============================================================================= 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 -5.997 1.611 8.647 -99.200 -91.000 PHE 17 1.000 6.362 -2.683 3.055 -99.200 -91.000 TYR 23 0.840 2.777 -9.405 -5.476 -99.200 -91.000 HIS 25 0.900 2.929 -7.029 4.178 -99.200 -91.000 TRP 26 1.040 5.657 -5.862 -4.641 -99.200 -91.000 TRP6 26 1.020 7.336 -7.349 -3.947 -99.200 -91.000 TYR 45 0.840 -10.559 0.557 4.380 -99.200 -91.000 PHE 48 1.000 -4.399 2.032 -7.891 -99.200 -91.000 PHE 49 1.000 -0.827 -5.425 -3.679 -99.200 -91.000 PHE 50 1.000 2.290 3.331 -5.087 -99.200 -91.000 HIS 53 0.900 0.388 1.877 -11.986 -99.200 -91.000 PHE 57 1.000 -10.563 -9.295 -2.689 -99.200 -91.000 PHE 64 1.000 2.205 -6.663 9.770 -99.200 -91.000 TYR 66 0.840 8.620 2.866 10.171 -99.200 -91.000 PHE 73 1.000 12.313 -11.114 8.148 -99.200 -91.000 PHE 82 1.000 11.786 -5.007 -1.936 -99.200 -91.000 TRP 87 1.040 13.927 4.541 -5.999 -99.200 -91.000 TRP6 87 1.020 15.343 3.307 -4.589 -99.200 -91.000 TYR 100 0.840 4.589 13.616 5.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri0A6 MET 1 H -0.00 0.00 0.04 -0.55 8.47 7.96 1ri0A6 MET 1 HA 0.01 -0.07 0.22 -0.75 4.52 3.92 1ri0A6 MET 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.13 1ri0A6 MET 1 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.95 1ri0A6 MET 1 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.50 1ri0A6 MET 1 HG3 0.00 0.04 -0.04 -0.04 2.56 2.52 1ri0A6 MET 1 HE3 0.01 -0.00 0.04 -0.04 2.10 2.10 1ri0A6 SER 2 H 0.01 0.30 0.15 -0.55 8.46 8.38 1ri0A6 SER 2 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1ri0A6 SER 2 HB2 -0.00 -0.02 -0.10 -0.04 3.95 3.79 1ri0A6 SER 2 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 1ri0A6 ARG 3 H 0.01 0.09 0.13 -0.55 8.46 8.14 1ri0A6 ARG 3 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1ri0A6 ARG 3 HB2 0.04 0.05 0.08 -0.04 1.90 2.03 1ri0A6 ARG 3 HB3 0.03 -0.01 0.13 -0.04 1.80 1.92 1ri0A6 ARG 3 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.57 1ri0A6 ARG 3 HG3 0.10 0.04 -0.15 -0.04 1.67 1.61 1ri0A6 ARG 3 HD2 0.08 0.02 0.02 -0.04 3.22 3.30 1ri0A6 ARG 3 HD3 0.03 -0.04 0.09 -0.04 3.22 3.25 1ri0A6 SER 4 H 0.02 0.11 0.21 -0.55 8.46 8.26 1ri0A6 SER 4 HA 0.03 0.20 0.98 -0.75 4.49 4.95 1ri0A6 SER 4 HB2 0.02 0.08 0.05 -0.04 3.95 4.06 1ri0A6 SER 4 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 1ri0A6 ASN 5 H 0.04 0.16 0.14 -0.55 8.53 8.33 1ri0A6 ASN 5 HA 0.02 0.20 0.96 -0.75 4.76 5.19 1ri0A6 ASN 5 HB2 0.05 -0.03 0.17 -0.04 2.88 3.03 1ri0A6 ASN 5 HB3 0.08 -0.01 -0.02 -0.04 2.79 2.80 1ri0A6 ASN 5 HD21 0.07 -0.14 0.05 -0.04 7.03 6.97 1ri0A6 ASN 5 HD22 0.09 0.03 -0.02 -0.04 7.74 7.80 1ri0A6 ARG 6 H 0.03 0.12 0.16 -0.55 8.46 8.22 1ri0A6 ARG 6 HA 0.02 0.07 0.50 -0.75 4.34 4.18 1ri0A6 ARG 6 HB2 0.03 -0.12 0.08 -0.04 1.90 1.85 1ri0A6 ARG 6 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 1ri0A6 ARG 6 HG2 0.05 -0.01 0.10 -0.04 1.67 1.77 1ri0A6 ARG 6 HG3 0.06 0.05 -0.21 -0.04 1.67 1.53 1ri0A6 ARG 6 HD2 0.05 0.12 -0.18 -0.04 3.22 3.17 1ri0A6 ARG 6 HD3 0.02 -0.08 -0.07 -0.04 3.22 3.05 1ri0A6 GLN 7 H 0.03 0.06 0.15 -0.55 8.47 8.16 1ri0A6 GLN 7 HA 0.03 0.17 0.39 -0.75 4.36 4.19 1ri0A6 GLN 7 HB2 0.01 0.00 0.22 -0.04 2.15 2.35 1ri0A6 GLN 7 HB3 0.02 0.09 0.18 -0.04 2.02 2.26 1ri0A6 GLN 7 HG2 0.04 -0.15 0.07 -0.04 2.40 2.32 1ri0A6 GLN 7 HG3 0.02 0.08 0.09 -0.04 2.39 2.54 1ri0A6 GLN 7 HE21 0.02 0.04 0.05 -0.04 6.97 7.03 1ri0A6 GLN 7 HE22 0.02 0.03 0.06 -0.04 7.69 7.75 1ri0A6 LYS 8 H 0.02 0.13 0.12 -0.55 8.42 8.14 1ri0A6 LYS 8 HA 0.03 0.14 0.57 -0.75 4.32 4.31 1ri0A6 LYS 8 HB2 -0.05 -0.03 0.15 -0.04 1.87 1.90 1ri0A6 LYS 8 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 1ri0A6 LYS 8 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1ri0A6 LYS 8 HG3 -0.02 0.02 0.01 -0.04 1.46 1.42 1ri0A6 LYS 8 HD2 0.05 -0.15 -0.11 -0.04 1.69 1.44 1ri0A6 LYS 8 HD3 0.11 -0.00 -0.49 -0.04 1.68 1.25 1ri0A6 LYS 8 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1ri0A6 LYS 8 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ri0A6 GLU 9 H 0.07 -0.11 -0.93 -0.55 8.60 7.08 1ri0A6 GLU 9 HA 0.18 0.01 0.29 -0.75 4.29 4.01 1ri0A6 GLU 9 HB2 0.06 -0.12 -0.07 -0.04 2.09 1.92 1ri0A6 GLU 9 HB3 0.06 0.06 -0.15 -0.04 1.99 1.92 1ri0A6 GLU 9 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 1ri0A6 GLU 9 HG3 0.04 0.04 -0.04 -0.04 2.34 2.35 1ri0A6 TYR 10 H 0.25 0.16 0.11 -0.55 8.29 8.26 1ri0A6 TYR 10 HA 0.06 0.13 0.70 -0.75 4.56 4.69 1ri0A6 TYR 10 HB2 0.09 0.02 -0.07 -0.04 3.06 3.06 1ri0A6 TYR 10 HB3 0.06 0.15 -0.28 -0.04 2.98 2.87 1ri0A6 TYR 10 HD2 0.10 0.00 -0.04 -0.04 7.15 7.17 1ri0A6 TYR 10 HE2 0.08 -0.02 -0.05 -0.04 6.85 6.82 1ri0A6 LYS 11 H 0.05 0.24 0.08 -0.55 8.42 8.23 1ri0A6 LYS 11 HA -0.16 0.19 0.86 -0.75 4.32 4.46 1ri0A6 LYS 11 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.77 1ri0A6 LYS 11 HB3 -0.03 0.04 0.07 -0.04 1.79 1.82 1ri0A6 LYS 11 HG2 -0.13 0.09 0.05 -0.04 1.46 1.43 1ri0A6 LYS 11 HG3 -0.07 -0.05 -0.19 -0.04 1.46 1.11 1ri0A6 LYS 11 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1ri0A6 LYS 11 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.62 1ri0A6 LYS 11 HE2 -0.03 -0.12 0.09 -0.04 2.99 2.89 1ri0A6 LYS 11 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1ri0A6 CYS 12 H -0.03 0.10 0.10 -0.55 8.50 8.12 1ri0A6 CYS 12 HA -0.01 0.03 0.25 -0.75 4.58 4.10 1ri0A6 CYS 12 HB2 -0.04 -0.01 0.12 -0.04 2.97 3.00 1ri0A6 CYS 12 HB3 -0.01 0.05 -0.03 -0.04 2.97 2.94 1ri0A6 GLY 13 H 0.04 0.27 0.14 -0.55 8.43 8.33 1ri0A6 GLY 13 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 1ri0A6 GLY 13 HA3 0.03 0.08 0.48 -0.51 4.01 4.09 1ri0A6 ASP 14 H 0.07 0.27 -0.18 -0.55 8.40 8.01 1ri0A6 ASP 14 HA 0.08 0.17 0.65 -0.75 4.63 4.78 1ri0A6 ASP 14 HB2 0.09 -0.11 0.09 -0.04 2.71 2.74 1ri0A6 ASP 14 HB3 0.16 -0.05 0.05 -0.04 2.70 2.82 1ri0A6 LEU 15 H 0.06 0.22 0.25 -0.55 8.37 8.35 1ri0A6 LEU 15 HA 0.10 0.07 1.00 -0.75 4.35 4.77 1ri0A6 LEU 15 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1ri0A6 LEU 15 HB3 -0.02 0.02 0.16 -0.04 1.64 1.76 1ri0A6 LEU 15 HG -0.17 -0.00 -0.08 -0.04 1.64 1.35 1ri0A6 LEU 15 HD13 -0.19 -0.02 -0.29 -0.04 0.93 0.38 1ri0A6 LEU 15 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1ri0A6 VAL 16 H 0.04 0.66 0.36 -0.55 8.24 8.75 1ri0A6 VAL 16 HA -0.00 0.08 0.60 -0.75 4.13 4.05 1ri0A6 VAL 16 HB 0.12 0.03 0.02 -0.04 2.12 2.25 1ri0A6 VAL 16 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1ri0A6 VAL 16 HG23 0.15 0.01 -0.34 -0.04 0.95 0.73 1ri0A6 PHE 17 H 0.19 0.48 0.26 -0.55 8.34 8.72 1ri0A6 PHE 17 HA -0.01 0.11 0.83 -0.75 4.62 4.79 1ri0A6 PHE 17 HB2 -0.15 0.14 0.20 -0.04 3.15 3.30 1ri0A6 PHE 17 HB3 -0.66 -0.04 -0.03 -0.04 3.06 2.29 1ri0A6 PHE 17 HD2 -0.02 -0.01 -0.31 -0.04 7.28 6.90 1ri0A6 PHE 17 HE2 -0.15 0.04 -0.08 -0.04 7.38 7.15 1ri0A6 PHE 17 HZ -0.18 0.04 -0.01 -0.04 7.32 7.13 1ri0A6 ALA 18 H 0.13 0.58 0.45 -0.55 8.40 9.02 1ri0A6 ALA 18 HA 0.35 0.38 1.03 -0.75 4.34 5.34 1ri0A6 ALA 18 HB3 0.12 -0.02 -0.09 -0.04 1.41 1.37 1ri0A6 LYS 19 H 0.17 0.64 0.28 -0.55 8.42 8.96 1ri0A6 LYS 19 HA 0.33 0.15 0.80 -0.75 4.32 4.85 1ri0A6 LYS 19 HB2 -0.13 -0.07 -0.15 -0.04 1.87 1.49 1ri0A6 LYS 19 HB3 -1.08 0.02 -0.04 -0.04 1.79 0.65 1ri0A6 LYS 19 HG2 -0.14 -0.05 -0.29 -0.04 1.46 0.93 1ri0A6 LYS 19 HG3 -0.09 0.18 -0.18 -0.04 1.46 1.33 1ri0A6 LYS 19 HD2 -0.65 -0.08 -0.03 -0.04 1.69 0.89 1ri0A6 LYS 19 HD3 -0.40 0.05 -0.07 -0.04 1.68 1.22 1ri0A6 LYS 19 HE2 -0.15 -0.03 -0.09 -0.04 2.99 2.67 1ri0A6 LYS 19 HE3 -0.12 0.08 -0.10 -0.04 2.99 2.81 1ri0A6 MET 20 H 0.27 0.40 0.07 -0.55 8.47 8.66 1ri0A6 MET 20 HA 0.02 0.19 0.89 -0.75 4.52 4.87 1ri0A6 MET 20 HB2 0.02 0.00 -0.22 -0.04 2.15 1.91 1ri0A6 MET 20 HB3 0.00 0.01 -0.10 -0.04 2.03 1.90 1ri0A6 MET 20 HG2 -0.17 0.06 0.01 -0.04 2.63 2.49 1ri0A6 MET 20 HG3 -0.14 -0.12 0.17 -0.04 2.56 2.43 1ri0A6 MET 20 HE3 -0.36 0.00 0.00 -0.04 2.10 1.70 1ri0A6 LYS 21 H -0.05 0.15 0.13 -0.55 8.42 8.10 1ri0A6 LYS 21 HA -0.01 0.04 0.44 -0.75 4.32 4.03 1ri0A6 LYS 21 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 1ri0A6 LYS 21 HB3 -0.03 0.01 0.16 -0.04 1.79 1.89 1ri0A6 LYS 21 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.38 1ri0A6 LYS 21 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.36 1ri0A6 LYS 21 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1ri0A6 LYS 21 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1ri0A6 LYS 21 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ri0A6 LYS 21 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1ri0A6 GLY 22 H -0.00 0.15 0.19 -0.55 8.43 8.22 1ri0A6 GLY 22 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.83 1ri0A6 GLY 22 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1ri0A6 TYR 23 H 0.11 0.34 -0.89 -0.55 8.29 7.30 1ri0A6 TYR 23 HA -0.13 0.17 0.83 -0.75 4.56 4.68 1ri0A6 TYR 23 HB2 -0.06 0.02 -0.17 -0.04 3.06 2.81 1ri0A6 TYR 23 HB3 0.04 -0.23 0.01 -0.04 2.98 2.75 1ri0A6 TYR 23 HD2 0.04 0.02 -0.10 -0.04 7.15 7.07 1ri0A6 TYR 23 HE2 -0.27 -0.04 -0.05 -0.04 6.85 6.44 1ri0A6 PRO 24 HA 0.04 0.08 0.51 -0.51 4.44 4.57 1ri0A6 PRO 24 HB2 0.41 0.06 -0.00 -0.04 2.28 2.70 1ri0A6 PRO 24 HB3 0.08 0.00 0.10 -0.04 2.02 2.16 1ri0A6 PRO 24 HG2 -0.38 0.04 0.02 -0.04 2.03 1.67 1ri0A6 PRO 24 HG3 -0.13 0.03 0.07 -0.04 2.03 1.95 1ri0A6 PRO 24 HD2 -1.48 0.05 0.18 -0.04 3.68 2.39 1ri0A6 PRO 24 HD3 -0.42 0.27 0.26 -0.04 3.65 3.73 1ri0A6 HIS 25 H 0.20 0.06 0.10 -0.55 8.41 8.24 1ri0A6 HIS 25 HA 0.27 0.05 0.15 -0.75 4.63 4.35 1ri0A6 HIS 25 HB2 0.02 -0.08 0.10 -0.04 3.26 3.26 1ri0A6 HIS 25 HB3 -0.05 0.03 -0.08 -0.04 3.20 3.06 1ri0A6 HIS 25 HD2 -0.19 -0.07 -0.04 -0.04 6.97 6.63 1ri0A6 HIS 25 HE1 0.16 0.34 0.01 -0.04 7.75 8.21 1ri0A6 TRP 26 H 0.53 0.70 0.33 -0.55 7.97 8.98 1ri0A6 TRP 26 HA 0.17 0.18 0.95 -0.75 4.62 5.16 1ri0A6 TRP 26 HB2 0.35 0.11 0.11 -0.04 3.23 3.76 1ri0A6 TRP 26 HB3 -0.10 -0.13 -0.04 -0.04 3.23 2.92 1ri0A6 TRP 26 HD1 0.29 -0.23 0.04 -0.04 7.22 7.28 1ri0A6 TRP 26 HE1 0.22 0.02 -0.22 -0.04 10.20 10.18 1ri0A6 TRP 26 HE3 0.10 0.17 -0.92 -0.04 7.59 6.90 1ri0A6 TRP 26 HZ2 0.19 -0.31 -0.27 -0.04 7.44 7.01 1ri0A6 TRP 26 HZ3 0.16 -0.10 -0.09 -0.04 7.13 7.05 1ri0A6 TRP 26 HH2 0.19 -0.06 -0.01 -0.04 7.19 7.27 1ri0A6 PRO 27 HA -0.45 0.16 0.66 -0.51 4.44 4.30 1ri0A6 PRO 27 HB2 -0.36 0.03 0.09 -0.04 2.28 2.00 1ri0A6 PRO 27 HB3 -0.69 0.08 0.08 -0.04 2.02 1.45 1ri0A6 PRO 27 HG2 -0.35 -0.05 -0.07 -0.04 2.03 1.52 1ri0A6 PRO 27 HG3 -0.62 0.09 0.07 -0.04 2.03 1.53 1ri0A6 PRO 27 HD2 -0.58 -0.04 0.22 -0.04 3.68 3.24 1ri0A6 PRO 27 HD3 -0.79 0.23 0.25 -0.04 3.65 3.30 1ri0A6 ALA 28 H -0.08 0.46 0.56 -0.55 8.40 8.80 1ri0A6 ALA 28 HA 0.21 0.13 1.15 -0.75 4.34 5.08 1ri0A6 ALA 28 HB3 -0.13 -0.02 -0.27 -0.04 1.41 0.95 1ri0A6 ARG 29 H 0.13 0.67 0.35 -0.55 8.46 9.06 1ri0A6 ARG 29 HA 0.18 0.09 0.89 -0.75 4.34 4.75 1ri0A6 ARG 29 HB2 0.21 0.01 0.10 -0.04 1.90 2.18 1ri0A6 ARG 29 HB3 0.12 -0.02 -0.02 -0.04 1.80 1.84 1ri0A6 ARG 29 HG2 0.15 0.07 -0.11 -0.04 1.67 1.73 1ri0A6 ARG 29 HG3 0.23 0.01 -0.05 -0.04 1.67 1.82 1ri0A6 ARG 29 HD2 0.11 0.18 -0.03 -0.04 3.22 3.44 1ri0A6 ARG 29 HD3 0.10 -0.11 -0.12 -0.04 3.22 3.04 1ri0A6 ILE 30 H 0.14 0.59 0.28 -0.55 8.25 8.70 1ri0A6 ILE 30 HA 0.14 0.17 0.73 -0.75 4.18 4.47 1ri0A6 ILE 30 HB 0.18 0.26 0.09 -0.04 1.89 2.39 1ri0A6 ILE 30 HG12 0.31 0.02 -0.10 -0.04 1.49 1.68 1ri0A6 ILE 30 HG13 0.42 -0.03 -0.19 -0.04 1.21 1.37 1ri0A6 ILE 30 HG23 0.07 -0.06 -0.26 -0.04 0.93 0.64 1ri0A6 ILE 30 HD13 0.10 0.03 -0.03 -0.04 0.88 0.93 1ri0A6 ASP 31 H -0.03 0.73 0.31 -0.55 8.40 8.86 1ri0A6 ASP 31 HA -0.04 0.02 0.62 -0.75 4.63 4.47 1ri0A6 ASP 31 HB2 -0.03 -0.03 -0.51 -0.04 2.71 2.09 1ri0A6 ASP 31 HB3 -0.08 0.06 -0.19 -0.04 2.70 2.44 1ri0A6 GLU 32 H -0.11 0.14 0.13 -0.55 8.60 8.21 1ri0A6 GLU 32 HA -0.36 0.08 0.84 -0.75 4.29 4.10 1ri0A6 GLU 32 HB2 -0.12 -0.06 0.12 -0.04 2.09 1.99 1ri0A6 GLU 32 HB3 -0.09 0.10 -0.03 -0.04 1.99 1.93 1ri0A6 GLU 32 HG2 -0.14 -0.01 0.16 -0.04 2.34 2.31 1ri0A6 GLU 32 HG3 -0.20 -0.04 0.04 -0.04 2.34 2.10 1ri0A6 MET 33 H -0.09 0.11 0.21 -0.55 8.47 8.14 1ri0A6 MET 33 HA -0.05 0.10 0.46 -0.75 4.52 4.27 1ri0A6 MET 33 HB2 -0.01 0.09 -0.03 -0.04 2.15 2.17 1ri0A6 MET 33 HB3 0.02 -0.06 -0.04 -0.04 2.03 1.91 1ri0A6 MET 33 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.58 1ri0A6 MET 33 HG3 0.02 0.00 -0.06 -0.04 2.56 2.48 1ri0A6 MET 33 HE3 0.10 -0.02 0.08 -0.04 2.10 2.22 1ri0A6 PRO 34 HA -0.03 0.13 0.51 -0.51 4.44 4.54 1ri0A6 PRO 34 HB2 -0.03 -0.24 0.10 -0.04 2.28 2.07 1ri0A6 PRO 34 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1ri0A6 PRO 34 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.97 1ri0A6 PRO 34 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1ri0A6 PRO 34 HD2 -0.04 0.09 0.13 -0.04 3.68 3.82 1ri0A6 PRO 34 HD3 -0.06 0.18 0.20 -0.04 3.65 3.93 1ri0A6 GLU 35 H -0.02 0.08 0.15 -0.55 8.60 8.26 1ri0A6 GLU 35 HA -0.02 0.44 0.87 -0.75 4.29 4.83 1ri0A6 GLU 35 HB2 -0.01 0.00 0.19 -0.04 2.09 2.23 1ri0A6 GLU 35 HB3 -0.01 0.05 -0.12 -0.04 1.99 1.88 1ri0A6 GLU 35 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1ri0A6 GLU 35 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1ri0A6 ALA 36 H -0.02 -0.13 0.10 -0.55 8.40 7.81 1ri0A6 ALA 36 HA -0.01 0.28 0.94 -0.75 4.34 4.79 1ri0A6 ALA 36 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.40 1ri0A6 ALA 37 H -0.02 -0.08 0.12 -0.55 8.40 7.87 1ri0A6 ALA 37 HA -0.02 0.14 0.53 -0.75 4.34 4.24 1ri0A6 ALA 37 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1ri0A6 VAL 38 H -0.03 0.04 -0.08 -0.55 8.24 7.62 1ri0A6 VAL 38 HA -0.03 0.21 0.60 -0.75 4.13 4.16 1ri0A6 VAL 38 HB -0.05 0.00 0.10 -0.04 2.12 2.14 1ri0A6 VAL 38 HG13 -0.04 0.06 -0.19 -0.04 0.97 0.76 1ri0A6 VAL 38 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 1ri0A6 LYS 39 H -0.04 0.14 0.10 -0.55 8.42 8.07 1ri0A6 LYS 39 HA -0.02 0.19 0.89 -0.75 4.32 4.63 1ri0A6 LYS 39 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 1ri0A6 LYS 39 HB3 -0.02 0.07 0.08 -0.04 1.79 1.89 1ri0A6 LYS 39 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 1ri0A6 LYS 39 HG3 -0.02 0.04 -0.36 -0.04 1.46 1.07 1ri0A6 LYS 39 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1ri0A6 LYS 39 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.58 1ri0A6 LYS 39 HE2 -0.02 0.08 -0.20 -0.04 2.99 2.82 1ri0A6 LYS 39 HE3 -0.02 -0.17 -0.16 -0.04 2.99 2.60 1ri0A6 SER 40 H -0.01 0.11 0.15 -0.55 8.46 8.16 1ri0A6 SER 40 HA -0.03 0.15 0.70 -0.75 4.49 4.55 1ri0A6 SER 40 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 1ri0A6 SER 40 HB3 0.01 0.06 0.04 -0.04 3.93 3.99 1ri0A6 THR 41 H -0.01 0.12 0.06 -0.55 8.28 7.91 1ri0A6 THR 41 HA -0.01 0.20 0.83 -0.75 4.39 4.66 1ri0A6 THR 41 HB -0.02 -0.09 0.13 -0.04 4.32 4.30 1ri0A6 THR 41 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1ri0A6 ALA 42 H 0.00 0.11 0.09 -0.55 8.40 8.06 1ri0A6 ALA 42 HA 0.02 0.02 0.44 -0.75 4.34 4.06 1ri0A6 ALA 42 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 1ri0A6 ASN 43 H 0.02 0.08 0.18 -0.55 8.53 8.27 1ri0A6 ASN 43 HA 0.01 -0.01 0.40 -0.75 4.76 4.42 1ri0A6 ASN 43 HB2 0.03 -0.04 0.14 -0.04 2.88 2.96 1ri0A6 ASN 43 HB3 0.01 -0.02 0.07 -0.04 2.79 2.82 1ri0A6 ASN 43 HD21 0.06 -0.09 0.18 -0.04 7.03 7.13 1ri0A6 ASN 43 HD22 0.04 -0.03 0.03 -0.04 7.74 7.74 1ri0A6 LYS 44 H 0.09 0.19 0.04 -0.55 8.42 8.19 1ri0A6 LYS 44 HA 0.16 0.13 0.70 -0.75 4.32 4.56 1ri0A6 LYS 44 HB2 0.06 0.14 -0.27 -0.04 1.87 1.76 1ri0A6 LYS 44 HB3 0.07 -0.01 -0.07 -0.04 1.79 1.73 1ri0A6 LYS 44 HG2 0.12 -0.01 -0.36 -0.04 1.46 1.18 1ri0A6 LYS 44 HG3 0.15 0.05 -0.05 -0.04 1.46 1.56 1ri0A6 LYS 44 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.56 1ri0A6 LYS 44 HD3 -0.01 -0.20 0.05 -0.04 1.68 1.48 1ri0A6 LYS 44 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 1ri0A6 LYS 44 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 1ri0A6 TYR 45 H 0.28 0.55 0.26 -0.55 8.29 8.83 1ri0A6 TYR 45 HA 0.07 0.05 0.98 -0.75 4.56 4.90 1ri0A6 TYR 45 HB2 0.13 -0.12 0.01 -0.04 3.06 3.03 1ri0A6 TYR 45 HB3 0.13 0.10 -0.11 -0.04 2.98 3.06 1ri0A6 TYR 45 HD2 0.14 0.16 0.03 -0.04 7.15 7.43 1ri0A6 TYR 45 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1ri0A6 GLN 46 H -0.15 0.22 0.29 -0.55 8.47 8.29 1ri0A6 GLN 46 HA 0.06 0.08 0.76 -0.75 4.36 4.50 1ri0A6 GLN 46 HB2 -0.06 -0.12 -0.44 -0.04 2.15 1.49 1ri0A6 GLN 46 HB3 -0.10 -0.07 -0.73 -0.04 2.02 1.08 1ri0A6 GLN 46 HG2 -0.15 0.00 -0.30 -0.04 2.40 1.91 1ri0A6 GLN 46 HG3 -0.06 -0.00 -0.13 -0.04 2.39 2.15 1ri0A6 GLN 46 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.77 1ri0A6 GLN 46 HE22 -0.08 0.01 -0.12 -0.04 7.69 7.46 1ri0A6 VAL 47 H 0.03 0.45 0.24 -0.55 8.24 8.41 1ri0A6 VAL 47 HA 0.13 0.23 0.91 -0.75 4.13 4.65 1ri0A6 VAL 47 HB 0.18 0.06 -0.01 -0.04 2.12 2.32 1ri0A6 VAL 47 HG13 0.45 -0.04 -0.26 -0.04 0.97 1.09 1ri0A6 VAL 47 HG23 0.22 0.03 -0.28 -0.04 0.95 0.88 1ri0A6 PHE 48 H 0.25 0.78 0.16 -0.55 8.34 8.97 1ri0A6 PHE 48 HA 0.03 0.15 1.01 -0.75 4.62 5.05 1ri0A6 PHE 48 HB2 -0.06 0.02 -0.13 -0.04 3.15 2.94 1ri0A6 PHE 48 HB3 -0.21 -0.06 0.07 -0.04 3.06 2.81 1ri0A6 PHE 48 HD2 -0.11 0.07 -0.27 -0.04 7.28 6.93 1ri0A6 PHE 48 HE2 -0.17 0.02 -0.19 -0.04 7.38 6.99 1ri0A6 PHE 48 HZ -0.18 0.01 -0.07 -0.04 7.32 7.04 1ri0A6 PHE 49 H 0.51 0.70 0.28 -0.55 8.34 9.27 1ri0A6 PHE 49 HA 0.21 0.09 0.60 -0.75 4.62 4.76 1ri0A6 PHE 49 HB2 0.08 0.24 0.23 -0.04 3.15 3.67 1ri0A6 PHE 49 HB3 0.18 -0.22 -0.04 -0.04 3.06 2.94 1ri0A6 PHE 49 HD2 0.04 -0.09 -0.18 -0.04 7.28 7.01 1ri0A6 PHE 49 HE2 0.06 0.00 -0.20 -0.04 7.38 7.20 1ri0A6 PHE 49 HZ 0.10 -0.02 -0.58 -0.04 7.32 6.78 1ri0A6 PHE 50 H 0.34 0.54 0.36 -0.55 8.34 9.03 1ri0A6 PHE 50 HA 0.15 0.14 0.58 -0.75 4.62 4.74 1ri0A6 PHE 50 HB2 -0.01 0.27 0.33 -0.04 3.15 3.70 1ri0A6 PHE 50 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 1ri0A6 PHE 50 HD2 -0.02 0.10 -0.09 -0.04 7.28 7.22 1ri0A6 PHE 50 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.24 1ri0A6 PHE 50 HZ -0.06 0.01 -0.00 -0.04 7.32 7.24 1ri0A6 GLY 51 H 0.42 0.19 0.13 -0.55 8.43 8.63 1ri0A6 GLY 51 HA2 0.37 0.06 0.43 -0.51 4.01 4.36 1ri0A6 GLY 51 HA3 0.84 0.02 0.34 -0.51 4.01 4.70 1ri0A6 THR 52 H 0.49 -0.07 -0.46 -0.55 8.28 7.69 1ri0A6 THR 52 HA 0.24 0.15 0.67 -0.75 4.39 4.70 1ri0A6 THR 52 HB 0.09 0.03 -0.10 -0.04 4.32 4.29 1ri0A6 THR 52 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 1ri0A6 HIS 53 H 0.32 -0.06 -0.46 -0.55 8.41 7.65 1ri0A6 HIS 53 HA 0.00 0.12 0.45 -0.75 4.63 4.45 1ri0A6 HIS 53 HB2 0.09 0.10 -0.24 -0.04 3.26 3.17 1ri0A6 HIS 53 HB3 0.08 0.13 0.32 -0.04 3.20 3.68 1ri0A6 HIS 53 HD2 0.03 -0.03 0.09 -0.04 6.97 7.02 1ri0A6 HIS 53 HE1 -0.17 -0.04 -0.00 -0.04 7.75 7.50 1ri0A6 GLU 54 H 0.21 0.11 0.06 -0.55 8.60 8.43 1ri0A6 GLU 54 HA 0.10 0.23 0.91 -0.75 4.29 4.77 1ri0A6 GLU 54 HB2 -0.03 -0.09 -0.12 -0.04 2.09 1.80 1ri0A6 GLU 54 HB3 -0.05 0.02 -0.08 -0.04 1.99 1.84 1ri0A6 GLU 54 HG2 0.06 0.27 -0.36 -0.04 2.34 2.27 1ri0A6 GLU 54 HG3 0.05 0.02 -0.32 -0.04 2.34 2.05 1ri0A6 THR 55 H -0.11 0.19 0.12 -0.55 8.28 7.93 1ri0A6 THR 55 HA -0.17 0.19 1.06 -0.75 4.39 4.72 1ri0A6 THR 55 HB -0.43 -0.03 0.16 -0.04 4.32 3.98 1ri0A6 THR 55 HG23 -0.36 -0.01 -0.20 -0.04 1.22 0.61 1ri0A6 ALA 56 H -0.11 0.39 0.28 -0.55 8.40 8.41 1ri0A6 ALA 56 HA -0.13 0.16 0.95 -0.75 4.34 4.57 1ri0A6 ALA 56 HB3 -0.49 -0.00 -0.09 -0.04 1.41 0.79 1ri0A6 PHE 57 H 0.05 0.13 0.15 -0.55 8.34 8.12 1ri0A6 PHE 57 HA -0.00 0.12 0.79 -0.75 4.62 4.77 1ri0A6 PHE 57 HB2 -0.00 0.04 0.04 -0.04 3.15 3.18 1ri0A6 PHE 57 HB3 -0.04 -0.02 0.11 -0.04 3.06 3.06 1ri0A6 PHE 57 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 1ri0A6 PHE 57 HE2 -0.02 -0.00 0.02 -0.04 7.38 7.34 1ri0A6 PHE 57 HZ -0.02 -0.01 0.03 -0.04 7.32 7.28 1ri0A6 LEU 58 H 0.15 0.61 0.38 -0.55 8.37 8.96 1ri0A6 LEU 58 HA -0.03 0.11 0.77 -0.75 4.35 4.45 1ri0A6 LEU 58 HB2 0.14 0.04 -0.13 -0.04 1.64 1.65 1ri0A6 LEU 58 HB3 0.10 -0.10 0.07 -0.04 1.64 1.67 1ri0A6 LEU 58 HG -0.16 -0.06 -0.70 -0.04 1.64 0.69 1ri0A6 LEU 58 HD13 0.26 0.08 -0.21 -0.04 0.93 1.02 1ri0A6 LEU 58 HD23 -0.19 0.01 0.10 -0.04 0.89 0.77 1ri0A6 GLY 59 H 0.10 0.04 0.12 -0.55 8.43 8.14 1ri0A6 GLY 59 HA2 0.16 0.19 0.81 -0.51 4.01 4.66 1ri0A6 GLY 59 HA3 0.10 0.05 0.36 -0.51 4.01 4.01 1ri0A6 PRO 60 HA 0.02 0.18 0.52 -0.51 4.44 4.64 1ri0A6 PRO 60 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.30 1ri0A6 PRO 60 HB3 -0.02 0.06 0.07 -0.04 2.02 2.08 1ri0A6 PRO 60 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 1ri0A6 PRO 60 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1ri0A6 PRO 60 HD2 0.04 0.07 0.22 -0.04 3.68 3.98 1ri0A6 PRO 60 HD3 0.02 0.16 0.15 -0.04 3.65 3.93 1ri0A6 LYS 61 H 0.06 0.08 0.02 -0.55 8.42 8.03 1ri0A6 LYS 61 HA 0.10 0.16 0.44 -0.75 4.32 4.27 1ri0A6 LYS 61 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 1ri0A6 LYS 61 HB3 0.04 -0.07 0.09 -0.04 1.79 1.81 1ri0A6 LYS 61 HG2 0.01 0.07 -0.19 -0.04 1.46 1.31 1ri0A6 LYS 61 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1ri0A6 LYS 61 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1ri0A6 LYS 61 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.54 1ri0A6 LYS 61 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1ri0A6 LYS 61 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ri0A6 ASP 62 H 0.08 -0.10 -0.32 -0.55 8.40 7.51 1ri0A6 ASP 62 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1ri0A6 ASP 62 HB2 0.10 -0.19 0.08 -0.04 2.71 2.65 1ri0A6 ASP 62 HB3 0.13 0.07 0.02 -0.04 2.70 2.88 1ri0A6 LEU 63 H 0.15 0.05 -0.77 -0.55 8.37 7.25 1ri0A6 LEU 63 HA 0.31 0.27 0.87 -0.75 4.35 5.04 1ri0A6 LEU 63 HB2 0.15 0.10 0.05 -0.04 1.64 1.91 1ri0A6 LEU 63 HB3 0.07 -0.04 -0.10 -0.04 1.64 1.53 1ri0A6 LEU 63 HG 0.17 -0.05 -0.23 -0.04 1.64 1.49 1ri0A6 LEU 63 HD13 0.23 -0.02 -0.43 -0.04 0.93 0.67 1ri0A6 LEU 63 HD23 0.24 -0.01 -0.22 -0.04 0.89 0.86 1ri0A6 PHE 64 H 0.31 0.47 0.31 -0.55 8.34 8.88 1ri0A6 PHE 64 HA 0.03 0.19 0.91 -0.75 4.62 4.99 1ri0A6 PHE 64 HB2 0.09 0.09 -0.07 -0.04 3.15 3.22 1ri0A6 PHE 64 HB3 -0.17 -0.06 0.04 -0.04 3.06 2.83 1ri0A6 PHE 64 HD2 0.00 0.15 0.07 -0.04 7.28 7.45 1ri0A6 PHE 64 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 1ri0A6 PHE 64 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1ri0A6 PRO 65 HA 0.03 0.23 0.59 -0.51 4.44 4.79 1ri0A6 PRO 65 HB2 -0.09 -0.22 0.16 -0.04 2.28 2.09 1ri0A6 PRO 65 HB3 -0.06 0.21 0.16 -0.04 2.02 2.30 1ri0A6 PRO 65 HG2 -0.32 -0.14 0.11 -0.04 2.03 1.64 1ri0A6 PRO 65 HG3 -0.19 0.15 0.11 -0.04 2.03 2.05 1ri0A6 PRO 65 HD2 -0.96 0.06 0.23 -0.04 3.68 2.96 1ri0A6 PRO 65 HD3 -0.23 0.31 0.21 -0.04 3.65 3.90 1ri0A6 TYR 66 H 0.16 0.24 0.23 -0.55 8.29 8.37 1ri0A6 TYR 66 HA 0.07 0.18 0.60 -0.75 4.56 4.65 1ri0A6 TYR 66 HB2 0.03 0.09 0.12 -0.04 3.06 3.26 1ri0A6 TYR 66 HB3 0.00 0.01 0.20 -0.04 2.98 3.16 1ri0A6 TYR 66 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 1ri0A6 TYR 66 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1ri0A6 GLU 67 H -0.13 0.06 0.01 -0.55 8.60 7.99 1ri0A6 GLU 67 HA -0.63 0.20 0.44 -0.75 4.29 3.54 1ri0A6 GLU 67 HB2 -0.13 -0.02 0.10 -0.04 2.09 1.99 1ri0A6 GLU 67 HB3 -0.16 0.03 -0.07 -0.04 1.99 1.74 1ri0A6 GLU 67 HG2 -0.19 0.05 0.01 -0.04 2.34 2.16 1ri0A6 GLU 67 HG3 -0.29 0.03 -0.00 -0.04 2.34 2.04 1ri0A6 GLU 68 H -0.25 0.00 -0.21 -0.55 8.60 7.60 1ri0A6 GLU 68 HA -0.20 0.17 0.48 -0.75 4.29 3.99 1ri0A6 GLU 68 HB2 -0.35 -0.03 0.08 -0.04 2.09 1.74 1ri0A6 GLU 68 HB3 -0.86 0.05 0.07 -0.04 1.99 1.21 1ri0A6 GLU 68 HG2 -0.47 0.02 -0.11 -0.04 2.34 1.73 1ri0A6 GLU 68 HG3 -0.20 0.01 0.03 -0.04 2.34 2.14 1ri0A6 SER 69 H -0.25 0.41 -0.22 -0.55 8.46 7.85 1ri0A6 SER 69 HA 0.29 -0.01 0.34 -0.75 4.49 4.36 1ri0A6 SER 69 HB2 -0.09 -0.12 0.05 -0.04 3.95 3.75 1ri0A6 SER 69 HB3 0.12 0.08 0.07 -0.04 3.93 4.16 1ri0A6 LYS 70 H -0.11 0.41 -0.43 -0.55 8.42 7.74 1ri0A6 LYS 70 HA -0.00 0.16 0.08 -0.75 4.32 3.80 1ri0A6 LYS 70 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 1ri0A6 LYS 70 HB3 -0.06 0.02 0.11 -0.04 1.79 1.82 1ri0A6 LYS 70 HG2 -0.71 -0.13 0.00 -0.04 1.46 0.58 1ri0A6 LYS 70 HG3 -0.33 0.03 0.04 -0.04 1.46 1.16 1ri0A6 LYS 70 HD2 -0.16 0.03 -0.29 -0.04 1.69 1.23 1ri0A6 LYS 70 HD3 -0.10 0.02 -0.45 -0.04 1.68 1.11 1ri0A6 LYS 70 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.79 1ri0A6 LYS 70 HE3 -0.24 -0.07 -0.05 -0.04 2.99 2.59 1ri0A6 GLU 71 H -0.09 0.03 -0.86 -0.55 8.60 7.13 1ri0A6 GLU 71 HA -0.05 0.00 0.33 -0.75 4.29 3.82 1ri0A6 GLU 71 HB2 -0.10 0.15 0.29 -0.04 2.09 2.38 1ri0A6 GLU 71 HB3 -0.03 0.06 0.13 -0.04 1.99 2.12 1ri0A6 GLU 71 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1ri0A6 GLU 71 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.33 1ri0A6 LYS 72 H 0.09 0.25 -0.27 -0.55 8.42 7.94 1ri0A6 LYS 72 HA 0.13 0.13 0.76 -0.75 4.32 4.59 1ri0A6 LYS 72 HB2 0.13 -0.03 0.02 -0.04 1.87 1.95 1ri0A6 LYS 72 HB3 0.20 -0.03 0.15 -0.04 1.79 2.07 1ri0A6 LYS 72 HG2 0.30 0.06 -0.36 -0.04 1.46 1.42 1ri0A6 LYS 72 HG3 0.12 -0.01 -0.03 -0.04 1.46 1.49 1ri0A6 LYS 72 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1ri0A6 LYS 72 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 1ri0A6 LYS 72 HE2 0.09 -0.07 0.04 -0.04 2.99 3.02 1ri0A6 LYS 72 HE3 -0.26 0.01 -0.05 -0.04 2.99 2.65 1ri0A6 PHE 73 H 0.24 0.19 0.14 -0.55 8.34 8.35 1ri0A6 PHE 73 HA 0.00 0.25 0.89 -0.75 4.62 5.01 1ri0A6 PHE 73 HB2 0.01 -0.07 0.06 -0.04 3.15 3.11 1ri0A6 PHE 73 HB3 -0.01 -0.16 -0.00 -0.04 3.06 2.84 1ri0A6 PHE 73 HD2 0.01 0.14 -0.27 -0.04 7.28 7.12 1ri0A6 PHE 73 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.32 1ri0A6 PHE 73 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 1ri0A6 GLY 74 H 0.13 0.01 0.11 -0.55 8.43 8.14 1ri0A6 GLY 74 HA2 -0.20 -0.08 0.15 -0.51 4.01 3.36 1ri0A6 GLY 74 HA3 -0.01 0.09 0.07 -0.51 4.01 3.65 1ri0A6 LYS 75 H 0.12 -0.01 -0.76 -0.55 8.42 7.22 1ri0A6 LYS 75 HA 0.12 0.23 0.87 -0.75 4.32 4.78 1ri0A6 LYS 75 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1ri0A6 LYS 75 HB3 0.09 0.01 0.01 -0.04 1.79 1.85 1ri0A6 LYS 75 HG2 0.05 0.01 -0.18 -0.04 1.46 1.29 1ri0A6 LYS 75 HG3 0.01 0.06 -0.57 -0.04 1.46 0.92 1ri0A6 LYS 75 HD2 -0.14 0.03 -0.01 -0.04 1.69 1.53 1ri0A6 LYS 75 HD3 -0.05 -0.08 -0.03 -0.04 1.68 1.49 1ri0A6 LYS 75 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.83 1ri0A6 LYS 75 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ri0A6 PRO 76 HA 0.21 0.03 0.46 -0.51 4.44 4.63 1ri0A6 PRO 76 HB2 0.52 0.03 0.00 -0.04 2.28 2.79 1ri0A6 PRO 76 HB3 0.28 -0.14 0.07 -0.04 2.02 2.19 1ri0A6 PRO 76 HG2 0.20 0.01 0.01 -0.04 2.03 2.21 1ri0A6 PRO 76 HG3 0.06 0.10 -0.01 -0.04 2.03 2.14 1ri0A6 PRO 76 HD2 0.38 0.10 0.09 -0.04 3.68 4.22 1ri0A6 PRO 76 HD3 -0.20 0.17 -0.26 -0.04 3.65 3.32 1ri0A6 ASN 77 H 0.24 0.04 0.11 -0.55 8.53 8.37 1ri0A6 ASN 77 HA 0.01 0.06 0.32 -0.75 4.76 4.41 1ri0A6 ASN 77 HB2 0.25 -0.05 0.03 -0.04 2.88 3.07 1ri0A6 ASN 77 HB3 0.07 0.03 -0.01 -0.04 2.79 2.83 1ri0A6 ASN 77 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 1ri0A6 ASN 77 HD22 0.04 0.03 0.03 -0.04 7.74 7.79 1ri0A6 LYS 78 H -0.22 0.13 0.12 -0.55 8.42 7.90 1ri0A6 LYS 78 HA -1.68 0.13 0.64 -0.75 4.32 2.66 1ri0A6 LYS 78 HB2 -0.49 0.09 0.10 -0.04 1.87 1.53 1ri0A6 LYS 78 HB3 -0.23 -0.04 0.22 -0.04 1.79 1.70 1ri0A6 LYS 78 HG2 -0.14 -0.02 0.02 -0.04 1.46 1.28 1ri0A6 LYS 78 HG3 -0.25 0.03 -0.07 -0.04 1.46 1.12 1ri0A6 LYS 78 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1ri0A6 LYS 78 HD3 -0.59 0.07 -0.02 -0.04 1.68 1.09 1ri0A6 LYS 78 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1ri0A6 LYS 78 HE3 0.12 -0.02 -0.01 -0.04 2.99 3.04 1ri0A6 ARG 79 H 0.21 0.31 0.09 -0.55 8.46 8.52 1ri0A6 ARG 79 HA 0.11 0.27 0.74 -0.75 4.34 4.71 1ri0A6 ARG 79 HB2 0.72 -0.01 0.03 -0.04 1.90 2.60 1ri0A6 ARG 79 HB3 0.25 -0.16 0.18 -0.04 1.80 2.03 1ri0A6 ARG 79 HG2 0.19 -0.04 -0.36 -0.04 1.67 1.42 1ri0A6 ARG 79 HG3 0.27 0.08 -0.06 -0.04 1.67 1.91 1ri0A6 ARG 79 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1ri0A6 ARG 79 HD3 0.08 -0.00 0.02 -0.04 3.22 3.27 1ri0A6 LYS 80 H 0.18 0.20 0.18 -0.55 8.42 8.42 1ri0A6 LYS 80 HA 0.14 0.17 0.55 -0.75 4.32 4.42 1ri0A6 LYS 80 HB2 0.11 0.01 0.19 -0.04 1.87 2.15 1ri0A6 LYS 80 HB3 0.13 0.06 0.06 -0.04 1.79 2.00 1ri0A6 LYS 80 HG2 0.07 0.00 0.09 -0.04 1.46 1.58 1ri0A6 LYS 80 HG3 0.06 0.03 0.05 -0.04 1.46 1.57 1ri0A6 LYS 80 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1ri0A6 LYS 80 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1ri0A6 LYS 80 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 1ri0A6 LYS 80 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1ri0A6 GLY 81 H 0.34 0.13 0.03 -0.55 8.43 8.39 1ri0A6 GLY 81 HA2 0.31 0.17 0.43 -0.51 4.01 4.41 1ri0A6 GLY 81 HA3 0.50 0.12 0.28 -0.51 4.01 4.40 1ri0A6 PHE 82 H 0.54 0.02 -1.02 -0.55 8.34 7.33 1ri0A6 PHE 82 HA -0.71 0.14 0.60 -0.75 4.62 3.90 1ri0A6 PHE 82 HB2 -0.10 0.01 0.10 -0.04 3.15 3.11 1ri0A6 PHE 82 HB3 0.08 0.28 0.15 -0.04 3.06 3.53 1ri0A6 PHE 82 HD2 -0.34 0.03 -0.33 -0.04 7.28 6.60 1ri0A6 PHE 82 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.16 1ri0A6 PHE 82 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1ri0A6 SER 83 H 0.33 0.40 -0.01 -0.55 8.46 8.64 1ri0A6 SER 83 HA 0.39 0.11 0.45 -0.75 4.49 4.69 1ri0A6 SER 83 HB2 0.18 0.10 0.16 -0.04 3.95 4.35 1ri0A6 SER 83 HB3 0.09 0.01 0.11 -0.04 3.93 4.10 1ri0A6 GLU 84 H 0.14 0.42 0.03 -0.55 8.60 8.64 1ri0A6 GLU 84 HA 0.11 0.12 0.41 -0.75 4.29 4.17 1ri0A6 GLU 84 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1ri0A6 GLU 84 HB3 0.07 0.02 0.11 -0.04 1.99 2.15 1ri0A6 GLU 84 HG2 0.18 -0.13 0.03 -0.04 2.34 2.38 1ri0A6 GLU 84 HG3 0.14 0.07 -0.39 -0.04 2.34 2.11 1ri0A6 GLY 85 H 0.11 0.08 -0.70 -0.55 8.43 7.38 1ri0A6 GLY 85 HA2 0.13 0.09 0.34 -0.51 4.01 4.06 1ri0A6 GLY 85 HA3 0.02 0.24 0.42 -0.51 4.01 4.18 1ri0A6 LEU 86 H -0.24 0.73 -0.06 -0.55 8.37 8.25 1ri0A6 LEU 86 HA -0.40 0.01 0.47 -0.75 4.35 3.68 1ri0A6 LEU 86 HB2 -0.59 -0.04 0.16 -0.04 1.64 1.14 1ri0A6 LEU 86 HB3 -0.32 0.29 0.25 -0.04 1.64 1.82 1ri0A6 LEU 86 HG -0.24 0.00 0.01 -0.04 1.64 1.37 1ri0A6 LEU 86 HD13 -0.26 0.02 -0.25 -0.04 0.93 0.40 1ri0A6 LEU 86 HD23 -0.41 -0.02 0.07 -0.04 0.89 0.48 1ri0A6 TRP 87 H 0.18 0.29 -0.61 -0.55 7.97 7.27 1ri0A6 TRP 87 HA -0.14 0.04 0.60 -0.75 4.62 4.37 1ri0A6 TRP 87 HB2 -0.06 0.29 0.15 -0.04 3.23 3.57 1ri0A6 TRP 87 HB3 -0.06 0.05 -0.02 -0.04 3.23 3.16 1ri0A6 TRP 87 HD1 -0.06 0.06 0.03 -0.04 7.22 7.21 1ri0A6 TRP 87 HE1 -0.04 -0.01 -0.02 -0.04 10.20 10.09 1ri0A6 TRP 87 HE3 -0.04 0.18 0.02 -0.04 7.59 7.71 1ri0A6 TRP 87 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.33 1ri0A6 TRP 87 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.06 1ri0A6 TRP 87 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1ri0A6 GLU 88 H 0.02 0.18 -0.45 -0.55 8.60 7.80 1ri0A6 GLU 88 HA 0.05 0.15 0.36 -0.75 4.29 4.09 1ri0A6 GLU 88 HB2 0.09 -0.01 0.26 -0.04 2.09 2.39 1ri0A6 GLU 88 HB3 0.22 -0.10 -0.06 -0.04 1.99 2.01 1ri0A6 GLU 88 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 1ri0A6 GLU 88 HG3 0.09 0.01 -0.11 -0.04 2.34 2.29 1ri0A6 ILE 89 H -0.37 0.19 -0.41 -0.55 8.25 7.11 1ri0A6 ILE 89 HA -1.08 0.14 0.73 -0.75 4.18 3.21 1ri0A6 ILE 89 HB -2.71 -0.03 -0.01 -0.04 1.89 -0.90 1ri0A6 ILE 89 HG12 -0.74 -0.01 -0.04 -0.04 1.49 0.66 1ri0A6 ILE 89 HG13 -0.61 -0.06 -0.11 -0.04 1.21 0.39 1ri0A6 ILE 89 HG23 -0.52 0.08 0.10 -0.04 0.93 0.55 1ri0A6 ILE 89 HD13 -0.41 0.01 -0.29 -0.04 0.88 0.15 1ri0A6 GLU 90 H -0.39 0.36 -0.07 -0.55 8.60 7.96 1ri0A6 GLU 90 HA -0.32 0.06 0.53 -0.75 4.29 3.81 1ri0A6 GLU 90 HB2 -0.57 0.19 0.24 -0.04 2.09 1.91 1ri0A6 GLU 90 HB3 -0.52 -0.05 0.02 -0.04 1.99 1.40 1ri0A6 GLU 90 HG2 -0.36 -0.04 0.02 -0.04 2.34 1.93 1ri0A6 GLU 90 HG3 -0.43 0.05 0.08 -0.04 2.34 2.00 1ri0A6 ASN 91 H -0.17 0.39 -0.41 -0.55 8.53 7.79 1ri0A6 ASN 91 HA -0.06 0.13 0.87 -0.75 4.76 4.95 1ri0A6 ASN 91 HB2 0.31 0.08 0.23 -0.04 2.88 3.46 1ri0A6 ASN 91 HB3 0.15 -0.05 0.09 -0.04 2.79 2.94 1ri0A6 ASN 91 HD21 -0.11 -0.06 -0.07 -0.04 7.03 6.76 1ri0A6 ASN 91 HD22 0.15 -0.01 -0.02 -0.04 7.74 7.83 1ri0A6 ASN 92 H -0.06 0.11 -0.27 -0.55 8.53 7.76 1ri0A6 ASN 92 HA 0.02 0.26 0.42 -0.75 4.76 4.70 1ri0A6 ASN 92 HB2 0.04 -0.24 0.04 -0.04 2.88 2.68 1ri0A6 ASN 92 HB3 0.04 0.14 0.09 -0.04 2.79 3.02 1ri0A6 ASN 92 HD21 0.01 -0.18 -0.51 -0.04 7.03 6.32 1ri0A6 ASN 92 HD22 0.00 0.09 -0.10 -0.04 7.74 7.70 1ri0A6 PRO 93 HA 0.02 0.16 0.56 -0.51 4.44 4.67 1ri0A6 PRO 93 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1ri0A6 PRO 93 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1ri0A6 PRO 93 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.05 1ri0A6 PRO 93 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1ri0A6 PRO 93 HD2 0.04 0.01 0.20 -0.04 3.68 3.89 1ri0A6 PRO 93 HD3 0.04 0.26 0.27 -0.04 3.65 4.18 1ri0A6 THR 94 H 0.02 0.11 -0.03 -0.55 8.28 7.83 1ri0A6 THR 94 HA 0.02 0.21 0.51 -0.75 4.39 4.37 1ri0A6 THR 94 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 1ri0A6 THR 94 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 1ri0A6 VAL 95 H 0.03 0.19 -0.13 -0.55 8.24 7.78 1ri0A6 VAL 95 HA 0.03 0.09 0.79 -0.75 4.13 4.30 1ri0A6 VAL 95 HB 0.05 0.04 0.05 -0.04 2.12 2.22 1ri0A6 VAL 95 HG13 0.07 -0.04 -0.16 -0.04 0.97 0.80 1ri0A6 VAL 95 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1ri0A6 LYS 96 H 0.03 -0.03 0.18 -0.55 8.42 8.04 1ri0A6 LYS 96 HA 0.02 0.26 0.89 -0.75 4.32 4.73 1ri0A6 LYS 96 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1ri0A6 LYS 96 HB3 0.02 0.05 -0.13 -0.04 1.79 1.69 1ri0A6 LYS 96 HG2 0.02 -0.16 0.14 -0.04 1.46 1.42 1ri0A6 LYS 96 HG3 0.02 0.01 -0.15 -0.04 1.46 1.29 1ri0A6 LYS 96 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1ri0A6 LYS 96 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1ri0A6 LYS 96 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1ri0A6 LYS 96 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1ri0A6 ALA 97 H 0.03 -0.04 0.15 -0.55 8.40 7.99 1ri0A6 ALA 97 HA 0.03 0.09 0.54 -0.75 4.34 4.25 1ri0A6 ALA 97 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1ri0A6 SER 98 H 0.03 0.37 0.38 -0.55 8.46 8.70 1ri0A6 SER 98 HA 0.06 0.12 0.63 -0.75 4.49 4.54 1ri0A6 SER 98 HB2 0.05 0.01 0.08 -0.04 3.95 4.05 1ri0A6 SER 98 HB3 0.05 -0.00 -0.45 -0.04 3.93 3.48 1ri0A6 GLY 99 H 0.06 0.36 0.26 -0.55 8.43 8.56 1ri0A6 GLY 99 HA2 0.04 0.03 0.68 -0.51 4.01 4.25 1ri0A6 GLY 99 HA3 0.03 0.05 0.30 -0.51 4.01 3.89 1ri0A6 TYR 100 H 0.00 0.08 0.06 -0.55 8.29 7.89 1ri0A6 TYR 100 HA -0.02 0.20 0.59 -0.75 4.56 4.59 1ri0A6 TYR 100 HB2 -0.05 0.09 0.03 -0.04 3.06 3.09 1ri0A6 TYR 100 HB3 -0.03 -0.01 -0.19 -0.04 2.98 2.71 1ri0A6 TYR 100 HD2 -0.03 0.01 0.03 -0.04 7.15 7.12 1ri0A6 TYR 100 HE2 -0.03 -0.00 -0.00 -0.04 6.85 6.78