============================================================================= 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 -11.827 -2.126 0.435 -99.200 -91.000 PHE 17 1.000 10.718 0.827 -6.525 -99.200 -91.000 PHE 35 1.000 -0.287 9.693 2.820 -99.200 -91.000 TYR 46 0.840 13.063 -6.451 -0.162 -99.200 -91.000 PHE 53 1.000 -6.524 3.751 5.681 -99.200 -91.000 PHE 71 1.000 4.874 11.052 -1.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x60A30 LEU 1 HA 0.00 -0.02 0.07 -0.75 4.35 3.65 1x60A30 LEU 1 HB2 0.00 0.00 0.13 -0.04 1.64 1.74 1x60A30 LEU 1 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 1x60A30 LEU 1 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 1x60A30 LEU 1 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1x60A30 LEU 1 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1x60A30 LYS 2 H 0.00 0.07 0.05 -0.55 8.42 7.99 1x60A30 LYS 2 HA 0.00 0.20 0.87 -0.75 4.32 4.63 1x60A30 LYS 2 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1x60A30 LYS 2 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.69 1x60A30 LYS 2 HG2 0.00 -0.00 0.09 -0.04 1.46 1.50 1x60A30 LYS 2 HG3 0.00 0.07 -0.13 -0.04 1.46 1.36 1x60A30 LYS 2 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1x60A30 LYS 2 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1x60A30 LYS 2 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1x60A30 LYS 2 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1x60A30 LYS 3 H 0.00 0.09 0.11 -0.55 8.42 8.07 1x60A30 LYS 3 HA 0.01 0.18 0.83 -0.75 4.32 4.59 1x60A30 LYS 3 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 1x60A30 LYS 3 HB3 0.00 0.02 0.24 -0.04 1.79 2.01 1x60A30 LYS 3 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 1x60A30 LYS 3 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1x60A30 LYS 3 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1x60A30 LYS 3 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 1x60A30 LYS 3 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1x60A30 LYS 3 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1x60A30 THR 4 H 0.01 0.35 -0.07 -0.55 8.28 8.02 1x60A30 THR 4 HA 0.00 0.17 0.88 -0.75 4.39 4.68 1x60A30 THR 4 HB 0.01 0.04 -0.17 -0.04 4.32 4.16 1x60A30 THR 4 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1x60A30 SER 5 H 0.00 0.26 0.10 -0.55 8.46 8.27 1x60A30 SER 5 HA 0.01 0.16 0.98 -0.75 4.49 4.89 1x60A30 SER 5 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 1x60A30 SER 5 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.82 1x60A30 SER 6 H 0.00 0.07 0.18 -0.55 8.46 8.16 1x60A30 SER 6 HA -0.01 0.26 0.84 -0.75 4.49 4.83 1x60A30 SER 6 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 1x60A30 SER 6 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.95 1x60A30 SER 7 H -0.02 -0.07 0.11 -0.55 8.46 7.94 1x60A30 SER 7 HA -0.03 0.03 0.34 -0.75 4.49 4.08 1x60A30 SER 7 HB2 -0.02 -0.05 -0.33 -0.04 3.95 3.52 1x60A30 SER 7 HB3 -0.03 0.14 0.30 -0.04 3.93 4.31 1x60A30 GLY 8 H -0.10 -0.11 -0.07 -0.55 8.43 7.61 1x60A30 GLY 8 HA2 -0.10 0.40 0.82 -0.51 4.01 4.62 1x60A30 GLY 8 HA3 -0.17 -0.13 -0.00 -0.51 4.01 3.20 1x60A30 LEU 9 H -0.22 0.15 0.10 -0.55 8.37 7.85 1x60A30 LEU 9 HA -0.27 0.15 0.77 -0.75 4.35 4.26 1x60A30 LEU 9 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.54 1x60A30 LEU 9 HB3 -0.07 0.01 -0.08 -0.04 1.64 1.47 1x60A30 LEU 9 HG -0.09 0.23 -0.59 -0.04 1.64 1.15 1x60A30 LEU 9 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1x60A30 LEU 9 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1x60A30 TYR 10 H -0.05 0.48 0.14 -0.55 8.29 8.31 1x60A30 TYR 10 HA 0.03 0.24 0.92 -0.75 4.56 5.00 1x60A30 TYR 10 HB2 0.10 0.04 -0.20 -0.04 3.06 2.96 1x60A30 TYR 10 HB3 0.05 -0.04 -0.05 -0.04 2.98 2.91 1x60A30 TYR 10 HD2 0.03 0.02 -0.62 -0.04 7.15 6.54 1x60A30 TYR 10 HE2 0.01 0.17 0.03 -0.04 6.85 7.02 1x60A30 LYS 11 H 0.09 0.56 0.34 -0.55 8.42 8.85 1x60A30 LYS 11 HA 0.09 0.29 1.16 -0.75 4.32 5.10 1x60A30 LYS 11 HB2 0.01 -0.00 -0.03 -0.04 1.87 1.81 1x60A30 LYS 11 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.75 1x60A30 LYS 11 HG2 -0.03 -0.02 -0.17 -0.04 1.46 1.21 1x60A30 LYS 11 HG3 0.00 -0.13 -0.54 -0.04 1.46 0.76 1x60A30 LYS 11 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1x60A30 LYS 11 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.51 1x60A30 LYS 11 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.82 1x60A30 LYS 11 HE3 -0.04 -0.04 -0.15 -0.04 2.99 2.71 1x60A30 VAL 12 H 0.05 0.56 0.19 -0.55 8.24 8.49 1x60A30 VAL 12 HA 0.04 0.33 1.16 -0.75 4.13 4.91 1x60A30 VAL 12 HB 0.02 0.11 0.14 -0.04 2.12 2.34 1x60A30 VAL 12 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1x60A30 VAL 12 HG23 0.07 0.02 0.20 -0.04 0.95 1.20 1x60A30 GLN 13 H 0.03 0.84 0.48 -0.55 8.47 9.27 1x60A30 GLN 13 HA 0.03 0.13 1.15 -0.75 4.36 4.92 1x60A30 GLN 13 HB2 0.01 -0.00 -0.16 -0.04 2.15 1.96 1x60A30 GLN 13 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1x60A30 GLN 13 HG2 0.00 -0.01 0.12 -0.04 2.40 2.47 1x60A30 GLN 13 HG3 -0.00 -0.04 -0.16 -0.04 2.39 2.15 1x60A30 GLN 13 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.75 1x60A30 GLN 13 HE22 -0.05 -0.01 -0.15 -0.04 7.69 7.44 1x60A30 ILE 14 H 0.05 0.54 0.35 -0.55 8.25 8.63 1x60A30 ILE 14 HA 0.07 0.54 0.92 -0.75 4.18 4.95 1x60A30 ILE 14 HB 0.13 -0.07 -0.03 -0.04 1.89 1.89 1x60A30 ILE 14 HG12 0.07 0.13 0.03 -0.04 1.49 1.68 1x60A30 ILE 14 HG13 0.06 -0.04 -0.13 -0.04 1.21 1.06 1x60A30 ILE 14 HG23 0.15 -0.03 -0.36 -0.04 0.93 0.65 1x60A30 ILE 14 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.67 1x60A30 GLY 15 H 0.00 0.14 0.17 -0.55 8.43 8.19 1x60A30 GLY 15 HA2 -0.14 0.06 0.34 -0.51 4.01 3.76 1x60A30 GLY 15 HA3 -0.09 0.15 0.59 -0.51 4.01 4.16 1x60A30 ALA 16 H -0.80 0.31 0.23 -0.55 8.40 7.60 1x60A30 ALA 16 HA -0.18 0.19 0.92 -0.75 4.34 4.52 1x60A30 ALA 16 HB3 -0.13 -0.02 -0.12 -0.04 1.41 1.09 1x60A30 PHE 17 H 0.13 0.79 0.40 -0.55 8.34 9.11 1x60A30 PHE 17 HA 0.04 0.16 0.76 -0.75 4.62 4.82 1x60A30 PHE 17 HB2 0.02 0.04 0.02 -0.04 3.15 3.19 1x60A30 PHE 17 HB3 0.02 -0.03 0.16 -0.04 3.06 3.17 1x60A30 PHE 17 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 1x60A30 PHE 17 HE2 0.02 0.03 -0.12 -0.04 7.38 7.26 1x60A30 PHE 17 HZ 0.02 0.08 -0.04 -0.04 7.32 7.34 1x60A30 LYS 18 H 0.18 0.21 0.20 -0.55 8.42 8.46 1x60A30 LYS 18 HA 0.17 0.18 0.58 -0.75 4.32 4.49 1x60A30 LYS 18 HB2 0.09 -0.03 0.09 -0.04 1.87 1.97 1x60A30 LYS 18 HB3 0.09 0.11 0.18 -0.04 1.79 2.12 1x60A30 LYS 18 HG2 0.06 0.06 0.04 -0.04 1.46 1.58 1x60A30 LYS 18 HG3 0.09 -0.10 0.13 -0.04 1.46 1.54 1x60A30 LYS 18 HD2 0.06 0.01 0.05 -0.04 1.69 1.78 1x60A30 LYS 18 HD3 0.06 -0.01 0.06 -0.04 1.68 1.75 1x60A30 LYS 18 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1x60A30 LYS 18 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1x60A30 VAL 19 H 0.15 -0.02 -0.49 -0.55 8.24 7.33 1x60A30 VAL 19 HA -0.08 0.24 0.93 -0.75 4.13 4.46 1x60A30 VAL 19 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 1x60A30 VAL 19 HG13 -0.09 -0.05 -0.00 -0.04 0.97 0.78 1x60A30 VAL 19 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1x60A30 LYS 20 H -0.46 0.28 0.16 -0.55 8.42 7.84 1x60A30 LYS 20 HA -0.60 0.15 0.46 -0.75 4.32 3.57 1x60A30 LYS 20 HB2 -1.82 0.11 0.06 -0.04 1.87 0.17 1x60A30 LYS 20 HB3 -0.43 0.00 0.08 -0.04 1.79 1.40 1x60A30 LYS 20 HG2 -0.19 -0.04 -0.02 -0.04 1.46 1.17 1x60A30 LYS 20 HG3 -0.10 0.08 -0.05 -0.04 1.46 1.35 1x60A30 LYS 20 HD2 -0.06 0.06 -0.08 -0.04 1.69 1.56 1x60A30 LYS 20 HD3 -0.15 -0.04 -0.36 -0.04 1.68 1.09 1x60A30 LYS 20 HE2 -0.05 -0.10 -0.16 -0.04 2.99 2.64 1x60A30 LYS 20 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 1x60A30 ALA 21 H -0.19 0.14 -0.03 -0.55 8.40 7.77 1x60A30 ALA 21 HA -0.10 0.13 0.36 -0.75 4.34 3.98 1x60A30 ALA 21 HB3 -0.09 0.05 0.04 -0.04 1.41 1.38 1x60A30 ASN 22 H -0.13 0.05 -0.64 -0.55 8.53 7.26 1x60A30 ASN 22 HA -0.18 0.13 0.47 -0.75 4.76 4.43 1x60A30 ASN 22 HB2 -0.16 0.10 0.04 -0.04 2.88 2.82 1x60A30 ASN 22 HB3 -0.64 0.05 -0.05 -0.04 2.79 2.11 1x60A30 ASN 22 HD21 -0.30 -0.01 0.00 -0.04 7.03 6.69 1x60A30 ASN 22 HD22 -0.15 0.05 -0.01 -0.04 7.74 7.59 1x60A30 ALA 23 H -0.05 0.20 -0.31 -0.55 8.40 7.69 1x60A30 ALA 23 HA 0.18 0.05 0.35 -0.75 4.34 4.18 1x60A30 ALA 23 HB3 0.14 0.05 -0.04 -0.04 1.41 1.52 1x60A30 ASP 24 H -0.05 0.30 -0.50 -0.55 8.40 7.60 1x60A30 ASP 24 HA -0.01 0.09 0.52 -0.75 4.63 4.48 1x60A30 ASP 24 HB2 -0.05 0.05 0.04 -0.04 2.71 2.71 1x60A30 ASP 24 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.67 1x60A30 SER 25 H -0.07 0.33 -0.16 -0.55 8.46 8.01 1x60A30 SER 25 HA -0.05 0.08 0.41 -0.75 4.49 4.18 1x60A30 SER 25 HB2 -0.07 0.03 0.11 -0.04 3.95 3.98 1x60A30 SER 25 HB3 -0.11 0.07 0.15 -0.04 3.93 4.00 1x60A30 LEU 26 H -0.04 0.34 -0.35 -0.55 8.37 7.78 1x60A30 LEU 26 HA -0.07 0.09 0.41 -0.75 4.35 4.04 1x60A30 LEU 26 HB2 0.06 0.10 0.04 -0.04 1.64 1.80 1x60A30 LEU 26 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 1x60A30 LEU 26 HG 0.05 -0.04 -0.22 -0.04 1.64 1.39 1x60A30 LEU 26 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1x60A30 LEU 26 HD23 0.32 -0.01 -0.23 -0.04 0.89 0.93 1x60A30 ALA 27 H -0.00 0.38 -0.32 -0.55 8.40 7.91 1x60A30 ALA 27 HA -0.02 -0.01 0.29 -0.75 4.34 3.84 1x60A30 ALA 27 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 1x60A30 SER 28 H -0.06 0.24 -0.79 -0.55 8.46 7.30 1x60A30 SER 28 HA -0.05 0.05 0.47 -0.75 4.49 4.20 1x60A30 SER 28 HB2 -0.05 0.16 0.13 -0.04 3.95 4.16 1x60A30 SER 28 HB3 -0.06 0.07 0.01 -0.04 3.93 3.92 1x60A30 ASN 29 H -0.15 0.39 -0.11 -0.55 8.53 8.11 1x60A30 ASN 29 HA -0.15 0.06 0.41 -0.75 4.76 4.31 1x60A30 ASN 29 HB2 -0.39 0.03 0.03 -0.04 2.88 2.52 1x60A30 ASN 29 HB3 -0.19 0.05 0.16 -0.04 2.79 2.76 1x60A30 ASN 29 HD21 -3.32 0.01 -0.57 -0.04 7.03 3.11 1x60A30 ASN 29 HD22 -1.07 -0.09 -0.13 -0.04 7.74 6.40 1x60A30 ALA 30 H -0.34 0.43 -0.20 -0.55 8.40 7.74 1x60A30 ALA 30 HA -0.27 0.07 0.33 -0.75 4.34 3.72 1x60A30 ALA 30 HB3 0.06 0.00 -0.08 -0.04 1.41 1.34 1x60A30 GLU 31 H -0.11 0.31 -0.44 -0.55 8.60 7.82 1x60A30 GLU 31 HA -0.06 0.12 0.44 -0.75 4.29 4.03 1x60A30 GLU 31 HB2 -0.04 0.10 0.22 -0.04 2.09 2.33 1x60A30 GLU 31 HB3 -0.06 0.19 0.15 -0.04 1.99 2.23 1x60A30 GLU 31 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1x60A30 GLU 31 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1x60A30 ALA 32 H -0.11 0.39 -0.44 -0.55 8.40 7.69 1x60A30 ALA 32 HA -0.05 -0.01 0.35 -0.75 4.34 3.87 1x60A30 ALA 32 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1x60A30 LYS 33 H -0.19 0.28 -0.16 -0.55 8.42 7.80 1x60A30 LYS 33 HA -0.17 0.03 0.39 -0.75 4.32 3.82 1x60A30 LYS 33 HB2 -1.35 0.07 0.08 -0.04 1.87 0.63 1x60A30 LYS 33 HB3 -0.87 -0.05 -0.03 -0.04 1.79 0.79 1x60A30 LYS 33 HG2 0.22 0.04 0.04 -0.04 1.46 1.73 1x60A30 LYS 33 HG3 0.24 -0.03 -0.04 -0.04 1.46 1.59 1x60A30 LYS 33 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1x60A30 LYS 33 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.64 1x60A30 LYS 33 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1x60A30 LYS 33 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.83 1x60A30 GLY 34 H -0.39 0.17 -0.53 -0.55 8.43 7.14 1x60A30 GLY 34 HA2 -0.08 0.14 0.29 -0.51 4.01 3.85 1x60A30 GLY 34 HA3 -0.07 0.11 0.85 -0.51 4.01 4.39 1x60A30 PHE 35 H -0.27 0.30 0.05 -0.55 8.34 7.86 1x60A30 PHE 35 HA 0.07 0.16 0.75 -0.75 4.62 4.84 1x60A30 PHE 35 HB2 0.04 -0.04 -0.24 -0.04 3.15 2.86 1x60A30 PHE 35 HB3 0.07 -0.11 -0.16 -0.04 3.06 2.82 1x60A30 PHE 35 HD2 0.11 0.00 -0.32 -0.04 7.28 7.03 1x60A30 PHE 35 HE2 0.17 0.02 -0.18 -0.04 7.38 7.34 1x60A30 PHE 35 HZ 0.10 0.01 -0.15 -0.04 7.32 7.24 1x60A30 ASP 36 H 0.16 0.07 0.10 -0.55 8.40 8.18 1x60A30 ASP 36 HA 0.04 0.19 0.67 -0.75 4.63 4.78 1x60A30 ASP 36 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.84 1x60A30 ASP 36 HB3 -0.04 -0.11 0.24 -0.04 2.70 2.75 1x60A30 SER 37 H 0.04 0.28 0.20 -0.55 8.46 8.42 1x60A30 SER 37 HA 0.04 0.28 0.71 -0.75 4.49 4.76 1x60A30 SER 37 HB2 0.01 -0.13 0.13 -0.04 3.95 3.92 1x60A30 SER 37 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 1x60A30 ILE 38 H 0.02 0.35 0.33 -0.55 8.25 8.40 1x60A30 ILE 38 HA 0.02 0.08 0.66 -0.75 4.18 4.18 1x60A30 ILE 38 HB -0.00 0.11 -0.09 -0.04 1.89 1.86 1x60A30 ILE 38 HG12 0.00 -0.08 -0.27 -0.04 1.49 1.10 1x60A30 ILE 38 HG13 0.01 -0.02 -0.13 -0.04 1.21 1.04 1x60A30 ILE 38 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1x60A30 ILE 38 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1x60A30 VAL 39 H 0.04 0.19 0.14 -0.55 8.24 8.05 1x60A30 VAL 39 HA 0.08 0.64 1.25 -0.75 4.13 5.35 1x60A30 VAL 39 HB 0.11 -0.04 0.12 -0.04 2.12 2.26 1x60A30 VAL 39 HG13 0.25 -0.02 -0.16 -0.04 0.97 1.00 1x60A30 VAL 39 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.75 1x60A30 LEU 40 H 0.04 0.42 0.28 -0.55 8.37 8.55 1x60A30 LEU 40 HA -0.02 0.19 1.00 -0.75 4.35 4.76 1x60A30 LEU 40 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 1x60A30 LEU 40 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1x60A30 LEU 40 HG -0.06 -0.08 -0.30 -0.04 1.64 1.16 1x60A30 LEU 40 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.54 1x60A30 LEU 40 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1x60A30 LEU 41 H -0.16 0.19 0.13 -0.55 8.37 7.98 1x60A30 LEU 41 HA -0.58 0.25 0.87 -0.75 4.35 4.14 1x60A30 LEU 41 HB2 -1.33 -0.05 -0.05 -0.04 1.64 0.17 1x60A30 LEU 41 HB3 -0.32 -0.03 0.12 -0.04 1.64 1.37 1x60A30 LEU 41 HG -0.26 -0.02 -0.41 -0.04 1.64 0.90 1x60A30 LEU 41 HD13 -0.56 0.03 -0.44 -0.04 0.93 -0.08 1x60A30 LEU 41 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1x60A30 LYS 42 H -0.20 0.79 0.35 -0.55 8.42 8.81 1x60A30 LYS 42 HA -0.09 0.18 0.87 -0.75 4.32 4.52 1x60A30 LYS 42 HB2 -0.05 -0.00 0.04 -0.04 1.87 1.81 1x60A30 LYS 42 HB3 -0.07 0.02 -0.07 -0.04 1.79 1.63 1x60A30 LYS 42 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.31 1x60A30 LYS 42 HG3 -0.07 0.02 0.05 -0.04 1.46 1.42 1x60A30 LYS 42 HD2 -0.04 0.06 -0.41 -0.04 1.69 1.27 1x60A30 LYS 42 HD3 -0.03 0.05 -0.12 -0.04 1.68 1.54 1x60A30 LYS 42 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 1x60A30 LYS 42 HE3 -0.03 -0.48 -0.16 -0.04 2.99 2.28 1x60A30 ASP 43 H -0.05 0.16 0.10 -0.55 8.40 8.06 1x60A30 ASP 43 HA -0.03 0.06 0.39 -0.75 4.63 4.29 1x60A30 ASP 43 HB2 -0.03 -0.04 -0.13 -0.04 2.71 2.47 1x60A30 ASP 43 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.76 1x60A30 GLY 44 H -0.02 -0.01 0.37 -0.55 8.43 8.22 1x60A30 GLY 44 HA2 -0.00 0.17 0.76 -0.51 4.01 4.43 1x60A30 GLY 44 HA3 0.02 -0.05 0.35 -0.51 4.01 3.82 1x60A30 LEU 45 H -0.04 0.65 0.35 -0.55 8.37 8.78 1x60A30 LEU 45 HA 0.15 0.17 0.84 -0.75 4.35 4.76 1x60A30 LEU 45 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.48 1x60A30 LEU 45 HB3 0.04 -0.05 -0.18 -0.04 1.64 1.41 1x60A30 LEU 45 HG 0.00 -0.07 -0.08 -0.04 1.64 1.45 1x60A30 LEU 45 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1x60A30 LEU 45 HD23 0.05 0.05 -0.28 -0.04 0.89 0.66 1x60A30 TYR 46 H 0.27 0.66 0.16 -0.55 8.29 8.82 1x60A30 TYR 46 HA 0.02 0.26 0.97 -0.75 4.56 5.05 1x60A30 TYR 46 HB2 0.09 0.12 -0.04 -0.04 3.06 3.19 1x60A30 TYR 46 HB3 0.06 0.01 -0.10 -0.04 2.98 2.91 1x60A30 TYR 46 HD2 0.03 0.05 -0.30 -0.04 7.15 6.89 1x60A30 TYR 46 HE2 0.01 0.08 -0.11 -0.04 6.85 6.80 1x60A30 LYS 47 H 0.04 0.63 0.35 -0.55 8.42 8.88 1x60A30 LYS 47 HA 0.00 0.16 1.16 -0.75 4.32 4.89 1x60A30 LYS 47 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1x60A30 LYS 47 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1x60A30 LYS 47 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.32 1x60A30 LYS 47 HG3 -0.05 0.01 -0.07 -0.04 1.46 1.32 1x60A30 LYS 47 HD2 -0.04 -0.01 -0.21 -0.04 1.69 1.38 1x60A30 LYS 47 HD3 -0.02 -0.20 -0.63 -0.04 1.68 0.79 1x60A30 LYS 47 HE2 -0.07 -0.06 -0.07 -0.04 2.99 2.75 1x60A30 LYS 47 HE3 -0.05 0.13 -0.01 -0.04 2.99 3.02 1x60A30 VAL 48 H 0.02 0.76 0.41 -0.55 8.24 8.88 1x60A30 VAL 48 HA 0.06 0.41 1.18 -0.75 4.13 5.02 1x60A30 VAL 48 HB 0.10 -0.03 0.16 -0.04 2.12 2.31 1x60A30 VAL 48 HG13 0.05 -0.05 -0.23 -0.04 0.97 0.70 1x60A30 VAL 48 HG23 0.18 0.04 -0.16 -0.04 0.95 0.96 1x60A30 GLN 49 H 0.03 0.62 0.30 -0.55 8.47 8.88 1x60A30 GLN 49 HA 0.03 0.10 1.15 -0.75 4.36 4.88 1x60A30 GLN 49 HB2 0.01 -0.07 -0.05 -0.04 2.15 2.00 1x60A30 GLN 49 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 1x60A30 GLN 49 HG2 0.01 0.17 -0.15 -0.04 2.40 2.39 1x60A30 GLN 49 HG3 0.01 -0.07 -0.21 -0.04 2.39 2.08 1x60A30 GLN 49 HE21 -0.04 -0.01 -0.46 -0.04 6.97 6.41 1x60A30 GLN 49 HE22 -0.06 -0.02 -0.18 -0.04 7.69 7.38 1x60A30 ILE 50 H 0.03 0.83 0.28 -0.55 8.25 8.84 1x60A30 ILE 50 HA 0.05 0.39 0.76 -0.75 4.18 4.62 1x60A30 ILE 50 HB 0.22 -0.04 -0.24 -0.04 1.89 1.79 1x60A30 ILE 50 HG12 0.13 -0.01 -0.18 -0.04 1.49 1.39 1x60A30 ILE 50 HG13 0.06 0.01 -0.07 -0.04 1.21 1.17 1x60A30 ILE 50 HG23 0.08 0.04 -0.40 -0.04 0.93 0.62 1x60A30 ILE 50 HD13 0.07 0.00 -0.17 -0.04 0.88 0.75 1x60A30 GLY 51 H -0.00 0.45 0.11 -0.55 8.43 8.44 1x60A30 GLY 51 HA2 -0.20 -0.03 0.43 -0.51 4.01 3.70 1x60A30 GLY 51 HA3 0.10 0.12 0.53 -0.51 4.01 4.24 1x60A30 ALA 52 H -0.60 0.19 0.13 -0.55 8.40 7.57 1x60A30 ALA 52 HA -0.08 0.25 1.10 -0.75 4.34 4.86 1x60A30 ALA 52 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.23 1x60A30 PHE 53 H 0.25 0.75 0.31 -0.55 8.34 9.09 1x60A30 PHE 53 HA 0.04 0.23 0.91 -0.75 4.62 5.04 1x60A30 PHE 53 HB2 0.06 0.04 0.06 -0.04 3.15 3.28 1x60A30 PHE 53 HB3 0.04 -0.04 0.18 -0.04 3.06 3.19 1x60A30 PHE 53 HD2 0.02 0.08 -0.10 -0.04 7.28 7.24 1x60A30 PHE 53 HE2 -0.01 0.10 -0.18 -0.04 7.38 7.24 1x60A30 PHE 53 HZ -0.02 0.06 -0.07 -0.04 7.32 7.24 1x60A30 SER 54 H 0.22 0.18 0.19 -0.55 8.46 8.51 1x60A30 SER 54 HA 0.12 0.16 0.61 -0.75 4.49 4.62 1x60A30 SER 54 HB2 0.09 0.04 0.13 -0.04 3.95 4.16 1x60A30 SER 54 HB3 0.08 0.05 0.12 -0.04 3.93 4.14 1x60A30 SER 55 H 0.24 0.05 -0.11 -0.55 8.46 8.10 1x60A30 SER 55 HA 0.11 0.24 0.95 -0.75 4.49 5.04 1x60A30 SER 55 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 1x60A30 SER 55 HB3 -0.09 -0.11 -0.02 -0.04 3.93 3.67 1x60A30 LYS 56 H -1.04 0.27 0.12 -0.55 8.42 7.22 1x60A30 LYS 56 HA -0.40 0.09 0.35 -0.75 4.32 3.61 1x60A30 LYS 56 HB2 -1.69 0.07 0.08 -0.04 1.87 0.29 1x60A30 LYS 56 HB3 -0.53 0.02 0.06 -0.04 1.79 1.31 1x60A30 LYS 56 HG2 -0.19 0.04 -0.15 -0.04 1.46 1.11 1x60A30 LYS 56 HG3 -0.15 -0.07 -0.00 -0.04 1.46 1.19 1x60A30 LYS 56 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 1x60A30 LYS 56 HD3 0.06 -0.01 -0.08 -0.04 1.68 1.62 1x60A30 LYS 56 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 1x60A30 LYS 56 HE3 -0.13 0.01 -0.04 -0.04 2.99 2.79 1x60A30 ASP 57 H -0.26 0.12 -0.19 -0.55 8.40 7.52 1x60A30 ASP 57 HA -0.15 0.08 0.30 -0.75 4.63 4.11 1x60A30 ASP 57 HB2 -0.12 0.09 -0.01 -0.04 2.71 2.63 1x60A30 ASP 57 HB3 -0.12 0.04 0.07 -0.04 2.70 2.65 1x60A30 ASN 58 H -0.22 0.22 -0.69 -0.55 8.53 7.29 1x60A30 ASN 58 HA -0.47 0.11 0.45 -0.75 4.76 4.10 1x60A30 ASN 58 HB2 -0.52 0.13 0.10 -0.04 2.88 2.54 1x60A30 ASN 58 HB3 -2.61 0.03 -0.04 -0.04 2.79 0.12 1x60A30 ASN 58 HD21 -0.20 0.02 -0.03 -0.04 7.03 6.78 1x60A30 ASN 58 HD22 -0.46 0.06 -0.03 -0.04 7.74 7.27 1x60A30 ALA 59 H -0.07 0.22 -0.03 -0.55 8.40 7.97 1x60A30 ALA 59 HA 0.13 0.11 0.31 -0.75 4.34 4.14 1x60A30 ALA 59 HB3 0.12 0.02 -0.12 -0.04 1.41 1.39 1x60A30 ASP 60 H -0.09 0.59 -0.21 -0.55 8.40 8.14 1x60A30 ASP 60 HA -0.04 0.02 0.37 -0.75 4.63 4.22 1x60A30 ASP 60 HB2 -0.10 0.06 0.05 -0.04 2.71 2.68 1x60A30 ASP 60 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.57 1x60A30 THR 61 H -0.13 0.42 -0.21 -0.55 8.28 7.81 1x60A30 THR 61 HA -0.07 0.01 0.36 -0.75 4.39 3.95 1x60A30 THR 61 HB -0.17 0.09 0.10 -0.04 4.32 4.30 1x60A30 THR 61 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 1x60A30 LEU 62 H -0.14 0.43 -0.38 -0.55 8.37 7.72 1x60A30 LEU 62 HA -0.41 0.06 0.39 -0.75 4.35 3.64 1x60A30 LEU 62 HB2 -0.06 0.11 0.10 -0.04 1.64 1.75 1x60A30 LEU 62 HB3 -0.11 0.07 0.07 -0.04 1.64 1.63 1x60A30 LEU 62 HG -0.12 0.09 -0.12 -0.04 1.64 1.46 1x60A30 LEU 62 HD13 -1.35 -0.03 -0.22 -0.04 0.93 -0.70 1x60A30 LEU 62 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1x60A30 ALA 63 H -0.07 0.77 -0.00 -0.55 8.40 8.55 1x60A30 ALA 63 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 1x60A30 ALA 63 HB3 -0.00 0.05 -0.12 -0.04 1.41 1.30 1x60A30 ALA 64 H -0.03 0.66 -0.04 -0.55 8.40 8.45 1x60A30 ALA 64 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1x60A30 ALA 64 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1x60A30 ARG 65 H -0.02 0.31 -0.61 -0.55 8.46 7.59 1x60A30 ARG 65 HA 0.07 0.00 0.43 -0.75 4.34 4.09 1x60A30 ARG 65 HB2 0.02 0.34 0.25 -0.04 1.90 2.47 1x60A30 ARG 65 HB3 0.15 0.06 0.08 -0.04 1.80 2.05 1x60A30 ARG 65 HG2 0.41 -0.02 -0.02 -0.04 1.67 2.00 1x60A30 ARG 65 HG3 0.14 -0.05 0.05 -0.04 1.67 1.77 1x60A30 ARG 65 HD2 0.17 0.01 -0.04 -0.04 3.22 3.32 1x60A30 ARG 65 HD3 0.56 0.03 -0.06 -0.04 3.22 3.72 1x60A30 ALA 66 H 0.07 0.58 -0.10 -0.55 8.40 8.41 1x60A30 ALA 66 HA 0.50 0.02 0.43 -0.75 4.34 4.53 1x60A30 ALA 66 HB3 0.31 -0.01 0.05 -0.04 1.41 1.71 1x60A30 LYS 67 H 0.05 0.54 -0.05 -0.55 8.42 8.40 1x60A30 LYS 67 HA 0.00 0.32 0.60 -0.75 4.32 4.49 1x60A30 LYS 67 HB2 0.01 0.07 0.26 -0.04 1.87 2.17 1x60A30 LYS 67 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 1x60A30 LYS 67 HG2 0.02 -0.06 0.07 -0.04 1.46 1.44 1x60A30 LYS 67 HG3 0.04 -0.01 0.21 -0.04 1.46 1.66 1x60A30 LYS 67 HD2 0.02 0.04 -0.15 -0.04 1.69 1.57 1x60A30 LYS 67 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1x60A30 LYS 67 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1x60A30 LYS 67 HE3 0.02 0.10 0.07 -0.04 2.99 3.15 1x60A30 ASN 68 H -0.01 0.61 -0.07 -0.55 8.53 8.51 1x60A30 ASN 68 HA -0.05 0.01 0.46 -0.75 4.76 4.43 1x60A30 ASN 68 HB2 -0.01 0.05 0.15 -0.04 2.88 3.03 1x60A30 ASN 68 HB3 -0.00 0.08 0.07 -0.04 2.79 2.90 1x60A30 ASN 68 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 1x60A30 ASN 68 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1x60A30 ALA 69 H -0.12 0.26 -0.49 -0.55 8.40 7.50 1x60A30 ALA 69 HA -0.21 0.02 0.52 -0.75 4.34 3.91 1x60A30 ALA 69 HB3 -0.31 0.00 0.11 -0.04 1.41 1.17 1x60A30 GLY 70 H -0.40 0.29 -0.29 -0.55 8.43 7.49 1x60A30 GLY 70 HA2 -0.18 0.01 0.26 -0.51 4.01 3.59 1x60A30 GLY 70 HA3 -0.33 0.12 0.89 -0.51 4.01 4.18 1x60A30 PHE 71 H -0.34 0.82 0.33 -0.55 8.34 8.60 1x60A30 PHE 71 HA 0.06 0.14 0.85 -0.75 4.62 4.92 1x60A30 PHE 71 HB2 0.11 -0.12 -0.13 -0.04 3.15 2.97 1x60A30 PHE 71 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1x60A30 PHE 71 HD2 0.13 0.05 -0.23 -0.04 7.28 7.18 1x60A30 PHE 71 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.23 1x60A30 PHE 71 HZ -0.01 0.05 -0.08 -0.04 7.32 7.24 1x60A30 ASP 72 H 0.20 0.18 0.08 -0.55 8.40 8.31 1x60A30 ASP 72 HA 0.08 0.16 0.71 -0.75 4.63 4.83 1x60A30 ASP 72 HB2 0.08 -0.01 0.08 -0.04 2.71 2.83 1x60A30 ASP 72 HB3 0.09 0.07 0.27 -0.04 2.70 3.09 1x60A30 ALA 73 H 0.12 0.34 -0.13 -0.55 8.40 8.18 1x60A30 ALA 73 HA 0.08 0.19 0.47 -0.75 4.34 4.33 1x60A30 ALA 73 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 1x60A30 ILE 74 H 0.04 0.53 0.39 -0.55 8.25 8.66 1x60A30 ILE 74 HA 0.02 0.14 0.90 -0.75 4.18 4.48 1x60A30 ILE 74 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 1x60A30 ILE 74 HG12 0.02 0.13 0.05 -0.04 1.49 1.64 1x60A30 ILE 74 HG13 0.02 -0.17 0.18 -0.04 1.21 1.19 1x60A30 ILE 74 HG23 0.02 0.01 -0.28 -0.04 0.93 0.64 1x60A30 ILE 74 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1x60A30 VAL 75 H 0.02 0.16 0.17 -0.55 8.24 8.05 1x60A30 VAL 75 HA 0.05 0.35 1.03 -0.75 4.13 4.80 1x60A30 VAL 75 HB 0.03 -0.01 0.05 -0.04 2.12 2.14 1x60A30 VAL 75 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1x60A30 VAL 75 HG23 0.01 -0.01 -0.42 -0.04 0.95 0.49 1x60A30 ILE 76 H 0.07 0.66 0.37 -0.55 8.25 8.79 1x60A30 ILE 76 HA 0.05 0.13 0.88 -0.75 4.18 4.48 1x60A30 ILE 76 HB 0.02 0.04 -0.17 -0.04 1.89 1.74 1x60A30 ILE 76 HG12 0.01 0.00 -0.40 -0.04 1.49 1.05 1x60A30 ILE 76 HG13 0.01 0.00 0.01 -0.04 1.21 1.20 1x60A30 ILE 76 HG23 0.02 0.04 -0.00 -0.04 0.93 0.94 1x60A30 ILE 76 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1x60A30 LEU 77 H 0.05 0.18 0.11 -0.55 8.37 8.17 1x60A30 LEU 77 HA -0.06 0.39 0.87 -0.75 4.35 4.79 1x60A30 LEU 77 HB2 0.19 -0.03 -0.02 -0.04 1.64 1.74 1x60A30 LEU 77 HB3 0.06 0.02 0.17 -0.04 1.64 1.84 1x60A30 LEU 77 HG -0.07 -0.01 -0.37 -0.04 1.64 1.15 1x60A30 LEU 77 HD13 -0.44 -0.01 -0.22 -0.04 0.93 0.21 1x60A30 LEU 77 HD23 0.05 0.00 -0.05 -0.04 0.89 0.86 1x60A30 GLU 78 H -0.09 0.69 0.32 -0.55 8.60 8.98 1x60A30 GLU 78 HA -0.04 0.14 0.71 -0.75 4.29 4.34 1x60A30 GLU 78 HB2 -0.06 -0.01 0.20 -0.04 2.09 2.19 1x60A30 GLU 78 HB3 -0.04 0.05 0.02 -0.04 1.99 1.97 1x60A30 GLU 78 HG2 -0.02 -0.01 -0.17 -0.04 2.34 2.10 1x60A30 GLU 78 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.24 1x60A30 SER 79 H -0.04 0.28 0.08 -0.55 8.46 8.23 1x60A30 SER 79 HA -0.06 0.32 0.66 -0.75 4.49 4.65 1x60A30 SER 79 HB2 -0.04 0.02 -0.03 -0.04 3.95 3.86 1x60A30 SER 79 HB3 -0.03 0.11 -0.03 -0.04 3.93 3.93