============================================================================= 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 3.457 -10.786 1.579 -99.200 -91.000 PHE 10 1.000 4.736 8.611 -11.362 -99.200 -91.000 TRP 13 1.040 0.475 8.674 -17.167 -99.200 -91.000 TRP6 13 1.020 2.572 9.453 -16.304 -99.200 -91.000 PHE 25 1.000 12.457 11.903 -25.623 -99.200 -91.000 HIS 29 0.900 20.180 3.449 -18.066 -99.200 -91.000 TRP 41 1.040 1.042 11.567 -11.541 -99.200 -91.000 TRP6 41 1.020 -0.339 10.039 -12.748 -99.200 -91.000 TYR 52 0.840 -3.777 7.734 -17.070 -99.200 -91.000 TYR 53 0.840 -6.260 8.092 -9.423 -99.200 -91.000 HIS 63 0.900 0.050 -7.650 -2.946 -99.200 -91.000 TYR 67 0.840 -0.903 -10.500 0.861 -99.200 -91.000 TYR 70 0.840 1.534 -15.724 3.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i11A19 PRO 1 HA 0.03 -0.01 0.21 -0.51 4.44 4.16 1i11A19 PRO 1 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1i11A19 PRO 1 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 1i11A19 PRO 1 HG2 0.07 0.02 0.05 -0.04 2.03 2.13 1i11A19 PRO 1 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 1i11A19 PRO 1 HD2 0.07 0.01 0.02 -0.04 3.68 3.73 1i11A19 PRO 1 HD3 0.04 0.02 0.03 -0.04 3.65 3.69 1i11A19 HIS 2 H 0.14 0.19 0.00 -0.55 8.41 8.20 1i11A19 HIS 2 HA -0.10 0.20 0.82 -0.75 4.63 4.80 1i11A19 HIS 2 HB2 -0.09 -0.01 0.05 -0.04 3.26 3.17 1i11A19 HIS 2 HB3 -0.45 0.05 0.20 -0.04 3.20 2.96 1i11A19 HIS 2 HD2 -0.08 0.03 0.01 -0.04 6.97 6.89 1i11A19 HIS 2 HE1 -0.04 0.01 0.00 -0.04 7.75 7.68 1i11A19 ILE 3 H -0.02 0.26 -0.54 -0.55 8.25 7.40 1i11A19 ILE 3 HA 0.05 0.22 0.80 -0.75 4.18 4.50 1i11A19 ILE 3 HB 0.07 -0.02 0.14 -0.04 1.89 2.05 1i11A19 ILE 3 HG12 0.04 0.02 -0.09 -0.04 1.49 1.42 1i11A19 ILE 3 HG13 0.02 0.01 0.00 -0.04 1.21 1.20 1i11A19 ILE 3 HG23 0.10 0.03 -0.11 -0.04 0.93 0.91 1i11A19 ILE 3 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1i11A19 LYS 4 H 0.02 0.26 -0.34 -0.55 8.42 7.81 1i11A19 LYS 4 HA -0.04 0.09 0.49 -0.75 4.32 4.11 1i11A19 LYS 4 HB2 -0.18 0.01 0.04 -0.04 1.87 1.70 1i11A19 LYS 4 HB3 -0.20 0.02 0.18 -0.04 1.79 1.75 1i11A19 LYS 4 HG2 -0.11 -0.01 0.02 -0.04 1.46 1.32 1i11A19 LYS 4 HG3 -0.07 0.01 0.00 -0.04 1.46 1.36 1i11A19 LYS 4 HD2 -0.11 0.01 0.02 -0.04 1.69 1.57 1i11A19 LYS 4 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.56 1i11A19 LYS 4 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1i11A19 LYS 4 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1i11A19 ARG 5 H 0.02 0.49 -0.04 -0.55 8.46 8.38 1i11A19 ARG 5 HA -0.08 0.22 0.88 -0.75 4.34 4.61 1i11A19 ARG 5 HB2 0.04 -0.05 0.15 -0.04 1.90 2.00 1i11A19 ARG 5 HB3 0.12 0.04 -0.05 -0.04 1.80 1.86 1i11A19 ARG 5 HG2 0.15 -0.02 -0.03 -0.04 1.67 1.72 1i11A19 ARG 5 HG3 0.13 0.04 -0.27 -0.04 1.67 1.53 1i11A19 ARG 5 HD2 0.03 -0.04 0.18 -0.04 3.22 3.34 1i11A19 ARG 5 HD3 0.04 -0.03 0.05 -0.04 3.22 3.24 1i11A19 PRO 6 HA -0.02 0.13 0.47 -0.51 4.44 4.51 1i11A19 PRO 6 HB2 -0.02 -0.01 0.16 -0.04 2.28 2.37 1i11A19 PRO 6 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1i11A19 PRO 6 HG2 -0.05 0.02 -0.05 -0.04 2.03 1.91 1i11A19 PRO 6 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.94 1i11A19 PRO 6 HD2 -0.08 0.15 0.00 -0.04 3.68 3.71 1i11A19 PRO 6 HD3 -0.07 0.05 -0.80 -0.04 3.65 2.79 1i11A19 MET 7 H -0.03 0.19 -0.91 -0.55 8.47 7.18 1i11A19 MET 7 HA -0.04 0.16 0.81 -0.75 4.52 4.69 1i11A19 MET 7 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.01 1i11A19 MET 7 HB3 -0.04 0.05 -0.04 -0.04 2.03 1.96 1i11A19 MET 7 HG2 -0.05 0.01 -0.16 -0.04 2.63 2.38 1i11A19 MET 7 HG3 -0.03 0.03 -0.15 -0.04 2.56 2.37 1i11A19 MET 7 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.96 1i11A19 ASN 8 H -0.05 0.24 0.12 -0.55 8.53 8.29 1i11A19 ASN 8 HA -0.06 0.17 0.36 -0.75 4.76 4.47 1i11A19 ASN 8 HB2 -0.05 0.33 0.23 -0.04 2.88 3.34 1i11A19 ASN 8 HB3 -0.03 -0.08 -0.38 -0.04 2.79 2.26 1i11A19 ASN 8 HD21 -0.11 0.17 0.13 -0.04 7.03 7.18 1i11A19 ASN 8 HD22 -0.06 0.06 0.08 -0.04 7.74 7.79 1i11A19 ALA 9 H -0.12 0.26 0.17 -0.55 8.40 8.17 1i11A19 ALA 9 HA 0.18 0.32 0.44 -0.75 4.34 4.52 1i11A19 ALA 9 HB3 0.43 -0.00 -0.04 -0.04 1.41 1.76 1i11A19 PHE 10 H -0.33 0.10 -0.35 -0.55 8.34 7.22 1i11A19 PHE 10 HA -1.98 0.14 0.45 -0.75 4.62 2.48 1i11A19 PHE 10 HB2 -2.37 0.08 0.04 -0.04 3.15 0.86 1i11A19 PHE 10 HB3 -0.70 -0.03 0.08 -0.04 3.06 2.37 1i11A19 PHE 10 HD2 -0.58 -0.00 -0.06 -0.04 7.28 6.59 1i11A19 PHE 10 HE2 0.23 0.13 -0.47 -0.04 7.38 7.22 1i11A19 PHE 10 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 1i11A19 MET 11 H -0.13 0.14 -0.09 -0.55 8.47 7.85 1i11A19 MET 11 HA -0.53 0.06 0.36 -0.75 4.52 3.66 1i11A19 MET 11 HB2 -0.08 -0.13 0.12 -0.04 2.15 2.02 1i11A19 MET 11 HB3 -0.11 0.07 0.10 -0.04 2.03 2.04 1i11A19 MET 11 HG2 -0.15 -0.04 0.02 -0.04 2.63 2.41 1i11A19 MET 11 HG3 0.11 -0.02 0.01 -0.04 2.56 2.62 1i11A19 MET 11 HE3 0.06 -0.02 0.01 -0.04 2.10 2.10 1i11A19 VAL 12 H -0.11 0.20 -0.93 -0.55 8.24 6.86 1i11A19 VAL 12 HA -0.02 0.10 0.57 -0.75 4.13 4.03 1i11A19 VAL 12 HB 0.10 -0.06 0.26 -0.04 2.12 2.37 1i11A19 VAL 12 HG13 0.20 -0.04 -0.14 -0.04 0.97 0.95 1i11A19 VAL 12 HG23 0.01 -0.10 -0.15 -0.04 0.95 0.67 1i11A19 TRP 13 H 0.19 0.77 0.13 -0.55 7.97 8.51 1i11A19 TRP 13 HA -0.02 0.08 0.65 -0.75 4.62 4.58 1i11A19 TRP 13 HB2 -0.80 -0.08 0.14 -0.04 3.23 2.45 1i11A19 TRP 13 HB3 0.06 0.29 0.31 -0.04 3.23 3.85 1i11A19 TRP 13 HD1 -1.22 -0.00 0.01 -0.04 7.22 5.97 1i11A19 TRP 13 HE1 -0.09 0.05 -0.07 -0.04 10.20 10.06 1i11A19 TRP 13 HE3 -0.35 0.18 0.16 -0.04 7.59 7.55 1i11A19 TRP 13 HZ2 0.13 0.10 -0.22 -0.04 7.44 7.41 1i11A19 TRP 13 HZ3 0.02 -0.07 -0.12 -0.04 7.13 6.92 1i11A19 TRP 13 HH2 0.32 0.06 0.06 -0.04 7.19 7.59 1i11A19 ALA 14 H 0.12 1.03 0.09 -0.55 8.40 9.09 1i11A19 ALA 14 HA -1.52 0.03 0.47 -0.75 4.34 2.57 1i11A19 ALA 14 HB3 -0.48 0.01 -0.00 -0.04 1.41 0.89 1i11A19 LYS 15 H -0.24 0.34 -0.55 -0.55 8.42 7.41 1i11A19 LYS 15 HA -0.19 0.03 0.43 -0.75 4.32 3.84 1i11A19 LYS 15 HB2 -0.11 -0.04 0.11 -0.04 1.87 1.79 1i11A19 LYS 15 HB3 -0.13 0.32 0.22 -0.04 1.79 2.15 1i11A19 LYS 15 HG2 -0.09 0.32 0.09 -0.04 1.46 1.74 1i11A19 LYS 15 HG3 -0.10 -0.04 -0.33 -0.04 1.46 0.96 1i11A19 LYS 15 HD2 -0.05 0.00 0.08 -0.04 1.69 1.68 1i11A19 LYS 15 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.62 1i11A19 LYS 15 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1i11A19 LYS 15 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.80 1i11A19 ASP 16 H -0.27 0.23 -0.52 -0.55 8.40 7.29 1i11A19 ASP 16 HA -0.14 0.17 0.75 -0.75 4.63 4.65 1i11A19 ASP 16 HB2 -0.10 0.09 0.10 -0.04 2.71 2.76 1i11A19 ASP 16 HB3 -0.15 0.04 -0.02 -0.04 2.70 2.52 1i11A19 GLU 17 H -0.61 0.36 -0.05 -0.55 8.60 7.76 1i11A19 GLU 17 HA -0.40 0.09 0.43 -0.75 4.29 3.66 1i11A19 GLU 17 HB2 -1.81 0.22 0.24 -0.04 2.09 0.70 1i11A19 GLU 17 HB3 -1.03 -0.03 -0.03 -0.04 1.99 0.87 1i11A19 GLU 17 HG2 -0.49 0.00 0.03 -0.04 2.34 1.84 1i11A19 GLU 17 HG3 -1.85 -0.00 -0.05 -0.04 2.34 0.40 1i11A19 ARG 18 H -0.38 0.82 -0.16 -0.55 8.46 8.19 1i11A19 ARG 18 HA -0.12 0.06 0.53 -0.75 4.34 4.05 1i11A19 ARG 18 HB2 -0.09 -0.07 0.05 -0.04 1.90 1.75 1i11A19 ARG 18 HB3 -0.18 0.01 0.08 -0.04 1.80 1.67 1i11A19 ARG 18 HG2 -0.17 -0.02 0.04 -0.04 1.67 1.47 1i11A19 ARG 18 HG3 -0.17 -0.05 0.05 -0.04 1.67 1.46 1i11A19 ARG 18 HD2 -0.09 -0.07 -0.14 -0.04 3.22 2.88 1i11A19 ARG 18 HD3 -0.10 -0.04 -0.03 -0.04 3.22 3.01 1i11A19 ARG 19 H -0.18 0.23 -0.49 -0.55 8.46 7.46 1i11A19 ARG 19 HA -0.09 0.03 0.43 -0.75 4.34 3.96 1i11A19 ARG 19 HB2 -0.12 0.14 0.30 -0.04 1.90 2.18 1i11A19 ARG 19 HB3 -0.09 -0.00 -0.00 -0.04 1.80 1.67 1i11A19 ARG 19 HG2 -0.08 -0.07 0.05 -0.04 1.67 1.53 1i11A19 ARG 19 HG3 -0.08 0.10 0.11 -0.04 1.67 1.75 1i11A19 ARG 19 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1i11A19 ARG 19 HD3 -0.06 0.00 0.01 -0.04 3.22 3.13 1i11A19 LYS 20 H -0.16 0.55 -0.38 -0.55 8.42 7.87 1i11A19 LYS 20 HA -0.09 0.03 0.43 -0.75 4.32 3.93 1i11A19 LYS 20 HB2 -0.13 0.15 0.13 -0.04 1.87 1.97 1i11A19 LYS 20 HB3 -0.15 0.02 0.09 -0.04 1.79 1.70 1i11A19 LYS 20 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.32 1i11A19 LYS 20 HG3 -0.08 -0.01 0.14 -0.04 1.46 1.47 1i11A19 LYS 20 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.61 1i11A19 LYS 20 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.57 1i11A19 LYS 20 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1i11A19 LYS 20 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1i11A19 ILE 21 H -0.11 0.14 -0.69 -0.55 8.25 7.04 1i11A19 ILE 21 HA -0.12 0.15 0.83 -0.75 4.18 4.28 1i11A19 ILE 21 HB -0.04 0.29 0.19 -0.04 1.89 2.29 1i11A19 ILE 21 HG12 0.21 -0.05 -0.04 -0.04 1.49 1.57 1i11A19 ILE 21 HG13 0.07 -0.01 0.04 -0.04 1.21 1.27 1i11A19 ILE 21 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.94 1i11A19 ILE 21 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1i11A19 LEU 22 H -0.05 1.07 0.17 -0.55 8.37 9.02 1i11A19 LEU 22 HA 0.05 0.19 0.15 -0.75 4.35 3.98 1i11A19 LEU 22 HB2 -0.04 0.13 0.13 -0.04 1.64 1.83 1i11A19 LEU 22 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 1i11A19 LEU 22 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 1i11A19 LEU 22 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1i11A19 LEU 22 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1i11A19 GLN 23 H -0.09 0.27 -0.80 -0.55 8.47 7.31 1i11A19 GLN 23 HA -0.06 0.02 0.36 -0.75 4.36 3.92 1i11A19 GLN 23 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.98 1i11A19 GLN 23 HB3 -0.08 0.12 0.07 -0.04 2.02 2.09 1i11A19 GLN 23 HG2 -0.13 -0.06 -0.44 -0.04 2.40 1.73 1i11A19 GLN 23 HG3 -0.15 0.01 -0.26 -0.04 2.39 1.95 1i11A19 GLN 23 HE21 -0.10 -0.03 -0.01 -0.04 6.97 6.79 1i11A19 GLN 23 HE22 -0.07 -0.09 0.03 -0.04 7.69 7.52 1i11A19 ALA 24 H -0.22 0.21 -0.43 -0.55 8.40 7.42 1i11A19 ALA 24 HA -0.32 0.05 0.60 -0.75 4.34 3.91 1i11A19 ALA 24 HB3 -0.65 -0.01 0.14 -0.04 1.41 0.84 1i11A19 PHE 25 H -0.14 0.34 -0.42 -0.55 8.34 7.57 1i11A19 PHE 25 HA -0.00 0.10 0.72 -0.75 4.62 4.69 1i11A19 PHE 25 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.09 1i11A19 PHE 25 HB3 0.01 -0.18 0.15 -0.04 3.06 3.00 1i11A19 PHE 25 HD2 0.00 -0.05 0.02 -0.04 7.28 7.22 1i11A19 PHE 25 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 1i11A19 PHE 25 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1i11A19 PRO 26 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1i11A19 PRO 26 HB2 0.01 -0.07 0.06 -0.04 2.28 2.25 1i11A19 PRO 26 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1i11A19 PRO 26 HG2 0.02 -0.07 -0.03 -0.04 2.03 1.91 1i11A19 PRO 26 HG3 -0.01 0.11 0.04 -0.04 2.03 2.12 1i11A19 PRO 26 HD2 0.07 0.03 -0.09 -0.04 3.68 3.65 1i11A19 PRO 26 HD3 -0.04 0.26 -0.59 -0.04 3.65 3.24 1i11A19 ASP 27 H 0.12 -0.03 -0.72 -0.55 8.40 7.21 1i11A19 ASP 27 HA 0.07 0.19 0.75 -0.75 4.63 4.89 1i11A19 ASP 27 HB2 0.08 0.01 0.00 -0.04 2.71 2.76 1i11A19 ASP 27 HB3 0.06 -0.02 -0.09 -0.04 2.70 2.62 1i11A19 MET 28 H 0.12 0.04 -0.18 -0.55 8.47 7.90 1i11A19 MET 28 HA 0.06 -0.03 0.46 -0.75 4.52 4.24 1i11A19 MET 28 HB2 0.07 -0.00 0.15 -0.04 2.15 2.32 1i11A19 MET 28 HB3 0.08 0.01 0.13 -0.04 2.03 2.21 1i11A19 MET 28 HG2 0.01 -0.08 -0.11 -0.04 2.63 2.41 1i11A19 MET 28 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.51 1i11A19 MET 28 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1i11A19 HIS 29 H 0.16 0.20 0.36 -0.55 8.41 8.58 1i11A19 HIS 29 HA 0.01 0.14 0.34 -0.75 4.63 4.36 1i11A19 HIS 29 HB2 0.01 0.16 0.23 -0.04 3.26 3.62 1i11A19 HIS 29 HB3 0.00 -0.16 0.06 -0.04 3.20 3.06 1i11A19 HIS 29 HD2 0.01 0.14 0.06 -0.04 6.97 7.13 1i11A19 HIS 29 HE1 -0.00 0.04 0.03 -0.04 7.75 7.77 1i11A19 ASN 30 H -0.43 0.27 0.20 -0.55 8.53 8.01 1i11A19 ASN 30 HA -0.06 0.05 0.40 -0.75 4.76 4.40 1i11A19 ASN 30 HB2 -0.24 0.03 0.17 -0.04 2.88 2.80 1i11A19 ASN 30 HB3 -0.09 0.04 -0.04 -0.04 2.79 2.65 1i11A19 ASN 30 HD21 -0.07 0.01 -0.00 -0.04 7.03 6.92 1i11A19 ASN 30 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.65 1i11A19 SER 31 H 0.03 0.05 -0.52 -0.55 8.46 7.47 1i11A19 SER 31 HA 0.07 0.07 0.32 -0.75 4.49 4.19 1i11A19 SER 31 HB2 0.11 0.05 0.06 -0.04 3.95 4.12 1i11A19 SER 31 HB3 0.30 0.01 0.06 -0.04 3.93 4.26 1i11A19 ASN 32 H 0.07 0.85 -0.56 -0.55 8.53 8.34 1i11A19 ASN 32 HA 0.04 0.18 0.91 -0.75 4.76 5.14 1i11A19 ASN 32 HB2 0.07 0.00 0.03 -0.04 2.88 2.94 1i11A19 ASN 32 HB3 0.03 -0.01 -0.10 -0.04 2.79 2.67 1i11A19 ASN 32 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1i11A19 ASN 32 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1i11A19 ILE 33 H 0.03 0.54 0.04 -0.55 8.25 8.31 1i11A19 ILE 33 HA 0.04 0.03 0.32 -0.75 4.18 3.82 1i11A19 ILE 33 HB -0.01 0.00 0.09 -0.04 1.89 1.93 1i11A19 ILE 33 HG12 0.03 0.03 -0.16 -0.04 1.49 1.35 1i11A19 ILE 33 HG13 0.01 0.08 -0.05 -0.04 1.21 1.20 1i11A19 ILE 33 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1i11A19 ILE 33 HD13 0.09 -0.00 -0.01 -0.04 0.88 0.91 1i11A19 SER 34 H 0.04 0.31 -0.82 -0.55 8.46 7.44 1i11A19 SER 34 HA 0.07 -0.01 0.34 -0.75 4.49 4.14 1i11A19 SER 34 HB2 0.05 0.12 -0.06 -0.04 3.95 4.02 1i11A19 SER 34 HB3 0.08 -0.00 -0.09 -0.04 3.93 3.87 1i11A19 LYS 35 H 0.07 0.51 -0.13 -0.55 8.42 8.31 1i11A19 LYS 35 HA 0.10 0.04 0.43 -0.75 4.32 4.15 1i11A19 LYS 35 HB2 0.05 -0.00 0.03 -0.04 1.87 1.91 1i11A19 LYS 35 HB3 0.05 0.01 0.09 -0.04 1.79 1.89 1i11A19 LYS 35 HG2 0.05 0.08 0.08 -0.04 1.46 1.63 1i11A19 LYS 35 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.25 1i11A19 LYS 35 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 1i11A19 LYS 35 HD3 0.04 0.02 0.20 -0.04 1.68 1.89 1i11A19 LYS 35 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1i11A19 LYS 35 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1i11A19 ILE 36 H 0.09 0.24 -0.48 -0.55 8.25 7.54 1i11A19 ILE 36 HA 0.11 0.08 0.35 -0.75 4.18 3.96 1i11A19 ILE 36 HB 0.07 0.09 0.25 -0.04 1.89 2.26 1i11A19 ILE 36 HG12 0.02 0.01 -0.05 -0.04 1.49 1.44 1i11A19 ILE 36 HG13 0.03 0.02 -0.04 -0.04 1.21 1.18 1i11A19 ILE 36 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1i11A19 ILE 36 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 1i11A19 LEU 37 H 0.16 0.82 -0.02 -0.55 8.37 8.78 1i11A19 LEU 37 HA 0.38 0.05 0.39 -0.75 4.35 4.42 1i11A19 LEU 37 HB2 0.23 0.14 0.21 -0.04 1.64 2.18 1i11A19 LEU 37 HB3 0.12 -0.08 -0.03 -0.04 1.64 1.61 1i11A19 LEU 37 HG -0.02 0.14 0.02 -0.04 1.64 1.74 1i11A19 LEU 37 HD13 -0.22 0.04 -0.11 -0.04 0.93 0.61 1i11A19 LEU 37 HD23 -0.41 0.04 -0.00 -0.04 0.89 0.48 1i11A19 GLY 38 H 0.49 0.63 -0.01 -0.55 8.43 9.00 1i11A19 GLY 38 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 1i11A19 GLY 38 HA3 0.13 0.11 0.32 -0.51 4.01 4.05 1i11A19 SER 39 H 0.29 0.13 -1.29 -0.55 8.46 7.04 1i11A19 SER 39 HA 0.11 0.08 0.78 -0.75 4.49 4.72 1i11A19 SER 39 HB2 0.09 -0.10 0.08 -0.04 3.95 3.98 1i11A19 SER 39 HB3 0.10 0.04 0.06 -0.04 3.93 4.10 1i11A19 ARG 40 H 0.44 0.28 -0.10 -0.55 8.46 8.53 1i11A19 ARG 40 HA 0.25 0.12 0.63 -0.75 4.34 4.59 1i11A19 ARG 40 HB2 0.69 -0.00 0.34 -0.04 1.90 2.88 1i11A19 ARG 40 HB3 0.84 -0.09 -0.02 -0.04 1.80 2.49 1i11A19 ARG 40 HG2 0.23 0.01 -0.05 -0.04 1.67 1.81 1i11A19 ARG 40 HG3 0.22 -0.06 -0.16 -0.04 1.67 1.63 1i11A19 ARG 40 HD2 0.18 -0.05 -0.07 -0.04 3.22 3.25 1i11A19 ARG 40 HD3 0.27 -0.00 -0.02 -0.04 3.22 3.43 1i11A19 TRP 41 H 0.62 0.85 0.10 -0.55 7.97 8.99 1i11A19 TRP 41 HA -0.81 0.01 0.35 -0.75 4.62 3.42 1i11A19 TRP 41 HB2 0.30 0.02 0.02 -0.04 3.23 3.53 1i11A19 TRP 41 HB3 -0.20 0.05 0.08 -0.04 3.23 3.12 1i11A19 TRP 41 HD1 -0.28 0.08 -0.16 -0.04 7.22 6.82 1i11A19 TRP 41 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.04 1i11A19 TRP 41 HE3 -3.26 0.05 -0.06 -0.04 7.59 4.29 1i11A19 TRP 41 HZ2 0.20 0.02 -0.10 -0.04 7.44 7.52 1i11A19 TRP 41 HZ3 -1.30 0.02 -0.05 -0.04 7.13 5.77 1i11A19 TRP 41 HH2 0.16 -0.01 -0.21 -0.04 7.19 7.08 1i11A19 LYS 42 H 0.16 0.33 -0.26 -0.55 8.42 8.10 1i11A19 LYS 42 HA -0.11 -0.01 0.34 -0.75 4.32 3.79 1i11A19 LYS 42 HB2 0.04 0.09 0.04 -0.04 1.87 2.00 1i11A19 LYS 42 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1i11A19 LYS 42 HG2 0.04 -0.09 0.04 -0.04 1.46 1.42 1i11A19 LYS 42 HG3 0.06 0.26 0.18 -0.04 1.46 1.91 1i11A19 LYS 42 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 1i11A19 LYS 42 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 1i11A19 LYS 42 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.88 1i11A19 LYS 42 HE3 -0.02 0.10 0.04 -0.04 2.99 3.07 1i11A19 ALA 43 H 0.02 -0.03 -1.26 -0.55 8.40 6.58 1i11A19 ALA 43 HA -0.03 0.06 0.59 -0.75 4.34 4.21 1i11A19 ALA 43 HB3 0.06 -0.05 0.18 -0.04 1.41 1.57 1i11A19 MET 44 H -0.27 0.43 -0.58 -0.55 8.47 7.50 1i11A19 MET 44 HA -0.13 0.10 0.61 -0.75 4.52 4.34 1i11A19 MET 44 HB2 -0.46 -0.17 0.11 -0.04 2.15 1.59 1i11A19 MET 44 HB3 -0.55 0.10 0.12 -0.04 2.03 1.65 1i11A19 MET 44 HG2 -1.71 -0.07 0.05 -0.04 2.63 0.86 1i11A19 MET 44 HG3 -0.71 0.01 -0.31 -0.04 2.56 1.50 1i11A19 MET 44 HE3 -1.26 0.01 -0.13 -0.04 2.10 0.68 1i11A19 THR 45 H -0.30 0.13 0.02 -0.55 8.28 7.58 1i11A19 THR 45 HA -0.17 0.30 0.99 -0.75 4.39 4.76 1i11A19 THR 45 HB -0.11 -0.12 0.12 -0.04 4.32 4.17 1i11A19 THR 45 HG23 -0.07 0.07 -0.10 -0.04 1.22 1.08 1i11A19 ASN 46 H -0.24 0.37 -0.02 -0.55 8.53 8.09 1i11A19 ASN 46 HA -0.34 0.04 0.28 -0.75 4.76 3.99 1i11A19 ASN 46 HB2 -0.16 0.09 0.11 -0.04 2.88 2.88 1i11A19 ASN 46 HB3 -0.12 0.00 0.00 -0.04 2.79 2.63 1i11A19 ASN 46 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.93 1i11A19 ASN 46 HD22 -0.08 0.01 -0.15 -0.04 7.74 7.48 1i11A19 LEU 47 H -0.14 0.01 -0.76 -0.55 8.37 6.92 1i11A19 LEU 47 HA -0.13 0.10 0.50 -0.75 4.35 4.06 1i11A19 LEU 47 HB2 -0.09 -0.02 0.04 -0.04 1.64 1.53 1i11A19 LEU 47 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.50 1i11A19 LEU 47 HG -0.08 -0.00 0.13 -0.04 1.64 1.65 1i11A19 LEU 47 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.83 1i11A19 LEU 47 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1i11A19 GLU 48 H -0.16 1.26 0.09 -0.55 8.60 9.25 1i11A19 GLU 48 HA -0.07 0.10 0.61 -0.75 4.29 4.17 1i11A19 GLU 48 HB2 -0.10 0.05 0.23 -0.04 2.09 2.23 1i11A19 GLU 48 HB3 0.05 -0.05 0.16 -0.04 1.99 2.11 1i11A19 GLU 48 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1i11A19 GLU 48 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1i11A19 LYS 49 H -0.20 0.35 -0.75 -0.55 8.42 7.27 1i11A19 LYS 49 HA 0.25 0.03 0.49 -0.75 4.32 4.33 1i11A19 LYS 49 HB2 -0.43 0.30 0.08 -0.04 1.87 1.78 1i11A19 LYS 49 HB3 -0.81 -0.09 0.13 -0.04 1.79 0.98 1i11A19 LYS 49 HG2 0.66 -0.10 -0.05 -0.04 1.46 1.92 1i11A19 LYS 49 HG3 -0.22 -0.01 -0.15 -0.04 1.46 1.05 1i11A19 LYS 49 HD2 -0.72 -0.03 -0.10 -0.04 1.69 0.80 1i11A19 LYS 49 HD3 -0.35 0.12 0.04 -0.04 1.68 1.44 1i11A19 LYS 49 HE2 0.31 -0.10 0.01 -0.04 2.99 3.17 1i11A19 LYS 49 HE3 0.10 -0.03 0.01 -0.04 2.99 3.03 1i11A19 GLN 50 H -0.17 0.19 -0.80 -0.55 8.47 7.14 1i11A19 GLN 50 HA -0.10 0.07 0.42 -0.75 4.36 3.99 1i11A19 GLN 50 HB2 -0.11 0.01 0.01 -0.04 2.15 2.03 1i11A19 GLN 50 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.98 1i11A19 GLN 50 HG2 -0.11 0.11 0.08 -0.04 2.40 2.44 1i11A19 GLN 50 HG3 -0.12 -0.01 0.07 -0.04 2.39 2.29 1i11A19 GLN 50 HE21 -0.06 0.11 0.06 -0.04 6.97 7.04 1i11A19 GLN 50 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.60 1i11A19 PRO 51 HA -0.07 0.14 0.53 -0.51 4.44 4.53 1i11A19 PRO 51 HB2 -0.23 0.05 -0.02 -0.04 2.28 2.04 1i11A19 PRO 51 HB3 -0.14 0.08 0.09 -0.04 2.02 2.00 1i11A19 PRO 51 HG2 -1.34 0.03 0.13 -0.04 2.03 0.80 1i11A19 PRO 51 HG3 -0.30 0.10 0.10 -0.04 2.03 1.88 1i11A19 PRO 51 HD2 -0.52 0.19 0.00 -0.04 3.68 3.31 1i11A19 PRO 51 HD3 -0.23 0.13 0.14 -0.04 3.65 3.65 1i11A19 TYR 52 H -0.95 0.26 -0.04 -0.55 8.29 7.01 1i11A19 TYR 52 HA 0.22 0.09 0.38 -0.75 4.56 4.50 1i11A19 TYR 52 HB2 0.55 -0.04 -0.01 -0.04 3.06 3.52 1i11A19 TYR 52 HB3 0.43 0.05 0.14 -0.04 2.98 3.55 1i11A19 TYR 52 HD2 0.32 -0.01 -0.00 -0.04 7.15 7.41 1i11A19 TYR 52 HE2 0.12 0.06 -0.04 -0.04 6.85 6.95 1i11A19 TYR 53 H 0.28 0.13 -1.04 -0.55 8.29 7.11 1i11A19 TYR 53 HA 0.16 -0.00 0.65 -0.75 4.56 4.61 1i11A19 TYR 53 HB2 0.07 0.39 0.17 -0.04 3.06 3.65 1i11A19 TYR 53 HB3 0.07 -0.03 -0.01 -0.04 2.98 2.97 1i11A19 TYR 53 HD2 0.20 -0.07 -0.10 -0.04 7.15 7.14 1i11A19 TYR 53 HE2 0.28 -0.04 -0.00 -0.04 6.85 7.05 1i11A19 GLU 54 H 0.16 0.33 -0.03 -0.55 8.60 8.51 1i11A19 GLU 54 HA 0.08 0.06 0.50 -0.75 4.29 4.17 1i11A19 GLU 54 HB2 0.06 0.10 0.24 -0.04 2.09 2.45 1i11A19 GLU 54 HB3 0.05 0.00 -0.01 -0.04 1.99 1.99 1i11A19 GLU 54 HG2 0.08 -0.03 0.05 -0.04 2.34 2.41 1i11A19 GLU 54 HG3 0.05 0.06 0.09 -0.04 2.34 2.49 1i11A19 GLU 55 H 0.11 0.42 -0.11 -0.55 8.60 8.47 1i11A19 GLU 55 HA 0.06 0.06 0.32 -0.75 4.29 3.97 1i11A19 GLU 55 HB2 0.13 0.06 0.05 -0.04 2.09 2.29 1i11A19 GLU 55 HB3 0.09 0.01 -0.05 -0.04 1.99 2.00 1i11A19 GLU 55 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1i11A19 GLU 55 HG3 0.08 0.02 0.00 -0.04 2.34 2.40 1i11A19 GLN 56 H 0.07 0.20 -1.10 -0.55 8.47 7.10 1i11A19 GLN 56 HA 0.02 0.09 0.51 -0.75 4.36 4.23 1i11A19 GLN 56 HB2 -0.03 -0.13 -0.08 -0.04 2.15 1.86 1i11A19 GLN 56 HB3 0.01 0.18 0.05 -0.04 2.02 2.22 1i11A19 GLN 56 HG2 -0.07 0.33 0.23 -0.04 2.40 2.84 1i11A19 GLN 56 HG3 -0.04 0.01 -0.31 -0.04 2.39 2.01 1i11A19 GLN 56 HE21 -0.60 0.12 0.16 -0.04 6.97 6.60 1i11A19 GLN 56 HE22 -0.62 -0.04 0.09 -0.04 7.69 7.08 1i11A19 ALA 57 H 0.01 0.41 0.09 -0.55 8.40 8.37 1i11A19 ALA 57 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1i11A19 ALA 57 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1i11A19 ARG 58 H 0.03 0.29 -0.84 -0.55 8.46 7.39 1i11A19 ARG 58 HA 0.03 0.04 0.46 -0.75 4.34 4.11 1i11A19 ARG 58 HB2 0.03 0.16 0.05 -0.04 1.90 2.10 1i11A19 ARG 58 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 1i11A19 ARG 58 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.57 1i11A19 ARG 58 HG3 0.03 0.10 -0.09 -0.04 1.67 1.68 1i11A19 ARG 58 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1i11A19 ARG 58 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1i11A19 LEU 59 H 0.03 0.38 -0.10 -0.55 8.37 8.12 1i11A19 LEU 59 HA 0.03 0.02 0.36 -0.75 4.35 4.01 1i11A19 LEU 59 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 1i11A19 LEU 59 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1i11A19 LEU 59 HG 0.02 0.16 0.45 -0.04 1.64 2.22 1i11A19 LEU 59 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.81 1i11A19 LEU 59 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1i11A19 SER 60 H 0.04 0.36 -0.52 -0.55 8.46 7.79 1i11A19 SER 60 HA 0.14 0.06 0.52 -0.75 4.49 4.45 1i11A19 SER 60 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 1i11A19 SER 60 HB3 0.03 0.13 0.11 -0.04 3.93 4.16 1i11A19 LYS 61 H 0.04 0.47 -0.08 -0.55 8.42 8.30 1i11A19 LYS 61 HA 0.02 0.01 0.41 -0.75 4.32 4.00 1i11A19 LYS 61 HB2 0.02 0.07 0.19 -0.04 1.87 2.11 1i11A19 LYS 61 HB3 0.02 0.07 0.16 -0.04 1.79 2.00 1i11A19 LYS 61 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1i11A19 LYS 61 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1i11A19 LYS 61 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1i11A19 LYS 61 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1i11A19 LYS 61 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1i11A19 LYS 61 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1i11A19 GLN 62 H 0.05 0.65 -0.17 -0.55 8.47 8.45 1i11A19 GLN 62 HA 0.04 0.04 0.39 -0.75 4.36 4.08 1i11A19 GLN 62 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 1i11A19 GLN 62 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 1i11A19 GLN 62 HG2 0.05 0.00 0.15 -0.04 2.40 2.56 1i11A19 GLN 62 HG3 0.06 0.07 -0.28 -0.04 2.39 2.19 1i11A19 GLN 62 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1i11A19 GLN 62 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 1i11A19 HIS 63 H 0.15 0.17 -0.76 -0.55 8.41 7.43 1i11A19 HIS 63 HA 0.09 0.06 0.51 -0.75 4.63 4.53 1i11A19 HIS 63 HB2 0.05 0.17 0.18 -0.04 3.26 3.62 1i11A19 HIS 63 HB3 0.08 -0.00 0.30 -0.04 3.20 3.53 1i11A19 HIS 63 HD2 0.06 -0.05 -0.18 -0.04 6.97 6.75 1i11A19 HIS 63 HE1 -0.22 -0.01 -0.02 -0.04 7.75 7.46 1i11A19 LEU 64 H 0.04 0.43 0.13 -0.55 8.37 8.42 1i11A19 LEU 64 HA -0.61 0.01 0.28 -0.75 4.35 3.28 1i11A19 LEU 64 HB2 -0.09 0.09 0.12 -0.04 1.64 1.73 1i11A19 LEU 64 HB3 -0.19 -0.00 -0.05 -0.04 1.64 1.36 1i11A19 LEU 64 HG -0.17 -0.02 0.06 -0.04 1.64 1.45 1i11A19 LEU 64 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 1i11A19 LEU 64 HD23 -0.55 -0.00 0.01 -0.04 0.89 0.31 1i11A19 GLU 65 H 0.00 0.23 -0.97 -0.55 8.60 7.32 1i11A19 GLU 65 HA -0.06 -0.03 0.40 -0.75 4.29 3.85 1i11A19 GLU 65 HB2 0.02 0.11 0.07 -0.04 2.09 2.26 1i11A19 GLU 65 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1i11A19 GLU 65 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.20 1i11A19 GLU 65 HG3 -0.01 0.24 0.05 -0.04 2.34 2.58 1i11A19 LYS 66 H 0.09 0.87 -0.31 -0.55 8.42 8.51 1i11A19 LYS 66 HA 0.04 0.06 0.72 -0.75 4.32 4.39 1i11A19 LYS 66 HB2 0.12 -0.10 0.08 -0.04 1.87 1.93 1i11A19 LYS 66 HB3 0.16 0.13 0.19 -0.04 1.79 2.22 1i11A19 LYS 66 HG2 0.57 0.28 0.17 -0.04 1.46 2.44 1i11A19 LYS 66 HG3 0.40 -0.01 -0.18 -0.04 1.46 1.63 1i11A19 LYS 66 HD2 0.17 -0.04 0.02 -0.04 1.69 1.79 1i11A19 LYS 66 HD3 0.41 -0.02 0.06 -0.04 1.68 2.09 1i11A19 LYS 66 HE2 0.15 -0.04 -0.00 -0.04 2.99 3.05 1i11A19 LYS 66 HE3 0.37 0.01 -0.01 -0.04 2.99 3.31 1i11A19 TYR 67 H 0.21 0.19 -0.06 -0.55 8.29 8.08 1i11A19 TYR 67 HA -0.22 0.17 0.75 -0.75 4.56 4.51 1i11A19 TYR 67 HB2 -0.16 -0.05 0.12 -0.04 3.06 2.93 1i11A19 TYR 67 HB3 0.04 -0.02 -0.03 -0.04 2.98 2.93 1i11A19 TYR 67 HD2 0.23 -0.01 0.06 -0.04 7.15 7.38 1i11A19 TYR 67 HE2 -0.51 -0.12 -0.09 -0.04 6.85 6.08 1i11A19 PRO 68 HA -0.33 0.04 0.52 -0.51 4.44 4.16 1i11A19 PRO 68 HB2 -0.10 -0.06 -0.02 -0.04 2.28 2.06 1i11A19 PRO 68 HB3 -0.18 0.09 0.07 -0.04 2.02 1.96 1i11A19 PRO 68 HG2 -0.08 -0.12 0.03 -0.04 2.03 1.82 1i11A19 PRO 68 HG3 -0.09 0.05 0.05 -0.04 2.03 2.00 1i11A19 PRO 68 HD2 -0.09 0.30 -0.69 -0.04 3.68 3.16 1i11A19 PRO 68 HD3 -0.12 -0.02 -1.01 -0.04 3.65 2.46 1i11A19 ASP 69 H -0.07 0.24 -0.10 -0.55 8.40 7.92 1i11A19 ASP 69 HA -0.00 0.14 0.60 -0.75 4.63 4.62 1i11A19 ASP 69 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1i11A19 ASP 69 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1i11A19 TYR 70 H 0.12 0.47 -0.56 -0.55 8.29 7.78 1i11A19 TYR 70 HA 0.02 0.09 0.12 -0.75 4.56 4.03 1i11A19 TYR 70 HB2 0.05 0.15 0.01 -0.04 3.06 3.24 1i11A19 TYR 70 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1i11A19 TYR 70 HD2 0.12 0.07 0.04 -0.04 7.15 7.34 1i11A19 TYR 70 HE2 -0.34 -0.02 0.02 -0.04 6.85 6.46