============================================================================= 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 6.052 -13.906 -6.279 -99.200 -91.000 PHE 10 1.000 4.914 8.494 -11.370 -99.200 -91.000 TRP 13 1.040 0.447 8.768 -16.683 -99.200 -91.000 TRP6 13 1.020 2.618 9.475 -15.947 -99.200 -91.000 PHE 25 1.000 13.240 11.183 -25.285 -99.200 -91.000 HIS 29 0.900 19.320 4.390 -16.497 -99.200 -91.000 TRP 41 1.040 1.554 11.282 -11.126 -99.200 -91.000 TRP6 41 1.020 0.049 9.777 -12.204 -99.200 -91.000 TYR 52 0.840 -4.197 8.025 -16.170 -99.200 -91.000 TYR 53 0.840 -4.934 6.947 -7.547 -99.200 -91.000 HIS 63 0.900 -0.426 -10.539 -8.377 -99.200 -91.000 TYR 67 0.840 2.877 -14.475 -10.732 -99.200 -91.000 TYR 70 0.840 3.534 -16.149 -4.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A7 PRO 1 HA -0.08 -0.02 0.21 -0.51 4.44 4.05 1i11A7 PRO 1 HB2 -0.38 0.03 -0.05 -0.04 2.28 1.84 1i11A7 PRO 1 HB3 -0.15 -0.00 0.03 -0.04 2.02 1.86 1i11A7 PRO 1 HG2 -0.34 0.00 0.03 -0.04 2.03 1.68 1i11A7 PRO 1 HG3 -0.15 0.01 0.03 -0.04 2.03 1.88 1i11A7 PRO 1 HD2 -0.07 -0.02 0.03 -0.04 3.68 3.58 1i11A7 PRO 1 HD3 -0.07 0.02 0.03 -0.04 3.65 3.58 1i11A7 HIS 2 H -0.10 0.13 0.01 -0.55 8.41 7.91 1i11A7 HIS 2 HA -0.06 0.26 0.86 -0.75 4.63 4.94 1i11A7 HIS 2 HB2 -1.66 0.03 0.16 -0.04 3.26 1.75 1i11A7 HIS 2 HB3 -1.00 0.02 -0.09 -0.04 3.20 2.08 1i11A7 HIS 2 HD2 -0.26 0.02 -0.31 -0.04 6.97 6.37 1i11A7 HIS 2 HE1 -0.05 0.00 -0.00 -0.04 7.75 7.66 1i11A7 ILE 3 H -0.06 0.18 -0.13 -0.55 8.25 7.70 1i11A7 ILE 3 HA 0.21 0.25 0.90 -0.75 4.18 4.79 1i11A7 ILE 3 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1i11A7 ILE 3 HG12 0.24 0.01 -0.24 -0.04 1.49 1.47 1i11A7 ILE 3 HG13 0.05 0.03 -0.00 -0.04 1.21 1.25 1i11A7 ILE 3 HG23 0.13 -0.00 0.07 -0.04 0.93 1.09 1i11A7 ILE 3 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 1i11A7 LYS 4 H 0.15 0.16 0.09 -0.55 8.42 8.26 1i11A7 LYS 4 HA 0.14 0.19 0.61 -0.75 4.32 4.50 1i11A7 LYS 4 HB2 0.22 0.04 0.09 -0.04 1.87 2.19 1i11A7 LYS 4 HB3 0.11 -0.02 0.12 -0.04 1.79 1.96 1i11A7 LYS 4 HG2 0.12 -0.00 0.20 -0.04 1.46 1.74 1i11A7 LYS 4 HG3 0.15 0.03 0.09 -0.04 1.46 1.70 1i11A7 LYS 4 HD2 0.07 0.00 0.06 -0.04 1.69 1.78 1i11A7 LYS 4 HD3 0.06 -0.01 0.11 -0.04 1.68 1.80 1i11A7 LYS 4 HE2 0.05 -0.03 0.05 -0.04 2.99 3.02 1i11A7 LYS 4 HE3 0.07 -0.01 0.06 -0.04 2.99 3.07 1i11A7 ARG 5 H -0.07 0.09 -0.91 -0.55 8.46 7.02 1i11A7 ARG 5 HA 0.00 0.19 0.88 -0.75 4.34 4.67 1i11A7 ARG 5 HB2 0.01 -0.11 -0.05 -0.04 1.90 1.71 1i11A7 ARG 5 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 1i11A7 ARG 5 HG2 -0.00 0.10 -0.05 -0.04 1.67 1.68 1i11A7 ARG 5 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1i11A7 ARG 5 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 1i11A7 ARG 5 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1i11A7 PRO 6 HA -0.04 0.15 0.35 -0.51 4.44 4.38 1i11A7 PRO 6 HB2 0.00 -0.22 -0.01 -0.04 2.28 2.02 1i11A7 PRO 6 HB3 -0.00 0.10 -0.04 -0.04 2.02 2.04 1i11A7 PRO 6 HG2 0.03 0.00 -0.17 -0.04 2.03 1.84 1i11A7 PRO 6 HG3 0.03 0.05 -0.12 -0.04 2.03 1.96 1i11A7 PRO 6 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 1i11A7 PRO 6 HD3 0.01 0.31 -0.05 -0.04 3.65 3.88 1i11A7 MET 7 H -0.02 0.05 0.06 -0.55 8.47 8.01 1i11A7 MET 7 HA -0.03 0.28 0.87 -0.75 4.52 4.88 1i11A7 MET 7 HB2 -0.03 -0.20 0.17 -0.04 2.15 2.04 1i11A7 MET 7 HB3 -0.04 0.04 0.06 -0.04 2.03 2.05 1i11A7 MET 7 HG2 -0.03 0.14 -0.19 -0.04 2.63 2.51 1i11A7 MET 7 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 1i11A7 MET 7 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.97 1i11A7 ASN 8 H -0.03 0.20 0.20 -0.55 8.53 8.35 1i11A7 ASN 8 HA -0.05 0.19 0.37 -0.75 4.76 4.51 1i11A7 ASN 8 HB2 -0.06 0.48 0.22 -0.04 2.88 3.47 1i11A7 ASN 8 HB3 -0.11 -0.17 -0.23 -0.04 2.79 2.23 1i11A7 ASN 8 HD21 -0.24 0.04 0.00 -0.04 7.03 6.80 1i11A7 ASN 8 HD22 -0.17 0.13 0.03 -0.04 7.74 7.69 1i11A7 ALA 9 H -0.38 0.26 0.16 -0.55 8.40 7.89 1i11A7 ALA 9 HA -0.02 0.31 0.48 -0.75 4.34 4.36 1i11A7 ALA 9 HB3 -0.26 0.04 -0.26 -0.04 1.41 0.88 1i11A7 PHE 10 H -0.34 0.07 -0.37 -0.55 8.34 7.14 1i11A7 PHE 10 HA -1.81 0.15 0.44 -0.75 4.62 2.64 1i11A7 PHE 10 HB2 -1.45 0.08 0.05 -0.04 3.15 1.79 1i11A7 PHE 10 HB3 -0.56 -0.08 0.08 -0.04 3.06 2.47 1i11A7 PHE 10 HD2 -1.33 0.03 -0.33 -0.04 7.28 5.61 1i11A7 PHE 10 HE2 0.03 0.03 -0.10 -0.04 7.38 7.29 1i11A7 PHE 10 HZ 0.13 -0.01 -0.24 -0.04 7.32 7.16 1i11A7 MET 11 H 0.07 0.14 -0.08 -0.55 8.47 8.05 1i11A7 MET 11 HA 0.19 0.05 0.31 -0.75 4.52 4.31 1i11A7 MET 11 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 1i11A7 MET 11 HB3 0.02 0.09 0.08 -0.04 2.03 2.18 1i11A7 MET 11 HG2 0.05 -0.13 0.02 -0.04 2.63 2.53 1i11A7 MET 11 HG3 -0.05 0.05 -0.01 -0.04 2.56 2.51 1i11A7 MET 11 HE3 -0.05 0.02 -0.01 -0.04 2.10 2.02 1i11A7 VAL 12 H -0.01 0.03 -1.13 -0.55 8.24 6.58 1i11A7 VAL 12 HA 0.00 0.11 0.57 -0.75 4.13 4.07 1i11A7 VAL 12 HB 0.04 -0.10 0.28 -0.04 2.12 2.29 1i11A7 VAL 12 HG13 0.10 0.01 -0.13 -0.04 0.97 0.90 1i11A7 VAL 12 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.87 1i11A7 TRP 13 H 0.15 0.74 0.15 -0.55 7.97 8.46 1i11A7 TRP 13 HA -0.25 0.10 0.64 -0.75 4.62 4.36 1i11A7 TRP 13 HB2 -0.57 -0.03 0.15 -0.04 3.23 2.74 1i11A7 TRP 13 HB3 0.09 0.23 0.32 -0.04 3.23 3.83 1i11A7 TRP 13 HD1 -0.81 0.02 0.01 -0.04 7.22 6.40 1i11A7 TRP 13 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 1i11A7 TRP 13 HE3 -0.79 0.07 0.13 -0.04 7.59 6.95 1i11A7 TRP 13 HZ2 0.05 0.13 -0.31 -0.04 7.44 7.26 1i11A7 TRP 13 HZ3 -1.16 -0.08 -0.10 -0.04 7.13 5.74 1i11A7 TRP 13 HH2 -0.00 0.07 0.09 -0.04 7.19 7.30 1i11A7 ALA 14 H 0.19 1.13 0.17 -0.55 8.40 9.35 1i11A7 ALA 14 HA -1.44 0.03 0.46 -0.75 4.34 2.64 1i11A7 ALA 14 HB3 -0.18 0.02 -0.05 -0.04 1.41 1.16 1i11A7 LYS 15 H -0.13 0.30 -0.69 -0.55 8.42 7.34 1i11A7 LYS 15 HA -0.10 0.02 0.44 -0.75 4.32 3.93 1i11A7 LYS 15 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 1i11A7 LYS 15 HB3 -0.04 0.18 0.21 -0.04 1.79 2.10 1i11A7 LYS 15 HG2 -0.05 0.05 0.32 -0.04 1.46 1.75 1i11A7 LYS 15 HG3 -0.11 -0.15 0.01 -0.04 1.46 1.17 1i11A7 LYS 15 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 1i11A7 LYS 15 HD3 -0.02 -0.05 0.09 -0.04 1.68 1.66 1i11A7 LYS 15 HE2 -0.07 -0.06 -0.14 -0.04 2.99 2.67 1i11A7 LYS 15 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1i11A7 ASP 16 H -0.28 0.25 -0.46 -0.55 8.40 7.37 1i11A7 ASP 16 HA -0.16 0.16 0.73 -0.75 4.63 4.61 1i11A7 ASP 16 HB2 -0.19 0.10 0.13 -0.04 2.71 2.71 1i11A7 ASP 16 HB3 -0.25 0.04 -0.01 -0.04 2.70 2.43 1i11A7 GLU 17 H -0.64 0.48 0.03 -0.55 8.60 7.93 1i11A7 GLU 17 HA -0.44 0.09 0.41 -0.75 4.29 3.60 1i11A7 GLU 17 HB2 -1.85 0.22 0.19 -0.04 2.09 0.61 1i11A7 GLU 17 HB3 -1.11 -0.03 -0.04 -0.04 1.99 0.77 1i11A7 GLU 17 HG2 -0.55 0.01 0.03 -0.04 2.34 1.79 1i11A7 GLU 17 HG3 -1.76 0.01 -0.06 -0.04 2.34 0.48 1i11A7 ARG 18 H -0.36 0.75 -0.24 -0.55 8.46 8.06 1i11A7 ARG 18 HA -0.11 0.04 0.52 -0.75 4.34 4.04 1i11A7 ARG 18 HB2 -0.05 -0.07 0.03 -0.04 1.90 1.77 1i11A7 ARG 18 HB3 -0.12 -0.04 0.08 -0.04 1.80 1.68 1i11A7 ARG 18 HG2 -0.09 -0.11 0.02 -0.04 1.67 1.45 1i11A7 ARG 18 HG3 -0.14 -0.08 0.06 -0.04 1.67 1.47 1i11A7 ARG 18 HD2 -0.06 0.01 -0.42 -0.04 3.22 2.72 1i11A7 ARG 18 HD3 -0.04 -0.09 -0.09 -0.04 3.22 2.96 1i11A7 ARG 19 H -0.16 0.20 -0.56 -0.55 8.46 7.39 1i11A7 ARG 19 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1i11A7 ARG 19 HB2 -0.12 0.10 0.35 -0.04 1.90 2.20 1i11A7 ARG 19 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.67 1i11A7 ARG 19 HG2 -0.05 -0.08 0.06 -0.04 1.67 1.56 1i11A7 ARG 19 HG3 -0.07 0.10 0.11 -0.04 1.67 1.77 1i11A7 ARG 19 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.14 1i11A7 ARG 19 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.13 1i11A7 LYS 20 H -0.16 0.65 -0.33 -0.55 8.42 8.03 1i11A7 LYS 20 HA -0.09 0.03 0.44 -0.75 4.32 3.95 1i11A7 LYS 20 HB2 -0.16 0.21 0.14 -0.04 1.87 2.02 1i11A7 LYS 20 HB3 -0.13 0.02 0.00 -0.04 1.79 1.65 1i11A7 LYS 20 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.36 1i11A7 LYS 20 HG3 -0.08 -0.01 0.09 -0.04 1.46 1.42 1i11A7 LYS 20 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 1i11A7 LYS 20 HD3 -0.13 -0.00 -0.05 -0.04 1.68 1.46 1i11A7 LYS 20 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1i11A7 LYS 20 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1i11A7 ILE 21 H -0.08 0.16 -0.66 -0.55 8.25 7.12 1i11A7 ILE 21 HA 0.03 0.14 0.81 -0.75 4.18 4.41 1i11A7 ILE 21 HB -0.02 0.27 0.20 -0.04 1.89 2.30 1i11A7 ILE 21 HG12 0.17 -0.05 -0.03 -0.04 1.49 1.54 1i11A7 ILE 21 HG13 0.20 0.01 0.04 -0.04 1.21 1.42 1i11A7 ILE 21 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.96 1i11A7 ILE 21 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1i11A7 LEU 22 H 0.00 1.04 0.14 -0.55 8.37 9.01 1i11A7 LEU 22 HA 0.11 0.21 0.21 -0.75 4.35 4.13 1i11A7 LEU 22 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1i11A7 LEU 22 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1i11A7 LEU 22 HG 0.03 -0.08 -0.07 -0.04 1.64 1.48 1i11A7 LEU 22 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.88 1i11A7 LEU 22 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1i11A7 GLN 23 H -0.05 0.25 -0.83 -0.55 8.47 7.29 1i11A7 GLN 23 HA -0.07 0.02 0.35 -0.75 4.36 3.90 1i11A7 GLN 23 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.97 1i11A7 GLN 23 HB3 -0.07 0.13 0.07 -0.04 2.02 2.11 1i11A7 GLN 23 HG2 -0.10 -0.08 -0.42 -0.04 2.40 1.75 1i11A7 GLN 23 HG3 -0.14 -0.01 -0.23 -0.04 2.39 1.97 1i11A7 GLN 23 HE21 -0.09 -0.04 0.06 -0.04 6.97 6.86 1i11A7 GLN 23 HE22 -0.06 -0.13 0.06 -0.04 7.69 7.51 1i11A7 ALA 24 H -0.20 0.26 -0.42 -0.55 8.40 7.50 1i11A7 ALA 24 HA -0.44 0.04 0.54 -0.75 4.34 3.72 1i11A7 ALA 24 HB3 -0.73 -0.00 0.13 -0.04 1.41 0.77 1i11A7 PHE 25 H -0.15 0.21 -0.75 -0.55 8.34 7.10 1i11A7 PHE 25 HA 0.00 0.07 0.63 -0.75 4.62 4.56 1i11A7 PHE 25 HB2 0.00 -0.01 0.09 -0.04 3.15 3.20 1i11A7 PHE 25 HB3 0.01 -0.17 0.14 -0.04 3.06 3.01 1i11A7 PHE 25 HD2 -0.00 -0.05 -0.05 -0.04 7.28 7.13 1i11A7 PHE 25 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 1i11A7 PHE 25 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1i11A7 PRO 26 HA 0.03 0.09 0.40 -0.51 4.44 4.46 1i11A7 PRO 26 HB2 0.01 -0.05 0.04 -0.04 2.28 2.23 1i11A7 PRO 26 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1i11A7 PRO 26 HG2 0.00 -0.06 -0.00 -0.04 2.03 1.93 1i11A7 PRO 26 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 1i11A7 PRO 26 HD2 0.01 0.02 0.01 -0.04 3.68 3.68 1i11A7 PRO 26 HD3 -0.08 0.36 -0.26 -0.04 3.65 3.63 1i11A7 ASP 27 H 0.10 -0.01 -0.63 -0.55 8.40 7.32 1i11A7 ASP 27 HA 0.03 0.17 0.71 -0.75 4.63 4.79 1i11A7 ASP 27 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 1i11A7 ASP 27 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.61 1i11A7 MET 28 H 0.15 0.02 -0.21 -0.55 8.47 7.88 1i11A7 MET 28 HA 0.12 -0.04 0.42 -0.75 4.52 4.26 1i11A7 MET 28 HB2 0.10 -0.03 0.14 -0.04 2.15 2.33 1i11A7 MET 28 HB3 0.13 0.11 0.22 -0.04 2.03 2.45 1i11A7 MET 28 HG2 0.02 -0.11 -0.14 -0.04 2.63 2.36 1i11A7 MET 28 HG3 0.01 -0.02 -0.00 -0.04 2.56 2.51 1i11A7 MET 28 HE3 -0.46 0.01 -0.01 -0.04 2.10 1.59 1i11A7 HIS 29 H 0.33 0.25 0.38 -0.55 8.41 8.82 1i11A7 HIS 29 HA 0.01 0.22 0.43 -0.75 4.63 4.54 1i11A7 HIS 29 HB2 0.00 -0.08 0.18 -0.04 3.26 3.32 1i11A7 HIS 29 HB3 0.01 0.22 0.14 -0.04 3.20 3.53 1i11A7 HIS 29 HD2 0.00 -0.03 0.07 -0.04 6.97 6.97 1i11A7 HIS 29 HE1 -0.00 0.06 0.00 -0.04 7.75 7.76 1i11A7 ASN 30 H -0.04 0.22 0.14 -0.55 8.53 8.31 1i11A7 ASN 30 HA -0.09 0.06 0.34 -0.75 4.76 4.32 1i11A7 ASN 30 HB2 -0.08 0.07 0.18 -0.04 2.88 3.02 1i11A7 ASN 30 HB3 -0.17 -0.03 0.10 -0.04 2.79 2.65 1i11A7 ASN 30 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1i11A7 ASN 30 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1i11A7 SER 31 H -0.66 0.14 -0.08 -0.55 8.46 7.31 1i11A7 SER 31 HA -0.16 0.04 0.31 -0.75 4.49 3.92 1i11A7 SER 31 HB2 -0.07 0.04 0.09 -0.04 3.95 3.96 1i11A7 SER 31 HB3 -0.49 -0.03 0.08 -0.04 3.93 3.45 1i11A7 ASN 32 H -0.32 0.31 -0.82 -0.55 8.53 7.15 1i11A7 ASN 32 HA -0.02 0.15 0.87 -0.75 4.76 5.01 1i11A7 ASN 32 HB2 0.14 -0.03 0.05 -0.04 2.88 3.00 1i11A7 ASN 32 HB3 0.02 0.02 -0.07 -0.04 2.79 2.72 1i11A7 ASN 32 HD21 0.13 -0.08 -0.22 -0.04 7.03 6.82 1i11A7 ASN 32 HD22 0.06 0.02 -0.06 -0.04 7.74 7.72 1i11A7 ILE 33 H -0.04 0.76 0.06 -0.55 8.25 8.48 1i11A7 ILE 33 HA 0.00 0.02 0.34 -0.75 4.18 3.80 1i11A7 ILE 33 HB -0.02 -0.05 -0.03 -0.04 1.89 1.76 1i11A7 ILE 33 HG12 0.04 0.10 -0.15 -0.04 1.49 1.43 1i11A7 ILE 33 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 1i11A7 ILE 33 HG23 -0.00 -0.05 0.01 -0.04 0.93 0.85 1i11A7 ILE 33 HD13 0.07 -0.05 -0.01 -0.04 0.88 0.86 1i11A7 SER 34 H -0.03 0.72 -0.53 -0.55 8.46 8.08 1i11A7 SER 34 HA 0.10 -0.06 0.32 -0.75 4.49 4.10 1i11A7 SER 34 HB2 -0.03 0.21 -0.09 -0.04 3.95 4.00 1i11A7 SER 34 HB3 0.01 0.01 -0.12 -0.04 3.93 3.78 1i11A7 LYS 35 H 0.02 0.44 -0.19 -0.55 8.42 8.14 1i11A7 LYS 35 HA 0.07 0.01 0.36 -0.75 4.32 4.01 1i11A7 LYS 35 HB2 0.01 0.13 0.08 -0.04 1.87 2.05 1i11A7 LYS 35 HB3 0.03 -0.02 0.03 -0.04 1.79 1.80 1i11A7 LYS 35 HG2 0.02 -0.05 0.01 -0.04 1.46 1.39 1i11A7 LYS 35 HG3 0.01 0.11 0.12 -0.04 1.46 1.66 1i11A7 LYS 35 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1i11A7 LYS 35 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1i11A7 LYS 35 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1i11A7 LYS 35 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1i11A7 ILE 36 H 0.05 0.25 -0.58 -0.55 8.25 7.42 1i11A7 ILE 36 HA 0.06 0.08 0.40 -0.75 4.18 3.97 1i11A7 ILE 36 HB 0.03 0.09 0.27 -0.04 1.89 2.23 1i11A7 ILE 36 HG12 -0.09 0.01 -0.05 -0.04 1.49 1.33 1i11A7 ILE 36 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 1i11A7 ILE 36 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1i11A7 ILE 36 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 1i11A7 LEU 37 H 0.13 0.92 0.11 -0.55 8.37 8.98 1i11A7 LEU 37 HA 0.25 0.04 0.39 -0.75 4.35 4.28 1i11A7 LEU 37 HB2 0.35 0.08 0.18 -0.04 1.64 2.21 1i11A7 LEU 37 HB3 0.21 -0.09 -0.04 -0.04 1.64 1.68 1i11A7 LEU 37 HG 0.01 0.14 0.01 -0.04 1.64 1.76 1i11A7 LEU 37 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 1i11A7 LEU 37 HD23 -0.47 0.02 -0.04 -0.04 0.89 0.36 1i11A7 GLY 38 H 0.42 0.76 0.04 -0.55 8.43 9.10 1i11A7 GLY 38 HA2 0.78 -0.08 0.35 -0.51 4.01 4.56 1i11A7 GLY 38 HA3 0.30 0.11 0.30 -0.51 4.01 4.21 1i11A7 SER 39 H 0.26 0.17 -1.34 -0.55 8.46 7.00 1i11A7 SER 39 HA 0.15 0.08 0.81 -0.75 4.49 4.78 1i11A7 SER 39 HB2 0.10 0.09 0.09 -0.04 3.95 4.19 1i11A7 SER 39 HB3 0.12 0.10 0.15 -0.04 3.93 4.25 1i11A7 ARG 40 H 0.36 0.30 0.01 -0.55 8.46 8.59 1i11A7 ARG 40 HA 0.23 0.14 0.66 -0.75 4.34 4.61 1i11A7 ARG 40 HB2 0.55 -0.04 0.28 -0.04 1.90 2.64 1i11A7 ARG 40 HB3 0.70 -0.08 -0.01 -0.04 1.80 2.36 1i11A7 ARG 40 HG2 0.17 0.02 -0.06 -0.04 1.67 1.76 1i11A7 ARG 40 HG3 0.15 0.01 -0.14 -0.04 1.67 1.65 1i11A7 ARG 40 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.11 1i11A7 ARG 40 HD3 0.20 -0.02 -0.02 -0.04 3.22 3.33 1i11A7 TRP 41 H 0.45 0.98 0.13 -0.55 7.97 8.99 1i11A7 TRP 41 HA -1.14 0.02 0.36 -0.75 4.62 3.10 1i11A7 TRP 41 HB2 -0.80 0.00 -0.02 -0.04 3.23 2.38 1i11A7 TRP 41 HB3 0.13 0.01 0.08 -0.04 3.23 3.40 1i11A7 TRP 41 HD1 0.12 0.07 -0.14 -0.04 7.22 7.23 1i11A7 TRP 41 HE1 0.05 0.01 -0.08 -0.04 10.20 10.15 1i11A7 TRP 41 HE3 -4.22 0.05 -0.07 -0.04 7.59 3.32 1i11A7 TRP 41 HZ2 -0.09 -0.00 -0.09 -0.04 7.44 7.21 1i11A7 TRP 41 HZ3 -0.96 0.04 -0.03 -0.04 7.13 6.14 1i11A7 TRP 41 HH2 0.03 0.01 -0.19 -0.04 7.19 7.01 1i11A7 LYS 42 H 0.27 0.34 -0.21 -0.55 8.42 8.27 1i11A7 LYS 42 HA -0.06 -0.01 0.35 -0.75 4.32 3.84 1i11A7 LYS 42 HB2 0.16 0.22 0.19 -0.04 1.87 2.40 1i11A7 LYS 42 HB3 0.06 0.07 -0.06 -0.04 1.79 1.82 1i11A7 LYS 42 HG2 0.02 -0.01 0.09 -0.04 1.46 1.53 1i11A7 LYS 42 HG3 0.11 -0.07 0.06 -0.04 1.46 1.52 1i11A7 LYS 42 HD2 0.08 0.07 0.04 -0.04 1.69 1.84 1i11A7 LYS 42 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1i11A7 LYS 42 HE2 0.08 -0.04 0.02 -0.04 2.99 3.00 1i11A7 LYS 42 HE3 0.07 0.00 0.02 -0.04 2.99 3.05 1i11A7 ALA 43 H 0.03 -0.00 -1.17 -0.55 8.40 6.71 1i11A7 ALA 43 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1i11A7 ALA 43 HB3 0.06 -0.03 0.15 -0.04 1.41 1.55 1i11A7 MET 44 H -0.28 0.49 -0.74 -0.55 8.47 7.40 1i11A7 MET 44 HA -0.13 0.10 0.58 -0.75 4.52 4.32 1i11A7 MET 44 HB2 -0.44 -0.18 0.09 -0.04 2.15 1.57 1i11A7 MET 44 HB3 -0.65 0.09 0.16 -0.04 2.03 1.58 1i11A7 MET 44 HG2 -1.66 -0.01 -0.00 -0.04 2.63 0.91 1i11A7 MET 44 HG3 -0.62 -0.03 -0.33 -0.04 2.56 1.53 1i11A7 MET 44 HE3 -0.85 0.02 -0.19 -0.04 2.10 1.04 1i11A7 THR 45 H -0.26 0.12 -0.01 -0.55 8.28 7.59 1i11A7 THR 45 HA -0.15 0.29 0.95 -0.75 4.39 4.72 1i11A7 THR 45 HB -0.10 -0.11 0.12 -0.04 4.32 4.20 1i11A7 THR 45 HG23 -0.07 0.10 -0.08 -0.04 1.22 1.14 1i11A7 ASN 46 H -0.21 0.36 -0.02 -0.55 8.53 8.11 1i11A7 ASN 46 HA -0.23 0.04 0.31 -0.75 4.76 4.13 1i11A7 ASN 46 HB2 -0.11 0.09 0.12 -0.04 2.88 2.94 1i11A7 ASN 46 HB3 -0.09 -0.01 0.04 -0.04 2.79 2.68 1i11A7 ASN 46 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.98 1i11A7 ASN 46 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1i11A7 LEU 47 H -0.11 0.07 -0.47 -0.55 8.37 7.31 1i11A7 LEU 47 HA -0.09 0.04 0.46 -0.75 4.35 4.01 1i11A7 LEU 47 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 1i11A7 LEU 47 HB3 -0.08 0.05 0.00 -0.04 1.64 1.57 1i11A7 LEU 47 HG -0.05 0.03 0.04 -0.04 1.64 1.62 1i11A7 LEU 47 HD13 -0.06 0.00 0.11 -0.04 0.93 0.94 1i11A7 LEU 47 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1i11A7 GLU 48 H -0.17 1.29 0.10 -0.55 8.60 9.27 1i11A7 GLU 48 HA -0.21 0.08 0.56 -0.75 4.29 3.97 1i11A7 GLU 48 HB2 -0.15 0.04 0.18 -0.04 2.09 2.12 1i11A7 GLU 48 HB3 -0.14 -0.03 0.05 -0.04 1.99 1.82 1i11A7 GLU 48 HG2 -0.01 -0.00 0.10 -0.04 2.34 2.39 1i11A7 GLU 48 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.27 1i11A7 LYS 49 H -0.24 0.57 -0.62 -0.55 8.42 7.58 1i11A7 LYS 49 HA -0.34 0.03 0.53 -0.75 4.32 3.79 1i11A7 LYS 49 HB2 -0.17 0.19 0.15 -0.04 1.87 2.00 1i11A7 LYS 49 HB3 0.24 -0.02 -0.05 -0.04 1.79 1.91 1i11A7 LYS 49 HG2 0.50 -0.09 -0.03 -0.04 1.46 1.81 1i11A7 LYS 49 HG3 -0.58 0.00 -0.06 -0.04 1.46 0.78 1i11A7 LYS 49 HD2 -1.65 0.02 -0.10 -0.04 1.69 -0.08 1i11A7 LYS 49 HD3 -0.47 -0.03 -0.06 -0.04 1.68 1.07 1i11A7 LYS 49 HE2 0.49 -0.03 -0.03 -0.04 2.99 3.38 1i11A7 LYS 49 HE3 0.53 -0.01 -0.05 -0.04 2.99 3.41 1i11A7 GLN 50 H -0.12 0.36 -0.19 -0.55 8.47 7.96 1i11A7 GLN 50 HA 0.07 0.00 0.40 -0.75 4.36 4.08 1i11A7 GLN 50 HB2 -0.06 0.07 0.09 -0.04 2.15 2.21 1i11A7 GLN 50 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 1i11A7 GLN 50 HG2 -0.06 -0.09 0.16 -0.04 2.40 2.38 1i11A7 GLN 50 HG3 -0.08 0.35 0.27 -0.04 2.39 2.89 1i11A7 GLN 50 HE21 -0.04 0.03 0.07 -0.04 6.97 6.99 1i11A7 GLN 50 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.63 1i11A7 PRO 51 HA 0.05 0.09 0.48 -0.51 4.44 4.55 1i11A7 PRO 51 HB2 0.10 0.06 -0.01 -0.04 2.28 2.38 1i11A7 PRO 51 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1i11A7 PRO 51 HG2 -0.79 0.18 0.10 -0.04 2.03 1.48 1i11A7 PRO 51 HG3 -0.17 0.05 0.08 -0.04 2.03 1.94 1i11A7 PRO 51 HD2 -0.44 0.09 -0.90 -0.04 3.68 2.38 1i11A7 PRO 51 HD3 -0.16 0.20 0.06 -0.04 3.65 3.70 1i11A7 TYR 52 H -0.48 0.34 -0.15 -0.55 8.29 7.44 1i11A7 TYR 52 HA 0.14 0.09 0.41 -0.75 4.56 4.44 1i11A7 TYR 52 HB2 0.28 -0.01 0.04 -0.04 3.06 3.32 1i11A7 TYR 52 HB3 0.29 0.02 0.18 -0.04 2.98 3.43 1i11A7 TYR 52 HD2 0.16 -0.08 -0.09 -0.04 7.15 7.10 1i11A7 TYR 52 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.71 1i11A7 TYR 53 H 0.22 0.19 -0.98 -0.55 8.29 7.18 1i11A7 TYR 53 HA 0.15 -0.03 0.63 -0.75 4.56 4.56 1i11A7 TYR 53 HB2 0.05 0.24 0.25 -0.04 3.06 3.56 1i11A7 TYR 53 HB3 0.06 -0.00 0.09 -0.04 2.98 3.08 1i11A7 TYR 53 HD2 0.08 0.10 -0.08 -0.04 7.15 7.21 1i11A7 TYR 53 HE2 0.13 0.02 -0.00 -0.04 6.85 6.95 1i11A7 GLU 54 H 0.20 0.58 0.18 -0.55 8.60 9.02 1i11A7 GLU 54 HA 0.12 0.01 0.44 -0.75 4.29 4.11 1i11A7 GLU 54 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 1i11A7 GLU 54 HB3 0.08 0.03 0.17 -0.04 1.99 2.23 1i11A7 GLU 54 HG2 0.11 0.04 0.32 -0.04 2.34 2.77 1i11A7 GLU 54 HG3 0.09 0.01 -0.07 -0.04 2.34 2.33 1i11A7 GLU 55 H 0.16 0.45 -0.52 -0.55 8.60 8.14 1i11A7 GLU 55 HA 0.10 0.03 0.35 -0.75 4.29 4.01 1i11A7 GLU 55 HB2 0.21 0.02 0.10 -0.04 2.09 2.38 1i11A7 GLU 55 HB3 0.13 -0.03 -0.01 -0.04 1.99 2.04 1i11A7 GLU 55 HG2 0.11 -0.05 0.01 -0.04 2.34 2.37 1i11A7 GLU 55 HG3 0.18 0.14 -0.04 -0.04 2.34 2.58 1i11A7 GLN 56 H 0.12 0.53 -0.70 -0.55 8.47 7.88 1i11A7 GLN 56 HA 0.06 0.05 0.51 -0.75 4.36 4.23 1i11A7 GLN 56 HB2 0.04 -0.13 -0.03 -0.04 2.15 1.98 1i11A7 GLN 56 HB3 0.05 0.13 0.14 -0.04 2.02 2.30 1i11A7 GLN 56 HG2 0.15 0.21 0.17 -0.04 2.40 2.88 1i11A7 GLN 56 HG3 0.09 0.02 -0.32 -0.04 2.39 2.13 1i11A7 GLN 56 HE21 0.15 -0.00 -0.05 -0.04 6.97 7.03 1i11A7 GLN 56 HE22 0.12 0.03 -0.06 -0.04 7.69 7.74 1i11A7 ALA 57 H 0.10 0.32 0.00 -0.55 8.40 8.27 1i11A7 ALA 57 HA 0.07 0.04 0.34 -0.75 4.34 4.03 1i11A7 ALA 57 HB3 0.07 0.05 0.12 -0.04 1.41 1.60 1i11A7 ARG 58 H 0.07 0.30 -0.75 -0.55 8.46 7.52 1i11A7 ARG 58 HA 0.05 0.04 0.48 -0.75 4.34 4.15 1i11A7 ARG 58 HB2 0.06 0.22 0.10 -0.04 1.90 2.24 1i11A7 ARG 58 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 1i11A7 ARG 58 HG2 0.05 -0.04 -0.01 -0.04 1.67 1.63 1i11A7 ARG 58 HG3 0.07 0.20 0.00 -0.04 1.67 1.90 1i11A7 ARG 58 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1i11A7 ARG 58 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1i11A7 LEU 59 H 0.06 0.41 -0.14 -0.55 8.37 8.15 1i11A7 LEU 59 HA 0.06 -0.00 0.35 -0.75 4.35 4.00 1i11A7 LEU 59 HB2 0.04 0.04 0.05 -0.04 1.64 1.72 1i11A7 LEU 59 HB3 0.04 -0.03 0.09 -0.04 1.64 1.69 1i11A7 LEU 59 HG 0.05 0.14 0.46 -0.04 1.64 2.26 1i11A7 LEU 59 HD13 0.03 -0.05 0.03 -0.04 0.93 0.89 1i11A7 LEU 59 HD23 0.04 -0.06 0.03 -0.04 0.89 0.86 1i11A7 SER 60 H 0.07 0.31 -0.73 -0.55 8.46 7.56 1i11A7 SER 60 HA 0.16 0.07 0.48 -0.75 4.49 4.44 1i11A7 SER 60 HB2 0.10 -0.01 0.08 -0.04 3.95 4.08 1i11A7 SER 60 HB3 0.07 -0.04 0.05 -0.04 3.93 3.98 1i11A7 LYS 61 H 0.07 0.32 -0.15 -0.55 8.42 8.10 1i11A7 LYS 61 HA 0.05 0.03 0.46 -0.75 4.32 4.10 1i11A7 LYS 61 HB2 0.05 0.04 0.30 -0.04 1.87 2.22 1i11A7 LYS 61 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 1i11A7 LYS 61 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 1i11A7 LYS 61 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1i11A7 LYS 61 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1i11A7 LYS 61 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1i11A7 LYS 61 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1i11A7 LYS 61 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1i11A7 GLN 62 H 0.06 0.60 -0.01 -0.55 8.47 8.57 1i11A7 GLN 62 HA 0.01 0.04 0.40 -0.75 4.36 4.05 1i11A7 GLN 62 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1i11A7 GLN 62 HB3 0.02 -0.04 0.04 -0.04 2.02 2.01 1i11A7 GLN 62 HG2 0.05 0.08 -0.06 -0.04 2.40 2.43 1i11A7 GLN 62 HG3 0.07 0.28 -0.07 -0.04 2.39 2.64 1i11A7 GLN 62 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1i11A7 GLN 62 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 1i11A7 HIS 63 H 0.14 0.11 -0.99 -0.55 8.41 7.12 1i11A7 HIS 63 HA 0.04 0.02 0.41 -0.75 4.63 4.35 1i11A7 HIS 63 HB2 0.06 0.12 0.15 -0.04 3.26 3.55 1i11A7 HIS 63 HB3 0.06 0.17 0.28 -0.04 3.20 3.66 1i11A7 HIS 63 HD2 0.08 -0.12 -0.14 -0.04 6.97 6.74 1i11A7 HIS 63 HE1 0.20 -0.14 -0.34 -0.04 7.75 7.43 1i11A7 LEU 64 H -0.02 0.45 0.01 -0.55 8.37 8.26 1i11A7 LEU 64 HA -0.32 0.20 0.21 -0.75 4.35 3.68 1i11A7 LEU 64 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1i11A7 LEU 64 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.43 1i11A7 LEU 64 HG -0.17 0.01 0.06 -0.04 1.64 1.49 1i11A7 LEU 64 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1i11A7 LEU 64 HD23 -0.00 0.05 0.17 -0.04 0.89 1.06 1i11A7 GLU 65 H -0.05 0.26 -0.69 -0.55 8.60 7.57 1i11A7 GLU 65 HA -0.05 -0.04 0.26 -0.75 4.29 3.71 1i11A7 GLU 65 HB2 -0.03 -0.09 0.06 -0.04 2.09 1.99 1i11A7 GLU 65 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 1i11A7 GLU 65 HG2 -0.02 -0.16 0.11 -0.04 2.34 2.23 1i11A7 GLU 65 HG3 -0.08 0.19 -0.14 -0.04 2.34 2.27 1i11A7 LYS 66 H -0.18 0.50 -0.67 -0.55 8.42 7.52 1i11A7 LYS 66 HA -0.27 0.03 0.70 -0.75 4.32 4.04 1i11A7 LYS 66 HB2 -0.40 0.24 0.21 -0.04 1.87 1.87 1i11A7 LYS 66 HB3 -0.91 -0.11 0.02 -0.04 1.79 0.74 1i11A7 LYS 66 HG2 -0.17 -0.04 -0.05 -0.04 1.46 1.15 1i11A7 LYS 66 HG3 -0.12 0.16 0.04 -0.04 1.46 1.51 1i11A7 LYS 66 HD2 -0.22 -0.01 0.02 -0.04 1.69 1.44 1i11A7 LYS 66 HD3 -0.14 -0.06 0.01 -0.04 1.68 1.45 1i11A7 LYS 66 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.96 1i11A7 LYS 66 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1i11A7 TYR 67 H -0.29 0.36 -0.02 -0.55 8.29 7.80 1i11A7 TYR 67 HA -0.04 0.14 0.87 -0.75 4.56 4.78 1i11A7 TYR 67 HB2 -0.32 -0.01 0.10 -0.04 3.06 2.80 1i11A7 TYR 67 HB3 -0.13 -0.09 0.08 -0.04 2.98 2.81 1i11A7 TYR 67 HD2 0.06 0.02 -0.04 -0.04 7.15 7.15 1i11A7 TYR 67 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1i11A7 PRO 68 HA -0.01 0.08 0.50 -0.51 4.44 4.51 1i11A7 PRO 68 HB2 0.00 -0.04 0.04 -0.04 2.28 2.25 1i11A7 PRO 68 HB3 -0.02 0.09 0.02 -0.04 2.02 2.06 1i11A7 PRO 68 HG2 0.01 -0.14 0.09 -0.04 2.03 1.96 1i11A7 PRO 68 HG3 -0.02 0.12 -0.01 -0.04 2.03 2.08 1i11A7 PRO 68 HD2 0.05 0.05 0.06 -0.04 3.68 3.80 1i11A7 PRO 68 HD3 -0.07 0.30 -0.79 -0.04 3.65 3.04 1i11A7 ASP 69 H 0.04 0.19 0.03 -0.55 8.40 8.11 1i11A7 ASP 69 HA 0.02 0.12 0.50 -0.75 4.63 4.51 1i11A7 ASP 69 HB2 0.02 -0.03 0.11 -0.04 2.71 2.76 1i11A7 ASP 69 HB3 0.04 0.02 0.10 -0.04 2.70 2.81 1i11A7 TYR 70 H 0.15 0.23 -1.27 -0.55 8.29 6.86 1i11A7 TYR 70 HA -0.02 0.06 0.15 -0.75 4.56 3.99 1i11A7 TYR 70 HB2 0.00 -0.03 -0.05 -0.04 3.06 2.94 1i11A7 TYR 70 HB3 -0.06 0.15 -0.04 -0.04 2.98 2.99 1i11A7 TYR 70 HD2 -0.15 0.00 0.04 -0.04 7.15 7.01 1i11A7 TYR 70 HE2 -0.22 -0.06 0.02 -0.04 6.85 6.55