============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 3 0.900 8.674 27.581 -17.034 -99.200 -91.000 HIS 14 0.900 -3.424 16.249 -13.090 -99.200 -91.000 PHE 21 1.000 11.093 9.720 1.055 -99.200 -91.000 TRP 35 1.040 0.900 16.465 -5.610 -99.200 -91.000 TRP6 35 1.020 3.234 16.568 -6.142 -99.200 -91.000 PHE 37 1.000 -0.181 22.781 -5.094 -99.200 -91.000 TYR 43 0.840 4.126 23.400 -8.683 -99.200 -91.000 TRP 75 1.040 -2.433 11.321 -4.694 -99.200 -91.000 TRP6 75 1.020 -3.981 10.627 -3.002 -99.200 -91.000 TRP 88 1.040 -8.687 15.088 -3.475 -99.200 -91.000 TRP6 88 1.020 -9.069 17.342 -2.755 -99.200 -91.000 TYR 96 0.840 -12.572 19.279 -14.633 -99.200 -91.000 PHE 101 1.000 -0.280 7.527 -9.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y7xA18 GLY 1 HA2 0.00 -0.06 0.11 -0.51 4.01 3.55 1y7xA18 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 1y7xA18 SER 2 H 0.01 0.12 0.01 -0.55 8.46 8.05 1y7xA18 SER 2 HA -0.09 0.17 0.75 -0.75 4.49 4.56 1y7xA18 SER 2 HB2 0.04 -0.07 -0.00 -0.04 3.95 3.88 1y7xA18 SER 2 HB3 -0.19 -0.02 0.04 -0.04 3.93 3.72 1y7xA18 HIS 3 H 0.11 0.05 0.17 -0.55 8.41 8.20 1y7xA18 HIS 3 HA -0.01 0.07 0.76 -0.75 4.63 4.70 1y7xA18 HIS 3 HB2 -0.01 -0.03 0.21 -0.04 3.26 3.39 1y7xA18 HIS 3 HB3 -0.02 0.01 0.07 -0.04 3.20 3.22 1y7xA18 HIS 3 HD2 -0.01 0.02 0.04 -0.04 6.97 6.97 1y7xA18 HIS 3 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1y7xA18 MET 4 H -0.01 0.07 0.21 -0.55 8.47 8.20 1y7xA18 MET 4 HA -0.02 0.18 0.38 -0.75 4.52 4.30 1y7xA18 MET 4 HB2 -0.00 -0.07 -0.01 -0.04 2.15 2.03 1y7xA18 MET 4 HB3 0.04 0.11 -0.55 -0.04 2.03 1.58 1y7xA18 MET 4 HG2 0.01 0.05 -0.20 -0.04 2.63 2.45 1y7xA18 MET 4 HG3 0.00 -0.03 0.11 -0.04 2.56 2.60 1y7xA18 MET 4 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1y7xA18 GLN 5 H 0.00 0.22 0.20 -0.55 8.47 8.35 1y7xA18 GLN 5 HA 0.01 -0.02 0.35 -0.75 4.36 3.93 1y7xA18 GLN 5 HB2 0.01 -0.01 -0.75 -0.04 2.15 1.35 1y7xA18 GLN 5 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 1y7xA18 GLN 5 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 1y7xA18 GLN 5 HG3 0.00 -0.06 0.20 -0.04 2.39 2.49 1y7xA18 GLN 5 HE21 -0.01 -0.10 -0.24 -0.04 6.97 6.59 1y7xA18 GLN 5 HE22 -0.00 0.02 -0.35 -0.04 7.69 7.31 1y7xA18 VAL 6 H -0.01 0.13 0.12 -0.55 8.24 7.93 1y7xA18 VAL 6 HA -0.01 0.18 0.77 -0.75 4.13 4.32 1y7xA18 VAL 6 HB -0.01 0.01 0.01 -0.04 2.12 2.10 1y7xA18 VAL 6 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 1y7xA18 VAL 6 HG23 0.00 0.03 -0.12 -0.04 0.95 0.81 1y7xA18 VAL 7 H -0.01 0.14 0.02 -0.55 8.24 7.85 1y7xA18 VAL 7 HA -0.04 -0.13 0.35 -0.75 4.13 3.55 1y7xA18 VAL 7 HB -0.01 0.01 0.14 -0.04 2.12 2.23 1y7xA18 VAL 7 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 1y7xA18 VAL 7 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 1y7xA18 LEU 8 H -0.07 -0.19 0.21 -0.55 8.37 7.77 1y7xA18 LEU 8 HA -0.03 0.15 0.38 -0.75 4.35 4.09 1y7xA18 LEU 8 HB2 -0.10 -0.22 0.12 -0.04 1.64 1.41 1y7xA18 LEU 8 HB3 -0.05 -0.14 -0.05 -0.04 1.64 1.35 1y7xA18 LEU 8 HG -0.04 0.06 -0.02 -0.04 1.64 1.60 1y7xA18 LEU 8 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 1y7xA18 LEU 8 HD23 -0.09 0.03 -0.25 -0.04 0.89 0.53 1y7xA18 PRO 9 HA 0.00 0.12 0.49 -0.51 4.44 4.54 1y7xA18 PRO 9 HB2 0.01 0.04 0.23 -0.04 2.28 2.52 1y7xA18 PRO 9 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1y7xA18 PRO 9 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1y7xA18 PRO 9 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1y7xA18 PRO 9 HD2 -0.02 0.06 0.11 -0.04 3.68 3.80 1y7xA18 PRO 9 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 1y7xA18 ASN 10 H 0.00 0.52 0.05 -0.55 8.53 8.56 1y7xA18 ASN 10 HA 0.02 -0.03 0.28 -0.75 4.76 4.28 1y7xA18 ASN 10 HB2 0.03 0.06 -0.72 -0.04 2.88 2.20 1y7xA18 ASN 10 HB3 0.04 0.02 0.29 -0.04 2.79 3.10 1y7xA18 ASN 10 HD21 0.05 0.17 -0.23 -0.04 7.03 6.97 1y7xA18 ASN 10 HD22 0.05 -0.23 -0.04 -0.04 7.74 7.48 1y7xA18 THR 11 H -0.02 0.08 -0.11 -0.55 8.28 7.68 1y7xA18 THR 11 HA -0.02 0.17 0.72 -0.75 4.39 4.50 1y7xA18 THR 11 HB -0.03 0.35 0.29 -0.04 4.32 4.89 1y7xA18 THR 11 HG23 0.01 -0.02 -0.40 -0.04 1.22 0.77 1y7xA18 ALA 12 H -0.08 0.65 0.30 -0.55 8.40 8.73 1y7xA18 ALA 12 HA -0.12 0.25 1.02 -0.75 4.34 4.74 1y7xA18 ALA 12 HB3 -0.07 -0.05 -0.35 -0.04 1.41 0.90 1y7xA18 LEU 13 H -0.11 0.42 0.36 -0.55 8.37 8.49 1y7xA18 LEU 13 HA -0.02 0.06 0.99 -0.75 4.35 4.62 1y7xA18 LEU 13 HB2 -0.11 0.11 0.24 -0.04 1.64 1.83 1y7xA18 LEU 13 HB3 -0.13 -0.06 -0.12 -0.04 1.64 1.28 1y7xA18 LEU 13 HG -0.31 -0.02 -0.54 -0.04 1.64 0.73 1y7xA18 LEU 13 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.64 1y7xA18 LEU 13 HD23 -0.38 -0.00 -0.04 -0.04 0.89 0.43 1y7xA18 HIS 14 H 0.01 0.55 0.17 -0.55 8.41 8.60 1y7xA18 HIS 14 HA -0.41 0.15 0.74 -0.75 4.63 4.35 1y7xA18 HIS 14 HB2 -0.20 -0.17 0.21 -0.04 3.26 3.07 1y7xA18 HIS 14 HB3 -0.25 0.04 -0.04 -0.04 3.20 2.91 1y7xA18 HIS 14 HD2 -0.13 -0.01 -0.12 -0.04 6.97 6.66 1y7xA18 HIS 14 HE1 -0.14 0.01 -0.18 -0.04 7.75 7.39 1y7xA18 LEU 15 H -1.02 0.81 0.45 -0.55 8.37 8.07 1y7xA18 LEU 15 HA -0.45 0.10 0.94 -0.75 4.35 4.18 1y7xA18 LEU 15 HB2 -3.05 0.02 0.03 -0.04 1.64 -1.40 1y7xA18 LEU 15 HB3 -1.03 -0.01 -0.14 -0.04 1.64 0.42 1y7xA18 LEU 15 HG -0.90 -0.01 -0.16 -0.04 1.64 0.53 1y7xA18 LEU 15 HD13 -0.51 0.04 -0.27 -0.04 0.93 0.15 1y7xA18 LEU 15 HD23 -0.69 -0.06 -0.35 -0.04 0.89 -0.24 1y7xA18 LYS 16 H -0.16 0.56 0.24 -0.55 8.42 8.50 1y7xA18 LYS 16 HA 0.07 0.30 1.23 -0.75 4.32 5.17 1y7xA18 LYS 16 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 1y7xA18 LYS 16 HB3 0.06 -0.09 0.04 -0.04 1.79 1.75 1y7xA18 LYS 16 HG2 0.09 0.34 -0.19 -0.04 1.46 1.66 1y7xA18 LYS 16 HG3 0.00 -0.10 -0.10 -0.04 1.46 1.22 1y7xA18 LYS 16 HD2 0.06 -0.03 -0.11 -0.04 1.69 1.56 1y7xA18 LYS 16 HD3 0.07 0.02 -0.08 -0.04 1.68 1.65 1y7xA18 LYS 16 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1y7xA18 LYS 16 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1y7xA18 ALA 17 H 0.48 0.33 -0.02 -0.55 8.40 8.64 1y7xA18 ALA 17 HA 0.31 0.10 0.69 -0.75 4.34 4.69 1y7xA18 ALA 17 HB3 0.16 -0.03 0.07 -0.04 1.41 1.58 1y7xA18 LEU 18 H 0.13 0.68 0.42 -0.55 8.37 9.06 1y7xA18 LEU 18 HA 0.09 -0.06 0.65 -0.75 4.35 4.27 1y7xA18 LEU 18 HB2 0.07 0.19 0.09 -0.04 1.64 1.95 1y7xA18 LEU 18 HB3 0.05 -0.06 0.01 -0.04 1.64 1.61 1y7xA18 LEU 18 HG 0.10 0.04 -0.10 -0.04 1.64 1.63 1y7xA18 LEU 18 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 1y7xA18 LEU 18 HD23 0.07 0.00 -0.32 -0.04 0.89 0.60 1y7xA18 LEU 19 H 0.08 0.05 0.15 -0.55 8.37 8.10 1y7xA18 LEU 19 HA -0.01 0.10 0.55 -0.75 4.35 4.24 1y7xA18 LEU 19 HB2 0.06 0.15 -0.58 -0.04 1.64 1.23 1y7xA18 LEU 19 HB3 0.10 -0.06 -0.11 -0.04 1.64 1.53 1y7xA18 LEU 19 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 1y7xA18 LEU 19 HD13 -0.34 -0.04 -0.16 -0.04 0.93 0.35 1y7xA18 LEU 19 HD23 -0.04 0.09 0.17 -0.04 0.89 1.08 1y7xA18 ASP 20 H -0.06 0.22 0.10 -0.55 8.40 8.12 1y7xA18 ASP 20 HA 0.03 -0.10 0.57 -0.75 4.63 4.37 1y7xA18 ASP 20 HB2 -0.05 0.02 0.22 -0.04 2.71 2.85 1y7xA18 ASP 20 HB3 -0.06 0.03 0.19 -0.04 2.70 2.82 1y7xA18 PHE 21 H 0.15 0.39 0.24 -0.55 8.34 8.56 1y7xA18 PHE 21 HA -0.01 0.17 0.86 -0.75 4.62 4.89 1y7xA18 PHE 21 HB2 -0.01 0.07 -0.07 -0.04 3.15 3.10 1y7xA18 PHE 21 HB3 -0.02 -0.14 0.29 -0.04 3.06 3.16 1y7xA18 PHE 21 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1y7xA18 PHE 21 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.26 1y7xA18 PHE 21 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 1y7xA18 GLU 22 H 0.11 0.21 -0.06 -0.55 8.60 8.32 1y7xA18 GLU 22 HA 0.08 -0.12 0.89 -0.75 4.29 4.38 1y7xA18 GLU 22 HB2 0.06 0.02 0.01 -0.04 2.09 2.14 1y7xA18 GLU 22 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 1y7xA18 GLU 22 HG2 0.04 -0.09 -0.05 -0.04 2.34 2.20 1y7xA18 GLU 22 HG3 0.05 -0.00 -0.14 -0.04 2.34 2.21 1y7xA18 ASP 23 H 0.05 0.02 0.17 -0.55 8.40 8.09 1y7xA18 ASP 23 HA 0.05 0.20 0.51 -0.75 4.63 4.64 1y7xA18 ASP 23 HB2 0.00 -0.01 0.15 -0.04 2.71 2.81 1y7xA18 ASP 23 HB3 0.01 -0.12 0.10 -0.04 2.70 2.65 1y7xA18 LYS 24 H 0.02 0.19 0.13 -0.55 8.42 8.20 1y7xA18 LYS 24 HA 0.02 0.18 0.43 -0.75 4.32 4.19 1y7xA18 LYS 24 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1y7xA18 LYS 24 HB3 0.01 0.02 0.11 -0.04 1.79 1.90 1y7xA18 LYS 24 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1y7xA18 LYS 24 HG3 0.01 -0.09 -0.13 -0.04 1.46 1.21 1y7xA18 LYS 24 HD2 0.01 0.04 -0.07 -0.04 1.69 1.62 1y7xA18 LYS 24 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1y7xA18 LYS 24 HE2 0.00 -0.06 -0.14 -0.04 2.99 2.75 1y7xA18 LYS 24 HE3 0.00 0.03 -0.15 -0.04 2.99 2.84 1y7xA18 ASP 25 H 0.01 -0.07 -0.68 -0.55 8.40 7.10 1y7xA18 ASP 25 HA 0.00 0.11 0.35 -0.75 4.63 4.33 1y7xA18 ASP 25 HB2 0.00 -0.12 -0.02 -0.04 2.71 2.53 1y7xA18 ASP 25 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1y7xA18 GLY 26 H 0.01 0.15 -0.52 -0.55 8.43 7.53 1y7xA18 GLY 26 HA2 0.01 0.05 0.23 -0.51 4.01 3.80 1y7xA18 GLY 26 HA3 0.01 0.21 0.74 -0.51 4.01 4.46 1y7xA18 ASP 27 H 0.01 0.04 -0.27 -0.55 8.40 7.64 1y7xA18 ASP 27 HA 0.02 0.04 0.38 -0.75 4.63 4.32 1y7xA18 ASP 27 HB2 0.01 0.01 -0.66 -0.04 2.71 2.03 1y7xA18 ASP 27 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 1y7xA18 LYS 28 H 0.04 0.08 0.05 -0.55 8.42 8.03 1y7xA18 LYS 28 HA 0.02 0.14 0.79 -0.75 4.32 4.51 1y7xA18 LYS 28 HB2 0.01 -0.13 0.16 -0.04 1.87 1.87 1y7xA18 LYS 28 HB3 0.05 0.15 0.57 -0.04 1.79 2.52 1y7xA18 LYS 28 HG2 -0.04 0.18 0.20 -0.04 1.46 1.76 1y7xA18 LYS 28 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1y7xA18 LYS 28 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1y7xA18 LYS 28 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 1y7xA18 LYS 28 HE2 -0.13 -0.01 -0.25 -0.04 2.99 2.56 1y7xA18 LYS 28 HE3 -0.08 -0.07 -0.44 -0.04 2.99 2.36 1y7xA18 VAL 29 H 0.07 0.54 0.34 -0.55 8.24 8.64 1y7xA18 VAL 29 HA 0.10 0.22 0.91 -0.75 4.13 4.61 1y7xA18 VAL 29 HB 0.10 0.07 0.16 -0.04 2.12 2.41 1y7xA18 VAL 29 HG13 -0.01 0.01 0.10 -0.04 0.97 1.04 1y7xA18 VAL 29 HG23 0.19 -0.07 0.03 -0.04 0.95 1.06 1y7xA18 VAL 30 H 0.10 0.26 -0.05 -0.55 8.24 8.00 1y7xA18 VAL 30 HA 0.07 -0.02 0.86 -0.75 4.13 4.29 1y7xA18 VAL 30 HB 0.05 0.05 0.00 -0.04 2.12 2.17 1y7xA18 VAL 30 HG13 0.06 0.06 -0.40 -0.04 0.97 0.65 1y7xA18 VAL 30 HG23 0.06 0.02 -0.02 -0.04 0.95 0.98 1y7xA18 ALA 31 H 0.07 0.44 -0.26 -0.55 8.40 8.10 1y7xA18 ALA 31 HA 0.06 -0.22 0.33 -0.75 4.34 3.76 1y7xA18 ALA 31 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1y7xA18 GLY 32 H 0.11 -0.11 -0.03 -0.55 8.43 7.85 1y7xA18 GLY 32 HA2 0.10 0.09 0.30 -0.51 4.01 4.00 1y7xA18 GLY 32 HA3 0.11 0.06 0.32 -0.51 4.01 3.99 1y7xA18 ASP 33 H 0.15 0.25 0.30 -0.55 8.40 8.56 1y7xA18 ASP 33 HA 0.23 0.05 0.52 -0.75 4.63 4.68 1y7xA18 ASP 33 HB2 0.11 -0.06 0.25 -0.04 2.71 2.97 1y7xA18 ASP 33 HB3 0.16 0.05 0.33 -0.04 2.70 3.20 1y7xA18 GLU 34 H 0.20 0.21 0.19 -0.55 8.60 8.65 1y7xA18 GLU 34 HA 0.13 0.39 1.07 -0.75 4.29 5.13 1y7xA18 GLU 34 HB2 -0.22 -0.04 -0.04 -0.04 2.09 1.76 1y7xA18 GLU 34 HB3 -0.01 0.11 -0.16 -0.04 1.99 1.89 1y7xA18 GLU 34 HG2 -0.74 -0.11 0.18 -0.04 2.34 1.63 1y7xA18 GLU 34 HG3 -0.78 -0.01 -0.04 -0.04 2.34 1.46 1y7xA18 TRP 35 H -0.28 0.71 0.41 -0.55 7.97 8.27 1y7xA18 TRP 35 HA 0.09 -0.08 0.67 -0.75 4.62 4.54 1y7xA18 TRP 35 HB2 0.18 -0.00 0.09 -0.04 3.23 3.45 1y7xA18 TRP 35 HB3 -0.01 -0.10 -0.29 -0.04 3.23 2.79 1y7xA18 TRP 35 HD1 -0.21 0.24 -0.05 -0.04 7.22 7.15 1y7xA18 TRP 35 HE1 -0.59 -0.03 -0.16 -0.04 10.20 9.38 1y7xA18 TRP 35 HE3 -0.09 -0.18 -0.19 -0.04 7.59 7.09 1y7xA18 TRP 35 HZ2 -0.24 0.01 -0.14 -0.04 7.44 7.03 1y7xA18 TRP 35 HZ3 -0.03 -0.07 -0.34 -0.04 7.13 6.64 1y7xA18 TRP 35 HH2 -0.01 -0.01 -0.24 -0.04 7.19 6.89 1y7xA18 LEU 36 H 0.05 0.02 0.16 -0.55 8.37 8.05 1y7xA18 LEU 36 HA -0.51 0.20 0.62 -0.75 4.35 3.91 1y7xA18 LEU 36 HB2 -0.57 0.02 -0.13 -0.04 1.64 0.92 1y7xA18 LEU 36 HB3 -0.27 -0.05 -0.02 -0.04 1.64 1.26 1y7xA18 LEU 36 HG -0.18 -0.01 -0.40 -0.04 1.64 1.01 1y7xA18 LEU 36 HD13 -0.17 0.03 -0.51 -0.04 0.93 0.24 1y7xA18 LEU 36 HD23 -0.15 0.02 -0.48 -0.04 0.89 0.24 1y7xA18 PHE 37 H -0.14 0.41 0.19 -0.55 8.34 8.25 1y7xA18 PHE 37 HA -0.07 0.19 0.91 -0.75 4.62 4.89 1y7xA18 PHE 37 HB2 -0.42 0.05 -0.10 -0.04 3.15 2.64 1y7xA18 PHE 37 HB3 -0.31 -0.12 0.21 -0.04 3.06 2.80 1y7xA18 PHE 37 HD2 -0.32 -0.03 -0.07 -0.04 7.28 6.82 1y7xA18 PHE 37 HE2 0.18 0.01 -0.09 -0.04 7.38 7.44 1y7xA18 PHE 37 HZ 0.11 -0.01 -0.10 -0.04 7.32 7.28 1y7xA18 GLU 38 H 0.20 0.20 0.04 -0.55 8.60 8.50 1y7xA18 GLU 38 HA -0.04 0.09 0.57 -0.75 4.29 4.16 1y7xA18 GLU 38 HB2 -0.11 -0.02 -0.01 -0.04 2.09 1.90 1y7xA18 GLU 38 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1y7xA18 GLU 38 HG2 0.04 0.07 -0.19 -0.04 2.34 2.22 1y7xA18 GLU 38 HG3 0.12 -0.05 -0.10 -0.04 2.34 2.27 1y7xA18 GLY 39 H -0.09 0.64 0.36 -0.55 8.43 8.79 1y7xA18 GLY 39 HA2 -0.11 -0.02 0.43 -0.51 4.01 3.81 1y7xA18 GLY 39 HA3 -0.08 0.06 0.49 -0.51 4.01 3.98 1y7xA18 PRO 40 HA -1.38 0.14 0.26 -0.51 4.44 2.95 1y7xA18 PRO 40 HB2 -0.36 0.06 0.01 -0.04 2.28 1.96 1y7xA18 PRO 40 HB3 -1.20 0.02 -0.04 -0.04 2.02 0.76 1y7xA18 PRO 40 HG2 -0.22 0.06 -0.16 -0.04 2.03 1.66 1y7xA18 PRO 40 HG3 -0.27 -0.06 0.12 -0.04 2.03 1.78 1y7xA18 PRO 40 HD2 -0.20 0.10 0.13 -0.04 3.68 3.67 1y7xA18 PRO 40 HD3 -0.28 0.20 0.07 -0.04 3.65 3.60 1y7xA18 GLY 41 H -0.18 0.03 -0.91 -0.55 8.43 6.81 1y7xA18 GLY 41 HA2 -0.05 0.17 0.06 -0.51 4.01 3.68 1y7xA18 GLY 41 HA3 -0.06 -0.11 -0.55 -0.51 4.01 2.78 1y7xA18 THR 42 H -0.06 0.12 -0.43 -0.55 8.28 7.36 1y7xA18 THR 42 HA 0.01 0.25 0.56 -0.75 4.39 4.45 1y7xA18 THR 42 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 1y7xA18 THR 42 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1y7xA18 TYR 43 H 0.06 0.64 -0.71 -0.55 8.29 7.72 1y7xA18 TYR 43 HA 0.16 0.01 0.55 -0.75 4.56 4.53 1y7xA18 TYR 43 HB2 0.08 -0.10 -0.01 -0.04 3.06 2.99 1y7xA18 TYR 43 HB3 -0.11 0.32 0.11 -0.04 2.98 3.26 1y7xA18 TYR 43 HD2 0.22 0.02 -0.14 -0.04 7.15 7.21 1y7xA18 TYR 43 HE2 0.09 -0.02 -0.17 -0.04 6.85 6.71 1y7xA18 ILE 44 H -0.33 0.14 0.15 -0.55 8.25 7.67 1y7xA18 ILE 44 HA -0.28 0.16 0.92 -0.75 4.18 4.22 1y7xA18 ILE 44 HB -0.12 -0.03 0.05 -0.04 1.89 1.75 1y7xA18 ILE 44 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1y7xA18 ILE 44 HG13 -0.07 -0.00 -0.01 -0.04 1.21 1.09 1y7xA18 ILE 44 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 1y7xA18 ILE 44 HD13 -0.03 0.02 -0.48 -0.04 0.88 0.36 1y7xA18 PRO 45 HA -0.14 0.04 0.39 -0.51 4.44 4.22 1y7xA18 PRO 45 HB2 0.03 0.04 0.07 -0.04 2.28 2.39 1y7xA18 PRO 45 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1y7xA18 PRO 45 HG2 0.04 0.03 0.18 -0.04 2.03 2.23 1y7xA18 PRO 45 HG3 0.10 0.04 0.15 -0.04 2.03 2.28 1y7xA18 PRO 45 HD2 -0.08 0.09 0.25 -0.04 3.68 3.90 1y7xA18 PRO 45 HD3 -0.14 0.12 0.27 -0.04 3.65 3.86 1y7xA18 ARG 46 H 0.00 0.18 0.25 -0.55 8.46 8.33 1y7xA18 ARG 46 HA 0.00 0.17 0.88 -0.75 4.34 4.63 1y7xA18 ARG 46 HB2 0.02 0.15 0.10 -0.04 1.90 2.12 1y7xA18 ARG 46 HB3 0.05 -0.16 0.03 -0.04 1.80 1.69 1y7xA18 ARG 46 HG2 0.01 -0.08 0.10 -0.04 1.67 1.66 1y7xA18 ARG 46 HG3 -0.01 0.08 -0.05 -0.04 1.67 1.65 1y7xA18 ARG 46 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1y7xA18 ARG 46 HD3 0.03 0.05 -0.00 -0.04 3.22 3.25 1y7xA18 LYS 47 H 0.02 0.16 0.18 -0.55 8.42 8.22 1y7xA18 LYS 47 HA 0.04 0.11 0.38 -0.75 4.32 4.10 1y7xA18 LYS 47 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1y7xA18 LYS 47 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 1y7xA18 LYS 47 HG2 0.02 -0.18 0.12 -0.04 1.46 1.38 1y7xA18 LYS 47 HG3 0.02 0.08 -0.19 -0.04 1.46 1.34 1y7xA18 LYS 47 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1y7xA18 LYS 47 HD3 0.01 0.01 0.06 -0.04 1.68 1.71 1y7xA18 LYS 47 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1y7xA18 LYS 47 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1y7xA18 GLU 48 H 0.05 -0.04 -0.40 -0.55 8.60 7.66 1y7xA18 GLU 48 HA 0.05 0.11 0.40 -0.75 4.29 4.10 1y7xA18 GLU 48 HB2 0.04 -0.05 0.07 -0.04 2.09 2.12 1y7xA18 GLU 48 HB3 0.08 -0.00 -0.02 -0.04 1.99 2.01 1y7xA18 GLU 48 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 1y7xA18 GLU 48 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1y7xA18 VAL 49 H 0.11 0.61 -0.34 -0.55 8.24 8.06 1y7xA18 VAL 49 HA 0.16 -0.02 0.93 -0.75 4.13 4.45 1y7xA18 VAL 49 HB 0.36 0.02 -0.30 -0.04 2.12 2.17 1y7xA18 VAL 49 HG13 0.31 0.01 -0.41 -0.04 0.97 0.84 1y7xA18 VAL 49 HG23 0.34 -0.03 -0.23 -0.04 0.95 0.99 1y7xA18 GLU 50 H 0.09 0.67 0.34 -0.55 8.60 9.15 1y7xA18 GLU 50 HA 0.07 0.13 0.91 -0.75 4.29 4.64 1y7xA18 GLU 50 HB2 0.05 0.00 0.01 -0.04 2.09 2.11 1y7xA18 GLU 50 HB3 0.03 0.08 -0.08 -0.04 1.99 1.97 1y7xA18 GLU 50 HG2 0.04 -0.01 0.08 -0.04 2.34 2.41 1y7xA18 GLU 50 HG3 0.05 0.02 -0.14 -0.04 2.34 2.23 1y7xA18 VAL 51 H 0.05 0.12 0.11 -0.55 8.24 7.97 1y7xA18 VAL 51 HA -0.02 -0.01 0.42 -0.75 4.13 3.77 1y7xA18 VAL 51 HB -0.03 0.01 0.10 -0.04 2.12 2.15 1y7xA18 VAL 51 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1y7xA18 VAL 51 HG23 0.08 0.00 0.04 -0.04 0.95 1.03 1y7xA18 VAL 52 H -0.14 0.46 0.45 -0.55 8.24 8.46 1y7xA18 VAL 52 HA -0.05 0.13 0.78 -0.75 4.13 4.23 1y7xA18 VAL 52 HB -0.09 -0.09 0.02 -0.04 2.12 1.91 1y7xA18 VAL 52 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 1y7xA18 VAL 52 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.56 1y7xA18 GLU 53 H -0.12 0.42 0.37 -0.55 8.60 8.73 1y7xA18 GLU 53 HA -0.14 0.21 0.80 -0.75 4.29 4.41 1y7xA18 GLU 53 HB2 -0.70 -0.07 -0.04 -0.04 2.09 1.24 1y7xA18 GLU 53 HB3 -0.30 0.05 0.12 -0.04 1.99 1.83 1y7xA18 GLU 53 HG2 -0.12 0.23 -0.85 -0.04 2.34 1.55 1y7xA18 GLU 53 HG3 -0.13 -0.08 -0.17 -0.04 2.34 1.91 1y7xA18 ILE 54 H -0.16 0.25 0.23 -0.55 8.25 8.02 1y7xA18 ILE 54 HA -0.11 0.06 1.06 -0.75 4.18 4.44 1y7xA18 ILE 54 HB -0.07 0.01 0.01 -0.04 1.89 1.80 1y7xA18 ILE 54 HG12 -0.09 -0.13 -0.17 -0.04 1.49 1.05 1y7xA18 ILE 54 HG13 -0.07 0.15 -0.08 -0.04 1.21 1.18 1y7xA18 ILE 54 HG23 -0.07 0.02 -0.06 -0.04 0.93 0.79 1y7xA18 ILE 54 HD13 -0.08 0.05 -0.36 -0.04 0.88 0.45 1y7xA18 ILE 55 H -0.08 0.58 0.38 -0.55 8.25 8.58 1y7xA18 ILE 55 HA -0.07 0.10 0.95 -0.75 4.18 4.41 1y7xA18 ILE 55 HB -0.09 -0.11 -0.20 -0.04 1.89 1.45 1y7xA18 ILE 55 HG12 -0.11 0.05 0.10 -0.04 1.49 1.50 1y7xA18 ILE 55 HG13 -0.14 -0.02 0.01 -0.04 1.21 1.01 1y7xA18 ILE 55 HG23 -0.19 0.00 0.02 -0.04 0.93 0.72 1y7xA18 ILE 55 HD13 -0.25 0.04 0.08 -0.04 0.88 0.71 1y7xA18 GLN 56 H 0.01 0.13 0.16 -0.55 8.47 8.22 1y7xA18 GLN 56 HA 0.00 0.08 0.71 -0.75 4.36 4.41 1y7xA18 GLN 56 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 1y7xA18 GLN 56 HB3 0.04 0.05 0.14 -0.04 2.02 2.22 1y7xA18 GLN 56 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1y7xA18 GLN 56 HG3 -0.01 0.00 -0.14 -0.04 2.39 2.21 1y7xA18 GLN 56 HE21 -0.02 0.06 -0.07 -0.04 6.97 6.90 1y7xA18 GLN 56 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.60 1y7xA18 ALA 57 H 0.06 0.18 0.19 -0.55 8.40 8.29 1y7xA18 ALA 57 HA 0.30 -0.04 0.88 -0.75 4.34 4.73 1y7xA18 ALA 57 HB3 0.09 0.18 0.32 -0.04 1.41 1.96 1y7xA18 THR 58 H 0.22 -0.07 0.04 -0.55 8.28 7.92 1y7xA18 THR 58 HA 0.02 0.08 0.27 -0.75 4.39 4.01 1y7xA18 THR 58 HB 0.03 0.27 0.25 -0.04 4.32 4.84 1y7xA18 THR 58 HG23 0.04 -0.02 -0.45 -0.04 1.22 0.75 1y7xA18 ILE 59 H -0.00 0.11 -0.04 -0.55 8.25 7.77 1y7xA18 ILE 59 HA -0.10 0.09 0.48 -0.75 4.18 3.90 1y7xA18 ILE 59 HB -0.36 0.25 -0.03 -0.04 1.89 1.72 1y7xA18 ILE 59 HG12 -0.10 -0.00 -0.36 -0.04 1.49 0.99 1y7xA18 ILE 59 HG13 -0.13 -0.00 -0.01 -0.04 1.21 1.02 1y7xA18 ILE 59 HG23 -0.66 -0.03 -0.18 -0.04 0.93 0.03 1y7xA18 ILE 59 HD13 -0.24 -0.00 -0.06 -0.04 0.88 0.54 1y7xA18 ILE 60 H 0.02 0.33 0.24 -0.55 8.25 8.29 1y7xA18 ILE 60 HA 0.00 0.08 0.59 -0.75 4.18 4.10 1y7xA18 ILE 60 HB 0.09 0.09 0.20 -0.04 1.89 2.22 1y7xA18 ILE 60 HG12 0.06 -0.05 0.18 -0.04 1.49 1.63 1y7xA18 ILE 60 HG13 0.12 -0.08 0.12 -0.04 1.21 1.33 1y7xA18 ILE 60 HG23 0.03 0.05 0.05 -0.04 0.93 1.02 1y7xA18 ILE 60 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1y7xA18 ARG 61 H 0.01 0.09 0.14 -0.55 8.46 8.15 1y7xA18 ARG 61 HA 0.02 0.20 0.77 -0.75 4.34 4.58 1y7xA18 ARG 61 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 1y7xA18 ARG 61 HB3 0.01 -0.16 0.14 -0.04 1.80 1.75 1y7xA18 ARG 61 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1y7xA18 ARG 61 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 1y7xA18 ARG 61 HD2 0.00 0.07 -0.30 -0.04 3.22 2.95 1y7xA18 ARG 61 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1y7xA18 GLN 62 H 0.01 0.05 0.15 -0.55 8.47 8.14 1y7xA18 GLN 62 HA 0.02 0.58 0.74 -0.75 4.36 4.95 1y7xA18 GLN 62 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 1y7xA18 GLN 62 HB3 0.01 -0.19 0.24 -0.04 2.02 2.04 1y7xA18 GLN 62 HG2 0.01 0.08 -0.24 -0.04 2.40 2.21 1y7xA18 GLN 62 HG3 0.02 0.01 -0.08 -0.04 2.39 2.30 1y7xA18 GLN 62 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1y7xA18 GLN 62 HE22 0.01 0.04 -0.07 -0.04 7.69 7.62 1y7xA18 ASN 63 H 0.01 0.04 0.15 -0.55 8.53 8.18 1y7xA18 ASN 63 HA -0.00 0.05 0.39 -0.75 4.76 4.44 1y7xA18 ASN 63 HB2 0.00 -0.08 0.17 -0.04 2.88 2.93 1y7xA18 ASN 63 HB3 -0.00 -0.14 0.15 -0.04 2.79 2.76 1y7xA18 ASN 63 HD21 -0.00 0.54 0.19 -0.04 7.03 7.72 1y7xA18 ASN 63 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1y7xA18 GLN 64 H 0.00 -0.09 -0.34 -0.55 8.47 7.49 1y7xA18 GLN 64 HA -0.01 0.01 0.61 -0.75 4.36 4.22 1y7xA18 GLN 64 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.12 1y7xA18 GLN 64 HB3 0.00 -0.08 -0.00 -0.04 2.02 1.90 1y7xA18 GLN 64 HG2 0.00 -0.07 -0.06 -0.04 2.40 2.23 1y7xA18 GLN 64 HG3 -0.01 0.16 -0.23 -0.04 2.39 2.27 1y7xA18 GLN 64 HE21 -0.01 0.68 0.09 -0.04 6.97 7.69 1y7xA18 GLN 64 HE22 -0.01 -0.12 -0.42 -0.04 7.69 7.10 1y7xA18 ALA 65 H -0.02 0.80 0.53 -0.55 8.40 9.16 1y7xA18 ALA 65 HA -0.04 0.24 1.04 -0.75 4.34 4.83 1y7xA18 ALA 65 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.34 1y7xA18 LEU 66 H -0.09 0.67 0.33 -0.55 8.37 8.73 1y7xA18 LEU 66 HA -0.05 0.16 1.06 -0.75 4.35 4.76 1y7xA18 LEU 66 HB2 -0.05 -0.07 0.18 -0.04 1.64 1.65 1y7xA18 LEU 66 HB3 -0.02 0.06 0.06 -0.04 1.64 1.69 1y7xA18 LEU 66 HG -0.01 0.09 -0.57 -0.04 1.64 1.10 1y7xA18 LEU 66 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 1y7xA18 LEU 66 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1y7xA18 ARG 67 H -0.08 0.21 0.12 -0.55 8.46 8.16 1y7xA18 ARG 67 HA -0.21 0.02 0.82 -0.75 4.34 4.21 1y7xA18 ARG 67 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.86 1y7xA18 ARG 67 HB3 -0.08 0.07 -0.04 -0.04 1.80 1.71 1y7xA18 ARG 67 HG2 -0.08 0.04 -0.08 -0.04 1.67 1.51 1y7xA18 ARG 67 HG3 -0.11 -0.08 -0.24 -0.04 1.67 1.21 1y7xA18 ARG 67 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.97 1y7xA18 ARG 67 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.06 1y7xA18 LEU 68 H -0.23 0.48 0.42 -0.55 8.37 8.49 1y7xA18 LEU 68 HA -0.04 0.25 0.99 -0.75 4.35 4.79 1y7xA18 LEU 68 HB2 0.09 0.04 0.08 -0.04 1.64 1.80 1y7xA18 LEU 68 HB3 0.01 0.01 -0.24 -0.04 1.64 1.38 1y7xA18 LEU 68 HG -0.21 0.01 -0.19 -0.04 1.64 1.21 1y7xA18 LEU 68 HD13 0.24 -0.02 -0.10 -0.04 0.93 1.01 1y7xA18 LEU 68 HD23 -0.02 0.06 -0.41 -0.04 0.89 0.47 1y7xA18 ARG 69 H -0.03 0.62 0.28 -0.55 8.46 8.78 1y7xA18 ARG 69 HA 0.10 0.05 1.04 -0.75 4.34 4.77 1y7xA18 ARG 69 HB2 0.03 -0.05 -0.09 -0.04 1.90 1.75 1y7xA18 ARG 69 HB3 0.01 0.01 0.03 -0.04 1.80 1.80 1y7xA18 ARG 69 HG2 0.05 0.15 -0.14 -0.04 1.67 1.69 1y7xA18 ARG 69 HG3 0.10 0.08 0.14 -0.04 1.67 1.96 1y7xA18 ARG 69 HD2 0.05 0.03 -0.04 -0.04 3.22 3.23 1y7xA18 ARG 69 HD3 0.03 -0.08 -0.05 -0.04 3.22 3.07 1y7xA18 ALA 70 H 0.20 0.55 0.34 -0.55 8.40 8.94 1y7xA18 ALA 70 HA -0.19 0.06 0.57 -0.75 4.34 4.02 1y7xA18 ALA 70 HB3 0.52 0.06 0.19 -0.04 1.41 2.14 1y7xA18 ARG 71 H -0.03 1.09 0.60 -0.55 8.46 9.57 1y7xA18 ARG 71 HA 0.00 0.08 0.60 -0.75 4.34 4.27 1y7xA18 ARG 71 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 1y7xA18 ARG 71 HB3 -0.02 0.07 0.13 -0.04 1.80 1.93 1y7xA18 ARG 71 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.44 1y7xA18 ARG 71 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.68 1y7xA18 ARG 71 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1y7xA18 ARG 71 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1y7xA18 LYS 72 H 0.06 0.23 0.14 -0.55 8.42 8.29 1y7xA18 LYS 72 HA -0.01 0.05 0.65 -0.75 4.32 4.25 1y7xA18 LYS 72 HB2 -0.18 -0.02 0.08 -0.04 1.87 1.71 1y7xA18 LYS 72 HB3 -0.15 0.08 -0.24 -0.04 1.79 1.44 1y7xA18 LYS 72 HG2 -0.28 -0.08 0.26 -0.04 1.46 1.32 1y7xA18 LYS 72 HG3 -0.86 0.10 -0.03 -0.04 1.46 0.62 1y7xA18 LYS 72 HD2 -0.26 -0.01 -0.10 -0.04 1.69 1.29 1y7xA18 LYS 72 HD3 -0.74 -0.02 0.02 -0.04 1.68 0.90 1y7xA18 LYS 72 HE2 -0.39 0.01 -0.03 -0.04 2.99 2.54 1y7xA18 LYS 72 HE3 -0.86 0.02 -0.03 -0.04 2.99 2.08 1y7xA18 GLU 73 H 0.03 0.10 0.15 -0.55 8.60 8.33 1y7xA18 GLU 73 HA 0.17 0.06 0.21 -0.75 4.29 3.97 1y7xA18 GLU 73 HB2 0.05 -0.03 0.27 -0.04 2.09 2.34 1y7xA18 GLU 73 HB3 0.04 -0.19 0.27 -0.04 1.99 2.07 1y7xA18 GLU 73 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1y7xA18 GLU 73 HG3 0.04 0.13 0.06 -0.04 2.34 2.53 1y7xA18 CYS 74 H 0.09 0.13 0.07 -0.55 8.50 8.25 1y7xA18 CYS 74 HA 0.14 -0.06 0.31 -0.75 4.58 4.22 1y7xA18 CYS 74 HB2 0.50 0.25 0.36 -0.04 2.97 4.04 1y7xA18 CYS 74 HB3 0.33 -0.06 0.07 -0.04 2.97 3.27 1y7xA18 TRP 75 H 0.70 0.59 -0.59 -0.55 7.97 8.13 1y7xA18 TRP 75 HA 0.08 0.18 0.60 -0.75 4.62 4.72 1y7xA18 TRP 75 HB2 0.06 0.01 0.23 -0.04 3.23 3.50 1y7xA18 TRP 75 HB3 0.33 0.14 0.19 -0.04 3.23 3.86 1y7xA18 TRP 75 HD1 0.04 0.13 0.27 -0.04 7.22 7.63 1y7xA18 TRP 75 HE1 -0.04 -0.00 -0.05 -0.04 10.20 10.07 1y7xA18 TRP 75 HE3 0.11 0.10 -0.05 -0.04 7.59 7.71 1y7xA18 TRP 75 HZ2 0.06 0.04 -0.14 -0.04 7.44 7.35 1y7xA18 TRP 75 HZ3 0.09 0.19 -0.30 -0.04 7.13 7.07 1y7xA18 TRP 75 HH2 0.19 -0.08 -0.33 -0.04 7.19 6.92 1y7xA18 ASP 76 H -0.25 0.23 0.16 -0.55 8.40 7.99 1y7xA18 ASP 76 HA -0.63 -0.07 0.55 -0.75 4.63 3.72 1y7xA18 ASP 76 HB2 -0.54 -0.24 -0.40 -0.04 2.71 1.49 1y7xA18 ASP 76 HB3 -0.40 0.12 0.12 -0.04 2.70 2.50 1y7xA18 ARG 77 H -0.86 0.09 0.07 -0.55 8.46 7.20 1y7xA18 ARG 77 HA -0.57 0.18 0.52 -0.75 4.34 3.71 1y7xA18 ARG 77 HB2 -1.03 0.02 -0.01 -0.04 1.90 0.84 1y7xA18 ARG 77 HB3 -0.36 -0.04 0.01 -0.04 1.80 1.38 1y7xA18 ARG 77 HG2 0.32 -0.02 -0.09 -0.04 1.67 1.83 1y7xA18 ARG 77 HG3 0.13 0.04 -0.08 -0.04 1.67 1.72 1y7xA18 ARG 77 HD2 -0.12 0.01 -0.19 -0.04 3.22 2.88 1y7xA18 ARG 77 HD3 -0.16 0.06 0.14 -0.04 3.22 3.22 1y7xA18 ASP 78 H -0.42 -0.05 -0.03 -0.55 8.40 7.35 1y7xA18 ASP 78 HA -0.23 0.20 0.54 -0.75 4.63 4.38 1y7xA18 ASP 78 HB2 -0.25 -0.10 0.07 -0.04 2.71 2.38 1y7xA18 ASP 78 HB3 -0.21 -0.00 -0.06 -0.04 2.70 2.39 1y7xA18 GLY 79 H -0.52 -0.08 -0.42 -0.55 8.43 6.86 1y7xA18 GLY 79 HA2 -0.83 0.09 0.17 -0.51 4.01 2.93 1y7xA18 GLY 79 HA3 -0.40 0.19 0.67 -0.51 4.01 3.95 1y7xA18 LYS 80 H -0.28 0.06 -0.18 -0.55 8.42 7.46 1y7xA18 LYS 80 HA -0.20 0.12 0.31 -0.75 4.32 3.80 1y7xA18 LYS 80 HB2 -0.25 -0.04 0.07 -0.04 1.87 1.62 1y7xA18 LYS 80 HB3 -0.25 0.04 0.16 -0.04 1.79 1.70 1y7xA18 LYS 80 HG2 -0.16 0.01 -0.03 -0.04 1.46 1.24 1y7xA18 LYS 80 HG3 -0.16 0.00 -0.02 -0.04 1.46 1.24 1y7xA18 LYS 80 HD2 -0.09 0.02 0.02 -0.04 1.69 1.59 1y7xA18 LYS 80 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1y7xA18 LYS 80 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.91 1y7xA18 LYS 80 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.83 1y7xA18 GLU 81 H -0.35 0.17 0.08 -0.55 8.60 7.95 1y7xA18 GLU 81 HA -0.28 0.20 0.82 -0.75 4.29 4.28 1y7xA18 GLU 81 HB2 -0.54 -0.04 0.13 -0.04 2.09 1.60 1y7xA18 GLU 81 HB3 -0.25 0.01 0.06 -0.04 1.99 1.77 1y7xA18 GLU 81 HG2 -0.49 -0.21 -0.59 -0.04 2.34 1.01 1y7xA18 GLU 81 HG3 -0.75 0.00 -0.05 -0.04 2.34 1.50 1y7xA18 ARG 82 H -0.24 0.23 0.00 -0.55 8.46 7.90 1y7xA18 ARG 82 HA -0.15 0.19 0.90 -0.75 4.34 4.53 1y7xA18 ARG 82 HB2 -0.30 -0.05 0.04 -0.04 1.90 1.54 1y7xA18 ARG 82 HB3 -0.15 0.07 0.10 -0.04 1.80 1.78 1y7xA18 ARG 82 HG2 -0.22 -0.06 -0.38 -0.04 1.67 0.97 1y7xA18 ARG 82 HG3 -0.20 -0.01 -0.04 -0.04 1.67 1.38 1y7xA18 ARG 82 HD2 -0.11 0.03 0.03 -0.04 3.22 3.13 1y7xA18 ARG 82 HD3 -0.11 -0.06 0.17 -0.04 3.22 3.17 1y7xA18 VAL 83 H -0.06 0.12 0.15 -0.55 8.24 7.91 1y7xA18 VAL 83 HA 0.01 0.12 0.67 -0.75 4.13 4.18 1y7xA18 VAL 83 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1y7xA18 VAL 83 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 1y7xA18 VAL 83 HG23 0.02 -0.00 0.13 -0.04 0.95 1.06 1y7xA18 THR 84 H 0.07 0.15 0.15 -0.55 8.28 8.10 1y7xA18 THR 84 HA 0.26 0.16 0.23 -0.75 4.39 4.29 1y7xA18 THR 84 HB 0.09 -0.21 -0.18 -0.04 4.32 3.99 1y7xA18 THR 84 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.15 1y7xA18 GLY 85 H 0.06 -0.12 -0.51 -0.55 8.43 7.32 1y7xA18 GLY 85 HA2 0.07 0.12 0.37 -0.51 4.01 4.06 1y7xA18 GLY 85 HA3 0.04 -0.06 0.25 -0.51 4.01 3.74 1y7xA18 GLU 86 H 0.12 0.21 -0.65 -0.55 8.60 7.73 1y7xA18 GLU 86 HA 0.08 0.06 0.50 -0.75 4.29 4.18 1y7xA18 GLU 86 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.04 1y7xA18 GLU 86 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 1y7xA18 GLU 86 HG2 0.35 0.07 -0.06 -0.04 2.34 2.66 1y7xA18 GLU 86 HG3 0.08 -0.03 -0.35 -0.04 2.34 2.01 1y7xA18 GLU 87 H 0.20 0.18 0.21 -0.55 8.60 8.64 1y7xA18 GLU 87 HA 0.46 -0.00 0.71 -0.75 4.29 4.71 1y7xA18 GLU 87 HB2 0.12 0.18 0.14 -0.04 2.09 2.49 1y7xA18 GLU 87 HB3 0.15 0.12 -0.28 -0.04 1.99 1.94 1y7xA18 GLU 87 HG2 0.10 -0.02 -0.03 -0.04 2.34 2.35 1y7xA18 GLU 87 HG3 0.13 -0.03 -0.12 -0.04 2.34 2.27 1y7xA18 TRP 88 H 0.40 0.47 0.25 -0.55 7.97 8.54 1y7xA18 TRP 88 HA 0.16 0.13 0.96 -0.75 4.62 5.11 1y7xA18 TRP 88 HB2 0.31 0.02 0.01 -0.04 3.23 3.53 1y7xA18 TRP 88 HB3 0.52 -0.07 -0.04 -0.04 3.23 3.60 1y7xA18 TRP 88 HD1 -0.02 -0.06 -0.09 -0.04 7.22 7.01 1y7xA18 TRP 88 HE1 0.01 0.02 -0.12 -0.04 10.20 10.06 1y7xA18 TRP 88 HE3 0.11 -0.08 0.08 -0.04 7.59 7.66 1y7xA18 TRP 88 HZ2 0.04 -0.14 -0.02 -0.04 7.44 7.27 1y7xA18 TRP 88 HZ3 0.07 -0.06 0.04 -0.04 7.13 7.14 1y7xA18 TRP 88 HH2 0.06 -0.12 0.03 -0.04 7.19 7.11 1y7xA18 LEU 89 H -0.38 0.14 0.19 -0.55 8.37 7.77 1y7xA18 LEU 89 HA -0.59 0.01 1.04 -0.75 4.35 4.06 1y7xA18 LEU 89 HB2 -0.24 -0.01 0.03 -0.04 1.64 1.38 1y7xA18 LEU 89 HB3 -0.38 0.02 -0.04 -0.04 1.64 1.19 1y7xA18 LEU 89 HG -0.21 -0.09 0.04 -0.04 1.64 1.33 1y7xA18 LEU 89 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 1y7xA18 LEU 89 HD23 -0.24 0.04 -0.26 -0.04 0.89 0.39 1y7xA18 VAL 90 H -0.48 0.67 0.36 -0.55 8.24 8.25 1y7xA18 VAL 90 HA -0.58 0.13 0.94 -0.75 4.13 3.87 1y7xA18 VAL 90 HB -0.12 -0.01 0.25 -0.04 2.12 2.20 1y7xA18 VAL 90 HG13 0.17 -0.05 0.01 -0.04 0.97 1.07 1y7xA18 VAL 90 HG23 -0.17 0.07 -0.18 -0.04 0.95 0.63 1y7xA18 THR 91 H -0.02 0.14 0.02 -0.55 8.28 7.87 1y7xA18 THR 91 HA -0.03 0.27 0.73 -0.75 4.39 4.61 1y7xA18 THR 91 HB -0.02 0.08 0.13 -0.04 4.32 4.47 1y7xA18 THR 91 HG23 -0.12 -0.02 -0.34 -0.04 1.22 0.70 1y7xA18 THR 92 H 0.06 0.04 0.04 -0.55 8.28 7.86 1y7xA18 THR 92 HA 0.07 0.12 0.53 -0.75 4.39 4.36 1y7xA18 THR 92 HB 0.12 -0.05 -0.03 -0.04 4.32 4.31 1y7xA18 THR 92 HG23 0.10 -0.01 -0.28 -0.04 1.22 0.98 1y7xA18 VAL 93 H 0.05 0.15 -0.04 -0.55 8.24 7.85 1y7xA18 VAL 93 HA 0.03 0.12 0.55 -0.75 4.13 4.07 1y7xA18 VAL 93 HB 0.03 0.04 0.19 -0.04 2.12 2.34 1y7xA18 VAL 93 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 1y7xA18 VAL 93 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 1y7xA18 GLY 94 H 0.05 0.30 -0.55 -0.55 8.43 7.69 1y7xA18 GLY 94 HA2 0.03 0.34 0.41 -0.51 4.01 4.29 1y7xA18 GLY 94 HA3 0.03 0.18 0.90 -0.51 4.01 4.61 1y7xA18 ALA 95 H 0.09 0.29 0.03 -0.55 8.40 8.26 1y7xA18 ALA 95 HA 0.22 -0.19 0.55 -0.75 4.34 4.17 1y7xA18 ALA 95 HB3 0.11 0.08 -0.09 -0.04 1.41 1.48 1y7xA18 TYR 96 H 0.19 0.30 0.02 -0.55 8.29 8.24 1y7xA18 TYR 96 HA 0.07 -0.02 0.39 -0.75 4.56 4.24 1y7xA18 TYR 96 HB2 0.04 0.03 0.03 -0.04 3.06 3.12 1y7xA18 TYR 96 HB3 0.03 0.12 -0.06 -0.04 2.98 3.03 1y7xA18 TYR 96 HD2 0.03 -0.22 -0.11 -0.04 7.15 6.81 1y7xA18 TYR 96 HE2 0.02 0.11 -0.00 -0.04 6.85 6.94 1y7xA18 LEU 97 H 0.12 0.11 0.01 -0.55 8.37 8.05 1y7xA18 LEU 97 HA -0.17 0.27 0.72 -0.75 4.35 4.42 1y7xA18 LEU 97 HB2 0.28 -0.07 0.08 -0.04 1.64 1.89 1y7xA18 LEU 97 HB3 0.13 -0.01 -0.05 -0.04 1.64 1.67 1y7xA18 LEU 97 HG -0.05 0.12 -0.19 -0.04 1.64 1.47 1y7xA18 LEU 97 HD13 0.08 -0.01 -0.27 -0.04 0.93 0.69 1y7xA18 LEU 97 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.62 1y7xA18 PRO 98 HA 0.04 0.04 0.41 -0.51 4.44 4.43 1y7xA18 PRO 98 HB2 0.07 0.12 0.14 -0.04 2.28 2.57 1y7xA18 PRO 98 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 1y7xA18 PRO 98 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1y7xA18 PRO 98 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1y7xA18 PRO 98 HD2 -0.23 0.06 0.13 -0.04 3.68 3.60 1y7xA18 PRO 98 HD3 -0.59 0.28 -0.13 -0.04 3.65 3.17 1y7xA18 ALA 99 H 0.02 0.27 0.16 -0.55 8.40 8.30 1y7xA18 ALA 99 HA -0.31 -0.05 0.18 -0.75 4.34 3.40 1y7xA18 ALA 99 HB3 -0.22 -0.01 0.07 -0.04 1.41 1.21 1y7xA18 VAL 100 H -0.42 -0.05 0.10 -0.55 8.24 7.33 1y7xA18 VAL 100 HA -0.16 0.28 0.72 -0.75 4.13 4.22 1y7xA18 VAL 100 HB -0.56 -0.03 0.08 -0.04 2.12 1.57 1y7xA18 VAL 100 HG13 -0.44 0.03 -0.11 -0.04 0.97 0.41 1y7xA18 VAL 100 HG23 -0.42 -0.02 -0.24 -0.04 0.95 0.22 1y7xA18 PHE 101 H -0.50 0.08 0.13 -0.55 8.34 7.49 1y7xA18 PHE 101 HA -0.11 0.24 0.72 -0.75 4.62 4.71 1y7xA18 PHE 101 HB2 0.02 -0.04 0.22 -0.04 3.15 3.31 1y7xA18 PHE 101 HB3 0.03 -0.01 0.37 -0.04 3.06 3.40 1y7xA18 PHE 101 HD2 0.14 0.05 -0.11 -0.04 7.28 7.32 1y7xA18 PHE 101 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.38 1y7xA18 PHE 101 HZ 0.08 0.04 -0.02 -0.04 7.32 7.38 1y7xA18 GLU 102 H -0.36 0.08 -0.61 -0.55 8.60 7.17 1y7xA18 GLU 102 HA -0.35 0.38 0.92 -0.75 4.29 4.48 1y7xA18 GLU 102 HB2 -0.50 -0.17 -0.01 -0.04 2.09 1.38 1y7xA18 GLU 102 HB3 -0.19 0.05 -0.18 -0.04 1.99 1.63 1y7xA18 GLU 102 HG2 -1.99 0.04 -0.42 -0.04 2.34 -0.07 1y7xA18 GLU 102 HG3 -2.02 -0.07 -0.17 -0.04 2.34 0.03 1y7xA18 GLU 103 H -0.09 0.54 0.26 -0.55 8.60 8.76 1y7xA18 GLU 103 HA -0.03 0.14 0.73 -0.75 4.29 4.37 1y7xA18 GLU 103 HB2 -0.03 0.03 0.07 -0.04 2.09 2.13 1y7xA18 GLU 103 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 1y7xA18 GLU 103 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.08 1y7xA18 GLU 103 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 1y7xA18 VAL 104 H -0.01 0.12 0.15 -0.55 8.24 7.96 1y7xA18 VAL 104 HA -0.02 0.21 0.70 -0.75 4.13 4.26 1y7xA18 VAL 104 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1y7xA18 VAL 104 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1y7xA18 VAL 104 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1y7xA18 LEU 105 H -0.03 0.50 0.36 -0.55 8.37 8.65 1y7xA18 LEU 105 HA -0.01 0.15 0.70 -0.75 4.35 4.43 1y7xA18 LEU 105 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 1y7xA18 LEU 105 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 1y7xA18 LEU 105 HG -0.00 0.01 -0.03 -0.04 1.64 1.57 1y7xA18 LEU 105 HD13 -0.01 0.05 -0.37 -0.04 0.93 0.56 1y7xA18 LEU 105 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 1y7xA18 ASP 106 H -0.02 0.13 0.07 -0.55 8.40 8.04 1y7xA18 ASP 106 HA -0.01 0.05 0.26 -0.75 4.63 4.18 1y7xA18 ASP 106 HB2 -0.02 -0.02 -0.64 -0.04 2.71 1.99 1y7xA18 ASP 106 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.71 1y7xA18 LEU 107 H -0.01 0.24 0.20 -0.55 8.37 8.25 1y7xA18 LEU 107 HA -0.02 0.19 1.00 -0.75 4.35 4.76 1y7xA18 LEU 107 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1y7xA18 LEU 107 HB3 -0.01 -0.00 -0.20 -0.04 1.64 1.39 1y7xA18 LEU 107 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 1y7xA18 LEU 107 HD13 -0.01 -0.02 0.12 -0.04 0.93 0.98 1y7xA18 LEU 107 HD23 -0.01 0.01 -0.34 -0.04 0.89 0.51 1y7xA18 VAL 108 H -0.02 0.65 0.38 -0.55 8.24 8.70 1y7xA18 VAL 108 HA -0.02 0.16 0.92 -0.75 4.13 4.44 1y7xA18 VAL 108 HB -0.03 -0.00 -0.18 -0.04 2.12 1.87 1y7xA18 VAL 108 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 1y7xA18 VAL 108 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1y7xA18 ASP 109 H -0.01 0.21 0.10 -0.55 8.40 8.15 1y7xA18 ASP 109 HA -0.01 0.05 0.79 -0.75 4.63 4.70 1y7xA18 ASP 109 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 1y7xA18 ASP 109 HB3 -0.01 0.04 -0.07 -0.04 2.70 2.63 1y7xA18 ALA 110 H -0.01 0.39 -0.19 -0.55 8.40 8.04 1y7xA18 ALA 110 HA -0.01 0.02 0.35 -0.75 4.34 3.95 1y7xA18 ALA 110 HB3 -0.01 -0.05 0.23 -0.04 1.41 1.54 1y7xA18 VAL 111 H -0.00 0.08 0.06 -0.55 8.24 7.83 1y7xA18 VAL 111 HA -0.00 0.19 0.77 -0.75 4.13 4.34 1y7xA18 VAL 111 HB -0.00 -0.06 0.00 -0.04 2.12 2.02 1y7xA18 VAL 111 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.95 1y7xA18 VAL 111 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 1y7xA18 ILE 112 H -0.00 0.18 0.12 -0.55 8.25 8.00 1y7xA18 ILE 112 HA -0.00 0.17 0.83 -0.75 4.18 4.42 1y7xA18 ILE 112 HB -0.00 0.03 0.01 -0.04 1.89 1.90 1y7xA18 ILE 112 HG12 -0.00 0.02 -0.09 -0.04 1.49 1.38 1y7xA18 ILE 112 HG13 -0.00 -0.04 -0.57 -0.04 1.21 0.55 1y7xA18 ILE 112 HG23 -0.00 -0.00 0.04 -0.04 0.93 0.92 1y7xA18 ILE 112 HD13 -0.00 0.03 -0.08 -0.04 0.88 0.79 1y7xA18 LEU 113 H -0.00 0.14 0.05 -0.55 8.37 8.01 1y7xA18 LEU 113 HA -0.00 0.21 0.49 -0.75 4.35 4.29 1y7xA18 LEU 113 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.70 1y7xA18 LEU 113 HB3 -0.00 0.04 0.07 -0.04 1.64 1.71 1y7xA18 LEU 113 HG 0.00 -0.03 -0.12 -0.04 1.64 1.46 1y7xA18 LEU 113 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1y7xA18 LEU 113 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85