i11A15 HIS 63 HB2 0.04 0.04 0.16 -0.04 3.26 3.46 1i11A15 HIS 63 HB3 0.04 0.24 0.28 -0.04 3.20 3.72 1i11A15 HIS 63 HD2 0.02 0.09 0.09 -0.04 6.97 7.13 1i11A15 HIS 63 HE1 -0.00 0.15 0.04 -0.04 7.75 7.89 1i11A15 LEU 64 H -0.10 0.40 0.05 -0.55 8.37 8.18 1i11A15 LEU 64 HA -0.35 -0.03 0.43 -0.75 4.35 3.64 1i11A15 LEU 64 HB2 -0.07 0.15 0.17 -0.04 1.64 1.84 1i11A15 LEU 64 HB3 -0.08 -0.06 0.05 -0.04 1.64 1.51 1i11A15 LEU 64 HG -0.29 -0.04 0.12 -0.04 1.64 1.38 1i11A15 LEU 64 HD13 -0.03 0.04 0.08 -0.04 0.93 0.98 1i11A15 LEU 64 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 1i11A15 GLU 65 H -0.01 0.32 -0.69 -0.55 8.60 7.67 1i11A15 GLU 65 HA -0.03 0.25 0.41 -0.75 4.29 4.17 1i11A15 GLU 65 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 1i11A15 GLU 65 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1i11A15 GLU 65 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 1i11A15 GLU 65 HG3 -0.00 0.17 0.02 -0.04 2.34 2.49 1i11A15 LYS 66 H 0.05 0.71 -0.58 -0.55 8.42 8.05 1i11A15 LYS 66 HA 0.03 0.10 0.76 -0.75 4.32 4.45 1i11A15 LYS 66 HB2 0.23 0.15 0.23 -0.04 1.87 2.44 1i11A15 LYS 66 HB3 0.13 -0.13 -0.01 -0.04 1.79 1.74 1i11A15 LYS 66 HG2 0.05 0.03 -0.12 -0.04 1.46 1.38 1i11A15 LYS 66 HG3 0.10 -0.00 -0.08 -0.04 1.46 1.44 1i11A15 LYS 66 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 1i11A15 LYS 66 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1i11A15 LYS 66 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1i11A15 LYS 66 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1i11A15 TYR 67 H 0.14 0.20 -0.03 -0.55 8.29 8.05 1i11A15 TYR 67 HA 0.07 0.19 0.93 -0.75 4.56 5.00 1i11A15 TYR 67 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 1i11A15 TYR 67 HB3 0.04 -0.05 0.00 -0.04 2.98 2.93 1i11A15 TYR 67 HD2 0.12 -0.01 -0.08 -0.04 7.15 7.14 1i11A15 TYR 67 HE2 0.10 -0.03 -0.01 -0.04 6.85 6.87 1i11A15 PRO 68 HA 0.11 0.07 0.49 -0.51 4.44 4.61 1i11A15 PRO 68 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1i11A15 PRO 68 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1i11A15 PRO 68 HG2 -0.09 -0.08 0.29 -0.04 2.03 2.11 1i11A15 PRO 68 HG3 -0.11 0.01 0.13 -0.04 2.03 2.02 1i11A15 PRO 68 HD2 -0.02 0.11 0.36 -0.04 3.68 4.08 1i11A15 PRO 68 HD3 0.08 0.08 0.19 -0.04 3.65 3.95 1i11A15 ASP 69 H -0.02 0.23 0.07 -0.55 8.40 8.13 1i11A15 ASP 69 HA -0.13 0.02 0.42 -0.75 4.63 4.18 1i11A15 ASP 69 HB2 -0.06 -0.11 -0.04 -0.04 2.71 2.46 1i11A15 ASP 69 HB3 -0.06 0.02 -0.13 -0.04 2.70 2.50 1i11A15 TYR 70 H 0.07 0.72 -0.31 -0.55 8.29 8.23 1i11A15 TYR 70 HA -0.03 0.25 -0.07 -0.75 4.56 3.96 1i11A15 TYR 70 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.95 1i11A15 TYR 70 HB3 -0.03 0.17 -0.05 -0.04 2.98 3.04 1i11A15 TYR 70 HD2 -0.01 0.11 0.07 -0.04 7.15 7.27 1i11A15 TYR 70 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78