============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 40 1.000 -2.709 9.938 -4.667 -99.200 -91.000 TRP 47 1.040 -19.970 19.460 -6.012 -99.200 -91.000 TRP6 47 1.020 -20.217 21.189 -7.655 -99.200 -91.000 TYR 63 0.840 -25.336 17.269 -12.298 -99.200 -91.000 PHE 65 1.000 -20.600 12.711 -12.888 -99.200 -91.000 TYR 67 0.840 -9.700 11.950 -14.766 -99.200 -91.000 TYR 85 0.840 -22.763 25.718 -7.742 -99.200 -91.000 HIS 101 0.900 -22.057 33.426 -4.951 -99.200 -91.000 PHE 105 1.000 -24.286 38.161 -16.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ie5A15 GLY 1 HA2 0.01 -0.08 0.18 -0.51 4.01 3.62 1ie5A15 GLY 1 HA3 0.02 0.01 0.11 -0.51 4.01 3.64 1ie5A15 LYS 2 H 0.02 0.12 0.05 -0.55 8.42 8.06 1ie5A15 LYS 2 HA 0.01 0.07 0.74 -0.75 4.32 4.38 1ie5A15 LYS 2 HB2 0.01 -0.16 -0.15 -0.04 1.87 1.52 1ie5A15 LYS 2 HB3 0.01 0.03 -0.17 -0.04 1.79 1.62 1ie5A15 LYS 2 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1ie5A15 LYS 2 HG3 0.01 0.01 -0.50 -0.04 1.46 0.94 1ie5A15 LYS 2 HD2 0.01 -0.10 -0.25 -0.04 1.69 1.31 1ie5A15 LYS 2 HD3 0.01 -0.00 -0.12 -0.04 1.68 1.53 1ie5A15 LYS 2 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 1ie5A15 LYS 2 HE3 0.01 0.19 -0.08 -0.04 2.99 3.07 1ie5A15 ASP 3 H 0.01 0.55 0.29 -0.55 8.40 8.70 1ie5A15 ASP 3 HA 0.04 0.18 0.51 -0.75 4.63 4.60 1ie5A15 ASP 3 HB2 -0.01 0.12 0.01 -0.04 2.71 2.78 1ie5A15 ASP 3 HB3 -0.02 -0.10 0.16 -0.04 2.70 2.70 1ie5A15 ILE 4 H 0.00 -0.11 0.10 -0.55 8.25 7.69 1ie5A15 ILE 4 HA 0.01 0.19 0.53 -0.75 4.18 4.15 1ie5A15 ILE 4 HB -0.01 -0.11 0.06 -0.04 1.89 1.79 1ie5A15 ILE 4 HG12 -0.00 0.02 -0.38 -0.04 1.49 1.09 1ie5A15 ILE 4 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.10 1ie5A15 ILE 4 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 1ie5A15 ILE 4 HD13 0.02 0.02 0.11 -0.04 0.88 0.99 1ie5A15 GLN 5 H -0.00 0.08 0.17 -0.55 8.47 8.17 1ie5A15 GLN 5 HA 0.00 0.15 0.47 -0.75 4.36 4.22 1ie5A15 GLN 5 HB2 -0.00 0.06 -0.26 -0.04 2.15 1.90 1ie5A15 GLN 5 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1ie5A15 GLN 5 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1ie5A15 GLN 5 HG3 -0.00 -0.01 0.15 -0.04 2.39 2.48 1ie5A15 GLN 5 HE21 0.00 -0.02 0.02 -0.04 6.97 6.92 1ie5A15 GLN 5 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1ie5A15 VAL 6 H -0.00 0.03 0.20 -0.55 8.24 7.91 1ie5A15 VAL 6 HA -0.00 0.18 0.65 -0.75 4.13 4.20 1ie5A15 VAL 6 HB -0.02 -0.06 -0.03 -0.04 2.12 1.97 1ie5A15 VAL 6 HG13 -0.01 0.05 -0.03 -0.04 0.97 0.93 1ie5A15 VAL 6 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 1ie5A15 ILE 7 H -0.00 0.20 0.10 -0.55 8.25 8.01 1ie5A15 ILE 7 HA 0.00 0.12 0.73 -0.75 4.18 4.28 1ie5A15 ILE 7 HB 0.00 -0.01 0.24 -0.04 1.89 2.08 1ie5A15 ILE 7 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 1ie5A15 ILE 7 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 1ie5A15 ILE 7 HG23 0.01 0.08 0.02 -0.04 0.93 1.00 1ie5A15 ILE 7 HD13 0.01 0.01 -0.23 -0.04 0.88 0.63 1ie5A15 VAL 8 H 0.00 0.17 0.11 -0.55 8.24 7.98 1ie5A15 VAL 8 HA -0.01 0.19 0.62 -0.75 4.13 4.18 1ie5A15 VAL 8 HB -0.05 -0.05 0.09 -0.04 2.12 2.07 1ie5A15 VAL 8 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 1ie5A15 VAL 8 HG23 -0.03 0.00 -0.32 -0.04 0.95 0.56 1ie5A15 ASN 9 H 0.02 0.14 -0.02 -0.55 8.53 8.12 1ie5A15 ASN 9 HA 0.07 0.21 0.68 -0.75 4.76 4.97 1ie5A15 ASN 9 HB2 0.04 -0.00 0.01 -0.04 2.88 2.89 1ie5A15 ASN 9 HB3 0.03 0.08 -0.07 -0.04 2.79 2.79 1ie5A15 ASN 9 HD21 0.02 0.45 0.16 -0.04 7.03 7.62 1ie5A15 ASN 9 HD22 0.01 -0.07 0.04 -0.04 7.74 7.68 1ie5A15 VAL 10 H 0.12 0.72 0.29 -0.55 8.24 8.82 1ie5A15 VAL 10 HA 0.07 0.18 0.81 -0.75 4.13 4.43 1ie5A15 VAL 10 HB 0.34 -0.17 0.15 -0.04 2.12 2.41 1ie5A15 VAL 10 HG13 0.16 0.04 -0.10 -0.04 0.97 1.02 1ie5A15 VAL 10 HG23 0.11 0.04 -0.22 -0.04 0.95 0.83 1ie5A15 PRO 11 HA 0.02 -0.08 0.29 -0.51 4.44 4.15 1ie5A15 PRO 11 HB2 0.01 0.08 -0.12 -0.04 2.28 2.21 1ie5A15 PRO 11 HB3 0.01 -0.07 -0.06 -0.04 2.02 1.86 1ie5A15 PRO 11 HG2 0.02 0.03 0.00 -0.04 2.03 2.04 1ie5A15 PRO 11 HG3 0.02 0.14 -0.17 -0.04 2.03 1.98 1ie5A15 PRO 11 HD2 0.04 0.08 0.14 -0.04 3.68 3.90 1ie5A15 PRO 11 HD3 0.03 0.23 0.06 -0.04 3.65 3.93 1ie5A15 PRO 12 HA -0.04 0.25 0.44 -0.51 4.44 4.58 1ie5A15 PRO 12 HB2 -0.02 -0.04 -0.20 -0.04 2.28 1.98 1ie5A15 PRO 12 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.84 1ie5A15 PRO 12 HG2 -0.01 0.09 -0.23 -0.04 2.03 1.84 1ie5A15 PRO 12 HG3 -0.02 0.05 -0.27 -0.04 2.03 1.75 1ie5A15 PRO 12 HD2 -0.00 0.08 -0.25 -0.04 3.68 3.47 1ie5A15 PRO 12 HD3 0.00 -0.01 -0.05 -0.04 3.65 3.56 1ie5A15 SER 13 H -0.04 0.58 0.21 -0.55 8.46 8.67 1ie5A15 SER 13 HA -0.02 0.18 0.69 -0.75 4.49 4.59 1ie5A15 SER 13 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1ie5A15 SER 13 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1ie5A15 VAL 14 H -0.04 0.09 -0.24 -0.55 8.24 7.49 1ie5A15 VAL 14 HA -0.07 0.19 0.34 -0.75 4.13 3.84 1ie5A15 VAL 14 HB -0.07 -0.07 -0.11 -0.04 2.12 1.84 1ie5A15 VAL 14 HG13 -0.06 -0.02 -0.40 -0.04 0.97 0.44 1ie5A15 VAL 14 HG23 -0.14 0.01 -0.44 -0.04 0.95 0.34 1ie5A15 ARG 15 H -0.09 0.25 -0.05 -0.55 8.46 8.02 1ie5A15 ARG 15 HA -0.07 0.15 0.53 -0.75 4.34 4.20 1ie5A15 ARG 15 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.82 1ie5A15 ARG 15 HB3 -0.05 -0.00 0.07 -0.04 1.80 1.77 1ie5A15 ARG 15 HG2 -0.04 0.01 0.02 -0.04 1.67 1.63 1ie5A15 ARG 15 HG3 -0.04 0.11 -0.50 -0.04 1.67 1.21 1ie5A15 ARG 15 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.10 1ie5A15 ARG 15 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1ie5A15 ALA 16 H -0.07 0.24 0.14 -0.55 8.40 8.17 1ie5A15 ALA 16 HA -0.16 0.07 0.97 -0.75 4.34 4.47 1ie5A15 ALA 16 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.40 1ie5A15 ARG 17 H -0.13 0.48 0.27 -0.55 8.46 8.53 1ie5A15 ARG 17 HA -0.05 0.09 0.38 -0.75 4.34 4.00 1ie5A15 ARG 17 HB2 -0.09 -0.11 -0.08 -0.04 1.90 1.58 1ie5A15 ARG 17 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.69 1ie5A15 ARG 17 HG2 -0.03 0.03 -0.01 -0.04 1.67 1.62 1ie5A15 ARG 17 HG3 -0.04 0.02 0.00 -0.04 1.67 1.61 1ie5A15 ARG 17 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1ie5A15 ARG 17 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.10 1ie5A15 GLN 18 H -0.06 0.15 -0.02 -0.55 8.47 8.00 1ie5A15 GLN 18 HA -0.01 0.17 0.64 -0.75 4.36 4.41 1ie5A15 GLN 18 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1ie5A15 GLN 18 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 1ie5A15 GLN 18 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1ie5A15 GLN 18 HG3 -0.01 0.15 -0.11 -0.04 2.39 2.38 1ie5A15 GLN 18 HE21 -0.01 0.09 -0.12 -0.04 6.97 6.89 1ie5A15 GLN 18 HE22 -0.02 -0.08 -0.13 -0.04 7.69 7.42 1ie5A15 SER 19 H 0.01 0.08 0.11 -0.55 8.46 8.11 1ie5A15 SER 19 HA 0.00 0.27 0.97 -0.75 4.49 4.97 1ie5A15 SER 19 HB2 -0.00 0.04 0.08 -0.04 3.95 4.02 1ie5A15 SER 19 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 1ie5A15 THR 20 H 0.02 0.13 0.18 -0.55 8.28 8.06 1ie5A15 THR 20 HA 0.11 0.17 0.85 -0.75 4.39 4.76 1ie5A15 THR 20 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 1ie5A15 THR 20 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 1ie5A15 MET 21 H 0.12 0.74 0.35 -0.55 8.47 9.12 1ie5A15 MET 21 HA 0.06 0.10 0.77 -0.75 4.52 4.70 1ie5A15 MET 21 HB2 0.11 0.07 0.22 -0.04 2.15 2.50 1ie5A15 MET 21 HB3 0.06 0.06 0.10 -0.04 2.03 2.20 1ie5A15 MET 21 HG2 0.06 -0.09 -0.05 -0.04 2.63 2.52 1ie5A15 MET 21 HG3 0.07 0.00 0.03 -0.04 2.56 2.62 1ie5A15 MET 21 HE3 0.03 0.04 0.11 -0.04 2.10 2.24 1ie5A15 ASN 22 H 0.03 0.24 0.26 -0.55 8.53 8.53 1ie5A15 ASN 22 HA -0.05 0.30 0.85 -0.75 4.76 5.10 1ie5A15 ASN 22 HB2 0.11 -0.01 0.02 -0.04 2.88 2.96 1ie5A15 ASN 22 HB3 0.14 -0.03 -0.01 -0.04 2.79 2.85 1ie5A15 ASN 22 HD21 0.09 -0.01 -0.11 -0.04 7.03 6.97 1ie5A15 ASN 22 HD22 0.10 0.02 -0.15 -0.04 7.74 7.67 1ie5A15 ALA 23 H -0.58 0.29 0.24 -0.55 8.40 7.81 1ie5A15 ALA 23 HA -0.16 0.09 0.60 -0.75 4.34 4.11 1ie5A15 ALA 23 HB3 -0.11 0.03 -0.16 -0.04 1.41 1.13 1ie5A15 THR 24 H -0.10 0.19 0.09 -0.55 8.28 7.92 1ie5A15 THR 24 HA -0.08 0.23 0.87 -0.75 4.39 4.66 1ie5A15 THR 24 HB 0.05 -0.00 0.14 -0.04 4.32 4.47 1ie5A15 THR 24 HG23 0.15 0.02 -0.06 -0.04 1.22 1.28 1ie5A15 ALA 25 H -0.03 0.67 0.29 -0.55 8.40 8.79 1ie5A15 ALA 25 HA -0.02 0.10 0.23 -0.75 4.34 3.90 1ie5A15 ALA 25 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.27 1ie5A15 ASN 26 H 0.00 0.60 0.39 -0.55 8.53 8.97 1ie5A15 ASN 26 HA 0.01 0.04 0.34 -0.75 4.76 4.39 1ie5A15 ASN 26 HB2 0.01 -0.12 -0.11 -0.04 2.88 2.62 1ie5A15 ASN 26 HB3 0.02 0.19 -0.02 -0.04 2.79 2.93 1ie5A15 ASN 26 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1ie5A15 ASN 26 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 1ie5A15 LEU 27 H 0.01 0.15 -0.21 -0.55 8.37 7.77 1ie5A15 LEU 27 HA 0.01 0.22 0.76 -0.75 4.35 4.59 1ie5A15 LEU 27 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1ie5A15 LEU 27 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 1ie5A15 LEU 27 HG 0.03 0.15 -0.28 -0.04 1.64 1.50 1ie5A15 LEU 27 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1ie5A15 LEU 27 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1ie5A15 SER 28 H 0.01 0.05 -0.11 -0.55 8.46 7.86 1ie5A15 SER 28 HA 0.01 -0.03 0.32 -0.75 4.49 4.04 1ie5A15 SER 28 HB2 0.01 0.19 -0.01 -0.04 3.95 4.09 1ie5A15 SER 28 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 1ie5A15 GLN 29 H 0.01 -0.05 -0.26 -0.55 8.47 7.63 1ie5A15 GLN 29 HA 0.01 0.20 0.60 -0.75 4.36 4.42 1ie5A15 GLN 29 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1ie5A15 GLN 29 HB3 0.01 0.08 -0.04 -0.04 2.02 2.04 1ie5A15 GLN 29 HG2 0.01 0.04 -0.37 -0.04 2.40 2.03 1ie5A15 GLN 29 HG3 0.01 0.04 -0.05 -0.04 2.39 2.35 1ie5A15 GLN 29 HE21 0.00 -0.06 0.02 -0.04 6.97 6.89 1ie5A15 GLN 29 HE22 -0.01 0.58 0.12 -0.04 7.69 8.34 1ie5A15 SER 30 H 0.01 0.21 0.17 -0.55 8.46 8.30 1ie5A15 SER 30 HA 0.02 0.31 0.99 -0.75 4.49 5.05 1ie5A15 SER 30 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1ie5A15 SER 30 HB3 0.02 0.02 -0.18 -0.04 3.93 3.76 1ie5A15 VAL 31 H 0.02 0.82 0.27 -0.55 8.24 8.80 1ie5A15 VAL 31 HA 0.02 0.10 0.88 -0.75 4.13 4.37 1ie5A15 VAL 31 HB 0.02 0.02 0.08 -0.04 2.12 2.21 1ie5A15 VAL 31 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1ie5A15 VAL 31 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 1ie5A15 THR 32 H 0.02 0.17 0.18 -0.55 8.28 8.09 1ie5A15 THR 32 HA 0.02 0.24 0.88 -0.75 4.39 4.77 1ie5A15 THR 32 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 1ie5A15 THR 32 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1ie5A15 LEU 33 H 0.03 0.51 0.31 -0.55 8.37 8.67 1ie5A15 LEU 33 HA -0.00 0.05 0.42 -0.75 4.35 4.06 1ie5A15 LEU 33 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 1ie5A15 LEU 33 HB3 0.04 0.12 0.06 -0.04 1.64 1.82 1ie5A15 LEU 33 HG 0.04 0.01 -0.25 -0.04 1.64 1.41 1ie5A15 LEU 33 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1ie5A15 LEU 33 HD23 0.20 0.00 -0.15 -0.04 0.89 0.90 1ie5A15 ALA 34 H -0.08 0.15 0.16 -0.55 8.40 8.09 1ie5A15 ALA 34 HA -0.11 0.34 0.94 -0.75 4.34 4.75 1ie5A15 ALA 34 HB3 -0.07 -0.02 -0.38 -0.04 1.41 0.90 1ie5A15 CYS 35 H -0.36 0.61 0.18 -0.55 8.50 8.38 1ie5A15 CYS 35 HA -0.28 0.09 0.97 -0.75 4.58 4.61 1ie5A15 CYS 35 HB2 -0.94 0.03 0.11 -0.04 2.97 2.13 1ie5A15 CYS 35 HB3 -0.41 0.02 -0.03 -0.04 2.97 2.51 1ie5A15 ASP 36 H -0.14 0.19 -0.08 -0.55 8.40 7.81 1ie5A15 ASP 36 HA -0.10 -0.01 0.32 -0.75 4.63 4.10 1ie5A15 ASP 36 HB2 -0.06 0.06 -0.01 -0.04 2.71 2.66 1ie5A15 ASP 36 HB3 -0.08 -0.06 -0.04 -0.04 2.70 2.48 1ie5A15 ALA 37 H -0.10 0.37 0.32 -0.55 8.40 8.44 1ie5A15 ALA 37 HA -0.07 0.02 0.54 -0.75 4.34 4.07 1ie5A15 ALA 37 HB3 -0.07 0.03 -0.05 -0.04 1.41 1.28 1ie5A15 ASP 38 H -0.07 0.17 0.06 -0.55 8.40 8.01 1ie5A15 ASP 38 HA -0.13 0.12 0.51 -0.75 4.63 4.38 1ie5A15 ASP 38 HB2 -0.07 0.09 -0.27 -0.04 2.71 2.42 1ie5A15 ASP 38 HB3 -0.07 0.04 -0.16 -0.04 2.70 2.47 1ie5A15 GLY 39 H -0.42 0.25 0.15 -0.55 8.43 7.86 1ie5A15 GLY 39 HA2 -0.15 0.12 0.22 -0.51 4.01 3.70 1ie5A15 GLY 39 HA3 -0.13 0.10 0.19 -0.51 4.01 3.66 1ie5A15 PHE 40 H 0.06 0.51 0.06 -0.55 8.34 8.42 1ie5A15 PHE 40 HA 0.01 -0.01 0.67 -0.75 4.62 4.54 1ie5A15 PHE 40 HB2 0.01 0.01 0.16 -0.04 3.15 3.29 1ie5A15 PHE 40 HB3 0.01 0.03 0.07 -0.04 3.06 3.12 1ie5A15 PHE 40 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 1ie5A15 PHE 40 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1ie5A15 PHE 40 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 1ie5A15 PRO 41 HA 0.09 0.05 0.35 -0.51 4.44 4.43 1ie5A15 PRO 41 HB2 0.03 0.10 0.05 -0.04 2.28 2.41 1ie5A15 PRO 41 HB3 0.05 0.07 0.14 -0.04 2.02 2.24 1ie5A15 PRO 41 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1ie5A15 PRO 41 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1ie5A15 PRO 41 HD2 0.05 0.02 0.30 -0.04 3.68 4.01 1ie5A15 PRO 41 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1ie5A15 GLU 42 H -0.02 0.04 0.12 -0.55 8.60 8.20 1ie5A15 GLU 42 HA -0.14 0.11 0.36 -0.75 4.29 3.86 1ie5A15 GLU 42 HB2 -0.03 0.09 0.07 -0.04 2.09 2.19 1ie5A15 GLU 42 HB3 -0.04 -0.03 0.17 -0.04 1.99 2.04 1ie5A15 GLU 42 HG2 0.00 -0.10 0.10 -0.04 2.34 2.30 1ie5A15 GLU 42 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 1ie5A15 PRO 43 HA -0.02 0.15 0.38 -0.51 4.44 4.44 1ie5A15 PRO 43 HB2 -0.03 0.00 -0.12 -0.04 2.28 2.09 1ie5A15 PRO 43 HB3 -0.04 0.00 -0.16 -0.04 2.02 1.78 1ie5A15 PRO 43 HG2 -0.04 0.08 -0.17 -0.04 2.03 1.85 1ie5A15 PRO 43 HG3 -0.07 -0.07 -0.28 -0.04 2.03 1.57 1ie5A15 PRO 43 HD2 -0.08 0.09 0.11 -0.04 3.68 3.76 1ie5A15 PRO 43 HD3 -0.13 0.09 -0.07 -0.04 3.65 3.50 1ie5A15 THR 44 H -0.01 0.77 0.43 -0.55 8.28 8.91 1ie5A15 THR 44 HA -0.00 0.12 0.85 -0.75 4.39 4.60 1ie5A15 THR 44 HB 0.00 0.02 0.18 -0.04 4.32 4.48 1ie5A15 THR 44 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1ie5A15 MET 45 H -0.00 0.23 0.20 -0.55 8.47 8.36 1ie5A15 MET 45 HA 0.02 0.20 1.02 -0.75 4.52 5.01 1ie5A15 MET 45 HB2 0.01 0.11 0.07 -0.04 2.15 2.29 1ie5A15 MET 45 HB3 -0.01 -0.08 -0.28 -0.04 2.03 1.62 1ie5A15 MET 45 HG2 -0.01 0.04 -0.11 -0.04 2.63 2.51 1ie5A15 MET 45 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 1ie5A15 MET 45 HE3 -0.10 -0.02 -0.12 -0.04 2.10 1.82 1ie5A15 THR 46 H 0.09 0.72 0.42 -0.55 8.28 8.96 1ie5A15 THR 46 HA 0.14 0.08 0.62 -0.75 4.39 4.47 1ie5A15 THR 46 HB 0.05 -0.07 0.10 -0.04 4.32 4.35 1ie5A15 THR 46 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1ie5A15 TRP 47 H 0.12 0.16 0.14 -0.55 7.97 7.85 1ie5A15 TRP 47 HA -0.01 0.20 0.74 -0.75 4.62 4.79 1ie5A15 TRP 47 HB2 0.00 0.07 -0.04 -0.04 3.23 3.22 1ie5A15 TRP 47 HB3 -0.04 -0.01 0.04 -0.04 3.23 3.18 1ie5A15 TRP 47 HD1 -0.11 -0.08 -0.44 -0.04 7.22 6.55 1ie5A15 TRP 47 HE1 -0.19 0.19 -0.05 -0.04 10.20 10.11 1ie5A15 TRP 47 HE3 -0.12 0.03 -0.18 -0.04 7.59 7.29 1ie5A15 TRP 47 HZ2 -0.25 0.10 -0.04 -0.04 7.44 7.21 1ie5A15 TRP 47 HZ3 -1.50 -0.02 -0.14 -0.04 7.13 5.42 1ie5A15 TRP 47 HH2 -0.42 0.01 -0.11 -0.04 7.19 6.63 1ie5A15 THR 48 H 0.31 0.68 0.30 -0.55 8.28 9.02 1ie5A15 THR 48 HA 0.12 0.18 0.91 -0.75 4.39 4.84 1ie5A15 THR 48 HB 0.07 -0.10 -0.30 -0.04 4.32 3.96 1ie5A15 THR 48 HG23 0.07 0.01 -0.31 -0.04 1.22 0.95 1ie5A15 LYS 49 H 0.08 0.79 0.17 -0.55 8.42 8.91 1ie5A15 LYS 49 HA 0.02 0.11 0.65 -0.75 4.32 4.35 1ie5A15 LYS 49 HB2 0.10 0.03 -0.03 -0.04 1.87 1.92 1ie5A15 LYS 49 HB3 0.02 -0.03 0.20 -0.04 1.79 1.94 1ie5A15 LYS 49 HG2 -0.07 0.01 0.05 -0.04 1.46 1.42 1ie5A15 LYS 49 HG3 -0.04 -0.00 -0.05 -0.04 1.46 1.33 1ie5A15 LYS 49 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1ie5A15 LYS 49 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1ie5A15 LYS 49 HE2 -0.04 0.08 -0.02 -0.04 2.99 2.97 1ie5A15 LYS 49 HE3 -0.01 0.00 -0.13 -0.04 2.99 2.82 1ie5A15 ASP 50 H -0.01 0.61 0.02 -0.55 8.40 8.47 1ie5A15 ASP 50 HA -0.01 0.10 0.40 -0.75 4.63 4.36 1ie5A15 ASP 50 HB2 -0.09 -0.20 0.03 -0.04 2.71 2.41 1ie5A15 ASP 50 HB3 -0.04 0.19 0.17 -0.04 2.70 2.98 1ie5A15 GLY 51 H 0.02 -0.02 -0.70 -0.55 8.43 7.18 1ie5A15 GLY 51 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 1ie5A15 GLY 51 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 1ie5A15 GLU 52 H 0.02 0.19 0.06 -0.55 8.60 8.32 1ie5A15 GLU 52 HA 0.02 0.19 0.66 -0.75 4.29 4.40 1ie5A15 GLU 52 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 1ie5A15 GLU 52 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1ie5A15 GLU 52 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 1ie5A15 GLU 52 HG3 0.02 -0.00 -0.09 -0.04 2.34 2.22 1ie5A15 PRO 53 HA 0.03 0.15 0.42 -0.51 4.44 4.53 1ie5A15 PRO 53 HB2 -0.01 -0.12 0.04 -0.04 2.28 2.15 1ie5A15 PRO 53 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1ie5A15 PRO 53 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1ie5A15 PRO 53 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1ie5A15 PRO 53 HD2 0.01 0.10 0.25 -0.04 3.68 3.99 1ie5A15 PRO 53 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 1ie5A15 ILE 54 H -0.02 0.74 0.34 -0.55 8.25 8.76 1ie5A15 ILE 54 HA -0.05 0.16 0.71 -0.75 4.18 4.24 1ie5A15 ILE 54 HB -0.45 -0.01 -0.01 -0.04 1.89 1.38 1ie5A15 ILE 54 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 1ie5A15 ILE 54 HG13 0.06 -0.05 -0.27 -0.04 1.21 0.91 1ie5A15 ILE 54 HG23 -0.37 0.00 -0.04 -0.04 0.93 0.47 1ie5A15 ILE 54 HD13 0.29 -0.01 -0.43 -0.04 0.88 0.69 1ie5A15 GLU 55 H -0.06 0.16 -0.24 -0.55 8.60 7.92 1ie5A15 GLU 55 HA -0.14 0.09 0.62 -0.75 4.29 4.10 1ie5A15 GLU 55 HB2 -0.05 0.03 0.07 -0.04 2.09 2.10 1ie5A15 GLU 55 HB3 -0.04 0.05 0.11 -0.04 1.99 2.07 1ie5A15 GLU 55 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1ie5A15 GLU 55 HG3 -0.03 -0.13 0.02 -0.04 2.34 2.17 1ie5A15 GLN 56 H -0.20 0.26 0.25 -0.55 8.47 8.24 1ie5A15 GLN 56 HA 0.06 0.06 0.14 -0.75 4.36 3.87 1ie5A15 GLN 56 HB2 -0.39 0.04 0.14 -0.04 2.15 1.90 1ie5A15 GLN 56 HB3 -0.83 0.02 0.13 -0.04 2.02 1.29 1ie5A15 GLN 56 HG2 -0.67 -0.02 -0.02 -0.04 2.40 1.66 1ie5A15 GLN 56 HG3 -0.52 0.07 0.12 -0.04 2.39 2.02 1ie5A15 GLN 56 HE21 -0.50 -0.05 -0.04 -0.04 6.97 6.34 1ie5A15 GLN 56 HE22 -0.11 0.48 0.05 -0.04 7.69 8.07 1ie5A15 GLU 57 H -0.03 0.08 -0.63 -0.55 8.60 7.47 1ie5A15 GLU 57 HA 0.04 0.21 0.74 -0.75 4.29 4.52 1ie5A15 GLU 57 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.00 1ie5A15 GLU 57 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1ie5A15 GLU 57 HG2 0.02 0.08 -0.07 -0.04 2.34 2.33 1ie5A15 GLU 57 HG3 -0.02 -0.09 -0.13 -0.04 2.34 2.05 1ie5A15 ASP 58 H -0.01 0.18 0.09 -0.55 8.40 8.11 1ie5A15 ASP 58 HA -0.03 0.18 0.71 -0.75 4.63 4.73 1ie5A15 ASP 58 HB2 -0.02 0.05 -0.28 -0.04 2.71 2.42 1ie5A15 ASP 58 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1ie5A15 ASN 59 H -0.04 0.22 0.14 -0.55 8.53 8.32 1ie5A15 ASN 59 HA -0.11 0.21 0.70 -0.75 4.76 4.81 1ie5A15 ASN 59 HB2 0.04 0.04 -0.12 -0.04 2.88 2.80 1ie5A15 ASN 59 HB3 -0.02 0.02 0.13 -0.04 2.79 2.89 1ie5A15 ASN 59 HD21 -0.02 0.27 0.07 -0.04 7.03 7.30 1ie5A15 ASN 59 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.63 1ie5A15 GLU 60 H -0.22 0.15 -0.38 -0.55 8.60 7.61 1ie5A15 GLU 60 HA -1.49 0.06 0.15 -0.75 4.29 2.26 1ie5A15 GLU 60 HB2 -0.08 -0.02 -0.06 -0.04 2.09 1.88 1ie5A15 GLU 60 HB3 -0.14 0.04 -0.07 -0.04 1.99 1.79 1ie5A15 GLU 60 HG2 -0.10 0.07 0.17 -0.04 2.34 2.45 1ie5A15 GLU 60 HG3 0.14 -0.03 0.00 -0.04 2.34 2.41 1ie5A15 GLU 61 H -0.32 0.18 -0.86 -0.55 8.60 7.06 1ie5A15 GLU 61 HA -0.13 0.04 0.24 -0.75 4.29 3.68 1ie5A15 GLU 61 HB2 -0.13 0.04 0.00 -0.04 2.09 1.97 1ie5A15 GLU 61 HB3 -0.08 0.01 0.03 -0.04 1.99 1.91 1ie5A15 GLU 61 HG2 -0.09 0.00 -0.01 -0.04 2.34 2.20 1ie5A15 GLU 61 HG3 -0.12 -0.02 -0.07 -0.04 2.34 2.08 1ie5A15 LYS 62 H -0.29 0.07 -0.42 -0.55 8.42 7.22 1ie5A15 LYS 62 HA -0.05 0.12 0.35 -0.75 4.32 3.99 1ie5A15 LYS 62 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1ie5A15 LYS 62 HB3 -0.03 0.10 -0.04 -0.04 1.79 1.78 1ie5A15 LYS 62 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 1ie5A15 LYS 62 HG3 0.04 -0.06 0.11 -0.04 1.46 1.51 1ie5A15 LYS 62 HD2 0.00 0.15 0.04 -0.04 1.69 1.85 1ie5A15 LYS 62 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 1ie5A15 LYS 62 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.86 1ie5A15 LYS 62 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 1ie5A15 TYR 63 H -0.14 0.42 0.04 -0.55 8.29 8.06 1ie5A15 TYR 63 HA -0.01 0.23 0.74 -0.75 4.56 4.77 1ie5A15 TYR 63 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 1ie5A15 TYR 63 HB3 -0.04 0.06 -0.18 -0.04 2.98 2.78 1ie5A15 TYR 63 HD2 0.02 0.03 -0.36 -0.04 7.15 6.80 1ie5A15 TYR 63 HE2 -0.08 0.00 -0.16 -0.04 6.85 6.57 1ie5A15 SER 64 H 0.18 0.46 0.34 -0.55 8.46 8.89 1ie5A15 SER 64 HA 0.07 0.09 0.49 -0.75 4.49 4.38 1ie5A15 SER 64 HB2 -0.13 0.02 0.13 -0.04 3.95 3.93 1ie5A15 SER 64 HB3 -0.03 0.11 0.03 -0.04 3.93 4.00 1ie5A15 PHE 65 H -0.63 0.20 0.19 -0.55 8.34 7.55 1ie5A15 PHE 65 HA -0.04 0.22 0.88 -0.75 4.62 4.93 1ie5A15 PHE 65 HB2 -0.05 -0.01 0.05 -0.04 3.15 3.10 1ie5A15 PHE 65 HB3 -0.12 -0.01 -0.27 -0.04 3.06 2.62 1ie5A15 PHE 65 HD2 0.03 0.07 -0.16 -0.04 7.28 7.17 1ie5A15 PHE 65 HE2 0.07 0.05 0.01 -0.04 7.38 7.46 1ie5A15 PHE 65 HZ 0.03 0.04 0.02 -0.04 7.32 7.38 1ie5A15 ASN 66 H 0.15 0.22 0.18 -0.55 8.53 8.53 1ie5A15 ASN 66 HA 0.01 0.22 0.54 -0.75 4.76 4.77 1ie5A15 ASN 66 HB2 -0.28 -0.00 0.20 -0.04 2.88 2.76 1ie5A15 ASN 66 HB3 -0.07 0.10 0.10 -0.04 2.79 2.88 1ie5A15 ASN 66 HD21 -0.16 0.15 0.05 -0.04 7.03 7.03 1ie5A15 ASN 66 HD22 -0.15 -0.02 0.06 -0.04 7.74 7.59 1ie5A15 TYR 67 H -0.28 0.15 0.19 -0.55 8.29 7.79 1ie5A15 TYR 67 HA 0.08 0.21 0.49 -0.75 4.56 4.58 1ie5A15 TYR 67 HB2 0.03 0.08 0.13 -0.04 3.06 3.26 1ie5A15 TYR 67 HB3 0.03 0.04 0.12 -0.04 2.98 3.12 1ie5A15 TYR 67 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 1ie5A15 TYR 67 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1ie5A15 ASP 68 H -0.28 -0.07 -0.07 -0.55 8.40 7.42 1ie5A15 ASP 68 HA 0.03 0.23 0.65 -0.75 4.63 4.78 1ie5A15 ASP 68 HB2 -0.16 -0.24 0.09 -0.04 2.71 2.36 1ie5A15 ASP 68 HB3 -0.07 0.26 0.14 -0.04 2.70 2.99 1ie5A15 GLY 69 H 0.04 0.02 -0.40 -0.55 8.43 7.55 1ie5A15 GLY 69 HA2 0.02 0.08 0.22 -0.51 4.01 3.81 1ie5A15 GLY 69 HA3 -0.02 0.18 0.50 -0.51 4.01 4.16 1ie5A15 SER 70 H -0.03 -0.12 -0.32 -0.55 8.46 7.44 1ie5A15 SER 70 HA -0.03 0.27 0.34 -0.75 4.49 4.32 1ie5A15 SER 70 HB2 -0.09 -0.09 -0.37 -0.04 3.95 3.35 1ie5A15 SER 70 HB3 -0.08 0.08 0.08 -0.04 3.93 3.97 1ie5A15 GLU 71 H -0.01 -0.06 0.01 -0.55 8.60 7.99 1ie5A15 GLU 71 HA 0.03 0.20 0.66 -0.75 4.29 4.42 1ie5A15 GLU 71 HB2 -0.01 -0.13 0.13 -0.04 2.09 2.03 1ie5A15 GLU 71 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1ie5A15 GLU 71 HG2 -0.03 0.05 -0.14 -0.04 2.34 2.18 1ie5A15 GLU 71 HG3 -0.06 -0.09 -0.08 -0.04 2.34 2.07 1ie5A15 LEU 72 H 0.10 0.67 0.37 -0.55 8.37 8.98 1ie5A15 LEU 72 HA -0.02 0.18 0.89 -0.75 4.35 4.64 1ie5A15 LEU 72 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.50 1ie5A15 LEU 72 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 1ie5A15 LEU 72 HG -0.57 0.02 -0.23 -0.04 1.64 0.82 1ie5A15 LEU 72 HD13 -0.95 0.01 -0.14 -0.04 0.93 -0.19 1ie5A15 LEU 72 HD23 -1.43 -0.00 -0.11 -0.04 0.89 -0.69 1ie5A15 ILE 73 H 0.01 0.67 0.29 -0.55 8.25 8.67 1ie5A15 ILE 73 HA 0.02 0.15 0.78 -0.75 4.18 4.37 1ie5A15 ILE 73 HB 0.03 -0.02 0.13 -0.04 1.89 2.00 1ie5A15 ILE 73 HG12 0.01 -0.04 -0.15 -0.04 1.49 1.27 1ie5A15 ILE 73 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.98 1ie5A15 ILE 73 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 1ie5A15 ILE 73 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 1ie5A15 ILE 74 H 0.03 0.74 0.33 -0.55 8.25 8.80 1ie5A15 ILE 74 HA 0.10 0.28 0.85 -0.75 4.18 4.66 1ie5A15 ILE 74 HB 0.05 -0.10 0.14 -0.04 1.89 1.94 1ie5A15 ILE 74 HG12 0.01 0.09 -0.01 -0.04 1.49 1.53 1ie5A15 ILE 74 HG13 0.06 -0.02 -0.06 -0.04 1.21 1.14 1ie5A15 ILE 74 HG23 0.08 0.03 -0.09 -0.04 0.93 0.91 1ie5A15 ILE 74 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.50 1ie5A15 LYS 75 H 0.06 0.70 0.30 -0.55 8.42 8.92 1ie5A15 LYS 75 HA 0.02 0.13 0.94 -0.75 4.32 4.66 1ie5A15 LYS 75 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.83 1ie5A15 LYS 75 HB3 0.02 -0.05 -0.07 -0.04 1.79 1.65 1ie5A15 LYS 75 HG2 0.02 0.10 -0.11 -0.04 1.46 1.42 1ie5A15 LYS 75 HG3 0.00 0.02 -0.18 -0.04 1.46 1.27 1ie5A15 LYS 75 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.50 1ie5A15 LYS 75 HD3 -0.01 0.03 -0.10 -0.04 1.68 1.56 1ie5A15 LYS 75 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1ie5A15 LYS 75 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1ie5A15 LYS 76 H 0.01 0.46 0.04 -0.55 8.42 8.37 1ie5A15 LYS 76 HA 0.01 -0.15 0.33 -0.75 4.32 3.74 1ie5A15 LYS 76 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 1ie5A15 LYS 76 HB3 0.00 0.04 0.04 -0.04 1.79 1.84 1ie5A15 LYS 76 HG2 0.00 0.01 -0.43 -0.04 1.46 1.00 1ie5A15 LYS 76 HG3 -0.00 0.02 0.09 -0.04 1.46 1.52 1ie5A15 LYS 76 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1ie5A15 LYS 76 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1ie5A15 LYS 76 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 1ie5A15 LYS 76 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ie5A15 VAL 77 H 0.01 0.12 -0.06 -0.55 8.24 7.76 1ie5A15 VAL 77 HA 0.01 0.16 0.36 -0.75 4.13 3.90 1ie5A15 VAL 77 HB -0.01 -0.06 -0.05 -0.04 2.12 1.96 1ie5A15 VAL 77 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.65 1ie5A15 VAL 77 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 1ie5A15 ASP 78 H -0.00 0.27 0.17 -0.55 8.40 8.29 1ie5A15 ASP 78 HA -0.01 0.01 0.78 -0.75 4.63 4.65 1ie5A15 ASP 78 HB2 0.00 0.18 -0.18 -0.04 2.71 2.67 1ie5A15 ASP 78 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.63 1ie5A15 LYS 79 H -0.00 0.20 0.11 -0.55 8.42 8.18 1ie5A15 LYS 79 HA -0.01 0.07 0.25 -0.75 4.32 3.87 1ie5A15 LYS 79 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1ie5A15 LYS 79 HB3 0.01 0.08 0.05 -0.04 1.79 1.89 1ie5A15 LYS 79 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1ie5A15 LYS 79 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 1ie5A15 LYS 79 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1ie5A15 LYS 79 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 1ie5A15 LYS 79 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1ie5A15 LYS 79 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1ie5A15 SER 80 H -0.00 0.01 -0.42 -0.55 8.46 7.49 1ie5A15 SER 80 HA -0.01 0.15 0.51 -0.75 4.49 4.39 1ie5A15 SER 80 HB2 -0.01 0.07 0.09 -0.04 3.95 4.06 1ie5A15 SER 80 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1ie5A15 ASP 81 H -0.01 0.43 -0.23 -0.55 8.40 8.05 1ie5A15 ASP 81 HA 0.01 0.15 0.54 -0.75 4.63 4.57 1ie5A15 ASP 81 HB2 0.00 0.06 0.01 -0.04 2.71 2.74 1ie5A15 ASP 81 HB3 0.05 0.00 0.02 -0.04 2.70 2.73 1ie5A15 GLU 82 H -0.04 0.15 -0.36 -0.55 8.60 7.81 1ie5A15 GLU 82 HA -0.10 0.12 0.45 -0.75 4.29 4.00 1ie5A15 GLU 82 HB2 -0.04 -0.06 0.15 -0.04 2.09 2.10 1ie5A15 GLU 82 HB3 -0.04 0.04 0.12 -0.04 1.99 2.06 1ie5A15 GLU 82 HG2 -0.08 0.00 -0.13 -0.04 2.34 2.09 1ie5A15 GLU 82 HG3 -0.05 0.12 0.25 -0.04 2.34 2.61 1ie5A15 ALA 83 H -0.32 0.51 0.36 -0.55 8.40 8.40 1ie5A15 ALA 83 HA -0.30 0.10 0.65 -0.75 4.34 4.04 1ie5A15 ALA 83 HB3 -0.70 0.02 -0.22 -0.04 1.41 0.47 1ie5A15 GLU 84 H -0.31 0.19 0.06 -0.55 8.60 8.00 1ie5A15 GLU 84 HA -0.30 0.14 0.99 -0.75 4.29 4.36 1ie5A15 GLU 84 HB2 -0.10 0.01 0.06 -0.04 2.09 2.03 1ie5A15 GLU 84 HB3 -0.06 -0.04 0.23 -0.04 1.99 2.08 1ie5A15 GLU 84 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.21 1ie5A15 GLU 84 HG3 0.10 0.19 0.09 -0.04 2.34 2.67 1ie5A15 TYR 85 H 0.01 0.42 -0.03 -0.55 8.29 8.14 1ie5A15 TYR 85 HA 0.14 0.40 0.59 -0.75 4.56 4.94 1ie5A15 TYR 85 HB2 -0.03 -0.10 0.03 -0.04 3.06 2.91 1ie5A15 TYR 85 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 1ie5A15 TYR 85 HD2 0.21 0.05 -0.23 -0.04 7.15 7.14 1ie5A15 TYR 85 HE2 0.07 0.01 -0.17 -0.04 6.85 6.72 1ie5A15 ILE 86 H 0.13 0.35 0.31 -0.55 8.25 8.49 1ie5A15 ILE 86 HA 0.01 0.16 0.92 -0.75 4.18 4.51 1ie5A15 ILE 86 HB 0.06 -0.07 0.12 -0.04 1.89 1.96 1ie5A15 ILE 86 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1ie5A15 ILE 86 HG13 0.04 0.04 -0.01 -0.04 1.21 1.24 1ie5A15 ILE 86 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 1ie5A15 ILE 86 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1ie5A15 CYS 87 H -0.06 0.75 0.39 -0.55 8.50 9.03 1ie5A15 CYS 87 HA 0.04 0.14 1.07 -0.75 4.58 5.08 1ie5A15 CYS 87 HB2 -0.46 0.06 -0.05 -0.04 2.97 2.48 1ie5A15 CYS 87 HB3 -0.54 -0.02 -0.27 -0.04 2.97 2.10 1ie5A15 ILE 88 H 0.03 0.73 0.44 -0.55 8.25 8.90 1ie5A15 ILE 88 HA -0.02 0.22 1.09 -0.75 4.18 4.72 1ie5A15 ILE 88 HB 0.03 -0.05 0.07 -0.04 1.89 1.90 1ie5A15 ILE 88 HG12 0.02 0.00 -0.11 -0.04 1.49 1.36 1ie5A15 ILE 88 HG13 0.01 0.08 -0.32 -0.04 1.21 0.93 1ie5A15 ILE 88 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1ie5A15 ILE 88 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.69 1ie5A15 ALA 89 H -0.02 0.78 0.44 -0.55 8.40 9.05 1ie5A15 ALA 89 HA -0.01 0.24 1.02 -0.75 4.34 4.84 1ie5A15 ALA 89 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 1ie5A15 GLU 90 H -0.01 0.74 0.42 -0.55 8.60 9.21 1ie5A15 GLU 90 HA -0.00 0.17 1.07 -0.75 4.29 4.78 1ie5A15 GLU 90 HB2 0.00 -0.03 -0.18 -0.04 2.09 1.84 1ie5A15 GLU 90 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1ie5A15 GLU 90 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 1ie5A15 GLU 90 HG3 0.00 0.04 0.11 -0.04 2.34 2.45 1ie5A15 ASN 91 H -0.00 0.76 0.43 -0.55 8.53 9.17 1ie5A15 ASN 91 HA 0.00 0.13 0.45 -0.75 4.76 4.59 1ie5A15 ASN 91 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 1ie5A15 ASN 91 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.64 1ie5A15 ASN 91 HD21 -0.01 0.52 -0.19 -0.04 7.03 7.31 1ie5A15 ASN 91 HD22 0.02 0.41 -0.08 -0.04 7.74 8.05 1ie5A15 LYS 92 H 0.01 0.22 0.13 -0.55 8.42 8.23 1ie5A15 LYS 92 HA 0.01 0.10 0.42 -0.75 4.32 4.10 1ie5A15 LYS 92 HB2 0.02 0.08 0.02 -0.04 1.87 1.95 1ie5A15 LYS 92 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1ie5A15 LYS 92 HG2 0.02 0.03 0.10 -0.04 1.46 1.57 1ie5A15 LYS 92 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1ie5A15 LYS 92 HD2 0.01 -0.09 0.09 -0.04 1.69 1.66 1ie5A15 LYS 92 HD3 0.01 0.04 0.03 -0.04 1.68 1.73 1ie5A15 LYS 92 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1ie5A15 LYS 92 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ie5A15 ALA 93 H 0.02 -0.03 -0.35 -0.55 8.40 7.48 1ie5A15 ALA 93 HA 0.02 0.18 0.67 -0.75 4.34 4.45 1ie5A15 ALA 93 HB3 0.03 0.02 -0.23 -0.04 1.41 1.19 1ie5A15 GLY 94 H 0.01 0.07 -0.05 -0.55 8.43 7.91 1ie5A15 GLY 94 HA2 0.01 0.10 0.39 -0.51 4.01 3.99 1ie5A15 GLY 94 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 1ie5A15 GLU 95 H 0.00 0.29 0.26 -0.55 8.60 8.61 1ie5A15 GLU 95 HA -0.00 0.18 1.01 -0.75 4.29 4.72 1ie5A15 GLU 95 HB2 0.00 0.00 -0.20 -0.04 2.09 1.85 1ie5A15 GLU 95 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 1ie5A15 GLU 95 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1ie5A15 GLU 95 HG3 -0.00 0.03 0.12 -0.04 2.34 2.44 1ie5A15 GLN 96 H -0.01 0.70 0.45 -0.55 8.47 9.06 1ie5A15 GLN 96 HA -0.01 0.12 0.80 -0.75 4.36 4.51 1ie5A15 GLN 96 HB2 -0.02 0.13 -0.42 -0.04 2.15 1.80 1ie5A15 GLN 96 HB3 -0.03 -0.22 -0.15 -0.04 2.02 1.58 1ie5A15 GLN 96 HG2 -0.02 -0.07 -0.05 -0.04 2.40 2.22 1ie5A15 GLN 96 HG3 -0.02 -0.01 0.12 -0.04 2.39 2.44 1ie5A15 GLN 96 HE21 -0.01 0.48 0.05 -0.04 6.97 7.45 1ie5A15 GLN 96 HE22 -0.00 -0.09 0.05 -0.04 7.69 7.60 1ie5A15 ASP 97 H -0.02 0.27 0.24 -0.55 8.40 8.34 1ie5A15 ASP 97 HA -0.04 0.13 0.86 -0.75 4.63 4.82 1ie5A15 ASP 97 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 1ie5A15 ASP 97 HB3 -0.01 -0.01 -0.11 -0.04 2.70 2.53 1ie5A15 ALA 98 H -0.07 0.69 0.33 -0.55 8.40 8.80 1ie5A15 ALA 98 HA -0.05 0.13 0.55 -0.75 4.34 4.21 1ie5A15 ALA 98 HB3 -0.10 0.05 -0.27 -0.04 1.41 1.05 1ie5A15 THR 99 H -0.06 0.21 0.17 -0.55 8.28 8.05 1ie5A15 THR 99 HA -0.04 0.21 0.85 -0.75 4.39 4.65 1ie5A15 THR 99 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 1ie5A15 THR 99 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1ie5A15 ILE 100 H -0.00 0.64 0.24 -0.55 8.25 8.58 1ie5A15 ILE 100 HA 0.03 0.32 0.86 -0.75 4.18 4.64 1ie5A15 ILE 100 HB 0.18 -0.05 -0.07 -0.04 1.89 1.92 1ie5A15 ILE 100 HG12 -0.21 -0.01 -0.07 -0.04 1.49 1.16 1ie5A15 ILE 100 HG13 -0.23 0.15 0.04 -0.04 1.21 1.13 1ie5A15 ILE 100 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1ie5A15 ILE 100 HD13 -0.45 -0.04 -0.20 -0.04 0.88 0.15 1ie5A15 HIS 101 H 0.15 0.34 0.27 -0.55 8.41 8.63 1ie5A15 HIS 101 HA -0.03 0.08 0.85 -0.75 4.63 4.78 1ie5A15 HIS 101 HB2 -0.00 0.05 -0.10 -0.04 3.26 3.17 1ie5A15 HIS 101 HB3 0.01 -0.04 0.14 -0.04 3.20 3.26 1ie5A15 HIS 101 HD2 -0.01 -0.08 -0.25 -0.04 6.97 6.58 1ie5A15 HIS 101 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.60 1ie5A15 LEU 102 H -0.44 0.77 0.34 -0.55 8.37 8.49 1ie5A15 LEU 102 HA 0.10 0.11 0.79 -0.75 4.35 4.60 1ie5A15 LEU 102 HB2 0.25 -0.02 -0.15 -0.04 1.64 1.68 1ie5A15 LEU 102 HB3 -0.11 0.01 0.11 -0.04 1.64 1.61 1ie5A15 LEU 102 HG -0.01 -0.05 -0.47 -0.04 1.64 1.07 1ie5A15 LEU 102 HD13 0.03 0.00 -0.30 -0.04 0.93 0.62 1ie5A15 LEU 102 HD23 0.16 0.03 -0.17 -0.04 0.89 0.88 1ie5A15 LYS 103 H 0.10 0.70 0.26 -0.55 8.42 8.92 1ie5A15 LYS 103 HA 0.05 0.10 0.81 -0.75 4.32 4.53 1ie5A15 LYS 103 HB2 0.10 0.04 0.15 -0.04 1.87 2.12 1ie5A15 LYS 103 HB3 0.12 -0.01 0.03 -0.04 1.79 1.88 1ie5A15 LYS 103 HG2 0.19 0.02 0.01 -0.04 1.46 1.64 1ie5A15 LYS 103 HG3 0.22 -0.03 -0.05 -0.04 1.46 1.57 1ie5A15 LYS 103 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 1ie5A15 LYS 103 HD3 0.08 0.01 -0.04 -0.04 1.68 1.70 1ie5A15 LYS 103 HE2 0.15 -0.03 -0.03 -0.04 2.99 3.04 1ie5A15 LYS 103 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 1ie5A15 VAL 104 H -0.01 0.25 0.18 -0.55 8.24 8.11 1ie5A15 VAL 104 HA -0.36 0.19 0.87 -0.75 4.13 4.08 1ie5A15 VAL 104 HB -0.05 0.03 0.02 -0.04 2.12 2.08 1ie5A15 VAL 104 HG13 -0.09 0.01 -0.40 -0.04 0.97 0.44 1ie5A15 VAL 104 HG23 -0.07 0.01 -0.46 -0.04 0.95 0.40 1ie5A15 PHE 105 H -0.69 0.63 0.36 -0.55 8.34 8.09 1ie5A15 PHE 105 HA 0.01 0.18 0.77 -0.75 4.62 4.83 1ie5A15 PHE 105 HB2 0.01 -0.09 0.07 -0.04 3.15 3.10 1ie5A15 PHE 105 HB3 0.02 0.10 0.03 -0.04 3.06 3.16 1ie5A15 PHE 105 HD2 0.02 -0.06 -0.14 -0.04 7.28 7.06 1ie5A15 PHE 105 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 1ie5A15 PHE 105 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 1ie5A15 ALA 106 H 0.17 0.21 0.08 -0.55 8.40 8.32 1ie5A15 ALA 106 HA 0.10 0.18 0.81 -0.75 4.34 4.68 1ie5A15 ALA 106 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1ie5A15 LYS 107 H 0.24 0.10 -0.29 -0.55 8.42 7.91 1ie5A15 LYS 107 HA 0.06 0.04 0.13 -0.75 4.32 3.79 1ie5A15 LYS 107 HB2 0.05 0.19 0.09 -0.04 1.87 2.15 1ie5A15 LYS 107 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1ie5A15 LYS 107 HG2 0.09 -0.02 -0.05 -0.04 1.46 1.44 1ie5A15 LYS 107 HG3 0.09 -0.03 -0.29 -0.04 1.46 1.19 1ie5A15 LYS 107 HD2 0.05 0.01 -0.07 -0.04 1.69 1.64 1ie5A15 LYS 107 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 1ie5A15 LYS 107 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1ie5A15 LYS 107 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95