============================================================================= 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 -6.223 1.543 7.465 -99.200 -91.000 PHE 17 1.000 6.064 -3.925 2.746 -99.200 -91.000 TYR 23 0.840 2.708 -9.242 -5.765 -99.200 -91.000 HIS 25 0.900 2.966 -7.382 4.044 -99.200 -91.000 TRP 26 1.040 5.718 -5.780 -4.649 -99.200 -91.000 TRP6 26 1.020 7.325 -7.424 -4.172 -99.200 -91.000 TYR 45 0.840 -10.789 0.392 4.105 -99.200 -91.000 PHE 48 1.000 -5.044 2.178 -7.569 -99.200 -91.000 PHE 49 1.000 -0.986 -5.414 -3.766 -99.200 -91.000 PHE 50 1.000 2.435 3.442 -4.959 -99.200 -91.000 HIS 53 0.900 1.213 2.116 -11.436 -99.200 -91.000 PHE 57 1.000 -12.371 -6.005 -5.594 -99.200 -91.000 PHE 64 1.000 1.896 -6.427 10.360 -99.200 -91.000 TYR 66 0.840 8.870 2.084 9.032 -99.200 -91.000 PHE 73 1.000 12.564 -11.157 9.558 -99.200 -91.000 PHE 82 1.000 11.396 -5.100 -1.767 -99.200 -91.000 TRP 87 1.040 14.137 4.543 -5.738 -99.200 -91.000 TRP6 87 1.020 15.551 3.273 -4.360 -99.200 -91.000 TYR 100 0.840 6.732 21.605 -5.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri0A3 MET 1 H -0.02 0.00 0.00 -0.55 8.47 7.90 1ri0A3 MET 1 HA -0.03 -0.08 0.21 -0.75 4.52 3.87 1ri0A3 MET 1 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.11 1ri0A3 MET 1 HB3 -0.03 -0.01 -0.13 -0.04 2.03 1.82 1ri0A3 MET 1 HG2 -0.02 -0.01 -0.01 -0.04 2.63 2.55 1ri0A3 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.52 1ri0A3 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 1ri0A3 SER 2 H -0.04 0.24 0.12 -0.55 8.46 8.24 1ri0A3 SER 2 HA -0.06 0.16 0.84 -0.75 4.49 4.67 1ri0A3 SER 2 HB2 -0.09 0.07 0.05 -0.04 3.95 3.94 1ri0A3 SER 2 HB3 -0.07 0.05 -0.05 -0.04 3.93 3.81 1ri0A3 ARG 3 H -0.08 0.12 0.12 -0.55 8.46 8.07 1ri0A3 ARG 3 HA -0.05 0.05 0.36 -0.75 4.34 3.94 1ri0A3 ARG 3 HB2 -0.05 0.03 0.06 -0.04 1.90 1.89 1ri0A3 ARG 3 HB3 -0.06 0.03 0.11 -0.04 1.80 1.84 1ri0A3 ARG 3 HG2 -0.10 -0.07 -0.00 -0.04 1.67 1.45 1ri0A3 ARG 3 HG3 -0.08 0.01 -0.21 -0.04 1.67 1.34 1ri0A3 ARG 3 HD2 -0.08 0.03 0.04 -0.04 3.22 3.17 1ri0A3 ARG 3 HD3 -0.12 0.00 0.04 -0.04 3.22 3.11 1ri0A3 SER 4 H -0.04 0.13 0.17 -0.55 8.46 8.17 1ri0A3 SER 4 HA -0.04 0.19 0.97 -0.75 4.49 4.85 1ri0A3 SER 4 HB2 -0.03 -0.05 0.18 -0.04 3.95 4.01 1ri0A3 SER 4 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1ri0A3 ASN 5 H -0.04 0.18 0.16 -0.55 8.53 8.28 1ri0A3 ASN 5 HA -0.02 0.18 0.87 -0.75 4.76 5.03 1ri0A3 ASN 5 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.89 1ri0A3 ASN 5 HB3 -0.07 0.01 0.02 -0.04 2.79 2.70 1ri0A3 ASN 5 HD21 0.00 0.18 -0.08 -0.04 7.03 7.09 1ri0A3 ASN 5 HD22 0.01 -0.13 -0.00 -0.04 7.74 7.58 1ri0A3 ARG 6 H 0.01 0.09 0.12 -0.55 8.46 8.13 1ri0A3 ARG 6 HA 0.01 0.13 0.46 -0.75 4.34 4.19 1ri0A3 ARG 6 HB2 0.04 -0.26 0.20 -0.04 1.90 1.84 1ri0A3 ARG 6 HB3 0.03 0.07 0.15 -0.04 1.80 2.01 1ri0A3 ARG 6 HG2 0.05 -0.04 -0.51 -0.04 1.67 1.13 1ri0A3 ARG 6 HG3 0.09 -0.11 -0.60 -0.04 1.67 1.00 1ri0A3 ARG 6 HD2 0.12 -0.05 -0.01 -0.04 3.22 3.25 1ri0A3 ARG 6 HD3 0.05 -0.00 0.10 -0.04 3.22 3.33 1ri0A3 GLN 7 H 0.03 -0.06 0.19 -0.55 8.47 8.08 1ri0A3 GLN 7 HA 0.02 0.27 0.96 -0.75 4.36 4.86 1ri0A3 GLN 7 HB2 0.01 0.03 0.02 -0.04 2.15 2.16 1ri0A3 GLN 7 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 1ri0A3 GLN 7 HG2 0.02 -0.26 0.18 -0.04 2.40 2.30 1ri0A3 GLN 7 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 1ri0A3 GLN 7 HE21 0.01 0.07 0.01 -0.04 6.97 7.01 1ri0A3 GLN 7 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1ri0A3 LYS 8 H 0.04 -0.22 0.19 -0.55 8.42 7.88 1ri0A3 LYS 8 HA 0.02 0.22 0.74 -0.75 4.32 4.55 1ri0A3 LYS 8 HB2 0.03 0.04 0.02 -0.04 1.87 1.92 1ri0A3 LYS 8 HB3 0.00 0.10 -0.07 -0.04 1.79 1.78 1ri0A3 LYS 8 HG2 0.04 -0.25 0.16 -0.04 1.46 1.37 1ri0A3 LYS 8 HG3 0.03 0.06 -0.01 -0.04 1.46 1.50 1ri0A3 LYS 8 HD2 0.01 0.02 -0.23 -0.04 1.69 1.44 1ri0A3 LYS 8 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.65 1ri0A3 LYS 8 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1ri0A3 LYS 8 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1ri0A3 GLU 9 H 0.06 -0.09 0.17 -0.55 8.60 8.19 1ri0A3 GLU 9 HA 0.12 0.09 0.41 -0.75 4.29 4.16 1ri0A3 GLU 9 HB2 0.04 0.08 0.04 -0.04 2.09 2.21 1ri0A3 GLU 9 HB3 0.04 0.03 0.14 -0.04 1.99 2.17 1ri0A3 GLU 9 HG2 0.04 -0.30 0.23 -0.04 2.34 2.27 1ri0A3 GLU 9 HG3 0.04 0.05 0.20 -0.04 2.34 2.60 1ri0A3 TYR 10 H 0.37 0.26 0.32 -0.55 8.29 8.68 1ri0A3 TYR 10 HA 0.04 0.12 0.92 -0.75 4.56 4.89 1ri0A3 TYR 10 HB2 0.07 -0.01 -0.08 -0.04 3.06 3.01 1ri0A3 TYR 10 HB3 0.05 0.12 -0.10 -0.04 2.98 3.02 1ri0A3 TYR 10 HD2 0.10 0.05 -0.01 -0.04 7.15 7.24 1ri0A3 TYR 10 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.91 1ri0A3 LYS 11 H 0.01 0.25 0.11 -0.55 8.42 8.24 1ri0A3 LYS 11 HA -0.26 0.17 0.74 -0.75 4.32 4.21 1ri0A3 LYS 11 HB2 -0.05 -0.00 -0.12 -0.04 1.87 1.66 1ri0A3 LYS 11 HB3 -0.06 0.03 0.07 -0.04 1.79 1.79 1ri0A3 LYS 11 HG2 -0.12 0.01 0.12 -0.04 1.46 1.42 1ri0A3 LYS 11 HG3 -0.11 0.02 -0.19 -0.04 1.46 1.14 1ri0A3 LYS 11 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1ri0A3 LYS 11 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1ri0A3 LYS 11 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1ri0A3 LYS 11 HE3 -0.06 -0.12 0.07 -0.04 2.99 2.84 1ri0A3 CYS 12 H -0.09 0.10 0.08 -0.55 8.50 8.05 1ri0A3 CYS 12 HA -0.06 0.06 0.22 -0.75 4.58 4.05 1ri0A3 CYS 12 HB2 -0.06 0.06 0.06 -0.04 2.97 2.98 1ri0A3 CYS 12 HB3 -0.09 -0.04 0.11 -0.04 2.97 2.91 1ri0A3 GLY 13 H -0.01 0.30 0.21 -0.55 8.43 8.38 1ri0A3 GLY 13 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1ri0A3 GLY 13 HA3 -0.01 0.12 0.65 -0.51 4.01 4.27 1ri0A3 ASP 14 H 0.04 0.34 -0.10 -0.55 8.40 8.14 1ri0A3 ASP 14 HA 0.05 0.11 0.70 -0.75 4.63 4.74 1ri0A3 ASP 14 HB2 0.10 -0.11 0.13 -0.04 2.71 2.79 1ri0A3 ASP 14 HB3 0.15 0.04 0.08 -0.04 2.70 2.93 1ri0A3 LEU 15 H 0.04 0.19 0.21 -0.55 8.37 8.27 1ri0A3 LEU 15 HA 0.11 0.10 0.99 -0.75 4.35 4.79 1ri0A3 LEU 15 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 1ri0A3 LEU 15 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1ri0A3 LEU 15 HG -0.14 0.01 -0.10 -0.04 1.64 1.37 1ri0A3 LEU 15 HD13 -0.16 -0.00 -0.29 -0.04 0.93 0.44 1ri0A3 LEU 15 HD23 0.15 0.00 -0.23 -0.04 0.89 0.77 1ri0A3 VAL 16 H 0.09 0.61 0.32 -0.55 8.24 8.71 1ri0A3 VAL 16 HA 0.05 0.08 0.67 -0.75 4.13 4.17 1ri0A3 VAL 16 HB 0.14 0.14 0.06 -0.04 2.12 2.42 1ri0A3 VAL 16 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 1ri0A3 VAL 16 HG23 0.15 0.02 -0.26 -0.04 0.95 0.81 1ri0A3 PHE 17 H 0.30 0.45 0.25 -0.55 8.34 8.79 1ri0A3 PHE 17 HA 0.12 0.10 0.84 -0.75 4.62 4.92 1ri0A3 PHE 17 HB2 0.15 0.05 0.13 -0.04 3.15 3.44 1ri0A3 PHE 17 HB3 0.37 -0.06 -0.00 -0.04 3.06 3.34 1ri0A3 PHE 17 HD2 0.16 0.07 -0.16 -0.04 7.28 7.31 1ri0A3 PHE 17 HE2 -0.05 0.16 -0.23 -0.04 7.38 7.22 1ri0A3 PHE 17 HZ -0.17 0.01 -0.02 -0.04 7.32 7.09 1ri0A3 ALA 18 H 0.25 0.71 0.47 -0.55 8.40 9.28 1ri0A3 ALA 18 HA 0.10 0.43 1.19 -0.75 4.34 5.30 1ri0A3 ALA 18 HB3 0.11 -0.02 -0.08 -0.04 1.41 1.37 1ri0A3 LYS 19 H -0.15 0.58 0.29 -0.55 8.42 8.59 1ri0A3 LYS 19 HA 0.14 0.16 0.82 -0.75 4.32 4.69 1ri0A3 LYS 19 HB2 -0.06 0.06 -0.02 -0.04 1.87 1.81 1ri0A3 LYS 19 HB3 -1.12 -0.09 -0.10 -0.04 1.79 0.44 1ri0A3 LYS 19 HG2 -0.04 0.00 -0.30 -0.04 1.46 1.08 1ri0A3 LYS 19 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.25 1ri0A3 LYS 19 HD2 -0.75 -0.03 -0.02 -0.04 1.69 0.85 1ri0A3 LYS 19 HD3 -0.07 0.01 0.13 -0.04 1.68 1.71 1ri0A3 LYS 19 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1ri0A3 LYS 19 HE3 0.13 -0.07 -0.07 -0.04 2.99 2.94 1ri0A3 MET 20 H 0.28 0.41 0.08 -0.55 8.47 8.69 1ri0A3 MET 20 HA 0.09 0.19 0.92 -0.75 4.52 4.96 1ri0A3 MET 20 HB2 0.11 -0.00 -0.22 -0.04 2.15 2.00 1ri0A3 MET 20 HB3 0.07 0.01 -0.10 -0.04 2.03 1.97 1ri0A3 MET 20 HG2 -0.07 0.08 0.00 -0.04 2.63 2.60 1ri0A3 MET 20 HG3 0.00 -0.12 0.16 -0.04 2.56 2.57 1ri0A3 MET 20 HE3 -0.36 0.01 -0.07 -0.04 2.10 1.64 1ri0A3 LYS 21 H 0.03 0.14 0.13 -0.55 8.42 8.17 1ri0A3 LYS 21 HA 0.04 0.04 0.44 -0.75 4.32 4.08 1ri0A3 LYS 21 HB2 0.02 0.01 0.17 -0.04 1.87 2.02 1ri0A3 LYS 21 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1ri0A3 LYS 21 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 1ri0A3 LYS 21 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1ri0A3 LYS 21 HD2 0.01 0.03 -0.15 -0.04 1.69 1.54 1ri0A3 LYS 21 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1ri0A3 LYS 21 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1ri0A3 LYS 21 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1ri0A3 GLY 22 H 0.03 0.14 0.17 -0.55 8.43 8.23 1ri0A3 GLY 22 HA2 0.02 -0.02 0.35 -0.51 4.01 3.86 1ri0A3 GLY 22 HA3 0.03 0.12 0.57 -0.51 4.01 4.22 1ri0A3 TYR 23 H 0.14 0.40 -0.79 -0.55 8.29 7.50 1ri0A3 TYR 23 HA -0.09 0.18 0.90 -0.75 4.56 4.80 1ri0A3 TYR 23 HB2 -0.05 0.01 -0.17 -0.04 3.06 2.81 1ri0A3 TYR 23 HB3 0.07 -0.17 -0.01 -0.04 2.98 2.82 1ri0A3 TYR 23 HD2 0.07 0.01 -0.10 -0.04 7.15 7.08 1ri0A3 TYR 23 HE2 -0.25 -0.05 -0.05 -0.04 6.85 6.46 1ri0A3 PRO 24 HA 0.08 0.07 0.52 -0.51 4.44 4.61 1ri0A3 PRO 24 HB2 0.34 0.06 0.01 -0.04 2.28 2.65 1ri0A3 PRO 24 HB3 0.08 -0.00 0.10 -0.04 2.02 2.15 1ri0A3 PRO 24 HG2 -0.15 0.04 0.02 -0.04 2.03 1.90 1ri0A3 PRO 24 HG3 -0.09 0.02 0.06 -0.04 2.03 1.99 1ri0A3 PRO 24 HD2 -1.33 0.06 0.17 -0.04 3.68 2.55 1ri0A3 PRO 24 HD3 -0.33 0.26 0.23 -0.04 3.65 3.76 1ri0A3 HIS 25 H 0.21 0.05 0.11 -0.55 8.41 8.24 1ri0A3 HIS 25 HA 0.21 0.05 0.20 -0.75 4.63 4.33 1ri0A3 HIS 25 HB2 -0.18 -0.08 0.09 -0.04 3.26 3.05 1ri0A3 HIS 25 HB3 -0.72 0.06 -0.08 -0.04 3.20 2.40 1ri0A3 HIS 25 HD2 -0.13 -0.03 -0.05 -0.04 6.97 6.71 1ri0A3 HIS 25 HE1 0.22 0.24 -0.21 -0.04 7.75 7.96 1ri0A3 TRP 26 H 0.40 0.76 0.39 -0.55 7.97 8.98 1ri0A3 TRP 26 HA 0.28 0.19 0.95 -0.75 4.62 5.29 1ri0A3 TRP 26 HB2 0.36 0.13 0.06 -0.04 3.23 3.74 1ri0A3 TRP 26 HB3 -0.01 -0.12 -0.05 -0.04 3.23 3.01 1ri0A3 TRP 26 HD1 0.25 -0.21 0.06 -0.04 7.22 7.27 1ri0A3 TRP 26 HE1 0.19 0.12 -0.23 -0.04 10.20 10.24 1ri0A3 TRP 26 HE3 0.05 0.24 -0.71 -0.04 7.59 7.13 1ri0A3 TRP 26 HZ2 0.21 -0.33 -0.28 -0.04 7.44 7.00 1ri0A3 TRP 26 HZ3 0.11 -0.08 -0.07 -0.04 7.13 7.05 1ri0A3 TRP 26 HH2 0.18 -0.13 -0.02 -0.04 7.19 7.18 1ri0A3 PRO 27 HA -0.37 0.16 0.65 -0.51 4.44 4.37 1ri0A3 PRO 27 HB2 -0.30 0.02 0.08 -0.04 2.28 2.04 1ri0A3 PRO 27 HB3 -0.62 0.08 0.07 -0.04 2.02 1.51 1ri0A3 PRO 27 HG2 -0.29 -0.06 0.01 -0.04 2.03 1.65 1ri0A3 PRO 27 HG3 -0.68 0.09 0.09 -0.04 2.03 1.48 1ri0A3 PRO 27 HD2 -0.47 -0.02 0.23 -0.04 3.68 3.38 1ri0A3 PRO 27 HD3 -0.92 0.23 0.25 -0.04 3.65 3.17 1ri0A3 ALA 28 H -0.03 0.44 0.54 -0.55 8.40 8.81 1ri0A3 ALA 28 HA 0.18 0.12 1.14 -0.75 4.34 5.02 1ri0A3 ALA 28 HB3 -0.21 -0.01 -0.19 -0.04 1.41 0.97 1ri0A3 ARG 29 H 0.20 0.73 0.35 -0.55 8.46 9.18 1ri0A3 ARG 29 HA 0.18 0.08 0.92 -0.75 4.34 4.77 1ri0A3 ARG 29 HB2 0.27 0.02 0.09 -0.04 1.90 2.24 1ri0A3 ARG 29 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.79 1ri0A3 ARG 29 HG2 0.09 -0.01 -0.09 -0.04 1.67 1.61 1ri0A3 ARG 29 HG3 0.17 -0.04 -0.15 -0.04 1.67 1.61 1ri0A3 ARG 29 HD2 0.34 0.01 -0.06 -0.04 3.22 3.47 1ri0A3 ARG 29 HD3 0.15 -0.00 -0.03 -0.04 3.22 3.30 1ri0A3 ILE 30 H 0.13 0.64 0.29 -0.55 8.25 8.76 1ri0A3 ILE 30 HA 0.17 0.16 0.71 -0.75 4.18 4.47 1ri0A3 ILE 30 HB 0.23 0.19 0.05 -0.04 1.89 2.33 1ri0A3 ILE 30 HG12 0.44 0.03 -0.13 -0.04 1.49 1.79 1ri0A3 ILE 30 HG13 0.51 -0.02 -0.20 -0.04 1.21 1.46 1ri0A3 ILE 30 HG23 0.02 -0.10 -0.44 -0.04 0.93 0.37 1ri0A3 ILE 30 HD13 0.03 0.02 -0.03 -0.04 0.88 0.87 1ri0A3 ASP 31 H -0.01 0.62 0.35 -0.55 8.40 8.81 1ri0A3 ASP 31 HA -0.07 -0.01 0.66 -0.75 4.63 4.45 1ri0A3 ASP 31 HB2 0.14 0.01 -0.45 -0.04 2.71 2.36 1ri0A3 ASP 31 HB3 0.05 0.05 -0.15 -0.04 2.70 2.61 1ri0A3 GLU 32 H -0.10 0.13 0.17 -0.55 8.60 8.25 1ri0A3 GLU 32 HA -0.31 0.13 0.94 -0.75 4.29 4.30 1ri0A3 GLU 32 HB2 -0.11 -0.04 0.12 -0.04 2.09 2.02 1ri0A3 GLU 32 HB3 -0.07 0.12 -0.06 -0.04 1.99 1.93 1ri0A3 GLU 32 HG2 -0.33 0.03 0.12 -0.04 2.34 2.12 1ri0A3 GLU 32 HG3 -0.19 -0.07 0.02 -0.04 2.34 2.06 1ri0A3 MET 33 H -0.03 0.15 0.20 -0.55 8.47 8.23 1ri0A3 MET 33 HA 0.06 0.11 0.54 -0.75 4.52 4.47 1ri0A3 MET 33 HB2 0.05 0.04 0.05 -0.04 2.15 2.24 1ri0A3 MET 33 HB3 0.08 -0.02 0.04 -0.04 2.03 2.08 1ri0A3 MET 33 HG2 0.02 -0.13 0.25 -0.04 2.63 2.73 1ri0A3 MET 33 HG3 0.03 0.05 0.05 -0.04 2.56 2.65 1ri0A3 MET 33 HE3 0.12 -0.06 0.14 -0.04 2.10 2.25 1ri0A3 PRO 34 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1ri0A3 PRO 34 HB2 0.02 -0.18 0.11 -0.04 2.28 2.19 1ri0A3 PRO 34 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1ri0A3 PRO 34 HG2 0.05 -0.02 0.05 -0.04 2.03 2.06 1ri0A3 PRO 34 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1ri0A3 PRO 34 HD2 0.08 0.05 0.19 -0.04 3.68 3.95 1ri0A3 PRO 34 HD3 0.05 0.36 0.36 -0.04 3.65 4.38 1ri0A3 GLU 35 H 0.01 0.09 0.12 -0.55 8.60 8.28 1ri0A3 GLU 35 HA 0.01 0.38 0.85 -0.75 4.29 4.77 1ri0A3 GLU 35 HB2 0.00 0.03 0.22 -0.04 2.09 2.30 1ri0A3 GLU 35 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 1ri0A3 GLU 35 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1ri0A3 GLU 35 HG3 0.00 0.02 -0.03 -0.04 2.34 2.28 1ri0A3 ALA 36 H 0.01 -0.06 0.07 -0.55 8.40 7.88 1ri0A3 ALA 36 HA 0.00 0.26 0.89 -0.75 4.34 4.74 1ri0A3 ALA 36 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1ri0A3 ALA 37 H 0.01 -0.01 0.12 -0.55 8.40 7.98 1ri0A3 ALA 37 HA 0.01 0.10 0.42 -0.75 4.34 4.12 1ri0A3 ALA 37 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 1ri0A3 VAL 38 H 0.02 0.01 -0.14 -0.55 8.24 7.58 1ri0A3 VAL 38 HA 0.01 0.26 0.66 -0.75 4.13 4.30 1ri0A3 VAL 38 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 1ri0A3 VAL 38 HG13 0.02 0.06 -0.33 -0.04 0.97 0.68 1ri0A3 VAL 38 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 1ri0A3 LYS 39 H 0.00 0.17 0.04 -0.55 8.42 8.08 1ri0A3 LYS 39 HA 0.00 0.13 0.90 -0.75 4.32 4.60 1ri0A3 LYS 39 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.95 1ri0A3 LYS 39 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 1ri0A3 LYS 39 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.42 1ri0A3 LYS 39 HG3 0.00 -0.02 -0.34 -0.04 1.46 1.06 1ri0A3 LYS 39 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1ri0A3 LYS 39 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1ri0A3 LYS 39 HE2 0.00 0.05 -0.07 -0.04 2.99 2.94 1ri0A3 LYS 39 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.81 1ri0A3 SER 40 H 0.00 0.22 0.16 -0.55 8.46 8.30 1ri0A3 SER 40 HA -0.03 0.02 0.36 -0.75 4.49 4.08 1ri0A3 SER 40 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1ri0A3 SER 40 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 1ri0A3 THR 41 H -0.07 0.07 0.10 -0.55 8.28 7.84 1ri0A3 THR 41 HA -0.03 0.21 0.86 -0.75 4.39 4.67 1ri0A3 THR 41 HB -0.06 -0.07 0.15 -0.04 4.32 4.30 1ri0A3 THR 41 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.95 1ri0A3 ALA 42 H -0.02 0.11 0.11 -0.55 8.40 8.06 1ri0A3 ALA 42 HA 0.02 0.22 0.84 -0.75 4.34 4.66 1ri0A3 ALA 42 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ri0A3 ASN 43 H 0.02 0.11 0.15 -0.55 8.53 8.27 1ri0A3 ASN 43 HA 0.01 -0.01 0.37 -0.75 4.76 4.38 1ri0A3 ASN 43 HB2 0.01 0.00 0.18 -0.04 2.88 3.03 1ri0A3 ASN 43 HB3 0.01 -0.02 0.06 -0.04 2.79 2.79 1ri0A3 ASN 43 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.92 1ri0A3 ASN 43 HD22 -0.00 -0.06 0.23 -0.04 7.74 7.87 1ri0A3 LYS 44 H 0.09 0.19 -0.10 -0.55 8.42 8.05 1ri0A3 LYS 44 HA 0.10 0.01 0.36 -0.75 4.32 4.04 1ri0A3 LYS 44 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 1ri0A3 LYS 44 HB3 0.00 0.31 -0.18 -0.04 1.79 1.88 1ri0A3 LYS 44 HG2 -0.01 0.10 -0.62 -0.04 1.46 0.90 1ri0A3 LYS 44 HG3 0.07 -0.04 -0.31 -0.04 1.46 1.14 1ri0A3 LYS 44 HD2 -0.24 0.04 -0.10 -0.04 1.69 1.35 1ri0A3 LYS 44 HD3 -0.14 -0.23 -0.08 -0.04 1.68 1.19 1ri0A3 LYS 44 HE2 0.07 0.06 -0.14 -0.04 2.99 2.94 1ri0A3 LYS 44 HE3 -0.54 -0.03 -0.09 -0.04 2.99 2.30 1ri0A3 TYR 45 H 0.27 0.35 0.18 -0.55 8.29 8.54 1ri0A3 TYR 45 HA 0.10 0.08 1.03 -0.75 4.56 5.01 1ri0A3 TYR 45 HB2 0.13 -0.16 0.26 -0.04 3.06 3.25 1ri0A3 TYR 45 HB3 0.16 0.07 -0.02 -0.04 2.98 3.14 1ri0A3 TYR 45 HD2 0.17 0.11 -0.00 -0.04 7.15 7.38 1ri0A3 TYR 45 HE2 -0.11 0.01 0.01 -0.04 6.85 6.73 1ri0A3 GLN 46 H -0.08 0.27 0.28 -0.55 8.47 8.40 1ri0A3 GLN 46 HA 0.16 0.10 0.80 -0.75 4.36 4.67 1ri0A3 GLN 46 HB2 0.10 -0.06 -0.30 -0.04 2.15 1.84 1ri0A3 GLN 46 HB3 0.01 -0.04 -0.71 -0.04 2.02 1.24 1ri0A3 GLN 46 HG2 0.17 -0.04 -0.42 -0.04 2.40 2.07 1ri0A3 GLN 46 HG3 0.06 -0.01 -0.11 -0.04 2.39 2.29 1ri0A3 GLN 46 HE21 0.22 -0.05 -0.16 -0.04 6.97 6.94 1ri0A3 GLN 46 HE22 0.14 -0.02 -0.04 -0.04 7.69 7.72 1ri0A3 VAL 47 H 0.07 0.51 0.34 -0.55 8.24 8.61 1ri0A3 VAL 47 HA 0.20 0.26 0.99 -0.75 4.13 4.83 1ri0A3 VAL 47 HB 0.20 0.08 0.02 -0.04 2.12 2.38 1ri0A3 VAL 47 HG13 0.45 -0.02 -0.29 -0.04 0.97 1.08 1ri0A3 VAL 47 HG23 0.26 0.02 -0.30 -0.04 0.95 0.88 1ri0A3 PHE 48 H 0.28 0.74 0.14 -0.55 8.34 8.95 1ri0A3 PHE 48 HA 0.01 0.16 0.95 -0.75 4.62 4.98 1ri0A3 PHE 48 HB2 -0.06 0.03 -0.09 -0.04 3.15 2.99 1ri0A3 PHE 48 HB3 -0.21 -0.03 -0.02 -0.04 3.06 2.77 1ri0A3 PHE 48 HD2 -0.20 0.00 -0.28 -0.04 7.28 6.75 1ri0A3 PHE 48 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.06 1ri0A3 PHE 48 HZ -0.12 0.00 -0.07 -0.04 7.32 7.09 1ri0A3 PHE 49 H 0.16 0.79 0.25 -0.55 8.34 8.99 1ri0A3 PHE 49 HA 0.18 0.08 0.65 -0.75 4.62 4.77 1ri0A3 PHE 49 HB2 -0.10 0.29 0.21 -0.04 3.15 3.51 1ri0A3 PHE 49 HB3 0.08 -0.23 -0.06 -0.04 3.06 2.81 1ri0A3 PHE 49 HD2 -0.05 -0.10 -0.22 -0.04 7.28 6.87 1ri0A3 PHE 49 HE2 0.09 -0.00 -0.21 -0.04 7.38 7.22 1ri0A3 PHE 49 HZ 0.08 -0.01 -0.48 -0.04 7.32 6.87 1ri0A3 PHE 50 H 0.39 0.55 0.36 -0.55 8.34 9.09 1ri0A3 PHE 50 HA 0.33 0.13 0.52 -0.75 4.62 4.85 1ri0A3 PHE 50 HB2 0.08 0.27 0.30 -0.04 3.15 3.75 1ri0A3 PHE 50 HB3 0.13 0.07 -0.02 -0.04 3.06 3.19 1ri0A3 PHE 50 HD2 0.10 0.07 -0.11 -0.04 7.28 7.30 1ri0A3 PHE 50 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 1ri0A3 PHE 50 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 1ri0A3 GLY 51 H 0.51 0.17 0.11 -0.55 8.43 8.67 1ri0A3 GLY 51 HA2 0.44 0.08 0.41 -0.51 4.01 4.43 1ri0A3 GLY 51 HA3 0.90 0.00 0.32 -0.51 4.01 4.72 1ri0A3 THR 52 H 0.41 -0.04 -0.35 -0.55 8.28 7.75 1ri0A3 THR 52 HA 0.16 0.11 0.56 -0.75 4.39 4.46 1ri0A3 THR 52 HB -0.05 0.04 -0.06 -0.04 4.32 4.21 1ri0A3 THR 52 HG23 -0.09 -0.00 -0.09 -0.04 1.22 1.00 1ri0A3 HIS 53 H 0.28 -0.04 -0.51 -0.55 8.41 7.59 1ri0A3 HIS 53 HA 0.06 0.11 0.44 -0.75 4.63 4.48 1ri0A3 HIS 53 HB2 0.11 0.08 -0.41 -0.04 3.26 3.00 1ri0A3 HIS 53 HB3 0.04 -0.00 0.34 -0.04 3.20 3.54 1ri0A3 HIS 53 HD2 0.05 -0.04 0.07 -0.04 6.97 7.00 1ri0A3 HIS 53 HE1 0.08 -0.01 0.01 -0.04 7.75 7.78 1ri0A3 GLU 54 H -0.02 0.13 0.07 -0.55 8.60 8.23 1ri0A3 GLU 54 HA -0.32 0.20 0.86 -0.75 4.29 4.27 1ri0A3 GLU 54 HB2 -0.22 -0.10 -0.13 -0.04 2.09 1.61 1ri0A3 GLU 54 HB3 -0.28 0.06 0.00 -0.04 1.99 1.73 1ri0A3 GLU 54 HG2 -0.10 0.31 -0.31 -0.04 2.34 2.21 1ri0A3 GLU 54 HG3 -0.09 0.02 -0.26 -0.04 2.34 1.97 1ri0A3 THR 55 H -0.53 0.15 0.17 -0.55 8.28 7.52 1ri0A3 THR 55 HA -0.54 0.25 1.06 -0.75 4.39 4.40 1ri0A3 THR 55 HB -0.48 -0.03 0.05 -0.04 4.32 3.82 1ri0A3 THR 55 HG23 -0.18 -0.02 -0.11 -0.04 1.22 0.86 1ri0A3 ALA 56 H -0.26 0.75 0.40 -0.55 8.40 8.74 1ri0A3 ALA 56 HA -0.60 0.09 0.64 -0.75 4.34 3.71 1ri0A3 ALA 56 HB3 -0.45 0.02 -0.15 -0.04 1.41 0.79 1ri0A3 PHE 57 H -0.47 0.14 0.13 -0.55 8.34 7.59 1ri0A3 PHE 57 HA 0.03 0.18 0.71 -0.75 4.62 4.79 1ri0A3 PHE 57 HB2 -0.01 -0.02 0.23 -0.04 3.15 3.31 1ri0A3 PHE 57 HB3 0.02 0.03 0.07 -0.04 3.06 3.14 1ri0A3 PHE 57 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.24 1ri0A3 PHE 57 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1ri0A3 PHE 57 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 1ri0A3 LEU 58 H 0.22 0.67 0.45 -0.55 8.37 9.16 1ri0A3 LEU 58 HA 0.15 0.12 0.75 -0.75 4.35 4.62 1ri0A3 LEU 58 HB2 0.21 0.03 -0.13 -0.04 1.64 1.71 1ri0A3 LEU 58 HB3 0.19 -0.07 0.05 -0.04 1.64 1.76 1ri0A3 LEU 58 HG 0.10 0.08 -0.05 -0.04 1.64 1.74 1ri0A3 LEU 58 HD13 -0.02 0.09 -0.62 -0.04 0.93 0.34 1ri0A3 LEU 58 HD23 0.24 0.03 -0.14 -0.04 0.89 0.98 1ri0A3 GLY 59 H 0.15 0.08 0.11 -0.55 8.43 8.23 1ri0A3 GLY 59 HA2 0.24 0.22 0.71 -0.51 4.01 4.67 1ri0A3 GLY 59 HA3 0.10 0.03 0.35 -0.51 4.01 3.98 1ri0A3 PRO 60 HA -0.02 0.18 0.55 -0.51 4.44 4.63 1ri0A3 PRO 60 HB2 -0.02 0.08 0.02 -0.04 2.28 2.32 1ri0A3 PRO 60 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 1ri0A3 PRO 60 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 1ri0A3 PRO 60 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1ri0A3 PRO 60 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1ri0A3 PRO 60 HD3 -0.08 0.16 0.19 -0.04 3.65 3.88 1ri0A3 LYS 61 H 0.06 0.07 -0.07 -0.55 8.42 7.92 1ri0A3 LYS 61 HA 0.09 0.18 0.51 -0.75 4.32 4.34 1ri0A3 LYS 61 HB2 0.06 -0.01 0.01 -0.04 1.87 1.88 1ri0A3 LYS 61 HB3 0.05 0.05 0.08 -0.04 1.79 1.93 1ri0A3 LYS 61 HG2 0.04 -0.10 0.05 -0.04 1.46 1.41 1ri0A3 LYS 61 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 1ri0A3 LYS 61 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1ri0A3 LYS 61 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 1ri0A3 LYS 61 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1ri0A3 LYS 61 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1ri0A3 ASP 62 H 0.11 -0.06 -0.42 -0.55 8.40 7.48 1ri0A3 ASP 62 HA 0.08 0.20 0.74 -0.75 4.63 4.89 1ri0A3 ASP 62 HB2 0.13 -0.33 0.12 -0.04 2.71 2.59 1ri0A3 ASP 62 HB3 0.14 0.06 0.13 -0.04 2.70 2.99 1ri0A3 LEU 63 H 0.13 0.07 -0.58 -0.55 8.37 7.45 1ri0A3 LEU 63 HA 0.23 0.33 1.09 -0.75 4.35 5.25 1ri0A3 LEU 63 HB2 0.10 0.02 0.11 -0.04 1.64 1.82 1ri0A3 LEU 63 HB3 0.06 -0.05 -0.12 -0.04 1.64 1.49 1ri0A3 LEU 63 HG 0.20 -0.06 -0.30 -0.04 1.64 1.45 1ri0A3 LEU 63 HD13 0.26 -0.03 -0.27 -0.04 0.93 0.85 1ri0A3 LEU 63 HD23 0.19 0.02 -0.45 -0.04 0.89 0.61 1ri0A3 PHE 64 H 0.41 0.71 0.35 -0.55 8.34 9.26 1ri0A3 PHE 64 HA 0.05 0.21 0.93 -0.75 4.62 5.05 1ri0A3 PHE 64 HB2 0.25 0.01 -0.16 -0.04 3.15 3.21 1ri0A3 PHE 64 HB3 0.05 -0.04 0.01 -0.04 3.06 3.04 1ri0A3 PHE 64 HD2 -0.02 0.10 0.02 -0.04 7.28 7.34 1ri0A3 PHE 64 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.21 1ri0A3 PHE 64 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1ri0A3 PRO 65 HA 0.02 0.16 0.58 -0.51 4.44 4.69 1ri0A3 PRO 65 HB2 -0.10 -0.17 0.12 -0.04 2.28 2.08 1ri0A3 PRO 65 HB3 -0.09 0.16 0.13 -0.04 2.02 2.18 1ri0A3 PRO 65 HG2 -0.45 -0.09 0.10 -0.04 2.03 1.55 1ri0A3 PRO 65 HG3 -0.28 0.14 0.12 -0.04 2.03 1.97 1ri0A3 PRO 65 HD2 -1.66 0.07 0.23 -0.04 3.68 2.28 1ri0A3 PRO 65 HD3 -0.42 0.27 0.24 -0.04 3.65 3.70 1ri0A3 TYR 66 H 0.16 0.21 0.22 -0.55 8.29 8.32 1ri0A3 TYR 66 HA 0.09 0.17 0.61 -0.75 4.56 4.68 1ri0A3 TYR 66 HB2 0.00 0.08 0.11 -0.04 3.06 3.21 1ri0A3 TYR 66 HB3 -0.01 -0.01 0.19 -0.04 2.98 3.10 1ri0A3 TYR 66 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.02 1ri0A3 TYR 66 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1ri0A3 GLU 67 H 0.08 0.09 0.04 -0.55 8.60 8.27 1ri0A3 GLU 67 HA -0.17 0.16 0.33 -0.75 4.29 3.85 1ri0A3 GLU 67 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.17 1ri0A3 GLU 67 HB3 -0.05 0.06 -0.05 -0.04 1.99 1.90 1ri0A3 GLU 67 HG2 0.07 0.04 0.04 -0.04 2.34 2.44 1ri0A3 GLU 67 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 1ri0A3 GLU 68 H -0.17 0.04 -0.26 -0.55 8.60 7.67 1ri0A3 GLU 68 HA -0.09 0.14 0.41 -0.75 4.29 4.00 1ri0A3 GLU 68 HB2 -0.53 -0.02 0.07 -0.04 2.09 1.58 1ri0A3 GLU 68 HB3 -0.25 0.05 -0.07 -0.04 1.99 1.68 1ri0A3 GLU 68 HG2 -0.09 0.03 0.01 -0.04 2.34 2.25 1ri0A3 GLU 68 HG3 -0.19 -0.01 0.01 -0.04 2.34 2.11 1ri0A3 SER 69 H -0.06 0.31 -0.28 -0.55 8.46 7.89 1ri0A3 SER 69 HA 0.17 -0.06 0.33 -0.75 4.49 4.18 1ri0A3 SER 69 HB2 0.04 -0.14 0.10 -0.04 3.95 3.91 1ri0A3 SER 69 HB3 0.23 0.27 0.16 -0.04 3.93 4.54 1ri0A3 LYS 70 H -0.29 0.95 -0.11 -0.55 8.42 8.42 1ri0A3 LYS 70 HA -0.14 0.21 0.28 -0.75 4.32 3.91 1ri0A3 LYS 70 HB2 -0.41 -0.05 0.05 -0.04 1.87 1.41 1ri0A3 LYS 70 HB3 -1.07 -0.07 0.07 -0.04 1.79 0.68 1ri0A3 LYS 70 HG2 -1.31 -0.20 -0.17 -0.04 1.46 -0.26 1ri0A3 LYS 70 HG3 -0.46 0.17 0.05 -0.04 1.46 1.19 1ri0A3 LYS 70 HD2 -0.18 0.08 -0.55 -0.04 1.69 1.00 1ri0A3 LYS 70 HD3 -0.20 -0.03 -0.11 -0.04 1.68 1.30 1ri0A3 LYS 70 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 1ri0A3 LYS 70 HE3 -0.09 -0.07 -0.05 -0.04 2.99 2.74 1ri0A3 GLU 71 H -0.12 -0.01 -1.15 -0.55 8.60 6.78 1ri0A3 GLU 71 HA -0.10 0.01 0.43 -0.75 4.29 3.88 1ri0A3 GLU 71 HB2 -0.07 -0.01 0.36 -0.04 2.09 2.33 1ri0A3 GLU 71 HB3 -0.05 -0.08 0.04 -0.04 1.99 1.86 1ri0A3 GLU 71 HG2 -0.07 0.00 0.03 -0.04 2.34 2.26 1ri0A3 GLU 71 HG3 -0.06 -0.13 -0.02 -0.04 2.34 2.09 1ri0A3 LYS 72 H -0.04 0.26 -0.08 -0.55 8.42 8.01 1ri0A3 LYS 72 HA -0.20 0.16 0.86 -0.75 4.32 4.40 1ri0A3 LYS 72 HB2 -0.06 -0.02 0.02 -0.04 1.87 1.77 1ri0A3 LYS 72 HB3 0.01 -0.05 0.16 -0.04 1.79 1.86 1ri0A3 LYS 72 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 1ri0A3 LYS 72 HG3 -0.26 0.03 -0.29 -0.04 1.46 0.89 1ri0A3 LYS 72 HD2 -0.18 0.03 0.04 -0.04 1.69 1.54 1ri0A3 LYS 72 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.45 1ri0A3 LYS 72 HE2 -1.61 -0.02 -0.16 -0.04 2.99 1.15 1ri0A3 LYS 72 HE3 -0.57 0.08 0.06 -0.04 2.99 2.52 1ri0A3 PHE 73 H 0.06 0.02 0.12 -0.55 8.34 7.99 1ri0A3 PHE 73 HA -0.03 0.25 0.88 -0.75 4.62 4.96 1ri0A3 PHE 73 HB2 -0.06 -0.07 0.14 -0.04 3.15 3.12 1ri0A3 PHE 73 HB3 -0.06 -0.14 0.11 -0.04 3.06 2.93 1ri0A3 PHE 73 HD2 -0.03 -0.02 0.00 -0.04 7.28 7.19 1ri0A3 PHE 73 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 1ri0A3 PHE 73 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1ri0A3 GLY 74 H 0.08 0.05 0.13 -0.55 8.43 8.14 1ri0A3 GLY 74 HA2 -0.20 -0.04 0.27 -0.51 4.01 3.52 1ri0A3 GLY 74 HA3 0.02 0.03 0.21 -0.51 4.01 3.76 1ri0A3 LYS 75 H 0.07 -0.01 -0.55 -0.55 8.42 7.38 1ri0A3 LYS 75 HA 0.19 0.25 0.89 -0.75 4.32 4.89 1ri0A3 LYS 75 HB2 0.10 -0.07 0.06 -0.04 1.87 1.92 1ri0A3 LYS 75 HB3 0.11 0.02 -0.01 -0.04 1.79 1.87 1ri0A3 LYS 75 HG2 0.15 -0.00 -0.16 -0.04 1.46 1.40 1ri0A3 LYS 75 HG3 0.13 0.18 -0.49 -0.04 1.46 1.24 1ri0A3 LYS 75 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.78 1ri0A3 LYS 75 HD3 0.11 -0.07 -0.03 -0.04 1.68 1.64 1ri0A3 LYS 75 HE2 0.07 -0.08 -0.02 -0.04 2.99 2.91 1ri0A3 LYS 75 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.96 1ri0A3 PRO 76 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1ri0A3 PRO 76 HB2 0.36 0.05 0.02 -0.04 2.28 2.67 1ri0A3 PRO 76 HB3 0.10 -0.18 0.08 -0.04 2.02 1.98 1ri0A3 PRO 76 HG2 0.30 0.04 0.03 -0.04 2.03 2.36 1ri0A3 PRO 76 HG3 -0.31 -0.03 -0.05 -0.04 2.03 1.60 1ri0A3 PRO 76 HD2 0.52 0.08 0.13 -0.04 3.68 4.37 1ri0A3 PRO 76 HD3 -0.20 0.32 -0.20 -0.04 3.65 3.52 1ri0A3 ASN 77 H 0.13 0.03 0.11 -0.55 8.53 8.25 1ri0A3 ASN 77 HA -0.05 0.06 0.32 -0.75 4.76 4.33 1ri0A3 ASN 77 HB2 0.24 -0.04 -0.00 -0.04 2.88 3.03 1ri0A3 ASN 77 HB3 0.05 0.03 -0.00 -0.04 2.79 2.82 1ri0A3 ASN 77 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 1ri0A3 ASN 77 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1ri0A3 LYS 78 H -0.20 0.13 0.12 -0.55 8.42 7.92 1ri0A3 LYS 78 HA -1.31 0.13 0.74 -0.75 4.32 3.13 1ri0A3 LYS 78 HB2 -0.52 0.09 0.09 -0.04 1.87 1.48 1ri0A3 LYS 78 HB3 -0.23 -0.03 0.21 -0.04 1.79 1.69 1ri0A3 LYS 78 HG2 -0.16 -0.02 0.00 -0.04 1.46 1.24 1ri0A3 LYS 78 HG3 -0.30 0.01 -0.07 -0.04 1.46 1.06 1ri0A3 LYS 78 HD2 -0.30 -0.02 -0.06 -0.04 1.69 1.26 1ri0A3 LYS 78 HD3 -0.71 0.07 -0.03 -0.04 1.68 0.97 1ri0A3 LYS 78 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1ri0A3 LYS 78 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 1ri0A3 ARG 79 H 0.32 0.24 0.09 -0.55 8.46 8.56 1ri0A3 ARG 79 HA 0.13 0.29 0.81 -0.75 4.34 4.82 1ri0A3 ARG 79 HB2 0.73 0.00 0.04 -0.04 1.90 2.63 1ri0A3 ARG 79 HB3 0.24 -0.16 0.19 -0.04 1.80 2.04 1ri0A3 ARG 79 HG2 0.24 -0.03 -0.35 -0.04 1.67 1.49 1ri0A3 ARG 79 HG3 0.17 0.07 -0.05 -0.04 1.67 1.82 1ri0A3 ARG 79 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1ri0A3 ARG 79 HD3 0.09 -0.03 0.05 -0.04 3.22 3.29 1ri0A3 LYS 80 H 0.18 0.21 0.18 -0.55 8.42 8.43 1ri0A3 LYS 80 HA 0.14 0.16 0.53 -0.75 4.32 4.40 1ri0A3 LYS 80 HB2 0.10 0.03 0.17 -0.04 1.87 2.13 1ri0A3 LYS 80 HB3 0.12 0.05 0.07 -0.04 1.79 1.99 1ri0A3 LYS 80 HG2 0.07 0.00 0.11 -0.04 1.46 1.60 1ri0A3 LYS 80 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 1ri0A3 LYS 80 HD2 0.10 -0.03 -0.10 -0.04 1.69 1.61 1ri0A3 LYS 80 HD3 0.05 0.04 0.01 -0.04 1.68 1.73 1ri0A3 LYS 80 HE2 0.07 -0.02 0.00 -0.04 2.99 2.99 1ri0A3 LYS 80 HE3 0.07 0.04 -0.04 -0.04 2.99 3.02 1ri0A3 GLY 81 H 0.33 0.11 -0.01 -0.55 8.43 8.31 1ri0A3 GLY 81 HA2 0.31 0.19 0.42 -0.51 4.01 4.42 1ri0A3 GLY 81 HA3 0.46 0.11 0.25 -0.51 4.01 4.32 1ri0A3 PHE 82 H 0.61 0.04 -0.85 -0.55 8.34 7.58 1ri0A3 PHE 82 HA -0.50 0.13 0.60 -0.75 4.62 4.10 1ri0A3 PHE 82 HB2 -0.12 -0.04 0.13 -0.04 3.15 3.07 1ri0A3 PHE 82 HB3 0.06 0.29 0.18 -0.04 3.06 3.56 1ri0A3 PHE 82 HD2 -0.49 0.05 -0.31 -0.04 7.28 6.49 1ri0A3 PHE 82 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.17 1ri0A3 PHE 82 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1ri0A3 SER 83 H 0.34 0.40 -0.01 -0.55 8.46 8.64 1ri0A3 SER 83 HA 0.41 0.11 0.44 -0.75 4.49 4.69 1ri0A3 SER 83 HB2 0.17 0.10 0.18 -0.04 3.95 4.35 1ri0A3 SER 83 HB3 0.09 0.03 0.06 -0.04 3.93 4.07 1ri0A3 GLU 84 H 0.17 0.43 0.01 -0.55 8.60 8.66 1ri0A3 GLU 84 HA 0.14 0.11 0.39 -0.75 4.29 4.17 1ri0A3 GLU 84 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 1ri0A3 GLU 84 HB3 0.09 0.02 0.12 -0.04 1.99 2.17 1ri0A3 GLU 84 HG2 0.20 -0.10 0.01 -0.04 2.34 2.40 1ri0A3 GLU 84 HG3 0.15 0.06 -0.40 -0.04 2.34 2.11 1ri0A3 GLY 85 H 0.18 0.04 -0.83 -0.55 8.43 7.27 1ri0A3 GLY 85 HA2 0.19 0.11 0.39 -0.51 4.01 4.19 1ri0A3 GLY 85 HA3 0.13 0.23 0.41 -0.51 4.01 4.27 1ri0A3 LEU 86 H -0.18 0.78 0.05 -0.55 8.37 8.47 1ri0A3 LEU 86 HA -0.35 0.00 0.45 -0.75 4.35 3.69 1ri0A3 LEU 86 HB2 -0.54 -0.03 0.16 -0.04 1.64 1.19 1ri0A3 LEU 86 HB3 -0.22 0.26 0.24 -0.04 1.64 1.89 1ri0A3 LEU 86 HG -0.21 0.01 0.01 -0.04 1.64 1.40 1ri0A3 LEU 86 HD13 -0.24 0.01 -0.28 -0.04 0.93 0.39 1ri0A3 LEU 86 HD23 -0.39 -0.03 0.06 -0.04 0.89 0.49 1ri0A3 TRP 87 H 0.23 0.34 -0.59 -0.55 7.97 7.41 1ri0A3 TRP 87 HA -0.09 0.04 0.54 -0.75 4.62 4.35 1ri0A3 TRP 87 HB2 -0.02 0.31 0.13 -0.04 3.23 3.61 1ri0A3 TRP 87 HB3 -0.02 0.06 -0.05 -0.04 3.23 3.18 1ri0A3 TRP 87 HD1 -0.02 0.05 0.02 -0.04 7.22 7.23 1ri0A3 TRP 87 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.12 1ri0A3 TRP 87 HE3 -0.00 0.17 0.02 -0.04 7.59 7.74 1ri0A3 TRP 87 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1ri0A3 TRP 87 HZ3 0.03 -0.03 -0.02 -0.04 7.13 7.07 1ri0A3 TRP 87 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 1ri0A3 GLU 88 H 0.09 0.18 -0.56 -0.55 8.60 7.76 1ri0A3 GLU 88 HA 0.11 0.13 0.35 -0.75 4.29 4.12 1ri0A3 GLU 88 HB2 0.15 0.00 0.32 -0.04 2.09 2.53 1ri0A3 GLU 88 HB3 0.29 -0.10 -0.05 -0.04 1.99 2.09 1ri0A3 GLU 88 HG2 0.10 -0.04 0.05 -0.04 2.34 2.40 1ri0A3 GLU 88 HG3 0.12 0.05 -0.04 -0.04 2.34 2.43 1ri0A3 ILE 89 H -0.28 0.20 -0.42 -0.55 8.25 7.21 1ri0A3 ILE 89 HA -0.82 0.15 0.76 -0.75 4.18 3.52 1ri0A3 ILE 89 HB -2.65 -0.03 -0.01 -0.04 1.89 -0.84 1ri0A3 ILE 89 HG12 -0.71 -0.01 -0.04 -0.04 1.49 0.69 1ri0A3 ILE 89 HG13 -0.75 -0.06 -0.09 -0.04 1.21 0.27 1ri0A3 ILE 89 HG23 -0.48 0.11 0.11 -0.04 0.93 0.63 1ri0A3 ILE 89 HD13 -0.37 0.02 -0.23 -0.04 0.88 0.26 1ri0A3 GLU 90 H -0.33 0.49 0.03 -0.55 8.60 8.24 1ri0A3 GLU 90 HA -0.25 0.05 0.52 -0.75 4.29 3.85 1ri0A3 GLU 90 HB2 -0.49 0.24 0.22 -0.04 2.09 2.02 1ri0A3 GLU 90 HB3 -0.45 -0.03 0.02 -0.04 1.99 1.48 1ri0A3 GLU 90 HG2 -0.31 -0.05 0.02 -0.04 2.34 1.96 1ri0A3 GLU 90 HG3 -0.38 0.01 0.06 -0.04 2.34 1.99 1ri0A3 ASN 91 H -0.11 0.31 -0.49 -0.55 8.53 7.70 1ri0A3 ASN 91 HA -0.01 0.14 0.83 -0.75 4.76 4.97 1ri0A3 ASN 91 HB2 0.35 0.12 0.21 -0.04 2.88 3.52 1ri0A3 ASN 91 HB3 0.19 -0.06 0.10 -0.04 2.79 2.98 1ri0A3 ASN 91 HD21 -0.08 -0.05 -0.07 -0.04 7.03 6.78 1ri0A3 ASN 91 HD22 0.21 -0.01 -0.02 -0.04 7.74 7.88 1ri0A3 ASN 92 H -0.00 0.12 -0.37 -0.55 8.53 7.73 1ri0A3 ASN 92 HA 0.10 0.24 0.42 -0.75 4.76 4.76 1ri0A3 ASN 92 HB2 0.13 -0.12 -0.12 -0.04 2.88 2.73 1ri0A3 ASN 92 HB3 0.16 0.17 0.11 -0.04 2.79 3.19 1ri0A3 ASN 92 HD21 0.12 0.04 -0.01 -0.04 7.03 7.13 1ri0A3 ASN 92 HD22 0.05 -0.13 0.00 -0.04 7.74 7.62 1ri0A3 PRO 93 HA 0.05 0.13 0.53 -0.51 4.44 4.64 1ri0A3 PRO 93 HB2 0.04 -0.01 0.01 -0.04 2.28 2.27 1ri0A3 PRO 93 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1ri0A3 PRO 93 HG2 0.05 0.00 0.10 -0.04 2.03 2.14 1ri0A3 PRO 93 HG3 0.03 0.04 0.10 -0.04 2.03 2.17 1ri0A3 PRO 93 HD2 0.12 0.06 0.23 -0.04 3.68 4.05 1ri0A3 PRO 93 HD3 0.09 0.23 0.28 -0.04 3.65 4.22 1ri0A3 THR 94 H 0.08 0.17 -0.13 -0.55 8.28 7.85 1ri0A3 THR 94 HA 0.03 0.16 0.90 -0.75 4.39 4.72 1ri0A3 THR 94 HB 0.04 -0.01 -0.09 -0.04 4.32 4.21 1ri0A3 THR 94 HG23 0.07 -0.01 0.11 -0.04 1.22 1.35 1ri0A3 VAL 95 H 0.03 0.16 -0.09 -0.55 8.24 7.80 1ri0A3 VAL 95 HA 0.05 0.12 0.52 -0.75 4.13 4.07 1ri0A3 VAL 95 HB 0.04 0.12 -0.01 -0.04 2.12 2.23 1ri0A3 VAL 95 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 1ri0A3 VAL 95 HG23 0.04 0.02 0.07 -0.04 0.95 1.04 1ri0A3 LYS 96 H 0.03 0.05 0.12 -0.55 8.42 8.07 1ri0A3 LYS 96 HA 0.01 0.06 0.30 -0.75 4.32 3.93 1ri0A3 LYS 96 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.78 1ri0A3 LYS 96 HB3 0.00 0.29 0.15 -0.04 1.79 2.18 1ri0A3 LYS 96 HG2 0.01 0.16 -0.35 -0.04 1.46 1.24 1ri0A3 LYS 96 HG3 0.01 -0.20 -0.04 -0.04 1.46 1.19 1ri0A3 LYS 96 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 1ri0A3 LYS 96 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.57 1ri0A3 LYS 96 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.92 1ri0A3 LYS 96 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.86 1ri0A3 ALA 97 H 0.02 0.07 0.14 -0.55 8.40 8.08 1ri0A3 ALA 97 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 1ri0A3 ALA 97 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1ri0A3 SER 98 H 0.01 0.03 0.23 -0.55 8.46 8.18 1ri0A3 SER 98 HA 0.05 0.05 0.36 -0.75 4.49 4.19 1ri0A3 SER 98 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 1ri0A3 SER 98 HB3 0.01 -0.00 0.18 -0.04 3.93 4.08 1ri0A3 GLY 99 H 0.07 0.12 0.05 -0.55 8.43 8.12 1ri0A3 GLY 99 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 1ri0A3 GLY 99 HA3 -0.01 0.22 0.86 -0.51 4.01 4.57 1ri0A3 TYR 100 H 0.09 0.32 -0.12 -0.55 8.29 8.03 1ri0A3 TYR 100 HA -0.01 0.07 0.15 -0.75 4.56 4.02 1ri0A3 TYR 100 HB2 -0.00 0.02 -0.04 -0.04 3.06 2.99 1ri0A3 TYR 100 HB3 -0.00 -0.08 -0.41 -0.04 2.98 2.45 1ri0A3 TYR 100 HD2 -0.00 -0.03 -0.04 -0.04 7.15 7.04 1ri0A3 TYR 100 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79