============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -6.991 1.003 7.429 -99.200 -91.000 PHE 17 1.000 6.193 -2.875 2.389 -99.200 -91.000 TYR 23 0.840 1.045 -8.027 -3.272 -99.200 -91.000 HIS 25 0.900 3.135 -7.208 4.115 -99.200 -91.000 TRP 26 1.040 6.206 -5.448 -4.307 -99.200 -91.000 TRP6 26 1.020 7.509 -7.349 -3.860 -99.200 -91.000 TYR 45 0.840 -10.854 0.793 4.098 -99.200 -91.000 PHE 48 1.000 -4.537 1.387 -8.017 -99.200 -91.000 PHE 49 1.000 -2.323 -5.275 -4.641 -99.200 -91.000 PHE 50 1.000 1.871 3.548 -5.002 -99.200 -91.000 HIS 53 0.900 0.736 1.500 -12.264 -99.200 -91.000 PHE 57 1.000 -11.188 -9.129 -3.263 -99.200 -91.000 PHE 64 1.000 2.117 -6.780 9.973 -99.200 -91.000 TYR 66 0.840 9.196 1.728 8.681 -99.200 -91.000 PHE 73 1.000 13.083 -11.425 8.943 -99.200 -91.000 PHE 82 1.000 11.343 -5.064 -1.388 -99.200 -91.000 TRP 87 1.040 14.079 4.895 -5.824 -99.200 -91.000 TRP6 87 1.020 15.393 3.885 -4.161 -99.200 -91.000 TYR 100 0.840 1.051 17.206 3.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri0A4 MET 1 H -0.01 0.00 0.15 -0.55 8.47 8.06 1ri0A4 MET 1 HA -0.01 -0.07 0.20 -0.75 4.52 3.89 1ri0A4 MET 1 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1ri0A4 MET 1 HB3 -0.01 0.01 -0.14 -0.04 2.03 1.85 1ri0A4 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1ri0A4 MET 1 HG3 -0.00 -0.01 0.06 -0.04 2.56 2.57 1ri0A4 MET 1 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.09 1ri0A4 SER 2 H -0.01 0.21 0.14 -0.55 8.46 8.26 1ri0A4 SER 2 HA -0.03 0.21 0.94 -0.75 4.49 4.86 1ri0A4 SER 2 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 1ri0A4 SER 2 HB3 -0.01 0.07 -0.07 -0.04 3.93 3.87 1ri0A4 ARG 3 H -0.03 0.16 0.16 -0.55 8.46 8.19 1ri0A4 ARG 3 HA -0.01 0.17 0.88 -0.75 4.34 4.63 1ri0A4 ARG 3 HB2 -0.01 0.07 0.05 -0.04 1.90 1.97 1ri0A4 ARG 3 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 1ri0A4 ARG 3 HG2 -0.04 -0.06 0.13 -0.04 1.67 1.66 1ri0A4 ARG 3 HG3 -0.02 0.03 -0.15 -0.04 1.67 1.49 1ri0A4 ARG 3 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1ri0A4 ARG 3 HD3 -0.04 0.00 0.04 -0.04 3.22 3.19 1ri0A4 SER 4 H -0.01 0.15 0.19 -0.55 8.46 8.24 1ri0A4 SER 4 HA 0.01 0.13 0.82 -0.75 4.49 4.69 1ri0A4 SER 4 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1ri0A4 SER 4 HB3 0.00 0.09 0.06 -0.04 3.93 4.05 1ri0A4 ASN 5 H 0.02 0.11 0.19 -0.55 8.53 8.30 1ri0A4 ASN 5 HA 0.02 0.21 0.88 -0.75 4.76 5.10 1ri0A4 ASN 5 HB2 0.03 -0.06 0.19 -0.04 2.88 3.00 1ri0A4 ASN 5 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 1ri0A4 ASN 5 HD21 0.02 0.64 -0.15 -0.04 7.03 7.49 1ri0A4 ASN 5 HD22 0.02 -0.13 0.01 -0.04 7.74 7.59 1ri0A4 ARG 6 H 0.04 0.10 0.13 -0.55 8.46 8.16 1ri0A4 ARG 6 HA 0.02 0.16 0.59 -0.75 4.34 4.36 1ri0A4 ARG 6 HB2 0.05 -0.26 0.21 -0.04 1.90 1.86 1ri0A4 ARG 6 HB3 0.05 0.05 0.15 -0.04 1.80 2.01 1ri0A4 ARG 6 HG2 0.05 -0.05 -0.43 -0.04 1.67 1.19 1ri0A4 ARG 6 HG3 0.10 -0.15 -0.64 -0.04 1.67 0.94 1ri0A4 ARG 6 HD2 0.20 -0.11 -0.05 -0.04 3.22 3.23 1ri0A4 ARG 6 HD3 0.09 0.02 0.14 -0.04 3.22 3.43 1ri0A4 GLN 7 H 0.02 -0.05 0.19 -0.55 8.47 8.08 1ri0A4 GLN 7 HA -0.02 0.26 0.95 -0.75 4.36 4.80 1ri0A4 GLN 7 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 1ri0A4 GLN 7 HB3 -0.01 0.07 0.02 -0.04 2.02 2.06 1ri0A4 GLN 7 HG2 0.01 -0.27 0.19 -0.04 2.40 2.30 1ri0A4 GLN 7 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 1ri0A4 GLN 7 HE21 0.01 0.06 0.02 -0.04 6.97 7.01 1ri0A4 GLN 7 HE22 0.00 0.04 -0.01 -0.04 7.69 7.69 1ri0A4 LYS 8 H 0.03 -0.24 0.20 -0.55 8.42 7.85 1ri0A4 LYS 8 HA -0.02 0.26 0.74 -0.75 4.32 4.54 1ri0A4 LYS 8 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1ri0A4 LYS 8 HB3 -0.00 0.11 -0.08 -0.04 1.79 1.77 1ri0A4 LYS 8 HG2 0.03 -0.23 0.15 -0.04 1.46 1.37 1ri0A4 LYS 8 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1ri0A4 LYS 8 HD2 -0.00 0.03 -0.21 -0.04 1.69 1.47 1ri0A4 LYS 8 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1ri0A4 LYS 8 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1ri0A4 LYS 8 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1ri0A4 GLU 9 H 0.06 -0.12 0.17 -0.55 8.60 8.17 1ri0A4 GLU 9 HA 0.12 0.11 0.48 -0.75 4.29 4.26 1ri0A4 GLU 9 HB2 0.05 0.08 0.04 -0.04 2.09 2.21 1ri0A4 GLU 9 HB3 0.05 0.03 0.13 -0.04 1.99 2.15 1ri0A4 GLU 9 HG2 0.05 -0.30 0.25 -0.04 2.34 2.30 1ri0A4 GLU 9 HG3 0.05 0.06 0.18 -0.04 2.34 2.59 1ri0A4 TYR 10 H 0.31 0.31 0.26 -0.55 8.29 8.62 1ri0A4 TYR 10 HA 0.05 0.10 0.78 -0.75 4.56 4.74 1ri0A4 TYR 10 HB2 0.07 0.00 -0.07 -0.04 3.06 3.02 1ri0A4 TYR 10 HB3 0.05 -0.00 -0.40 -0.04 2.98 2.58 1ri0A4 TYR 10 HD2 0.08 0.12 -0.00 -0.04 7.15 7.30 1ri0A4 TYR 10 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.79 1ri0A4 LYS 11 H 0.04 0.21 0.09 -0.55 8.42 8.21 1ri0A4 LYS 11 HA -0.13 0.20 0.84 -0.75 4.32 4.47 1ri0A4 LYS 11 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.76 1ri0A4 LYS 11 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1ri0A4 LYS 11 HG2 0.01 0.03 0.10 -0.04 1.46 1.55 1ri0A4 LYS 11 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1ri0A4 LYS 11 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1ri0A4 LYS 11 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1ri0A4 LYS 11 HE2 -0.04 -0.13 0.08 -0.04 2.99 2.86 1ri0A4 LYS 11 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1ri0A4 CYS 12 H -0.11 0.09 0.08 -0.55 8.50 8.01 1ri0A4 CYS 12 HA -0.08 0.07 0.17 -0.75 4.58 3.98 1ri0A4 CYS 12 HB2 -0.13 -0.07 0.09 -0.04 2.97 2.82 1ri0A4 CYS 12 HB3 -0.06 0.01 0.08 -0.04 2.97 2.96 1ri0A4 GLY 13 H 0.00 0.35 0.16 -0.55 8.43 8.40 1ri0A4 GLY 13 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 1ri0A4 GLY 13 HA3 0.03 0.16 0.73 -0.51 4.01 4.42 1ri0A4 ASP 14 H 0.06 0.41 -0.18 -0.55 8.40 8.14 1ri0A4 ASP 14 HA 0.08 0.06 0.54 -0.75 4.63 4.55 1ri0A4 ASP 14 HB2 0.14 -0.06 0.08 -0.04 2.71 2.83 1ri0A4 ASP 14 HB3 0.19 0.13 0.04 -0.04 2.70 3.01 1ri0A4 LEU 15 H 0.08 0.16 0.24 -0.55 8.37 8.30 1ri0A4 LEU 15 HA 0.11 0.13 1.06 -0.75 4.35 4.90 1ri0A4 LEU 15 HB2 0.10 0.05 -0.02 -0.04 1.64 1.73 1ri0A4 LEU 15 HB3 0.05 -0.03 0.12 -0.04 1.64 1.73 1ri0A4 LEU 15 HG 0.04 -0.03 -0.23 -0.04 1.64 1.38 1ri0A4 LEU 15 HD13 0.18 0.01 -0.14 -0.04 0.93 0.94 1ri0A4 LEU 15 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1ri0A4 VAL 16 H 0.10 0.70 0.35 -0.55 8.24 8.83 1ri0A4 VAL 16 HA 0.15 0.02 0.49 -0.75 4.13 4.03 1ri0A4 VAL 16 HB 0.15 0.15 -0.04 -0.04 2.12 2.34 1ri0A4 VAL 16 HG13 0.08 -0.04 -0.10 -0.04 0.97 0.87 1ri0A4 VAL 16 HG23 0.14 0.00 -0.32 -0.04 0.95 0.73 1ri0A4 PHE 17 H 0.30 0.50 0.23 -0.55 8.34 8.81 1ri0A4 PHE 17 HA 0.12 0.16 0.93 -0.75 4.62 5.07 1ri0A4 PHE 17 HB2 -0.22 0.11 0.15 -0.04 3.15 3.15 1ri0A4 PHE 17 HB3 -0.71 -0.03 -0.06 -0.04 3.06 2.23 1ri0A4 PHE 17 HD2 -0.04 -0.08 -0.35 -0.04 7.28 6.77 1ri0A4 PHE 17 HE2 -0.28 0.06 -0.12 -0.04 7.38 7.00 1ri0A4 PHE 17 HZ -0.28 0.01 -0.03 -0.04 7.32 6.98 1ri0A4 ALA 18 H 0.35 0.43 0.42 -0.55 8.40 9.05 1ri0A4 ALA 18 HA 0.39 0.32 0.80 -0.75 4.34 5.10 1ri0A4 ALA 18 HB3 0.56 -0.03 -0.05 -0.04 1.41 1.85 1ri0A4 LYS 19 H 0.28 0.61 0.25 -0.55 8.42 9.00 1ri0A4 LYS 19 HA -0.13 0.16 0.72 -0.75 4.32 4.32 1ri0A4 LYS 19 HB2 -0.89 -0.02 -0.22 -0.04 1.87 0.70 1ri0A4 LYS 19 HB3 -0.19 0.02 0.06 -0.04 1.79 1.64 1ri0A4 LYS 19 HG2 -0.31 -0.05 -0.08 -0.04 1.46 0.99 1ri0A4 LYS 19 HG3 -0.18 0.17 -0.08 -0.04 1.46 1.32 1ri0A4 LYS 19 HD2 -0.40 0.02 0.03 -0.04 1.69 1.31 1ri0A4 LYS 19 HD3 -0.74 -0.02 -0.00 -0.04 1.68 0.88 1ri0A4 LYS 19 HE2 -0.14 0.30 0.08 -0.04 2.99 3.19 1ri0A4 LYS 19 HE3 -0.07 -0.26 0.13 -0.04 2.99 2.74 1ri0A4 MET 20 H 0.14 0.46 0.10 -0.55 8.47 8.63 1ri0A4 MET 20 HA 0.08 0.17 0.90 -0.75 4.52 4.91 1ri0A4 MET 20 HB2 0.32 -0.05 -0.23 -0.04 2.15 2.15 1ri0A4 MET 20 HB3 0.13 0.08 -0.11 -0.04 2.03 2.09 1ri0A4 MET 20 HG2 -0.03 0.00 0.07 -0.04 2.63 2.63 1ri0A4 MET 20 HG3 -0.00 0.01 0.14 -0.04 2.56 2.67 1ri0A4 MET 20 HE3 -0.14 0.00 -0.03 -0.04 2.10 1.89 1ri0A4 LYS 21 H 0.01 0.12 0.13 -0.55 8.42 8.13 1ri0A4 LYS 21 HA -0.00 0.03 0.42 -0.75 4.32 4.02 1ri0A4 LYS 21 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 1ri0A4 LYS 21 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 1ri0A4 LYS 21 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1ri0A4 LYS 21 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1ri0A4 LYS 21 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1ri0A4 LYS 21 HD3 -0.01 -0.07 0.07 -0.04 1.68 1.63 1ri0A4 LYS 21 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1ri0A4 LYS 21 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1ri0A4 GLY 22 H -0.00 0.12 0.16 -0.55 8.43 8.16 1ri0A4 GLY 22 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1ri0A4 GLY 22 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1ri0A4 TYR 23 H 0.05 0.47 -0.73 -0.55 8.29 7.53 1ri0A4 TYR 23 HA -0.17 0.18 0.89 -0.75 4.56 4.70 1ri0A4 TYR 23 HB2 -0.25 0.03 -0.22 -0.04 3.06 2.59 1ri0A4 TYR 23 HB3 -0.13 -0.09 -0.14 -0.04 2.98 2.57 1ri0A4 TYR 23 HD2 -0.22 -0.06 -0.10 -0.04 7.15 6.73 1ri0A4 TYR 23 HE2 0.06 -0.12 -0.25 -0.04 6.85 6.50 1ri0A4 PRO 24 HA -0.04 0.06 0.53 -0.51 4.44 4.48 1ri0A4 PRO 24 HB2 0.54 0.06 0.00 -0.04 2.28 2.84 1ri0A4 PRO 24 HB3 0.17 -0.02 0.09 -0.04 2.02 2.21 1ri0A4 PRO 24 HG2 -0.13 0.04 0.00 -0.04 2.03 1.90 1ri0A4 PRO 24 HG3 0.06 0.02 0.03 -0.04 2.03 2.10 1ri0A4 PRO 24 HD2 -0.22 0.08 0.15 -0.04 3.68 3.64 1ri0A4 PRO 24 HD3 -0.07 0.24 0.06 -0.04 3.65 3.84 1ri0A4 HIS 25 H 0.13 0.02 0.14 -0.55 8.41 8.15 1ri0A4 HIS 25 HA 0.08 0.35 0.41 -0.75 4.63 4.72 1ri0A4 HIS 25 HB2 0.06 -0.11 0.12 -0.04 3.26 3.30 1ri0A4 HIS 25 HB3 0.13 0.01 -0.05 -0.04 3.20 3.25 1ri0A4 HIS 25 HD2 -0.11 -0.08 -0.04 -0.04 6.97 6.69 1ri0A4 HIS 25 HE1 0.23 0.15 -0.13 -0.04 7.75 7.96 1ri0A4 TRP 26 H 0.41 0.57 0.38 -0.55 7.97 8.78 1ri0A4 TRP 26 HA -0.03 0.19 0.86 -0.75 4.62 4.88 1ri0A4 TRP 26 HB2 0.08 0.20 -0.03 -0.04 3.23 3.44 1ri0A4 TRP 26 HB3 0.34 -0.15 -0.07 -0.04 3.23 3.31 1ri0A4 TRP 26 HD1 0.11 -0.19 0.08 -0.04 7.22 7.18 1ri0A4 TRP 26 HE1 0.09 0.39 -0.36 -0.04 10.20 10.28 1ri0A4 TRP 26 HE3 -0.03 0.15 -0.87 -0.04 7.59 6.79 1ri0A4 TRP 26 HZ2 0.25 -0.31 -0.27 -0.04 7.44 7.07 1ri0A4 TRP 26 HZ3 0.17 -0.15 -0.08 -0.04 7.13 7.03 1ri0A4 TRP 26 HH2 0.29 0.09 0.07 -0.04 7.19 7.60 1ri0A4 PRO 27 HA -0.68 0.17 0.60 -0.51 4.44 4.02 1ri0A4 PRO 27 HB2 -0.13 0.03 0.08 -0.04 2.28 2.22 1ri0A4 PRO 27 HB3 -0.62 0.07 0.07 -0.04 2.02 1.50 1ri0A4 PRO 27 HG2 -0.13 -0.03 -0.01 -0.04 2.03 1.82 1ri0A4 PRO 27 HG3 -0.49 0.08 0.08 -0.04 2.03 1.67 1ri0A4 PRO 27 HD2 -0.08 -0.00 0.22 -0.04 3.68 3.77 1ri0A4 PRO 27 HD3 -0.99 0.22 0.23 -0.04 3.65 3.07 1ri0A4 ALA 28 H 0.04 0.60 0.61 -0.55 8.40 9.10 1ri0A4 ALA 28 HA 0.07 0.06 1.19 -0.75 4.34 4.91 1ri0A4 ALA 28 HB3 0.14 -0.02 -0.23 -0.04 1.41 1.26 1ri0A4 ARG 29 H -0.29 0.56 0.35 -0.55 8.46 8.52 1ri0A4 ARG 29 HA 0.08 0.07 0.93 -0.75 4.34 4.66 1ri0A4 ARG 29 HB2 -0.07 -0.03 0.06 -0.04 1.90 1.81 1ri0A4 ARG 29 HB3 -0.20 -0.00 0.02 -0.04 1.80 1.58 1ri0A4 ARG 29 HG2 0.07 0.07 -0.01 -0.04 1.67 1.76 1ri0A4 ARG 29 HG3 0.16 -0.04 -0.06 -0.04 1.67 1.70 1ri0A4 ARG 29 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.03 1ri0A4 ARG 29 HD3 0.02 0.08 -0.03 -0.04 3.22 3.25 1ri0A4 ILE 30 H 0.07 0.62 0.31 -0.55 8.25 8.70 1ri0A4 ILE 30 HA 0.04 0.09 0.55 -0.75 4.18 4.11 1ri0A4 ILE 30 HB 0.17 0.17 0.05 -0.04 1.89 2.24 1ri0A4 ILE 30 HG12 0.28 0.00 -0.13 -0.04 1.49 1.61 1ri0A4 ILE 30 HG13 0.55 -0.04 -0.20 -0.04 1.21 1.48 1ri0A4 ILE 30 HG23 0.02 -0.07 -0.26 -0.04 0.93 0.58 1ri0A4 ILE 30 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 1ri0A4 ASP 31 H -0.09 0.85 0.34 -0.55 8.40 8.95 1ri0A4 ASP 31 HA -0.08 0.06 0.81 -0.75 4.63 4.66 1ri0A4 ASP 31 HB2 -0.04 -0.02 -0.33 -0.04 2.71 2.28 1ri0A4 ASP 31 HB3 -0.05 0.05 -0.13 -0.04 2.70 2.53 1ri0A4 GLU 32 H -0.14 0.15 0.17 -0.55 8.60 8.24 1ri0A4 GLU 32 HA -0.39 0.09 0.95 -0.75 4.29 4.19 1ri0A4 GLU 32 HB2 -0.23 -0.08 0.09 -0.04 2.09 1.83 1ri0A4 GLU 32 HB3 -0.12 0.03 0.02 -0.04 1.99 1.89 1ri0A4 GLU 32 HG2 -0.08 0.15 -0.05 -0.04 2.34 2.32 1ri0A4 GLU 32 HG3 -0.19 -0.06 0.19 -0.04 2.34 2.23 1ri0A4 MET 33 H -0.10 0.14 0.23 -0.55 8.47 8.18 1ri0A4 MET 33 HA -0.05 0.11 0.59 -0.75 4.52 4.41 1ri0A4 MET 33 HB2 -0.02 0.08 0.04 -0.04 2.15 2.21 1ri0A4 MET 33 HB3 -0.01 -0.04 0.11 -0.04 2.03 2.05 1ri0A4 MET 33 HG2 -0.01 -0.15 0.27 -0.04 2.63 2.70 1ri0A4 MET 33 HG3 -0.00 0.06 0.13 -0.04 2.56 2.70 1ri0A4 MET 33 HE3 0.01 -0.06 0.05 -0.04 2.10 2.06 1ri0A4 PRO 34 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1ri0A4 PRO 34 HB2 -0.02 -0.14 0.11 -0.04 2.28 2.20 1ri0A4 PRO 34 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1ri0A4 PRO 34 HG2 -0.02 -0.13 0.10 -0.04 2.03 1.94 1ri0A4 PRO 34 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 1ri0A4 PRO 34 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 1ri0A4 PRO 34 HD3 -0.05 0.39 0.38 -0.04 3.65 4.33 1ri0A4 GLU 35 H -0.01 0.13 0.11 -0.55 8.60 8.28 1ri0A4 GLU 35 HA -0.01 0.46 0.87 -0.75 4.29 4.85 1ri0A4 GLU 35 HB2 -0.01 0.01 0.22 -0.04 2.09 2.27 1ri0A4 GLU 35 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1ri0A4 GLU 35 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1ri0A4 GLU 35 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1ri0A4 ALA 36 H -0.02 -0.05 -0.43 -0.55 8.40 7.36 1ri0A4 ALA 36 HA -0.01 0.24 0.88 -0.75 4.34 4.70 1ri0A4 ALA 36 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 1ri0A4 ALA 37 H -0.02 0.01 0.05 -0.55 8.40 7.90 1ri0A4 ALA 37 HA -0.02 0.09 0.42 -0.75 4.34 4.07 1ri0A4 ALA 37 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1ri0A4 VAL 38 H -0.02 0.15 -0.14 -0.55 8.24 7.68 1ri0A4 VAL 38 HA -0.02 0.18 0.60 -0.75 4.13 4.13 1ri0A4 VAL 38 HB -0.03 -0.09 0.11 -0.04 2.12 2.07 1ri0A4 VAL 38 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.72 1ri0A4 VAL 38 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 1ri0A4 LYS 39 H -0.02 0.07 0.08 -0.55 8.42 8.00 1ri0A4 LYS 39 HA -0.01 0.08 0.42 -0.75 4.32 4.05 1ri0A4 LYS 39 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1ri0A4 LYS 39 HB3 -0.01 0.01 0.00 -0.04 1.79 1.75 1ri0A4 LYS 39 HG2 -0.01 0.03 0.00 -0.04 1.46 1.43 1ri0A4 LYS 39 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1ri0A4 LYS 39 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1ri0A4 LYS 39 HD3 -0.02 -0.04 0.08 -0.04 1.68 1.65 1ri0A4 LYS 39 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1ri0A4 LYS 39 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ri0A4 SER 40 H -0.01 0.10 0.08 -0.55 8.46 8.09 1ri0A4 SER 40 HA -0.01 0.30 0.72 -0.75 4.49 4.75 1ri0A4 SER 40 HB2 -0.01 -0.03 -0.23 -0.04 3.95 3.63 1ri0A4 SER 40 HB3 -0.01 -0.07 0.19 -0.04 3.93 4.00 1ri0A4 THR 41 H 0.01 0.33 -0.13 -0.55 8.28 7.94 1ri0A4 THR 41 HA 0.01 0.20 0.89 -0.75 4.39 4.73 1ri0A4 THR 41 HB 0.01 0.02 -0.10 -0.04 4.32 4.21 1ri0A4 THR 41 HG23 0.01 0.05 0.07 -0.04 1.22 1.30 1ri0A4 ALA 42 H 0.02 0.17 0.15 -0.55 8.40 8.19 1ri0A4 ALA 42 HA 0.06 0.15 0.89 -0.75 4.34 4.69 1ri0A4 ALA 42 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1ri0A4 ASN 43 H 0.07 0.13 0.15 -0.55 8.53 8.33 1ri0A4 ASN 43 HA 0.03 0.04 0.34 -0.75 4.76 4.41 1ri0A4 ASN 43 HB2 0.03 -0.03 0.02 -0.04 2.88 2.85 1ri0A4 ASN 43 HB3 0.02 0.22 0.27 -0.04 2.79 3.25 1ri0A4 ASN 43 HD21 0.01 0.22 -0.47 -0.04 7.03 6.75 1ri0A4 ASN 43 HD22 0.01 -0.01 -0.34 -0.04 7.74 7.36 1ri0A4 LYS 44 H 0.09 0.27 0.19 -0.55 8.42 8.42 1ri0A4 LYS 44 HA 0.14 0.11 0.71 -0.75 4.32 4.53 1ri0A4 LYS 44 HB2 0.22 0.04 -0.01 -0.04 1.87 2.08 1ri0A4 LYS 44 HB3 0.10 0.03 -0.26 -0.04 1.79 1.61 1ri0A4 LYS 44 HG2 0.05 -0.04 -0.00 -0.04 1.46 1.42 1ri0A4 LYS 44 HG3 0.11 0.05 -0.27 -0.04 1.46 1.30 1ri0A4 LYS 44 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.52 1ri0A4 LYS 44 HD3 -0.07 -0.01 -0.09 -0.04 1.68 1.47 1ri0A4 LYS 44 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 1ri0A4 LYS 44 HE3 0.00 0.00 -0.10 -0.04 2.99 2.85 1ri0A4 TYR 45 H 0.27 0.27 0.16 -0.55 8.29 8.43 1ri0A4 TYR 45 HA 0.03 0.07 1.01 -0.75 4.56 4.92 1ri0A4 TYR 45 HB2 0.11 -0.16 0.32 -0.04 3.06 3.29 1ri0A4 TYR 45 HB3 0.09 0.09 -0.00 -0.04 2.98 3.12 1ri0A4 TYR 45 HD2 0.08 0.02 -0.08 -0.04 7.15 7.13 1ri0A4 TYR 45 HE2 -0.46 0.03 -0.03 -0.04 6.85 6.36 1ri0A4 GLN 46 H -0.19 0.19 0.39 -0.55 8.47 8.31 1ri0A4 GLN 46 HA -0.01 0.08 0.78 -0.75 4.36 4.46 1ri0A4 GLN 46 HB2 -0.13 -0.19 -0.44 -0.04 2.15 1.35 1ri0A4 GLN 46 HB3 -0.11 -0.11 -0.35 -0.04 2.02 1.41 1ri0A4 GLN 46 HG2 -0.05 0.02 -0.04 -0.04 2.40 2.29 1ri0A4 GLN 46 HG3 -0.06 -0.06 -0.20 -0.04 2.39 2.03 1ri0A4 GLN 46 HE21 -0.08 0.09 -0.25 -0.04 6.97 6.69 1ri0A4 GLN 46 HE22 -0.08 -0.02 -0.10 -0.04 7.69 7.44 1ri0A4 VAL 47 H -0.13 0.79 0.47 -0.55 8.24 8.82 1ri0A4 VAL 47 HA -0.11 0.20 0.94 -0.75 4.13 4.41 1ri0A4 VAL 47 HB -0.05 -0.07 -0.23 -0.04 2.12 1.74 1ri0A4 VAL 47 HG13 -0.56 -0.02 -0.29 -0.04 0.97 0.05 1ri0A4 VAL 47 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.63 1ri0A4 PHE 48 H -0.19 0.47 0.11 -0.55 8.34 8.17 1ri0A4 PHE 48 HA -0.45 0.19 1.06 -0.75 4.62 4.65 1ri0A4 PHE 48 HB2 -0.24 0.00 -0.17 -0.04 3.15 2.70 1ri0A4 PHE 48 HB3 -0.38 -0.09 0.08 -0.04 3.06 2.63 1ri0A4 PHE 48 HD2 -0.14 0.12 -0.14 -0.04 7.28 7.07 1ri0A4 PHE 48 HE2 -0.07 0.02 -0.24 -0.04 7.38 7.05 1ri0A4 PHE 48 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.10 1ri0A4 PHE 49 H -0.20 0.66 0.24 -0.55 8.34 8.48 1ri0A4 PHE 49 HA 0.10 0.06 0.70 -0.75 4.62 4.73 1ri0A4 PHE 49 HB2 -0.01 -0.18 0.06 -0.04 3.15 2.97 1ri0A4 PHE 49 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 1ri0A4 PHE 49 HD2 0.04 0.00 -0.26 -0.04 7.28 7.02 1ri0A4 PHE 49 HE2 -0.02 0.02 -0.38 -0.04 7.38 6.95 1ri0A4 PHE 49 HZ -0.17 -0.00 -0.26 -0.04 7.32 6.85 1ri0A4 PHE 50 H 0.31 0.49 0.34 -0.55 8.34 8.93 1ri0A4 PHE 50 HA 0.09 0.16 0.57 -0.75 4.62 4.68 1ri0A4 PHE 50 HB2 0.07 0.28 0.32 -0.04 3.15 3.77 1ri0A4 PHE 50 HB3 0.03 0.06 -0.05 -0.04 3.06 3.05 1ri0A4 PHE 50 HD2 -0.07 0.07 -0.08 -0.04 7.28 7.16 1ri0A4 PHE 50 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.17 1ri0A4 PHE 50 HZ -0.08 0.01 -0.01 -0.04 7.32 7.19 1ri0A4 GLY 51 H 0.48 0.17 0.11 -0.55 8.43 8.65 1ri0A4 GLY 51 HA2 0.33 0.07 0.41 -0.51 4.01 4.31 1ri0A4 GLY 51 HA3 0.64 0.03 0.34 -0.51 4.01 4.51 1ri0A4 THR 52 H 0.19 -0.04 -0.33 -0.55 8.28 7.55 1ri0A4 THR 52 HA 0.04 0.11 0.52 -0.75 4.39 4.31 1ri0A4 THR 52 HB -0.12 0.04 -0.02 -0.04 4.32 4.17 1ri0A4 THR 52 HG23 -0.31 -0.01 -0.08 -0.04 1.22 0.78 1ri0A4 HIS 53 H 0.29 -0.10 -0.64 -0.55 8.41 7.41 1ri0A4 HIS 53 HA 0.14 0.13 0.46 -0.75 4.63 4.61 1ri0A4 HIS 53 HB2 0.12 0.10 -0.29 -0.04 3.26 3.16 1ri0A4 HIS 53 HB3 0.10 0.06 0.30 -0.04 3.20 3.61 1ri0A4 HIS 53 HD2 -0.05 0.03 0.01 -0.04 6.97 6.92 1ri0A4 HIS 53 HE1 0.04 -0.04 0.03 -0.04 7.75 7.73 1ri0A4 GLU 54 H 0.35 0.04 0.03 -0.55 8.60 8.47 1ri0A4 GLU 54 HA 0.12 0.26 0.95 -0.75 4.29 4.87 1ri0A4 GLU 54 HB2 0.08 -0.11 -0.11 -0.04 2.09 1.90 1ri0A4 GLU 54 HB3 0.08 0.03 -0.01 -0.04 1.99 2.05 1ri0A4 GLU 54 HG2 0.05 0.22 -0.39 -0.04 2.34 2.18 1ri0A4 GLU 54 HG3 -0.03 -0.03 -0.16 -0.04 2.34 2.08 1ri0A4 THR 55 H -0.08 0.23 0.19 -0.55 8.28 8.06 1ri0A4 THR 55 HA -0.54 0.19 1.13 -0.75 4.39 4.42 1ri0A4 THR 55 HB -0.54 -0.03 0.09 -0.04 4.32 3.79 1ri0A4 THR 55 HG23 -0.47 0.02 -0.04 -0.04 1.22 0.69 1ri0A4 ALA 56 H -0.33 0.78 0.35 -0.55 8.40 8.65 1ri0A4 ALA 56 HA 0.06 0.14 0.61 -0.75 4.34 4.39 1ri0A4 ALA 56 HB3 0.13 0.00 -0.12 -0.04 1.41 1.38 1ri0A4 PHE 57 H -0.12 0.18 0.14 -0.55 8.34 7.99 1ri0A4 PHE 57 HA -0.01 0.24 1.09 -0.75 4.62 5.19 1ri0A4 PHE 57 HB2 0.03 0.03 0.00 -0.04 3.15 3.17 1ri0A4 PHE 57 HB3 -0.01 -0.01 0.00 -0.04 3.06 3.01 1ri0A4 PHE 57 HD2 0.02 -0.01 0.03 -0.04 7.28 7.28 1ri0A4 PHE 57 HE2 0.02 0.01 0.04 -0.04 7.38 7.41 1ri0A4 PHE 57 HZ 0.02 0.00 0.04 -0.04 7.32 7.34 1ri0A4 LEU 58 H 0.10 0.62 0.28 -0.55 8.37 8.83 1ri0A4 LEU 58 HA 0.05 0.13 0.76 -0.75 4.35 4.54 1ri0A4 LEU 58 HB2 0.07 0.02 -0.18 -0.04 1.64 1.51 1ri0A4 LEU 58 HB3 0.11 -0.07 0.05 -0.04 1.64 1.69 1ri0A4 LEU 58 HG -0.05 -0.10 -0.67 -0.04 1.64 0.77 1ri0A4 LEU 58 HD13 0.26 0.01 -0.21 -0.04 0.93 0.95 1ri0A4 LEU 58 HD23 -0.10 0.02 0.08 -0.04 0.89 0.86 1ri0A4 GLY 59 H 0.12 0.05 0.11 -0.55 8.43 8.17 1ri0A4 GLY 59 HA2 0.22 0.22 0.84 -0.51 4.01 4.79 1ri0A4 GLY 59 HA3 0.11 0.04 0.39 -0.51 4.01 4.04 1ri0A4 PRO 60 HA -0.14 0.19 0.54 -0.51 4.44 4.51 1ri0A4 PRO 60 HB2 -0.13 0.08 0.02 -0.04 2.28 2.22 1ri0A4 PRO 60 HB3 -0.44 0.09 0.10 -0.04 2.02 1.73 1ri0A4 PRO 60 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 1ri0A4 PRO 60 HG3 0.08 0.08 0.09 -0.04 2.03 2.25 1ri0A4 PRO 60 HD2 0.04 0.05 0.24 -0.04 3.68 3.98 1ri0A4 PRO 60 HD3 0.02 0.16 0.22 -0.04 3.65 4.00 1ri0A4 LYS 61 H 0.05 0.08 -0.03 -0.55 8.42 7.96 1ri0A4 LYS 61 HA 0.08 0.18 0.47 -0.75 4.32 4.29 1ri0A4 LYS 61 HB2 0.05 0.05 0.02 -0.04 1.87 1.96 1ri0A4 LYS 61 HB3 0.04 0.03 0.09 -0.04 1.79 1.91 1ri0A4 LYS 61 HG2 0.07 -0.26 0.06 -0.04 1.46 1.29 1ri0A4 LYS 61 HG3 0.05 0.06 -0.01 -0.04 1.46 1.53 1ri0A4 LYS 61 HD2 0.04 -0.00 0.09 -0.04 1.69 1.77 1ri0A4 LYS 61 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 1ri0A4 LYS 61 HE2 0.04 0.03 0.03 -0.04 2.99 3.05 1ri0A4 LYS 61 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1ri0A4 ASP 62 H 0.10 -0.08 -0.38 -0.55 8.40 7.49 1ri0A4 ASP 62 HA 0.09 0.20 0.59 -0.75 4.63 4.75 1ri0A4 ASP 62 HB2 0.11 -0.32 0.11 -0.04 2.71 2.57 1ri0A4 ASP 62 HB3 0.15 -0.02 0.12 -0.04 2.70 2.91 1ri0A4 LEU 63 H 0.14 0.19 -0.94 -0.55 8.37 7.22 1ri0A4 LEU 63 HA 0.29 0.25 0.92 -0.75 4.35 5.05 1ri0A4 LEU 63 HB2 0.07 -0.01 0.10 -0.04 1.64 1.76 1ri0A4 LEU 63 HB3 0.08 -0.05 -0.17 -0.04 1.64 1.46 1ri0A4 LEU 63 HG 0.19 -0.04 -0.37 -0.04 1.64 1.38 1ri0A4 LEU 63 HD13 0.25 -0.02 -0.27 -0.04 0.93 0.85 1ri0A4 LEU 63 HD23 0.21 0.01 -0.37 -0.04 0.89 0.70 1ri0A4 PHE 64 H 0.43 0.65 0.23 -0.55 8.34 9.10 1ri0A4 PHE 64 HA 0.06 0.24 0.98 -0.75 4.62 5.15 1ri0A4 PHE 64 HB2 0.43 0.03 -0.00 -0.04 3.15 3.56 1ri0A4 PHE 64 HB3 -0.03 -0.04 0.03 -0.04 3.06 2.98 1ri0A4 PHE 64 HD2 0.04 0.06 -0.04 -0.04 7.28 7.31 1ri0A4 PHE 64 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1ri0A4 PHE 64 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.25 1ri0A4 PRO 65 HA 0.03 0.16 0.57 -0.51 4.44 4.69 1ri0A4 PRO 65 HB2 -0.09 -0.20 0.11 -0.04 2.28 2.07 1ri0A4 PRO 65 HB3 -0.07 0.15 0.12 -0.04 2.02 2.17 1ri0A4 PRO 65 HG2 -0.38 -0.11 0.09 -0.04 2.03 1.60 1ri0A4 PRO 65 HG3 -0.24 0.19 0.10 -0.04 2.03 2.04 1ri0A4 PRO 65 HD2 -1.31 0.05 0.23 -0.04 3.68 2.61 1ri0A4 PRO 65 HD3 -0.36 0.34 0.27 -0.04 3.65 3.86 1ri0A4 TYR 66 H 0.16 0.18 0.22 -0.55 8.29 8.31 1ri0A4 TYR 66 HA -0.04 0.19 0.62 -0.75 4.56 4.58 1ri0A4 TYR 66 HB2 0.06 0.07 0.11 -0.04 3.06 3.26 1ri0A4 TYR 66 HB3 0.01 -0.03 0.20 -0.04 2.98 3.11 1ri0A4 TYR 66 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.03 1ri0A4 TYR 66 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1ri0A4 GLU 67 H 0.09 0.08 0.06 -0.55 8.60 8.29 1ri0A4 GLU 67 HA -0.18 0.15 0.33 -0.75 4.29 3.83 1ri0A4 GLU 67 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1ri0A4 GLU 67 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.91 1ri0A4 GLU 67 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 1ri0A4 GLU 67 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 1ri0A4 GLU 68 H -0.17 0.04 -0.28 -0.55 8.60 7.65 1ri0A4 GLU 68 HA -0.09 0.13 0.38 -0.75 4.29 3.95 1ri0A4 GLU 68 HB2 -0.51 -0.01 0.06 -0.04 2.09 1.59 1ri0A4 GLU 68 HB3 -0.32 0.04 -0.06 -0.04 1.99 1.61 1ri0A4 GLU 68 HG2 -0.24 0.05 0.02 -0.04 2.34 2.13 1ri0A4 GLU 68 HG3 -0.11 0.02 0.01 -0.04 2.34 2.23 1ri0A4 SER 69 H -0.11 0.28 -0.32 -0.55 8.46 7.76 1ri0A4 SER 69 HA 0.18 -0.08 0.34 -0.75 4.49 4.18 1ri0A4 SER 69 HB2 -0.08 -0.15 0.14 -0.04 3.95 3.81 1ri0A4 SER 69 HB3 -0.01 0.33 0.21 -0.04 3.93 4.43 1ri0A4 LYS 70 H -0.37 0.90 -0.14 -0.55 8.42 8.26 1ri0A4 LYS 70 HA -0.20 0.21 0.26 -0.75 4.32 3.83 1ri0A4 LYS 70 HB2 -0.36 -0.04 0.05 -0.04 1.87 1.48 1ri0A4 LYS 70 HB3 -1.01 -0.03 0.06 -0.04 1.79 0.77 1ri0A4 LYS 70 HG2 -0.79 -0.18 -0.10 -0.04 1.46 0.35 1ri0A4 LYS 70 HG3 -0.31 0.32 -0.17 -0.04 1.46 1.25 1ri0A4 LYS 70 HD2 -0.14 0.04 -0.11 -0.04 1.69 1.44 1ri0A4 LYS 70 HD3 -0.13 -0.07 -0.06 -0.04 1.68 1.38 1ri0A4 LYS 70 HE2 -0.10 0.08 -0.11 -0.04 2.99 2.82 1ri0A4 LYS 70 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1ri0A4 GLU 71 H -0.11 0.05 -1.06 -0.55 8.60 6.93 1ri0A4 GLU 71 HA -0.05 0.01 0.43 -0.75 4.29 3.92 1ri0A4 GLU 71 HB2 -0.06 0.06 0.26 -0.04 2.09 2.31 1ri0A4 GLU 71 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 1ri0A4 GLU 71 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 1ri0A4 GLU 71 HG3 -0.01 0.00 0.00 -0.04 2.34 2.30 1ri0A4 LYS 72 H 0.05 0.25 -0.08 -0.55 8.42 8.08 1ri0A4 LYS 72 HA 0.08 0.18 0.89 -0.75 4.32 4.71 1ri0A4 LYS 72 HB2 0.05 -0.01 0.01 -0.04 1.87 1.88 1ri0A4 LYS 72 HB3 0.09 -0.07 0.16 -0.04 1.79 1.93 1ri0A4 LYS 72 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1ri0A4 LYS 72 HG3 0.10 0.03 -0.30 -0.04 1.46 1.26 1ri0A4 LYS 72 HD2 0.04 0.04 0.04 -0.04 1.69 1.77 1ri0A4 LYS 72 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1ri0A4 LYS 72 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.79 1ri0A4 LYS 72 HE3 0.20 0.09 0.02 -0.04 2.99 3.26 1ri0A4 PHE 73 H 0.18 0.01 0.14 -0.55 8.34 8.11 1ri0A4 PHE 73 HA -0.04 0.24 0.88 -0.75 4.62 4.95 1ri0A4 PHE 73 HB2 -0.02 -0.06 0.07 -0.04 3.15 3.10 1ri0A4 PHE 73 HB3 -0.03 -0.19 0.13 -0.04 3.06 2.93 1ri0A4 PHE 73 HD2 -0.02 0.14 -0.12 -0.04 7.28 7.25 1ri0A4 PHE 73 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1ri0A4 PHE 73 HZ -0.01 -0.03 0.00 -0.04 7.32 7.24 1ri0A4 GLY 74 H 0.16 -0.00 0.17 -0.55 8.43 8.22 1ri0A4 GLY 74 HA2 -0.07 -0.05 0.29 -0.51 4.01 3.68 1ri0A4 GLY 74 HA3 -0.13 -0.03 0.19 -0.51 4.01 3.53 1ri0A4 LYS 75 H 0.08 0.01 -0.32 -0.55 8.42 7.65 1ri0A4 LYS 75 HA 0.01 0.24 0.86 -0.75 4.32 4.67 1ri0A4 LYS 75 HB2 -0.11 0.01 0.01 -0.04 1.87 1.74 1ri0A4 LYS 75 HB3 -0.14 0.14 -0.20 -0.04 1.79 1.55 1ri0A4 LYS 75 HG2 -0.08 -0.15 0.04 -0.04 1.46 1.23 1ri0A4 LYS 75 HG3 -0.21 -0.03 0.04 -0.04 1.46 1.22 1ri0A4 LYS 75 HD2 -0.48 0.22 -0.08 -0.04 1.69 1.31 1ri0A4 LYS 75 HD3 -1.69 -0.04 0.01 -0.04 1.68 -0.08 1ri0A4 LYS 75 HE2 -0.36 -0.06 -0.01 -0.04 2.99 2.52 1ri0A4 LYS 75 HE3 -0.26 0.02 -0.03 -0.04 2.99 2.68 1ri0A4 PRO 76 HA 0.19 0.04 0.48 -0.51 4.44 4.65 1ri0A4 PRO 76 HB2 0.37 0.05 -0.01 -0.04 2.28 2.65 1ri0A4 PRO 76 HB3 0.28 -0.17 0.11 -0.04 2.02 2.20 1ri0A4 PRO 76 HG2 -0.13 0.02 -0.01 -0.04 2.03 1.88 1ri0A4 PRO 76 HG3 0.11 0.01 -0.04 -0.04 2.03 2.08 1ri0A4 PRO 76 HD2 0.39 0.10 0.09 -0.04 3.68 4.22 1ri0A4 PRO 76 HD3 -0.13 0.17 -0.26 -0.04 3.65 3.39 1ri0A4 ASN 77 H 0.31 0.06 0.11 -0.55 8.53 8.46 1ri0A4 ASN 77 HA 0.14 0.05 0.33 -0.75 4.76 4.53 1ri0A4 ASN 77 HB2 0.44 -0.04 0.10 -0.04 2.88 3.34 1ri0A4 ASN 77 HB3 0.20 0.04 -0.01 -0.04 2.79 2.97 1ri0A4 ASN 77 HD21 0.10 0.01 0.03 -0.04 7.03 7.13 1ri0A4 ASN 77 HD22 0.11 0.03 0.02 -0.04 7.74 7.87 1ri0A4 LYS 78 H -0.06 0.14 0.18 -0.55 8.42 8.13 1ri0A4 LYS 78 HA -0.79 0.06 0.50 -0.75 4.32 3.33 1ri0A4 LYS 78 HB2 -0.25 0.01 0.20 -0.04 1.87 1.78 1ri0A4 LYS 78 HB3 -0.24 -0.03 0.17 -0.04 1.79 1.65 1ri0A4 LYS 78 HG2 -1.80 0.06 -0.00 -0.04 1.46 -0.32 1ri0A4 LYS 78 HG3 -0.52 0.02 0.03 -0.04 1.46 0.95 1ri0A4 LYS 78 HD2 -0.29 -0.03 -0.01 -0.04 1.69 1.33 1ri0A4 LYS 78 HD3 -0.68 -0.05 -0.04 -0.04 1.68 0.87 1ri0A4 LYS 78 HE2 -0.37 0.05 -0.02 -0.04 2.99 2.61 1ri0A4 LYS 78 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1ri0A4 ARG 79 H 0.53 0.32 0.28 -0.55 8.46 9.03 1ri0A4 ARG 79 HA 0.18 0.27 0.80 -0.75 4.34 4.84 1ri0A4 ARG 79 HB2 0.71 0.06 0.07 -0.04 1.90 2.70 1ri0A4 ARG 79 HB3 0.28 -0.20 0.19 -0.04 1.80 2.02 1ri0A4 ARG 79 HG2 0.28 -0.00 -0.32 -0.04 1.67 1.58 1ri0A4 ARG 79 HG3 0.26 0.05 -0.03 -0.04 1.67 1.90 1ri0A4 ARG 79 HD2 0.11 -0.03 0.04 -0.04 3.22 3.31 1ri0A4 ARG 79 HD3 0.12 0.03 0.04 -0.04 3.22 3.37 1ri0A4 LYS 80 H 0.18 0.21 0.18 -0.55 8.42 8.44 1ri0A4 LYS 80 HA 0.14 0.14 0.51 -0.75 4.32 4.36 1ri0A4 LYS 80 HB2 0.11 -0.00 0.18 -0.04 1.87 2.12 1ri0A4 LYS 80 HB3 0.10 0.07 0.02 -0.04 1.79 1.95 1ri0A4 LYS 80 HG2 0.06 0.02 0.07 -0.04 1.46 1.57 1ri0A4 LYS 80 HG3 0.07 0.01 0.06 -0.04 1.46 1.56 1ri0A4 LYS 80 HD2 0.05 0.02 0.03 -0.04 1.69 1.74 1ri0A4 LYS 80 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1ri0A4 LYS 80 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 1ri0A4 LYS 80 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1ri0A4 GLY 81 H 0.29 0.12 -0.04 -0.55 8.43 8.26 1ri0A4 GLY 81 HA2 0.28 0.17 0.34 -0.51 4.01 4.29 1ri0A4 GLY 81 HA3 0.33 0.10 0.22 -0.51 4.01 4.16 1ri0A4 PHE 82 H 0.64 0.11 -0.96 -0.55 8.34 7.58 1ri0A4 PHE 82 HA -0.16 0.12 0.59 -0.75 4.62 4.41 1ri0A4 PHE 82 HB2 0.16 -0.16 0.15 -0.04 3.15 3.27 1ri0A4 PHE 82 HB3 0.08 0.30 0.16 -0.04 3.06 3.56 1ri0A4 PHE 82 HD2 -0.34 0.12 -0.38 -0.04 7.28 6.64 1ri0A4 PHE 82 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.10 1ri0A4 PHE 82 HZ -0.09 0.05 -0.01 -0.04 7.32 7.23 1ri0A4 SER 83 H 0.33 0.38 0.04 -0.55 8.46 8.67 1ri0A4 SER 83 HA 0.37 0.10 0.46 -0.75 4.49 4.66 1ri0A4 SER 83 HB2 0.12 0.07 0.20 -0.04 3.95 4.30 1ri0A4 SER 83 HB3 0.05 0.04 0.01 -0.04 3.93 3.98 1ri0A4 GLU 84 H 0.19 0.49 0.03 -0.55 8.60 8.77 1ri0A4 GLU 84 HA 0.14 0.10 0.40 -0.75 4.29 4.18 1ri0A4 GLU 84 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 1ri0A4 GLU 84 HB3 0.09 0.00 0.10 -0.04 1.99 2.15 1ri0A4 GLU 84 HG2 0.21 -0.07 -0.06 -0.04 2.34 2.38 1ri0A4 GLU 84 HG3 0.15 0.06 -0.34 -0.04 2.34 2.17 1ri0A4 GLY 85 H 0.26 0.01 -1.06 -0.55 8.43 7.10 1ri0A4 GLY 85 HA2 0.21 0.13 0.53 -0.51 4.01 4.37 1ri0A4 GLY 85 HA3 0.27 0.24 0.43 -0.51 4.01 4.45 1ri0A4 LEU 86 H 0.05 0.77 0.15 -0.55 8.37 8.79 1ri0A4 LEU 86 HA -0.14 0.01 0.45 -0.75 4.35 3.92 1ri0A4 LEU 86 HB2 -0.13 -0.03 0.17 -0.04 1.64 1.61 1ri0A4 LEU 86 HB3 0.13 0.20 0.23 -0.04 1.64 2.16 1ri0A4 LEU 86 HG 0.04 0.01 0.02 -0.04 1.64 1.67 1ri0A4 LEU 86 HD13 -0.09 0.02 -0.24 -0.04 0.93 0.57 1ri0A4 LEU 86 HD23 -0.20 -0.02 0.08 -0.04 0.89 0.70 1ri0A4 TRP 87 H 0.31 0.29 -0.63 -0.55 7.97 7.39 1ri0A4 TRP 87 HA -0.06 0.06 0.60 -0.75 4.62 4.47 1ri0A4 TRP 87 HB2 0.01 0.32 0.12 -0.04 3.23 3.64 1ri0A4 TRP 87 HB3 -0.01 0.06 -0.07 -0.04 3.23 3.17 1ri0A4 TRP 87 HD1 -0.03 0.05 0.01 -0.04 7.22 7.21 1ri0A4 TRP 87 HE1 -0.02 -0.00 -0.02 -0.04 10.20 10.12 1ri0A4 TRP 87 HE3 0.03 0.11 0.00 -0.04 7.59 7.69 1ri0A4 TRP 87 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1ri0A4 TRP 87 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.08 1ri0A4 TRP 87 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1ri0A4 GLU 88 H 0.10 0.16 -0.56 -0.55 8.60 7.75 1ri0A4 GLU 88 HA 0.01 0.14 0.37 -0.75 4.29 4.05 1ri0A4 GLU 88 HB2 0.09 0.01 0.39 -0.04 2.09 2.53 1ri0A4 GLU 88 HB3 0.01 -0.10 -0.06 -0.04 1.99 1.79 1ri0A4 GLU 88 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 1ri0A4 GLU 88 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 1ri0A4 ILE 89 H -0.22 0.16 -0.48 -0.55 8.25 7.16 1ri0A4 ILE 89 HA -0.93 0.16 0.77 -0.75 4.18 3.43 1ri0A4 ILE 89 HB -1.74 -0.03 -0.01 -0.04 1.89 0.07 1ri0A4 ILE 89 HG12 -0.75 -0.01 -0.04 -0.04 1.49 0.64 1ri0A4 ILE 89 HG13 -0.42 -0.05 -0.09 -0.04 1.21 0.60 1ri0A4 ILE 89 HG23 -0.25 0.08 0.07 -0.04 0.93 0.80 1ri0A4 ILE 89 HD13 -0.26 0.01 -0.22 -0.04 0.88 0.37 1ri0A4 GLU 90 H -0.29 0.36 -0.05 -0.55 8.60 8.08 1ri0A4 GLU 90 HA -0.26 0.06 0.56 -0.75 4.29 3.89 1ri0A4 GLU 90 HB2 -0.47 0.25 0.26 -0.04 2.09 2.08 1ri0A4 GLU 90 HB3 -0.47 -0.04 0.04 -0.04 1.99 1.48 1ri0A4 GLU 90 HG2 -0.26 -0.07 0.02 -0.04 2.34 1.99 1ri0A4 GLU 90 HG3 -0.33 -0.01 0.06 -0.04 2.34 2.02 1ri0A4 ASN 91 H -0.16 0.38 -0.44 -0.55 8.53 7.76 1ri0A4 ASN 91 HA -0.07 0.14 0.85 -0.75 4.76 4.92 1ri0A4 ASN 91 HB2 0.28 0.12 0.21 -0.04 2.88 3.44 1ri0A4 ASN 91 HB3 0.15 -0.06 0.08 -0.04 2.79 2.92 1ri0A4 ASN 91 HD21 -0.10 -0.05 -0.07 -0.04 7.03 6.77 1ri0A4 ASN 91 HD22 0.18 -0.01 -0.02 -0.04 7.74 7.85 1ri0A4 ASN 92 H -0.11 0.11 -0.32 -0.55 8.53 7.67 1ri0A4 ASN 92 HA -0.07 0.27 0.41 -0.75 4.76 4.61 1ri0A4 ASN 92 HB2 -0.05 -0.16 -0.14 -0.04 2.88 2.48 1ri0A4 ASN 92 HB3 -0.13 0.15 0.06 -0.04 2.79 2.82 1ri0A4 ASN 92 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.90 1ri0A4 ASN 92 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1ri0A4 PRO 93 HA 0.00 0.14 0.53 -0.51 4.44 4.60 1ri0A4 PRO 93 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1ri0A4 PRO 93 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1ri0A4 PRO 93 HG2 -0.00 0.00 0.10 -0.04 2.03 2.08 1ri0A4 PRO 93 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1ri0A4 PRO 93 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 1ri0A4 PRO 93 HD3 -0.03 0.27 0.28 -0.04 3.65 4.14 1ri0A4 THR 94 H -0.01 0.16 -0.14 -0.55 8.28 7.74 1ri0A4 THR 94 HA -0.00 0.18 0.63 -0.75 4.39 4.45 1ri0A4 THR 94 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1ri0A4 THR 94 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1ri0A4 VAL 95 H -0.02 0.23 -0.20 -0.55 8.24 7.71 1ri0A4 VAL 95 HA -0.00 0.02 0.33 -0.75 4.13 3.73 1ri0A4 VAL 95 HB -0.04 0.06 0.01 -0.04 2.12 2.11 1ri0A4 VAL 95 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 1ri0A4 VAL 95 HG23 -0.02 -0.04 -0.30 -0.04 0.95 0.55 1ri0A4 LYS 96 H 0.02 0.18 0.30 -0.55 8.42 8.37 1ri0A4 LYS 96 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1ri0A4 LYS 96 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1ri0A4 LYS 96 HB3 0.02 0.05 0.14 -0.04 1.79 1.97 1ri0A4 LYS 96 HG2 0.02 0.04 0.12 -0.04 1.46 1.60 1ri0A4 LYS 96 HG3 0.01 -0.11 0.09 -0.04 1.46 1.40 1ri0A4 LYS 96 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1ri0A4 LYS 96 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1ri0A4 LYS 96 HE2 -0.11 0.00 -0.03 -0.04 2.99 2.81 1ri0A4 LYS 96 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 1ri0A4 ALA 97 H 0.01 0.08 -0.26 -0.55 8.40 7.68 1ri0A4 ALA 97 HA 0.00 0.11 0.63 -0.75 4.34 4.33 1ri0A4 ALA 97 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1ri0A4 SER 98 H -0.01 0.14 -0.02 -0.55 8.46 8.03 1ri0A4 SER 98 HA -0.01 0.06 0.38 -0.75 4.49 4.16 1ri0A4 SER 98 HB2 -0.03 0.05 0.06 -0.04 3.95 3.98 1ri0A4 SER 98 HB3 -0.04 0.03 -0.14 -0.04 3.93 3.74 1ri0A4 GLY 99 H -0.01 0.06 0.13 -0.55 8.43 8.05 1ri0A4 GLY 99 HA2 0.04 0.14 0.49 -0.51 4.01 4.18 1ri0A4 GLY 99 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 1ri0A4 TYR 100 H 0.01 0.02 0.00 -0.55 8.29 7.78 1ri0A4 TYR 100 HA -0.01 0.28 0.60 -0.75 4.56 4.69 1ri0A4 TYR 100 HB2 -0.00 0.07 -0.01 -0.04 3.06 3.07 1ri0A4 TYR 100 HB3 -0.01 -0.03 -0.09 -0.04 2.98 2.81 1ri0A4 TYR 100 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1ri0A4 TYR 100 HE2 -0.01 0.00 0.01 -0.04 6.85 6.80