============================================================================= 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 -11.774 -2.112 0.361 -99.200 -91.000 PHE 17 1.000 10.695 0.879 -6.478 -99.200 -91.000 PHE 35 1.000 -0.222 9.721 2.786 -99.200 -91.000 TYR 46 0.840 13.049 -6.427 -0.195 -99.200 -91.000 PHE 53 1.000 -6.545 3.648 5.799 -99.200 -91.000 PHE 71 1.000 4.982 10.925 -1.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x60A1 LEU 1 HA 0.00 -0.12 0.20 -0.75 4.35 3.67 1x60A1 LEU 1 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1x60A1 LEU 1 HB3 0.00 0.02 0.13 -0.04 1.64 1.74 1x60A1 LEU 1 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 1x60A1 LEU 1 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.89 1x60A1 LEU 1 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1x60A1 LYS 2 H 0.00 0.04 0.04 -0.55 8.42 7.95 1x60A1 LYS 2 HA -0.00 -0.05 0.41 -0.75 4.32 3.93 1x60A1 LYS 2 HB2 0.00 0.24 0.02 -0.04 1.87 2.09 1x60A1 LYS 2 HB3 0.00 -0.04 0.03 -0.04 1.79 1.75 1x60A1 LYS 2 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1x60A1 LYS 2 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.27 1x60A1 LYS 2 HD2 -0.00 0.07 -0.13 -0.04 1.69 1.59 1x60A1 LYS 2 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1x60A1 LYS 2 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1x60A1 LYS 2 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1x60A1 LYS 3 H 0.00 0.22 0.15 -0.55 8.42 8.24 1x60A1 LYS 3 HA 0.00 0.08 0.54 -0.75 4.32 4.18 1x60A1 LYS 3 HB2 0.00 -0.01 -0.32 -0.04 1.87 1.50 1x60A1 LYS 3 HB3 0.01 -0.03 -0.10 -0.04 1.79 1.62 1x60A1 LYS 3 HG2 0.00 0.21 0.18 -0.04 1.46 1.81 1x60A1 LYS 3 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 1x60A1 LYS 3 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1x60A1 LYS 3 HD3 0.01 -0.16 0.08 -0.04 1.68 1.56 1x60A1 LYS 3 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 1x60A1 LYS 3 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1x60A1 THR 4 H 0.01 0.10 0.07 -0.55 8.28 7.91 1x60A1 THR 4 HA 0.01 -0.06 0.42 -0.75 4.39 4.01 1x60A1 THR 4 HB 0.01 0.19 0.15 -0.04 4.32 4.62 1x60A1 THR 4 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1x60A1 SER 5 H 0.01 0.05 0.11 -0.55 8.46 8.09 1x60A1 SER 5 HA 0.00 0.07 0.46 -0.75 4.49 4.27 1x60A1 SER 5 HB2 0.00 0.06 -0.05 -0.04 3.95 3.92 1x60A1 SER 5 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1x60A1 SER 6 H -0.00 0.15 0.17 -0.55 8.46 8.23 1x60A1 SER 6 HA -0.01 0.16 0.90 -0.75 4.49 4.78 1x60A1 SER 6 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 1x60A1 SER 6 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.86 1x60A1 SER 7 H -0.03 0.29 0.02 -0.55 8.46 8.19 1x60A1 SER 7 HA -0.03 0.04 0.52 -0.75 4.49 4.26 1x60A1 SER 7 HB2 -0.01 0.04 -0.38 -0.04 3.95 3.55 1x60A1 SER 7 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 1x60A1 GLY 8 H -0.07 0.08 0.08 -0.55 8.43 7.97 1x60A1 GLY 8 HA2 -0.12 0.05 0.03 -0.51 4.01 3.46 1x60A1 GLY 8 HA3 -0.17 0.11 0.45 -0.51 4.01 3.88 1x60A1 LEU 9 H -0.23 0.13 0.18 -0.55 8.37 7.91 1x60A1 LEU 9 HA -0.27 0.18 0.80 -0.75 4.35 4.31 1x60A1 LEU 9 HB2 -0.09 -0.04 0.09 -0.04 1.64 1.55 1x60A1 LEU 9 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 1x60A1 LEU 9 HG -0.09 0.06 -0.66 -0.04 1.64 0.91 1x60A1 LEU 9 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.72 1x60A1 LEU 9 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1x60A1 TYR 10 H -0.04 0.48 0.17 -0.55 8.29 8.35 1x60A1 TYR 10 HA 0.03 0.25 0.95 -0.75 4.56 5.04 1x60A1 TYR 10 HB2 0.10 0.03 -0.18 -0.04 3.06 2.97 1x60A1 TYR 10 HB3 0.05 -0.04 -0.04 -0.04 2.98 2.91 1x60A1 TYR 10 HD2 0.03 0.00 -0.60 -0.04 7.15 6.54 1x60A1 TYR 10 HE2 0.01 0.18 0.03 -0.04 6.85 7.03 1x60A1 LYS 11 H 0.09 0.56 0.35 -0.55 8.42 8.87 1x60A1 LYS 11 HA 0.09 0.29 1.16 -0.75 4.32 5.10 1x60A1 LYS 11 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 1x60A1 LYS 11 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 1x60A1 LYS 11 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1x60A1 LYS 11 HG3 -0.00 -0.07 -0.42 -0.04 1.46 0.93 1x60A1 LYS 11 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.50 1x60A1 LYS 11 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.52 1x60A1 LYS 11 HE2 -0.05 0.02 -0.11 -0.04 2.99 2.80 1x60A1 LYS 11 HE3 -0.04 -0.01 -0.13 -0.04 2.99 2.76 1x60A1 VAL 12 H 0.05 0.56 0.20 -0.55 8.24 8.51 1x60A1 VAL 12 HA 0.04 0.33 1.16 -0.75 4.13 4.91 1x60A1 VAL 12 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1x60A1 VAL 12 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1x60A1 VAL 12 HG23 0.07 0.03 0.21 -0.04 0.95 1.21 1x60A1 GLN 13 H 0.03 0.80 0.48 -0.55 8.47 9.24 1x60A1 GLN 13 HA 0.03 0.14 1.15 -0.75 4.36 4.92 1x60A1 GLN 13 HB2 0.01 -0.00 -0.17 -0.04 2.15 1.94 1x60A1 GLN 13 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1x60A1 GLN 13 HG2 -0.01 -0.13 -0.08 -0.04 2.40 2.14 1x60A1 GLN 13 HG3 0.00 0.19 -0.08 -0.04 2.39 2.46 1x60A1 GLN 13 HE21 -0.02 0.02 -0.11 -0.04 6.97 6.82 1x60A1 GLN 13 HE22 -0.03 -0.01 -0.11 -0.04 7.69 7.49 1x60A1 ILE 14 H 0.04 0.50 0.32 -0.55 8.25 8.57 1x60A1 ILE 14 HA 0.07 0.50 0.84 -0.75 4.18 4.84 1x60A1 ILE 14 HB 0.13 -0.06 -0.03 -0.04 1.89 1.89 1x60A1 ILE 14 HG12 0.06 0.13 0.04 -0.04 1.49 1.69 1x60A1 ILE 14 HG13 0.05 -0.03 -0.16 -0.04 1.21 1.03 1x60A1 ILE 14 HG23 0.15 -0.02 -0.34 -0.04 0.93 0.67 1x60A1 ILE 14 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 1x60A1 GLY 15 H -0.00 0.16 0.15 -0.55 8.43 8.20 1x60A1 GLY 15 HA2 -0.15 0.07 0.33 -0.51 4.01 3.75 1x60A1 GLY 15 HA3 -0.11 0.15 0.59 -0.51 4.01 4.12 1x60A1 ALA 16 H -0.78 0.31 0.21 -0.55 8.40 7.59 1x60A1 ALA 16 HA -0.20 0.16 0.91 -0.75 4.34 4.45 1x60A1 ALA 16 HB3 -0.13 -0.01 -0.13 -0.04 1.41 1.10 1x60A1 PHE 17 H 0.11 0.78 0.38 -0.55 8.34 9.06 1x60A1 PHE 17 HA 0.04 0.18 0.81 -0.75 4.62 4.90 1x60A1 PHE 17 HB2 0.01 0.03 0.03 -0.04 3.15 3.18 1x60A1 PHE 17 HB3 0.02 -0.02 0.15 -0.04 3.06 3.17 1x60A1 PHE 17 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.14 1x60A1 PHE 17 HE2 0.02 0.03 -0.12 -0.04 7.38 7.26 1x60A1 PHE 17 HZ 0.02 0.09 -0.05 -0.04 7.32 7.34 1x60A1 LYS 18 H 0.17 0.23 0.20 -0.55 8.42 8.48 1x60A1 LYS 18 HA 0.19 0.11 0.56 -0.75 4.32 4.42 1x60A1 LYS 18 HB2 0.09 -0.02 0.22 -0.04 1.87 2.12 1x60A1 LYS 18 HB3 0.08 -0.02 0.03 -0.04 1.79 1.84 1x60A1 LYS 18 HG2 0.11 0.03 0.25 -0.04 1.46 1.81 1x60A1 LYS 18 HG3 0.07 0.10 0.21 -0.04 1.46 1.79 1x60A1 LYS 18 HD2 0.05 -0.06 0.05 -0.04 1.69 1.69 1x60A1 LYS 18 HD3 0.05 0.02 0.09 -0.04 1.68 1.80 1x60A1 LYS 18 HE2 0.04 0.02 0.06 -0.04 2.99 3.07 1x60A1 LYS 18 HE3 0.05 -0.05 0.05 -0.04 2.99 3.00 1x60A1 VAL 19 H 0.14 -0.00 -0.54 -0.55 8.24 7.29 1x60A1 VAL 19 HA -0.11 0.23 0.93 -0.75 4.13 4.42 1x60A1 VAL 19 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 1x60A1 VAL 19 HG13 -0.10 -0.05 0.01 -0.04 0.97 0.79 1x60A1 VAL 19 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.87 1x60A1 LYS 20 H -0.49 0.27 0.16 -0.55 8.42 7.80 1x60A1 LYS 20 HA -0.56 0.15 0.45 -0.75 4.32 3.61 1x60A1 LYS 20 HB2 -1.56 0.09 0.07 -0.04 1.87 0.43 1x60A1 LYS 20 HB3 -0.39 0.00 0.09 -0.04 1.79 1.46 1x60A1 LYS 20 HG2 -0.13 -0.06 -0.05 -0.04 1.46 1.18 1x60A1 LYS 20 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.42 1x60A1 LYS 20 HD2 0.02 0.06 -0.05 -0.04 1.69 1.68 1x60A1 LYS 20 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 1x60A1 LYS 20 HE2 -0.09 -0.07 -0.40 -0.04 2.99 2.38 1x60A1 LYS 20 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.80 1x60A1 ALA 21 H -0.19 0.13 -0.03 -0.55 8.40 7.78 1x60A1 ALA 21 HA -0.09 0.14 0.36 -0.75 4.34 3.99 1x60A1 ALA 21 HB3 -0.08 0.05 0.05 -0.04 1.41 1.38 1x60A1 ASN 22 H -0.13 0.04 -0.64 -0.55 8.53 7.25 1x60A1 ASN 22 HA -0.18 0.14 0.50 -0.75 4.76 4.46 1x60A1 ASN 22 HB2 -0.16 0.09 0.04 -0.04 2.88 2.80 1x60A1 ASN 22 HB3 -0.63 0.05 -0.04 -0.04 2.79 2.13 1x60A1 ASN 22 HD21 -0.31 0.03 0.02 -0.04 7.03 6.72 1x60A1 ASN 22 HD22 -0.16 0.04 -0.02 -0.04 7.74 7.56 1x60A1 ALA 23 H -0.05 0.23 -0.25 -0.55 8.40 7.78 1x60A1 ALA 23 HA 0.20 0.06 0.37 -0.75 4.34 4.21 1x60A1 ALA 23 HB3 0.16 0.04 -0.01 -0.04 1.41 1.56 1x60A1 ASP 24 H -0.05 0.29 -0.50 -0.55 8.40 7.60 1x60A1 ASP 24 HA -0.00 0.10 0.53 -0.75 4.63 4.50 1x60A1 ASP 24 HB2 -0.05 0.05 0.09 -0.04 2.71 2.76 1x60A1 ASP 24 HB3 -0.04 0.04 -0.08 -0.04 2.70 2.58 1x60A1 SER 25 H -0.06 0.32 -0.16 -0.55 8.46 8.01 1x60A1 SER 25 HA -0.05 0.09 0.41 -0.75 4.49 4.18 1x60A1 SER 25 HB2 -0.08 0.12 0.19 -0.04 3.95 4.13 1x60A1 SER 25 HB3 -0.09 0.05 0.02 -0.04 3.93 3.86 1x60A1 LEU 26 H -0.05 0.33 -0.35 -0.55 8.37 7.76 1x60A1 LEU 26 HA -0.07 0.10 0.39 -0.75 4.35 4.01 1x60A1 LEU 26 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 1x60A1 LEU 26 HB3 0.09 0.04 0.02 -0.04 1.64 1.76 1x60A1 LEU 26 HG 0.03 -0.04 -0.26 -0.04 1.64 1.32 1x60A1 LEU 26 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 1x60A1 LEU 26 HD23 0.31 -0.00 -0.20 -0.04 0.89 0.95 1x60A1 ALA 27 H -0.01 0.38 -0.32 -0.55 8.40 7.90 1x60A1 ALA 27 HA -0.03 -0.02 0.28 -0.75 4.34 3.82 1x60A1 ALA 27 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1x60A1 SER 28 H -0.06 0.22 -0.88 -0.55 8.46 7.19 1x60A1 SER 28 HA -0.05 0.04 0.46 -0.75 4.49 4.18 1x60A1 SER 28 HB2 -0.05 0.16 0.18 -0.04 3.95 4.20 1x60A1 SER 28 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.78 1x60A1 ASN 29 H -0.16 0.40 -0.10 -0.55 8.53 8.13 1x60A1 ASN 29 HA -0.11 0.05 0.39 -0.75 4.76 4.34 1x60A1 ASN 29 HB2 -0.25 0.03 0.04 -0.04 2.88 2.67 1x60A1 ASN 29 HB3 -0.22 0.05 0.17 -0.04 2.79 2.74 1x60A1 ASN 29 HD21 -2.05 -0.10 -0.20 -0.04 7.03 4.64 1x60A1 ASN 29 HD22 -3.25 -0.00 -0.86 -0.04 7.74 3.58 1x60A1 ALA 30 H -0.35 0.39 -0.23 -0.55 8.40 7.66 1x60A1 ALA 30 HA -0.17 0.07 0.33 -0.75 4.34 3.81 1x60A1 ALA 30 HB3 0.08 0.02 -0.07 -0.04 1.41 1.40 1x60A1 GLU 31 H -0.10 0.35 -0.37 -0.55 8.60 7.94 1x60A1 GLU 31 HA -0.06 0.12 0.44 -0.75 4.29 4.04 1x60A1 GLU 31 HB2 -0.04 0.08 0.21 -0.04 2.09 2.30 1x60A1 GLU 31 HB3 -0.05 0.17 0.13 -0.04 1.99 2.20 1x60A1 GLU 31 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 1x60A1 GLU 31 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.28 1x60A1 ALA 32 H -0.10 0.39 -0.42 -0.55 8.40 7.73 1x60A1 ALA 32 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 1x60A1 ALA 32 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1x60A1 LYS 33 H -0.19 0.29 -0.15 -0.55 8.42 7.82 1x60A1 LYS 33 HA -0.18 0.03 0.40 -0.75 4.32 3.81 1x60A1 LYS 33 HB2 -1.49 0.06 0.08 -0.04 1.87 0.48 1x60A1 LYS 33 HB3 -0.81 -0.05 -0.02 -0.04 1.79 0.87 1x60A1 LYS 33 HG2 0.19 0.05 0.05 -0.04 1.46 1.71 1x60A1 LYS 33 HG3 0.23 -0.03 -0.04 -0.04 1.46 1.57 1x60A1 LYS 33 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1x60A1 LYS 33 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.63 1x60A1 LYS 33 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1x60A1 LYS 33 HE3 -0.02 -0.04 -0.17 -0.04 2.99 2.72 1x60A1 GLY 34 H -0.39 0.18 -0.51 -0.55 8.43 7.17 1x60A1 GLY 34 HA2 -0.08 0.14 0.28 -0.51 4.01 3.85 1x60A1 GLY 34 HA3 -0.07 0.11 0.85 -0.51 4.01 4.40 1x60A1 PHE 35 H -0.27 0.33 0.04 -0.55 8.34 7.88 1x60A1 PHE 35 HA 0.07 0.16 0.74 -0.75 4.62 4.84 1x60A1 PHE 35 HB2 0.04 -0.05 -0.24 -0.04 3.15 2.85 1x60A1 PHE 35 HB3 0.08 -0.10 -0.17 -0.04 3.06 2.82 1x60A1 PHE 35 HD2 0.10 -0.00 -0.33 -0.04 7.28 7.02 1x60A1 PHE 35 HE2 0.16 0.02 -0.18 -0.04 7.38 7.34 1x60A1 PHE 35 HZ 0.10 0.01 -0.15 -0.04 7.32 7.23 1x60A1 ASP 36 H 0.17 0.08 0.10 -0.55 8.40 8.20 1x60A1 ASP 36 HA 0.05 0.19 0.67 -0.75 4.63 4.79 1x60A1 ASP 36 HB2 -0.04 -0.20 0.28 -0.04 2.71 2.71 1x60A1 ASP 36 HB3 -0.02 0.10 0.10 -0.04 2.70 2.84 1x60A1 SER 37 H 0.04 0.29 0.19 -0.55 8.46 8.43 1x60A1 SER 37 HA 0.04 0.26 0.74 -0.75 4.49 4.78 1x60A1 SER 37 HB2 0.01 -0.12 0.12 -0.04 3.95 3.93 1x60A1 SER 37 HB3 0.02 0.04 0.10 -0.04 3.93 4.06 1x60A1 ILE 38 H 0.02 0.38 0.34 -0.55 8.25 8.44 1x60A1 ILE 38 HA 0.01 0.08 0.67 -0.75 4.18 4.20 1x60A1 ILE 38 HB -0.00 0.11 -0.10 -0.04 1.89 1.86 1x60A1 ILE 38 HG12 -0.00 -0.09 -0.27 -0.04 1.49 1.09 1x60A1 ILE 38 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.02 1x60A1 ILE 38 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1x60A1 ILE 38 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.76 1x60A1 VAL 39 H 0.03 0.19 0.13 -0.55 8.24 8.05 1x60A1 VAL 39 HA 0.07 0.58 1.21 -0.75 4.13 5.24 1x60A1 VAL 39 HB 0.10 -0.03 0.14 -0.04 2.12 2.28 1x60A1 VAL 39 HG13 0.26 -0.03 -0.13 -0.04 0.97 1.03 1x60A1 VAL 39 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.71 1x60A1 LEU 40 H 0.03 0.45 0.27 -0.55 8.37 8.57 1x60A1 LEU 40 HA -0.03 0.19 1.00 -0.75 4.35 4.76 1x60A1 LEU 40 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 1x60A1 LEU 40 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 1x60A1 LEU 40 HG -0.06 -0.09 -0.28 -0.04 1.64 1.17 1x60A1 LEU 40 HD13 -0.08 -0.01 -0.29 -0.04 0.93 0.52 1x60A1 LEU 40 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.72 1x60A1 LEU 41 H -0.15 0.20 0.15 -0.55 8.37 8.02 1x60A1 LEU 41 HA -0.69 0.14 0.85 -0.75 4.35 3.90 1x60A1 LEU 41 HB2 -1.33 -0.04 0.02 -0.04 1.64 0.26 1x60A1 LEU 41 HB3 -0.29 -0.01 0.18 -0.04 1.64 1.48 1x60A1 LEU 41 HG -0.22 -0.04 -0.19 -0.04 1.64 1.15 1x60A1 LEU 41 HD13 -0.41 0.03 -0.09 -0.04 0.93 0.42 1x60A1 LEU 41 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1x60A1 LYS 42 H -0.23 0.84 0.46 -0.55 8.42 8.93 1x60A1 LYS 42 HA -0.10 0.18 0.78 -0.75 4.32 4.43 1x60A1 LYS 42 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 1x60A1 LYS 42 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.67 1x60A1 LYS 42 HG2 -0.05 0.01 -0.15 -0.04 1.46 1.23 1x60A1 LYS 42 HG3 -0.07 0.00 0.02 -0.04 1.46 1.36 1x60A1 LYS 42 HD2 -0.04 0.03 -0.45 -0.04 1.69 1.19 1x60A1 LYS 42 HD3 -0.03 0.04 -0.18 -0.04 1.68 1.47 1x60A1 LYS 42 HE2 -0.02 -0.04 -0.31 -0.04 2.99 2.58 1x60A1 LYS 42 HE3 -0.02 0.03 -1.00 -0.04 2.99 1.96 1x60A1 ASP 43 H -0.05 0.16 0.10 -0.55 8.40 8.06 1x60A1 ASP 43 HA -0.04 0.08 0.34 -0.75 4.63 4.26 1x60A1 ASP 43 HB2 -0.03 0.01 0.17 -0.04 2.71 2.81 1x60A1 ASP 43 HB3 -0.02 0.00 0.22 -0.04 2.70 2.85 1x60A1 GLY 44 H -0.05 0.73 0.54 -0.55 8.43 9.11 1x60A1 GLY 44 HA2 0.02 -0.01 0.36 -0.51 4.01 3.86 1x60A1 GLY 44 HA3 0.00 0.18 0.83 -0.51 4.01 4.51 1x60A1 LEU 45 H -0.04 0.22 -0.09 -0.55 8.37 7.91 1x60A1 LEU 45 HA 0.14 0.15 0.70 -0.75 4.35 4.58 1x60A1 LEU 45 HB2 -0.01 -0.02 -0.25 -0.04 1.64 1.33 1x60A1 LEU 45 HB3 0.05 -0.07 -0.25 -0.04 1.64 1.33 1x60A1 LEU 45 HG 0.01 -0.06 -0.55 -0.04 1.64 1.00 1x60A1 LEU 45 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 1x60A1 LEU 45 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 1x60A1 TYR 46 H 0.26 0.55 0.03 -0.55 8.29 8.57 1x60A1 TYR 46 HA 0.02 0.23 1.00 -0.75 4.56 5.06 1x60A1 TYR 46 HB2 0.09 0.23 -0.00 -0.04 3.06 3.33 1x60A1 TYR 46 HB3 0.06 -0.00 -0.09 -0.04 2.98 2.91 1x60A1 TYR 46 HD2 0.03 0.03 -0.26 -0.04 7.15 6.92 1x60A1 TYR 46 HE2 0.01 0.06 -0.07 -0.04 6.85 6.82 1x60A1 LYS 47 H 0.03 0.64 0.35 -0.55 8.42 8.89 1x60A1 LYS 47 HA -0.01 0.15 1.14 -0.75 4.32 4.85 1x60A1 LYS 47 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 1x60A1 LYS 47 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 1x60A1 LYS 47 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.31 1x60A1 LYS 47 HG3 -0.05 0.03 -0.06 -0.04 1.46 1.33 1x60A1 LYS 47 HD2 -0.04 0.00 -0.26 -0.04 1.69 1.34 1x60A1 LYS 47 HD3 -0.02 -0.20 -0.64 -0.04 1.68 0.78 1x60A1 LYS 47 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.77 1x60A1 LYS 47 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.84 1x60A1 VAL 48 H 0.01 0.74 0.42 -0.55 8.24 8.86 1x60A1 VAL 48 HA 0.06 0.38 1.17 -0.75 4.13 4.98 1x60A1 VAL 48 HB 0.09 -0.00 0.16 -0.04 2.12 2.33 1x60A1 VAL 48 HG13 0.05 -0.05 -0.19 -0.04 0.97 0.73 1x60A1 VAL 48 HG23 0.17 0.03 -0.12 -0.04 0.95 0.99 1x60A1 GLN 49 H 0.02 0.64 0.33 -0.55 8.47 8.92 1x60A1 GLN 49 HA 0.02 0.12 1.20 -0.75 4.36 4.95 1x60A1 GLN 49 HB2 0.00 -0.08 -0.04 -0.04 2.15 1.99 1x60A1 GLN 49 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 1x60A1 GLN 49 HG2 0.01 0.16 -0.14 -0.04 2.40 2.39 1x60A1 GLN 49 HG3 0.00 -0.08 -0.17 -0.04 2.39 2.10 1x60A1 GLN 49 HE21 -0.04 -0.02 -0.49 -0.04 6.97 6.38 1x60A1 GLN 49 HE22 -0.06 -0.02 -0.19 -0.04 7.69 7.37 1x60A1 ILE 50 H 0.03 0.77 0.23 -0.55 8.25 8.73 1x60A1 ILE 50 HA 0.05 0.37 0.76 -0.75 4.18 4.61 1x60A1 ILE 50 HB 0.22 -0.03 -0.25 -0.04 1.89 1.79 1x60A1 ILE 50 HG12 0.12 -0.01 -0.18 -0.04 1.49 1.38 1x60A1 ILE 50 HG13 0.06 -0.01 -0.09 -0.04 1.21 1.13 1x60A1 ILE 50 HG23 0.08 0.04 -0.37 -0.04 0.93 0.63 1x60A1 ILE 50 HD13 0.06 0.01 -0.17 -0.04 0.88 0.74 1x60A1 GLY 51 H 0.01 0.52 0.11 -0.55 8.43 8.52 1x60A1 GLY 51 HA2 -0.15 -0.03 0.44 -0.51 4.01 3.77 1x60A1 GLY 51 HA3 0.12 0.11 0.53 -0.51 4.01 4.27 1x60A1 ALA 52 H -0.64 0.19 0.16 -0.55 8.40 7.56 1x60A1 ALA 52 HA -0.09 0.26 1.11 -0.75 4.34 4.87 1x60A1 ALA 52 HB3 -0.14 0.01 -0.03 -0.04 1.41 1.21 1x60A1 PHE 53 H 0.22 0.80 0.33 -0.55 8.34 9.13 1x60A1 PHE 53 HA 0.04 0.21 0.80 -0.75 4.62 4.91 1x60A1 PHE 53 HB2 0.06 0.01 0.05 -0.04 3.15 3.24 1x60A1 PHE 53 HB3 0.04 -0.04 0.19 -0.04 3.06 3.21 1x60A1 PHE 53 HD2 0.02 0.07 -0.12 -0.04 7.28 7.21 1x60A1 PHE 53 HE2 -0.01 0.08 -0.20 -0.04 7.38 7.21 1x60A1 PHE 53 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 1x60A1 SER 54 H 0.23 0.18 0.20 -0.55 8.46 8.51 1x60A1 SER 54 HA 0.13 0.17 0.65 -0.75 4.49 4.68 1x60A1 SER 54 HB2 0.11 -0.03 0.12 -0.04 3.95 4.11 1x60A1 SER 54 HB3 0.10 0.06 0.13 -0.04 3.93 4.18 1x60A1 SER 55 H 0.23 0.04 -0.10 -0.55 8.46 8.09 1x60A1 SER 55 HA 0.07 0.26 0.97 -0.75 4.49 5.04 1x60A1 SER 55 HB2 0.03 0.04 0.07 -0.04 3.95 4.04 1x60A1 SER 55 HB3 -0.08 -0.14 0.01 -0.04 3.93 3.68 1x60A1 LYS 56 H -1.06 0.30 0.12 -0.55 8.42 7.23 1x60A1 LYS 56 HA -0.49 0.08 0.34 -0.75 4.32 3.50 1x60A1 LYS 56 HB2 -1.68 0.09 0.10 -0.04 1.87 0.33 1x60A1 LYS 56 HB3 -0.48 0.04 -0.00 -0.04 1.79 1.31 1x60A1 LYS 56 HG2 -0.14 -0.05 0.00 -0.04 1.46 1.24 1x60A1 LYS 56 HG3 -0.15 0.07 -0.05 -0.04 1.46 1.29 1x60A1 LYS 56 HD2 -0.17 0.03 -0.13 -0.04 1.69 1.38 1x60A1 LYS 56 HD3 -0.11 -0.10 -0.12 -0.04 1.68 1.31 1x60A1 LYS 56 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1x60A1 LYS 56 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.90 1x60A1 ASP 57 H -0.26 0.11 -0.27 -0.55 8.40 7.43 1x60A1 ASP 57 HA -0.15 0.08 0.31 -0.75 4.63 4.13 1x60A1 ASP 57 HB2 -0.12 0.08 0.00 -0.04 2.71 2.63 1x60A1 ASP 57 HB3 -0.12 0.04 0.06 -0.04 2.70 2.64 1x60A1 ASN 58 H -0.21 0.30 -0.56 -0.55 8.53 7.51 1x60A1 ASN 58 HA -0.46 0.11 0.44 -0.75 4.76 4.10 1x60A1 ASN 58 HB2 -0.45 0.10 0.09 -0.04 2.88 2.58 1x60A1 ASN 58 HB3 -2.46 0.03 -0.04 -0.04 2.79 0.28 1x60A1 ASN 58 HD21 -0.18 0.01 -0.02 -0.04 7.03 6.80 1x60A1 ASN 58 HD22 -0.46 0.06 -0.02 -0.04 7.74 7.28 1x60A1 ALA 59 H -0.05 0.23 -0.08 -0.55 8.40 7.95 1x60A1 ALA 59 HA 0.13 0.12 0.31 -0.75 4.34 4.14 1x60A1 ALA 59 HB3 0.13 0.04 -0.16 -0.04 1.41 1.38 1x60A1 ASP 60 H -0.09 0.57 -0.25 -0.55 8.40 8.09 1x60A1 ASP 60 HA -0.04 0.01 0.37 -0.75 4.63 4.22 1x60A1 ASP 60 HB2 -0.10 0.07 0.08 -0.04 2.71 2.72 1x60A1 ASP 60 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.56 1x60A1 THR 61 H -0.12 0.44 -0.18 -0.55 8.28 7.88 1x60A1 THR 61 HA -0.07 0.02 0.36 -0.75 4.39 3.94 1x60A1 THR 61 HB -0.11 0.01 -0.05 -0.04 4.32 4.14 1x60A1 THR 61 HG23 -0.07 -0.01 0.04 -0.04 1.22 1.13 1x60A1 LEU 62 H -0.14 0.39 -0.41 -0.55 8.37 7.66 1x60A1 LEU 62 HA -0.42 0.06 0.38 -0.75 4.35 3.62 1x60A1 LEU 62 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 1x60A1 LEU 62 HB3 -0.12 0.07 0.06 -0.04 1.64 1.61 1x60A1 LEU 62 HG -0.12 0.07 -0.13 -0.04 1.64 1.42 1x60A1 LEU 62 HD13 -1.40 -0.03 -0.23 -0.04 0.93 -0.76 1x60A1 LEU 62 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.61 1x60A1 ALA 63 H -0.08 0.76 -0.03 -0.55 8.40 8.50 1x60A1 ALA 63 HA -0.02 -0.04 0.28 -0.75 4.34 3.81 1x60A1 ALA 63 HB3 -0.01 0.05 -0.11 -0.04 1.41 1.30 1x60A1 ALA 64 H -0.03 0.66 -0.03 -0.55 8.40 8.45 1x60A1 ALA 64 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1x60A1 ALA 64 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1x60A1 ARG 65 H -0.03 0.32 -0.61 -0.55 8.46 7.58 1x60A1 ARG 65 HA 0.07 -0.00 0.42 -0.75 4.34 4.08 1x60A1 ARG 65 HB2 0.01 0.33 0.24 -0.04 1.90 2.43 1x60A1 ARG 65 HB3 0.11 0.06 0.07 -0.04 1.80 2.01 1x60A1 ARG 65 HG2 0.42 -0.02 -0.02 -0.04 1.67 2.01 1x60A1 ARG 65 HG3 0.14 -0.05 0.05 -0.04 1.67 1.77 1x60A1 ARG 65 HD2 0.16 0.01 -0.05 -0.04 3.22 3.30 1x60A1 ARG 65 HD3 0.55 0.04 -0.06 -0.04 3.22 3.70 1x60A1 ALA 66 H 0.06 0.57 -0.12 -0.55 8.40 8.36 1x60A1 ALA 66 HA 0.51 0.02 0.43 -0.75 4.34 4.53 1x60A1 ALA 66 HB3 0.31 -0.01 0.05 -0.04 1.41 1.71 1x60A1 LYS 67 H 0.05 0.50 -0.06 -0.55 8.42 8.36 1x60A1 LYS 67 HA 0.01 0.32 0.60 -0.75 4.32 4.50 1x60A1 LYS 67 HB2 0.01 0.10 0.26 -0.04 1.87 2.20 1x60A1 LYS 67 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1x60A1 LYS 67 HG2 0.02 -0.06 0.08 -0.04 1.46 1.46 1x60A1 LYS 67 HG3 0.04 -0.04 0.20 -0.04 1.46 1.63 1x60A1 LYS 67 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.50 1x60A1 LYS 67 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1x60A1 LYS 67 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1x60A1 LYS 67 HE3 0.02 0.04 0.04 -0.04 2.99 3.04 1x60A1 ASN 68 H -0.01 0.60 -0.07 -0.55 8.53 8.51 1x60A1 ASN 68 HA -0.05 0.01 0.46 -0.75 4.76 4.44 1x60A1 ASN 68 HB2 -0.00 0.03 0.15 -0.04 2.88 3.01 1x60A1 ASN 68 HB3 0.00 0.08 0.07 -0.04 2.79 2.91 1x60A1 ASN 68 HD21 -0.03 0.08 -0.07 -0.04 7.03 6.97 1x60A1 ASN 68 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 1x60A1 ALA 69 H -0.11 0.26 -0.49 -0.55 8.40 7.52 1x60A1 ALA 69 HA -0.20 0.02 0.51 -0.75 4.34 3.92 1x60A1 ALA 69 HB3 -0.28 0.00 0.11 -0.04 1.41 1.20 1x60A1 GLY 70 H -0.38 0.29 -0.28 -0.55 8.43 7.51 1x60A1 GLY 70 HA2 -0.18 0.01 0.26 -0.51 4.01 3.59 1x60A1 GLY 70 HA3 -0.35 0.13 0.90 -0.51 4.01 4.18 1x60A1 PHE 71 H -0.31 0.81 0.33 -0.55 8.34 8.62 1x60A1 PHE 71 HA 0.06 0.14 0.85 -0.75 4.62 4.91 1x60A1 PHE 71 HB2 0.11 -0.12 -0.14 -0.04 3.15 2.96 1x60A1 PHE 71 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.03 1x60A1 PHE 71 HD2 0.13 0.05 -0.22 -0.04 7.28 7.20 1x60A1 PHE 71 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1x60A1 PHE 71 HZ -0.01 0.07 -0.09 -0.04 7.32 7.25 1x60A1 ASP 72 H 0.20 0.19 0.07 -0.55 8.40 8.31 1x60A1 ASP 72 HA 0.08 0.16 0.72 -0.75 4.63 4.84 1x60A1 ASP 72 HB2 0.08 -0.00 0.08 -0.04 2.71 2.82 1x60A1 ASP 72 HB3 0.09 0.07 0.26 -0.04 2.70 3.08 1x60A1 ALA 73 H 0.12 0.33 -0.14 -0.55 8.40 8.16 1x60A1 ALA 73 HA 0.08 0.17 0.44 -0.75 4.34 4.27 1x60A1 ALA 73 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 1x60A1 ILE 74 H 0.04 0.45 0.38 -0.55 8.25 8.57 1x60A1 ILE 74 HA 0.02 0.14 0.88 -0.75 4.18 4.46 1x60A1 ILE 74 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1x60A1 ILE 74 HG12 0.01 0.06 0.01 -0.04 1.49 1.52 1x60A1 ILE 74 HG13 0.02 -0.06 0.27 -0.04 1.21 1.40 1x60A1 ILE 74 HG23 0.02 0.05 -0.18 -0.04 0.93 0.78 1x60A1 ILE 74 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1x60A1 VAL 75 H 0.02 0.17 0.17 -0.55 8.24 8.06 1x60A1 VAL 75 HA 0.05 0.35 1.05 -0.75 4.13 4.83 1x60A1 VAL 75 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 1x60A1 VAL 75 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 1x60A1 VAL 75 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.47 1x60A1 ILE 76 H 0.07 0.66 0.37 -0.55 8.25 8.79 1x60A1 ILE 76 HA 0.05 0.14 0.90 -0.75 4.18 4.51 1x60A1 ILE 76 HB 0.02 0.04 -0.17 -0.04 1.89 1.74 1x60A1 ILE 76 HG12 0.00 0.00 -0.38 -0.04 1.49 1.07 1x60A1 ILE 76 HG13 0.01 0.01 0.03 -0.04 1.21 1.21 1x60A1 ILE 76 HG23 0.01 0.03 -0.02 -0.04 0.93 0.92 1x60A1 ILE 76 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1x60A1 LEU 77 H 0.04 0.18 0.12 -0.55 8.37 8.17 1x60A1 LEU 77 HA -0.08 0.44 0.91 -0.75 4.35 4.87 1x60A1 LEU 77 HB2 0.13 -0.02 -0.00 -0.04 1.64 1.71 1x60A1 LEU 77 HB3 0.04 -0.00 0.18 -0.04 1.64 1.82 1x60A1 LEU 77 HG -0.07 -0.05 -0.26 -0.04 1.64 1.21 1x60A1 LEU 77 HD13 -0.42 -0.02 -0.13 -0.04 0.93 0.32 1x60A1 LEU 77 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 1x60A1 GLU 78 H -0.09 0.68 0.36 -0.55 8.60 9.00 1x60A1 GLU 78 HA -0.04 0.16 0.90 -0.75 4.29 4.55 1x60A1 GLU 78 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1x60A1 GLU 78 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 1x60A1 GLU 78 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1x60A1 GLU 78 HG3 -0.02 -0.01 -0.31 -0.04 2.34 1.95 1x60A1 SER 79 H -0.04 0.23 0.08 -0.55 8.46 8.18 1x60A1 SER 79 HA -0.06 0.11 0.77 -0.75 4.49 4.55 1x60A1 SER 79 HB2 -0.03 0.07 0.07 -0.04 3.95 4.01 1x60A1 SER 79 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89