============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 10 0.840 -11.977 -1.952 0.403 -99.200 -91.000 PHE 17 1.000 10.662 0.823 -6.566 -99.200 -91.000 PHE 35 1.000 -0.229 9.630 2.829 -99.200 -91.000 TYR 46 0.840 13.105 -6.378 -0.107 -99.200 -91.000 PHE 53 1.000 -6.566 3.728 5.784 -99.200 -91.000 PHE 71 1.000 4.925 10.835 -1.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x60A18 LEU 1 HA 0.00 -0.04 0.15 -0.75 4.35 3.71 1x60A18 LEU 1 HB2 0.00 -0.03 0.03 -0.04 1.64 1.59 1x60A18 LEU 1 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 1x60A18 LEU 1 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 1x60A18 LEU 1 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1x60A18 LEU 1 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1x60A18 LYS 2 H 0.00 0.19 0.08 -0.55 8.42 8.14 1x60A18 LYS 2 HA 0.00 0.06 0.60 -0.75 4.32 4.24 1x60A18 LYS 2 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1x60A18 LYS 2 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1x60A18 LYS 2 HG2 0.00 0.04 -0.18 -0.04 1.46 1.28 1x60A18 LYS 2 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 1x60A18 LYS 2 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1x60A18 LYS 2 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1x60A18 LYS 2 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 1x60A18 LYS 2 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x60A18 LYS 3 H 0.00 0.29 0.22 -0.55 8.42 8.38 1x60A18 LYS 3 HA 0.00 0.08 0.40 -0.75 4.32 4.05 1x60A18 LYS 3 HB2 0.00 0.12 -0.55 -0.04 1.87 1.40 1x60A18 LYS 3 HB3 0.01 -0.12 -0.03 -0.04 1.79 1.60 1x60A18 LYS 3 HG2 0.01 -0.17 0.12 -0.04 1.46 1.37 1x60A18 LYS 3 HG3 0.00 0.10 0.19 -0.04 1.46 1.71 1x60A18 LYS 3 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1x60A18 LYS 3 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1x60A18 LYS 3 HE2 0.00 0.34 0.03 -0.04 2.99 3.32 1x60A18 LYS 3 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1x60A18 THR 4 H 0.01 0.10 0.13 -0.55 8.28 7.96 1x60A18 THR 4 HA 0.01 0.12 0.53 -0.75 4.39 4.29 1x60A18 THR 4 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 1x60A18 THR 4 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1x60A18 SER 5 H 0.01 -0.03 -0.02 -0.55 8.46 7.88 1x60A18 SER 5 HA 0.01 -0.05 0.36 -0.75 4.49 4.06 1x60A18 SER 5 HB2 0.01 -0.00 -0.38 -0.04 3.95 3.54 1x60A18 SER 5 HB3 0.01 0.15 0.15 -0.04 3.93 4.20 1x60A18 SER 6 H 0.02 0.17 0.08 -0.55 8.46 8.18 1x60A18 SER 6 HA 0.05 0.16 0.74 -0.75 4.49 4.69 1x60A18 SER 6 HB2 0.05 -0.06 0.01 -0.04 3.95 3.90 1x60A18 SER 6 HB3 0.09 0.02 -0.05 -0.04 3.93 3.96 1x60A18 SER 7 H 0.02 0.28 0.13 -0.55 8.46 8.34 1x60A18 SER 7 HA -0.02 0.15 0.67 -0.75 4.49 4.53 1x60A18 SER 7 HB2 -0.01 -0.04 -0.29 -0.04 3.95 3.58 1x60A18 SER 7 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.78 1x60A18 GLY 8 H -0.07 0.16 0.18 -0.55 8.43 8.15 1x60A18 GLY 8 HA2 -0.10 0.10 0.47 -0.51 4.01 3.97 1x60A18 GLY 8 HA3 -0.17 0.07 0.66 -0.51 4.01 4.06 1x60A18 LEU 9 H -0.24 0.19 0.22 -0.55 8.37 7.99 1x60A18 LEU 9 HA -0.27 0.16 0.80 -0.75 4.35 4.28 1x60A18 LEU 9 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.57 1x60A18 LEU 9 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 1x60A18 LEU 9 HG -0.05 -0.04 -0.08 -0.04 1.64 1.43 1x60A18 LEU 9 HD13 -0.04 0.06 0.04 -0.04 0.93 0.94 1x60A18 LEU 9 HD23 -0.07 0.03 -0.26 -0.04 0.89 0.55 1x60A18 TYR 10 H -0.04 0.47 0.14 -0.55 8.29 8.31 1x60A18 TYR 10 HA 0.03 0.27 0.94 -0.75 4.56 5.04 1x60A18 TYR 10 HB2 0.10 0.01 -0.21 -0.04 3.06 2.92 1x60A18 TYR 10 HB3 0.05 -0.03 -0.06 -0.04 2.98 2.90 1x60A18 TYR 10 HD2 0.03 -0.00 -0.63 -0.04 7.15 6.51 1x60A18 TYR 10 HE2 0.01 0.18 -0.01 -0.04 6.85 6.99 1x60A18 LYS 11 H 0.09 0.56 0.35 -0.55 8.42 8.85 1x60A18 LYS 11 HA 0.08 0.29 1.17 -0.75 4.32 5.11 1x60A18 LYS 11 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1x60A18 LYS 11 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1x60A18 LYS 11 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.21 1x60A18 LYS 11 HG3 0.00 -0.12 -0.53 -0.04 1.46 0.77 1x60A18 LYS 11 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 1x60A18 LYS 11 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.52 1x60A18 LYS 11 HE2 -0.04 -0.03 -0.15 -0.04 2.99 2.73 1x60A18 LYS 11 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.82 1x60A18 VAL 12 H 0.04 0.63 0.24 -0.55 8.24 8.60 1x60A18 VAL 12 HA 0.04 0.33 1.17 -0.75 4.13 4.92 1x60A18 VAL 12 HB 0.01 0.09 0.13 -0.04 2.12 2.31 1x60A18 VAL 12 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1x60A18 VAL 12 HG23 0.06 0.02 0.20 -0.04 0.95 1.19 1x60A18 GLN 13 H 0.03 0.82 0.48 -0.55 8.47 9.25 1x60A18 GLN 13 HA 0.03 0.12 1.15 -0.75 4.36 4.90 1x60A18 GLN 13 HB2 0.01 -0.00 -0.16 -0.04 2.15 1.96 1x60A18 GLN 13 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1x60A18 GLN 13 HG2 -0.02 -0.11 -0.06 -0.04 2.40 2.17 1x60A18 GLN 13 HG3 0.00 0.21 -0.08 -0.04 2.39 2.48 1x60A18 GLN 13 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1x60A18 GLN 13 HE22 -0.03 0.01 -0.12 -0.04 7.69 7.51 1x60A18 ILE 14 H 0.04 0.53 0.34 -0.55 8.25 8.61 1x60A18 ILE 14 HA 0.07 0.51 0.87 -0.75 4.18 4.87 1x60A18 ILE 14 HB 0.13 -0.07 -0.03 -0.04 1.89 1.89 1x60A18 ILE 14 HG12 0.06 0.14 0.06 -0.04 1.49 1.71 1x60A18 ILE 14 HG13 0.06 -0.04 -0.15 -0.04 1.21 1.04 1x60A18 ILE 14 HG23 0.15 -0.03 -0.36 -0.04 0.93 0.65 1x60A18 ILE 14 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.65 1x60A18 GLY 15 H -0.00 0.14 0.15 -0.55 8.43 8.17 1x60A18 GLY 15 HA2 -0.14 0.06 0.33 -0.51 4.01 3.75 1x60A18 GLY 15 HA3 -0.11 0.16 0.64 -0.51 4.01 4.19 1x60A18 ALA 16 H -0.80 0.31 0.24 -0.55 8.40 7.60 1x60A18 ALA 16 HA -0.21 0.20 0.93 -0.75 4.34 4.50 1x60A18 ALA 16 HB3 -0.14 -0.02 -0.14 -0.04 1.41 1.07 1x60A18 PHE 17 H 0.10 0.80 0.40 -0.55 8.34 9.08 1x60A18 PHE 17 HA 0.04 0.16 0.76 -0.75 4.62 4.82 1x60A18 PHE 17 HB2 0.02 0.04 0.02 -0.04 3.15 3.19 1x60A18 PHE 17 HB3 0.02 -0.03 0.16 -0.04 3.06 3.17 1x60A18 PHE 17 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 1x60A18 PHE 17 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 1x60A18 PHE 17 HZ 0.02 0.08 -0.03 -0.04 7.32 7.35 1x60A18 LYS 18 H 0.18 0.22 0.20 -0.55 8.42 8.46 1x60A18 LYS 18 HA 0.17 0.17 0.60 -0.75 4.32 4.51 1x60A18 LYS 18 HB2 0.09 -0.02 0.17 -0.04 1.87 2.07 1x60A18 LYS 18 HB3 0.09 -0.02 0.06 -0.04 1.79 1.87 1x60A18 LYS 18 HG2 0.10 0.23 0.29 -0.04 1.46 2.05 1x60A18 LYS 18 HG3 0.07 -0.04 0.07 -0.04 1.46 1.52 1x60A18 LYS 18 HD2 0.05 0.01 0.05 -0.04 1.69 1.76 1x60A18 LYS 18 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1x60A18 LYS 18 HE2 0.07 0.02 0.06 -0.04 2.99 3.10 1x60A18 LYS 18 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1x60A18 VAL 19 H 0.16 -0.01 -0.53 -0.55 8.24 7.30 1x60A18 VAL 19 HA -0.06 0.24 0.95 -0.75 4.13 4.51 1x60A18 VAL 19 HB -0.05 -0.05 0.07 -0.04 2.12 2.06 1x60A18 VAL 19 HG13 -0.08 -0.05 -0.00 -0.04 0.97 0.79 1x60A18 VAL 19 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1x60A18 LYS 20 H -0.43 0.29 0.15 -0.55 8.42 7.87 1x60A18 LYS 20 HA -0.59 0.14 0.44 -0.75 4.32 3.55 1x60A18 LYS 20 HB2 -1.91 0.10 0.05 -0.04 1.87 0.07 1x60A18 LYS 20 HB3 -0.45 0.00 0.09 -0.04 1.79 1.39 1x60A18 LYS 20 HG2 -0.22 -0.07 -0.05 -0.04 1.46 1.09 1x60A18 LYS 20 HG3 -0.21 0.07 -0.05 -0.04 1.46 1.22 1x60A18 LYS 20 HD2 -0.04 0.06 -0.07 -0.04 1.69 1.60 1x60A18 LYS 20 HD3 -0.15 0.00 -0.08 -0.04 1.68 1.41 1x60A18 LYS 20 HE2 -0.12 -0.11 -0.60 -0.04 2.99 2.12 1x60A18 LYS 20 HE3 -0.05 0.05 -0.13 -0.04 2.99 2.82 1x60A18 ALA 21 H -0.18 0.14 -0.04 -0.55 8.40 7.76 1x60A18 ALA 21 HA -0.09 0.14 0.36 -0.75 4.34 3.98 1x60A18 ALA 21 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 1x60A18 ASN 22 H -0.12 0.05 -0.62 -0.55 8.53 7.30 1x60A18 ASN 22 HA -0.17 0.13 0.48 -0.75 4.76 4.45 1x60A18 ASN 22 HB2 -0.14 0.12 0.05 -0.04 2.88 2.86 1x60A18 ASN 22 HB3 -0.58 0.05 -0.03 -0.04 2.79 2.19 1x60A18 ASN 22 HD21 -0.41 0.04 0.00 -0.04 7.03 6.62 1x60A18 ASN 22 HD22 -0.16 0.04 -0.01 -0.04 7.74 7.57 1x60A18 ALA 23 H -0.04 0.22 -0.30 -0.55 8.40 7.73 1x60A18 ALA 23 HA 0.19 0.05 0.37 -0.75 4.34 4.20 1x60A18 ALA 23 HB3 0.14 0.05 -0.04 -0.04 1.41 1.52 1x60A18 ASP 24 H -0.05 0.28 -0.53 -0.55 8.40 7.55 1x60A18 ASP 24 HA -0.01 0.10 0.53 -0.75 4.63 4.50 1x60A18 ASP 24 HB2 -0.06 0.04 0.11 -0.04 2.71 2.76 1x60A18 ASP 24 HB3 -0.04 0.02 -0.08 -0.04 2.70 2.57 1x60A18 SER 25 H -0.06 0.32 -0.15 -0.55 8.46 8.02 1x60A18 SER 25 HA -0.05 0.09 0.42 -0.75 4.49 4.20 1x60A18 SER 25 HB2 -0.08 0.10 0.18 -0.04 3.95 4.11 1x60A18 SER 25 HB3 -0.09 0.05 0.02 -0.04 3.93 3.87 1x60A18 LEU 26 H -0.04 0.34 -0.32 -0.55 8.37 7.80 1x60A18 LEU 26 HA -0.07 0.10 0.40 -0.75 4.35 4.02 1x60A18 LEU 26 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 1x60A18 LEU 26 HB3 0.09 0.03 0.03 -0.04 1.64 1.75 1x60A18 LEU 26 HG 0.03 -0.04 -0.26 -0.04 1.64 1.33 1x60A18 LEU 26 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1x60A18 LEU 26 HD23 0.31 -0.00 -0.20 -0.04 0.89 0.95 1x60A18 ALA 27 H -0.01 0.39 -0.30 -0.55 8.40 7.93 1x60A18 ALA 27 HA -0.03 -0.02 0.27 -0.75 4.34 3.81 1x60A18 ALA 27 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 1x60A18 SER 28 H -0.06 0.20 -0.93 -0.55 8.46 7.12 1x60A18 SER 28 HA -0.05 0.03 0.45 -0.75 4.49 4.17 1x60A18 SER 28 HB2 -0.05 0.17 0.17 -0.04 3.95 4.21 1x60A18 SER 28 HB3 -0.06 0.06 0.01 -0.04 3.93 3.91 1x60A18 ASN 29 H -0.16 0.41 -0.11 -0.55 8.53 8.13 1x60A18 ASN 29 HA -0.12 0.05 0.40 -0.75 4.76 4.34 1x60A18 ASN 29 HB2 -0.24 0.03 0.04 -0.04 2.88 2.68 1x60A18 ASN 29 HB3 -0.22 0.05 0.17 -0.04 2.79 2.75 1x60A18 ASN 29 HD21 -0.23 -0.09 0.15 -0.04 7.03 6.82 1x60A18 ASN 29 HD22 -0.37 -0.13 -0.02 -0.04 7.74 7.17 1x60A18 ALA 30 H -0.36 0.39 -0.23 -0.55 8.40 7.66 1x60A18 ALA 30 HA -0.17 0.06 0.32 -0.75 4.34 3.80 1x60A18 ALA 30 HB3 0.06 0.00 -0.07 -0.04 1.41 1.36 1x60A18 GLU 31 H -0.10 0.37 -0.36 -0.55 8.60 7.95 1x60A18 GLU 31 HA -0.06 0.13 0.44 -0.75 4.29 4.05 1x60A18 GLU 31 HB2 -0.03 0.02 0.19 -0.04 2.09 2.22 1x60A18 GLU 31 HB3 -0.06 0.21 0.17 -0.04 1.99 2.27 1x60A18 GLU 31 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.13 1x60A18 GLU 31 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1x60A18 ALA 32 H -0.10 0.38 -0.43 -0.55 8.40 7.70 1x60A18 ALA 32 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 1x60A18 ALA 32 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1x60A18 LYS 33 H -0.19 0.30 -0.14 -0.55 8.42 7.83 1x60A18 LYS 33 HA -0.17 0.03 0.40 -0.75 4.32 3.82 1x60A18 LYS 33 HB2 -1.47 0.06 0.08 -0.04 1.87 0.49 1x60A18 LYS 33 HB3 -0.75 -0.05 -0.02 -0.04 1.79 0.92 1x60A18 LYS 33 HG2 0.22 0.05 0.05 -0.04 1.46 1.74 1x60A18 LYS 33 HG3 0.25 -0.03 -0.04 -0.04 1.46 1.59 1x60A18 LYS 33 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1x60A18 LYS 33 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.64 1x60A18 LYS 33 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1x60A18 LYS 33 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1x60A18 GLY 34 H -0.40 0.19 -0.50 -0.55 8.43 7.17 1x60A18 GLY 34 HA2 -0.08 0.14 0.28 -0.51 4.01 3.84 1x60A18 GLY 34 HA3 -0.07 0.11 0.86 -0.51 4.01 4.40 1x60A18 PHE 35 H -0.28 0.34 0.04 -0.55 8.34 7.89 1x60A18 PHE 35 HA 0.07 0.16 0.75 -0.75 4.62 4.85 1x60A18 PHE 35 HB2 0.04 -0.05 -0.25 -0.04 3.15 2.85 1x60A18 PHE 35 HB3 0.07 -0.11 -0.15 -0.04 3.06 2.83 1x60A18 PHE 35 HD2 0.10 0.00 -0.33 -0.04 7.28 7.02 1x60A18 PHE 35 HE2 0.17 0.02 -0.18 -0.04 7.38 7.34 1x60A18 PHE 35 HZ 0.10 0.01 -0.15 -0.04 7.32 7.24 1x60A18 ASP 36 H 0.16 0.07 0.10 -0.55 8.40 8.18 1x60A18 ASP 36 HA 0.05 0.19 0.70 -0.75 4.63 4.81 1x60A18 ASP 36 HB2 -0.03 -0.17 0.26 -0.04 2.71 2.73 1x60A18 ASP 36 HB3 -0.02 0.08 0.10 -0.04 2.70 2.82 1x60A18 SER 37 H 0.04 0.27 0.17 -0.55 8.46 8.39 1x60A18 SER 37 HA 0.04 0.29 0.71 -0.75 4.49 4.77 1x60A18 SER 37 HB2 0.01 -0.13 0.13 -0.04 3.95 3.92 1x60A18 SER 37 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 1x60A18 ILE 38 H 0.02 0.32 0.33 -0.55 8.25 8.37 1x60A18 ILE 38 HA 0.02 0.08 0.63 -0.75 4.18 4.15 1x60A18 ILE 38 HB -0.00 0.12 -0.07 -0.04 1.89 1.90 1x60A18 ILE 38 HG12 0.00 -0.09 -0.28 -0.04 1.49 1.09 1x60A18 ILE 38 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 1x60A18 ILE 38 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1x60A18 ILE 38 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1x60A18 VAL 39 H 0.04 0.19 0.14 -0.55 8.24 8.06 1x60A18 VAL 39 HA 0.08 0.62 1.23 -0.75 4.13 5.31 1x60A18 VAL 39 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 1x60A18 VAL 39 HG13 0.25 -0.03 -0.17 -0.04 0.97 0.98 1x60A18 VAL 39 HG23 0.05 0.00 -0.22 -0.04 0.95 0.75 1x60A18 LEU 40 H 0.04 0.43 0.29 -0.55 8.37 8.59 1x60A18 LEU 40 HA -0.02 0.19 1.01 -0.75 4.35 4.78 1x60A18 LEU 40 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.61 1x60A18 LEU 40 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 1x60A18 LEU 40 HG -0.06 -0.09 -0.28 -0.04 1.64 1.18 1x60A18 LEU 40 HD13 -0.08 -0.02 -0.29 -0.04 0.93 0.50 1x60A18 LEU 40 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1x60A18 LEU 41 H -0.15 0.19 0.13 -0.55 8.37 7.99 1x60A18 LEU 41 HA -0.61 0.24 0.87 -0.75 4.35 4.10 1x60A18 LEU 41 HB2 -1.23 -0.05 -0.04 -0.04 1.64 0.27 1x60A18 LEU 41 HB3 -0.31 -0.03 0.12 -0.04 1.64 1.38 1x60A18 LEU 41 HG -0.27 -0.02 -0.42 -0.04 1.64 0.90 1x60A18 LEU 41 HD13 -0.63 0.04 -0.38 -0.04 0.93 -0.09 1x60A18 LEU 41 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.60 1x60A18 LYS 42 H -0.21 0.81 0.36 -0.55 8.42 8.83 1x60A18 LYS 42 HA -0.09 0.19 0.86 -0.75 4.32 4.52 1x60A18 LYS 42 HB2 -0.06 -0.01 0.05 -0.04 1.87 1.81 1x60A18 LYS 42 HB3 -0.07 0.02 -0.08 -0.04 1.79 1.62 1x60A18 LYS 42 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 1x60A18 LYS 42 HG3 -0.07 0.04 0.02 -0.04 1.46 1.41 1x60A18 LYS 42 HD2 -0.04 0.06 -0.35 -0.04 1.69 1.32 1x60A18 LYS 42 HD3 -0.03 0.05 -0.12 -0.04 1.68 1.53 1x60A18 LYS 42 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1x60A18 LYS 42 HE3 -0.03 -0.52 -0.24 -0.04 2.99 2.15 1x60A18 ASP 43 H -0.05 0.15 0.10 -0.55 8.40 8.05 1x60A18 ASP 43 HA -0.03 0.06 0.38 -0.75 4.63 4.29 1x60A18 ASP 43 HB2 -0.03 -0.04 -0.09 -0.04 2.71 2.50 1x60A18 ASP 43 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 1x60A18 GLY 44 H -0.03 -0.04 0.31 -0.55 8.43 8.12 1x60A18 GLY 44 HA2 -0.01 0.17 0.78 -0.51 4.01 4.45 1x60A18 GLY 44 HA3 0.02 -0.05 0.36 -0.51 4.01 3.82 1x60A18 LEU 45 H -0.05 0.56 0.31 -0.55 8.37 8.65 1x60A18 LEU 45 HA 0.15 0.18 0.86 -0.75 4.35 4.80 1x60A18 LEU 45 HB2 -0.01 -0.01 -0.13 -0.04 1.64 1.45 1x60A18 LEU 45 HB3 0.04 -0.07 -0.22 -0.04 1.64 1.36 1x60A18 LEU 45 HG 0.00 -0.08 -0.10 -0.04 1.64 1.41 1x60A18 LEU 45 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1x60A18 LEU 45 HD23 0.05 -0.01 -0.28 -0.04 0.89 0.61 1x60A18 TYR 46 H 0.27 0.69 0.17 -0.55 8.29 8.86 1x60A18 TYR 46 HA 0.01 0.29 1.00 -0.75 4.56 5.11 1x60A18 TYR 46 HB2 0.08 0.09 -0.04 -0.04 3.06 3.16 1x60A18 TYR 46 HB3 0.05 0.01 -0.10 -0.04 2.98 2.90 1x60A18 TYR 46 HD2 0.03 0.04 -0.30 -0.04 7.15 6.88 1x60A18 TYR 46 HE2 0.01 0.08 -0.11 -0.04 6.85 6.80 1x60A18 LYS 47 H 0.04 0.63 0.36 -0.55 8.42 8.91 1x60A18 LYS 47 HA -0.01 0.17 1.16 -0.75 4.32 4.88 1x60A18 LYS 47 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 1x60A18 LYS 47 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1x60A18 LYS 47 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.31 1x60A18 LYS 47 HG3 -0.06 0.02 -0.06 -0.04 1.46 1.32 1x60A18 LYS 47 HD2 -0.05 -0.01 -0.21 -0.04 1.69 1.38 1x60A18 LYS 47 HD3 -0.03 -0.17 -0.54 -0.04 1.68 0.90 1x60A18 LYS 47 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 1x60A18 LYS 47 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 1x60A18 VAL 48 H 0.01 0.82 0.42 -0.55 8.24 8.94 1x60A18 VAL 48 HA 0.05 0.40 1.18 -0.75 4.13 5.01 1x60A18 VAL 48 HB 0.09 -0.03 0.16 -0.04 2.12 2.30 1x60A18 VAL 48 HG13 0.04 -0.04 -0.20 -0.04 0.97 0.73 1x60A18 VAL 48 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 1x60A18 GLN 49 H 0.02 0.62 0.31 -0.55 8.47 8.87 1x60A18 GLN 49 HA 0.02 0.11 1.15 -0.75 4.36 4.88 1x60A18 GLN 49 HB2 0.00 -0.08 -0.03 -0.04 2.15 1.99 1x60A18 GLN 49 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1x60A18 GLN 49 HG2 -0.00 0.05 -0.14 -0.04 2.40 2.27 1x60A18 GLN 49 HG3 0.01 0.01 -0.22 -0.04 2.39 2.15 1x60A18 GLN 49 HE21 -0.00 0.02 -0.21 -0.04 6.97 6.73 1x60A18 GLN 49 HE22 -0.01 -0.02 -0.12 -0.04 7.69 7.50 1x60A18 ILE 50 H 0.03 0.84 0.29 -0.55 8.25 8.86 1x60A18 ILE 50 HA 0.05 0.38 0.77 -0.75 4.18 4.63 1x60A18 ILE 50 HB 0.21 -0.04 -0.23 -0.04 1.89 1.79 1x60A18 ILE 50 HG12 0.12 -0.01 -0.18 -0.04 1.49 1.38 1x60A18 ILE 50 HG13 0.06 0.02 -0.07 -0.04 1.21 1.17 1x60A18 ILE 50 HG23 0.08 0.04 -0.39 -0.04 0.93 0.61 1x60A18 ILE 50 HD13 0.06 0.00 -0.17 -0.04 0.88 0.73 1x60A18 GLY 51 H -0.00 0.44 0.11 -0.55 8.43 8.43 1x60A18 GLY 51 HA2 -0.19 -0.03 0.43 -0.51 4.01 3.71 1x60A18 GLY 51 HA3 0.09 0.12 0.53 -0.51 4.01 4.24 1x60A18 ALA 52 H -0.66 0.19 0.13 -0.55 8.40 7.51 1x60A18 ALA 52 HA -0.10 0.25 1.07 -0.75 4.34 4.80 1x60A18 ALA 52 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.22 1x60A18 PHE 53 H 0.23 0.75 0.29 -0.55 8.34 9.05 1x60A18 PHE 53 HA 0.04 0.23 0.90 -0.75 4.62 5.03 1x60A18 PHE 53 HB2 0.06 0.02 0.06 -0.04 3.15 3.24 1x60A18 PHE 53 HB3 0.04 -0.04 0.18 -0.04 3.06 3.20 1x60A18 PHE 53 HD2 0.02 0.08 -0.10 -0.04 7.28 7.23 1x60A18 PHE 53 HE2 -0.01 0.09 -0.18 -0.04 7.38 7.23 1x60A18 PHE 53 HZ -0.01 0.06 -0.07 -0.04 7.32 7.25 1x60A18 SER 54 H 0.23 0.17 0.19 -0.55 8.46 8.50 1x60A18 SER 54 HA 0.13 0.17 0.64 -0.75 4.49 4.68 1x60A18 SER 54 HB2 0.09 0.01 0.13 -0.04 3.95 4.15 1x60A18 SER 54 HB3 0.11 0.00 0.01 -0.04 3.93 4.02 1x60A18 SER 55 H 0.23 0.04 -0.10 -0.55 8.46 8.08 1x60A18 SER 55 HA 0.07 0.26 0.93 -0.75 4.49 4.99 1x60A18 SER 55 HB2 0.03 0.06 0.01 -0.04 3.95 4.02 1x60A18 SER 55 HB3 -0.07 -0.10 0.04 -0.04 3.93 3.76 1x60A18 LYS 56 H -1.07 0.30 0.10 -0.55 8.42 7.19 1x60A18 LYS 56 HA -0.47 0.08 0.33 -0.75 4.32 3.50 1x60A18 LYS 56 HB2 -1.68 0.09 0.08 -0.04 1.87 0.32 1x60A18 LYS 56 HB3 -0.48 0.04 -0.01 -0.04 1.79 1.31 1x60A18 LYS 56 HG2 -0.13 -0.06 -0.00 -0.04 1.46 1.23 1x60A18 LYS 56 HG3 -0.14 0.08 -0.05 -0.04 1.46 1.31 1x60A18 LYS 56 HD2 -0.15 0.05 -0.11 -0.04 1.69 1.43 1x60A18 LYS 56 HD3 -0.13 -0.11 -0.18 -0.04 1.68 1.22 1x60A18 LYS 56 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 1x60A18 LYS 56 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1x60A18 ASP 57 H -0.26 0.11 -0.27 -0.55 8.40 7.42 1x60A18 ASP 57 HA -0.14 0.09 0.31 -0.75 4.63 4.13 1x60A18 ASP 57 HB2 -0.13 -0.01 0.05 -0.04 2.71 2.58 1x60A18 ASP 57 HB3 -0.14 0.04 -0.09 -0.04 2.70 2.47 1x60A18 ASN 58 H -0.21 0.29 -0.57 -0.55 8.53 7.50 1x60A18 ASN 58 HA -0.46 0.11 0.44 -0.75 4.76 4.10 1x60A18 ASN 58 HB2 -0.45 0.09 0.09 -0.04 2.88 2.57 1x60A18 ASN 58 HB3 -2.45 0.03 -0.03 -0.04 2.79 0.30 1x60A18 ASN 58 HD21 -0.44 0.06 -0.04 -0.04 7.03 6.57 1x60A18 ASN 58 HD22 -0.19 0.02 -0.03 -0.04 7.74 7.49 1x60A18 ALA 59 H -0.04 0.23 -0.08 -0.55 8.40 7.97 1x60A18 ALA 59 HA 0.14 0.10 0.30 -0.75 4.34 4.13 1x60A18 ALA 59 HB3 0.13 0.05 -0.17 -0.04 1.41 1.38 1x60A18 ASP 60 H -0.08 0.60 -0.23 -0.55 8.40 8.14 1x60A18 ASP 60 HA -0.04 0.02 0.36 -0.75 4.63 4.22 1x60A18 ASP 60 HB2 -0.09 0.06 0.07 -0.04 2.71 2.70 1x60A18 ASP 60 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.56 1x60A18 THR 61 H -0.12 0.43 -0.20 -0.55 8.28 7.85 1x60A18 THR 61 HA -0.06 0.02 0.36 -0.75 4.39 3.95 1x60A18 THR 61 HB -0.10 0.01 -0.04 -0.04 4.32 4.15 1x60A18 THR 61 HG23 -0.07 -0.01 0.04 -0.04 1.22 1.13 1x60A18 LEU 62 H -0.13 0.38 -0.43 -0.55 8.37 7.64 1x60A18 LEU 62 HA -0.41 0.06 0.39 -0.75 4.35 3.64 1x60A18 LEU 62 HB2 -0.06 0.12 0.10 -0.04 1.64 1.75 1x60A18 LEU 62 HB3 -0.11 0.08 0.06 -0.04 1.64 1.62 1x60A18 LEU 62 HG -0.13 0.06 -0.14 -0.04 1.64 1.39 1x60A18 LEU 62 HD13 -1.40 -0.02 -0.22 -0.04 0.93 -0.75 1x60A18 LEU 62 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.60 1x60A18 ALA 63 H -0.07 0.75 -0.03 -0.55 8.40 8.50 1x60A18 ALA 63 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 1x60A18 ALA 63 HB3 -0.00 0.05 -0.10 -0.04 1.41 1.31 1x60A18 ALA 64 H -0.03 0.67 -0.03 -0.55 8.40 8.47 1x60A18 ALA 64 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1x60A18 ALA 64 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1x60A18 ARG 65 H -0.02 0.32 -0.62 -0.55 8.46 7.59 1x60A18 ARG 65 HA 0.07 0.00 0.42 -0.75 4.34 4.08 1x60A18 ARG 65 HB2 0.03 0.33 0.23 -0.04 1.90 2.45 1x60A18 ARG 65 HB3 0.15 0.07 0.08 -0.04 1.80 2.05 1x60A18 ARG 65 HG2 0.40 -0.02 -0.02 -0.04 1.67 1.99 1x60A18 ARG 65 HG3 0.15 -0.05 0.05 -0.04 1.67 1.77 1x60A18 ARG 65 HD2 0.19 0.01 -0.04 -0.04 3.22 3.34 1x60A18 ARG 65 HD3 0.60 0.04 -0.06 -0.04 3.22 3.75 1x60A18 ALA 66 H 0.07 0.57 -0.12 -0.55 8.40 8.37 1x60A18 ALA 66 HA 0.50 0.02 0.42 -0.75 4.34 4.52 1x60A18 ALA 66 HB3 0.31 -0.01 0.05 -0.04 1.41 1.71 1x60A18 LYS 67 H 0.05 0.53 -0.05 -0.55 8.42 8.39 1x60A18 LYS 67 HA 0.01 0.31 0.60 -0.75 4.32 4.48 1x60A18 LYS 67 HB2 0.01 0.12 0.25 -0.04 1.87 2.20 1x60A18 LYS 67 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1x60A18 LYS 67 HG2 0.03 -0.05 0.11 -0.04 1.46 1.51 1x60A18 LYS 67 HG3 0.04 0.01 0.15 -0.04 1.46 1.63 1x60A18 LYS 67 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1x60A18 LYS 67 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1x60A18 LYS 67 HE2 0.02 0.29 0.05 -0.04 2.99 3.31 1x60A18 LYS 67 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1x60A18 ASN 68 H -0.01 0.59 -0.07 -0.55 8.53 8.49 1x60A18 ASN 68 HA -0.05 0.01 0.47 -0.75 4.76 4.44 1x60A18 ASN 68 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 1x60A18 ASN 68 HB3 -0.00 0.08 0.07 -0.04 2.79 2.90 1x60A18 ASN 68 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.93 1x60A18 ASN 68 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.64 1x60A18 ALA 69 H -0.12 0.27 -0.48 -0.55 8.40 7.51 1x60A18 ALA 69 HA -0.21 0.02 0.51 -0.75 4.34 3.91 1x60A18 ALA 69 HB3 -0.32 0.00 0.10 -0.04 1.41 1.16 1x60A18 GLY 70 H -0.39 0.29 -0.30 -0.55 8.43 7.48 1x60A18 GLY 70 HA2 -0.18 0.01 0.26 -0.51 4.01 3.60 1x60A18 GLY 70 HA3 -0.33 0.12 0.89 -0.51 4.01 4.19 1x60A18 PHE 71 H -0.32 0.81 0.33 -0.55 8.34 8.60 1x60A18 PHE 71 HA 0.06 0.14 0.86 -0.75 4.62 4.92 1x60A18 PHE 71 HB2 0.10 -0.12 -0.14 -0.04 3.15 2.96 1x60A18 PHE 71 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1x60A18 PHE 71 HD2 0.13 0.05 -0.23 -0.04 7.28 7.19 1x60A18 PHE 71 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.24 1x60A18 PHE 71 HZ -0.01 0.07 -0.09 -0.04 7.32 7.24 1x60A18 ASP 72 H 0.20 0.18 0.07 -0.55 8.40 8.31 1x60A18 ASP 72 HA 0.08 0.16 0.70 -0.75 4.63 4.83 1x60A18 ASP 72 HB2 0.09 -0.01 0.09 -0.04 2.71 2.84 1x60A18 ASP 72 HB3 0.09 0.07 0.28 -0.04 2.70 3.09 1x60A18 ALA 73 H 0.12 0.34 -0.15 -0.55 8.40 8.17 1x60A18 ALA 73 HA 0.08 0.17 0.45 -0.75 4.34 4.29 1x60A18 ALA 73 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 1x60A18 ILE 74 H 0.04 0.54 0.39 -0.55 8.25 8.67 1x60A18 ILE 74 HA 0.02 0.14 0.90 -0.75 4.18 4.49 1x60A18 ILE 74 HB 0.02 -0.00 0.05 -0.04 1.89 1.91 1x60A18 ILE 74 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1x60A18 ILE 74 HG13 0.02 -0.04 0.29 -0.04 1.21 1.43 1x60A18 ILE 74 HG23 0.02 0.07 -0.18 -0.04 0.93 0.80 1x60A18 ILE 74 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1x60A18 VAL 75 H 0.02 0.17 0.17 -0.55 8.24 8.06 1x60A18 VAL 75 HA 0.05 0.36 1.06 -0.75 4.13 4.84 1x60A18 VAL 75 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 1x60A18 VAL 75 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1x60A18 VAL 75 HG23 0.02 -0.02 -0.44 -0.04 0.95 0.47 1x60A18 ILE 76 H 0.06 0.66 0.38 -0.55 8.25 8.80 1x60A18 ILE 76 HA 0.05 0.14 0.92 -0.75 4.18 4.53 1x60A18 ILE 76 HB 0.01 0.00 -0.05 -0.04 1.89 1.81 1x60A18 ILE 76 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 1x60A18 ILE 76 HG13 0.02 -0.00 0.21 -0.04 1.21 1.41 1x60A18 ILE 76 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.60 1x60A18 ILE 76 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1x60A18 LEU 77 H 0.04 0.18 0.13 -0.55 8.37 8.18 1x60A18 LEU 77 HA -0.08 0.41 0.92 -0.75 4.35 4.85 1x60A18 LEU 77 HB2 0.18 -0.03 -0.01 -0.04 1.64 1.73 1x60A18 LEU 77 HB3 0.05 -0.01 0.19 -0.04 1.64 1.83 1x60A18 LEU 77 HG -0.07 -0.07 -0.23 -0.04 1.64 1.23 1x60A18 LEU 77 HD13 -0.53 -0.01 -0.17 -0.04 0.93 0.18 1x60A18 LEU 77 HD23 0.08 0.02 0.01 -0.04 0.89 0.96 1x60A18 GLU 78 H -0.10 0.70 0.36 -0.55 8.60 9.01 1x60A18 GLU 78 HA -0.04 0.11 0.80 -0.75 4.29 4.40 1x60A18 GLU 78 HB2 -0.06 0.04 0.17 -0.04 2.09 2.20 1x60A18 GLU 78 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.89 1x60A18 GLU 78 HG2 -0.03 0.00 -0.05 -0.04 2.34 2.22 1x60A18 GLU 78 HG3 -0.03 0.01 -0.18 -0.04 2.34 2.10 1x60A18 SER 79 H -0.04 0.19 0.09 -0.55 8.46 8.16 1x60A18 SER 79 HA -0.06 0.17 0.70 -0.75 4.49 4.55 1x60A18 SER 79 HB2 -0.03 0.02 -0.05 -0.04 3.95 3.84 1x60A18 SER 79 HB3 -0.06 0.08 -0.38 -0.04 3.93 3.53