============================================================================= 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 2 0.840 41.720 8.139 -10.087 -99.200 -91.000 TYR 14 0.840 21.710 2.239 -3.417 -99.200 -91.000 PHE 20 1.000 16.368 -8.592 7.521 -99.200 -91.000 PHE 49 1.000 23.784 -13.383 4.004 -99.200 -91.000 PHE 50 1.000 24.760 -3.683 4.330 -99.200 -91.000 PHE 60 1.000 20.981 -9.279 11.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkyA14 ASP 1 HA -0.05 -0.00 0.10 -0.75 4.63 3.92 1hkyA14 ASP 1 HB2 -0.08 -0.01 0.03 -0.04 2.71 2.61 1hkyA14 ASP 1 HB3 -0.25 -0.02 0.16 -0.04 2.70 2.55 1hkyA14 TYR 2 H 0.10 0.24 0.05 -0.55 8.29 8.14 1hkyA14 TYR 2 HA -0.00 0.11 0.93 -0.75 4.56 4.85 1hkyA14 TYR 2 HB2 -0.00 -0.00 0.06 -0.04 3.06 3.07 1hkyA14 TYR 2 HB3 -0.00 -0.06 -0.03 -0.04 2.98 2.84 1hkyA14 TYR 2 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.02 1hkyA14 TYR 2 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 1hkyA14 LYS 3 H 0.06 0.15 0.10 -0.55 8.42 8.17 1hkyA14 LYS 3 HA 0.03 0.07 0.33 -0.75 4.32 4.00 1hkyA14 LYS 3 HB2 0.03 -0.13 0.23 -0.04 1.87 1.96 1hkyA14 LYS 3 HB3 0.07 0.08 0.01 -0.04 1.79 1.90 1hkyA14 LYS 3 HG2 0.08 0.28 -0.48 -0.04 1.46 1.30 1hkyA14 LYS 3 HG3 0.04 -0.30 0.00 -0.04 1.46 1.16 1hkyA14 LYS 3 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.58 1hkyA14 LYS 3 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1hkyA14 LYS 3 HE2 0.02 0.04 -0.10 -0.04 2.99 2.92 1hkyA14 LYS 3 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 1hkyA14 ASP 4 H 0.02 -0.15 0.28 -0.55 8.40 8.01 1hkyA14 ASP 4 HA 0.02 0.23 0.79 -0.75 4.63 4.90 1hkyA14 ASP 4 HB2 0.01 -0.06 -0.11 -0.04 2.71 2.51 1hkyA14 ASP 4 HB3 0.01 0.05 -0.05 -0.04 2.70 2.66 1hkyA14 ASP 5 H 0.02 -0.16 0.24 -0.55 8.40 7.95 1hkyA14 ASP 5 HA 0.01 0.15 0.43 -0.75 4.63 4.46 1hkyA14 ASP 5 HB2 0.01 -0.10 0.17 -0.04 2.71 2.75 1hkyA14 ASP 5 HB3 0.01 0.08 -0.02 -0.04 2.70 2.72 1hkyA14 ASP 6 H 0.02 -0.07 -0.29 -0.55 8.40 7.51 1hkyA14 ASP 6 HA 0.00 0.16 0.58 -0.75 4.63 4.63 1hkyA14 ASP 6 HB2 0.02 -0.08 -0.01 -0.04 2.71 2.60 1hkyA14 ASP 6 HB3 0.01 0.04 -0.21 -0.04 2.70 2.51 1hkyA14 ASP 7 H 0.02 -0.11 -0.32 -0.55 8.40 7.44 1hkyA14 ASP 7 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1hkyA14 ASP 7 HB2 0.00 0.06 -0.32 -0.04 2.71 2.41 1hkyA14 ASP 7 HB3 -0.00 0.04 0.21 -0.04 2.70 2.91 1hkyA14 LYS 8 H 0.03 0.09 0.03 -0.55 8.42 8.01 1hkyA14 LYS 8 HA 0.01 0.19 0.73 -0.75 4.32 4.50 1hkyA14 LYS 8 HB2 0.05 0.04 -0.01 -0.04 1.87 1.90 1hkyA14 LYS 8 HB3 0.03 0.01 0.08 -0.04 1.79 1.86 1hkyA14 LYS 8 HG2 0.02 -0.08 -0.38 -0.04 1.46 0.98 1hkyA14 LYS 8 HG3 0.05 0.03 -0.05 -0.04 1.46 1.45 1hkyA14 LYS 8 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1hkyA14 LYS 8 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 1hkyA14 LYS 8 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1hkyA14 LYS 8 HE3 0.00 -0.05 -0.12 -0.04 2.99 2.78 1hkyA14 VAL 9 H 0.01 0.20 0.18 -0.55 8.24 8.09 1hkyA14 VAL 9 HA 0.01 0.21 0.87 -0.75 4.13 4.47 1hkyA14 VAL 9 HB 0.00 -0.15 0.00 -0.04 2.12 1.93 1hkyA14 VAL 9 HG13 -0.01 0.06 -0.12 -0.04 0.97 0.86 1hkyA14 VAL 9 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1hkyA14 LYS 10 H 0.01 0.09 0.19 -0.55 8.42 8.16 1hkyA14 LYS 10 HA 0.03 0.19 0.80 -0.75 4.32 4.59 1hkyA14 LYS 10 HB2 0.02 0.01 -0.07 -0.04 1.87 1.79 1hkyA14 LYS 10 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1hkyA14 LYS 10 HG2 0.03 -0.01 0.11 -0.04 1.46 1.55 1hkyA14 LYS 10 HG3 0.04 0.09 -0.07 -0.04 1.46 1.47 1hkyA14 LYS 10 HD2 0.04 0.03 -0.05 -0.04 1.69 1.66 1hkyA14 LYS 10 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1hkyA14 LYS 10 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 1hkyA14 LYS 10 HE3 0.09 0.07 -0.05 -0.04 2.99 3.06 1hkyA14 LEU 11 H 0.01 -0.07 0.13 -0.55 8.37 7.90 1hkyA14 LEU 11 HA 0.02 0.29 0.86 -0.75 4.35 4.77 1hkyA14 LEU 11 HB2 0.01 0.06 0.18 -0.04 1.64 1.85 1hkyA14 LEU 11 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1hkyA14 LEU 11 HG 0.00 -0.14 0.05 -0.04 1.64 1.51 1hkyA14 LEU 11 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 1hkyA14 LEU 11 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1hkyA14 THR 12 H 0.03 -0.01 -0.36 -0.55 8.28 7.39 1hkyA14 THR 12 HA 0.03 0.05 0.40 -0.75 4.39 4.11 1hkyA14 THR 12 HB 0.02 -0.04 -0.01 -0.04 4.32 4.25 1hkyA14 THR 12 HG23 0.07 0.00 -0.12 -0.04 1.22 1.12 1hkyA14 CYS 13 H 0.09 0.15 0.18 -0.55 8.50 8.37 1hkyA14 CYS 13 HA 0.09 0.16 0.77 -0.75 4.58 4.85 1hkyA14 CYS 13 HB2 0.04 -0.01 0.04 -0.04 2.97 3.01 1hkyA14 CYS 13 HB3 0.04 0.21 -0.06 -0.04 2.97 3.12 1hkyA14 TYR 14 H -0.18 0.30 0.16 -0.55 8.29 8.02 1hkyA14 TYR 14 HA 0.16 0.15 0.67 -0.75 4.56 4.80 1hkyA14 TYR 14 HB2 0.07 -0.03 -0.03 -0.04 3.06 3.03 1hkyA14 TYR 14 HB3 0.09 0.00 -0.22 -0.04 2.98 2.81 1hkyA14 TYR 14 HD2 0.04 -0.04 -0.23 -0.04 7.15 6.88 1hkyA14 TYR 14 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1hkyA14 GLN 15 H 0.13 0.25 0.08 -0.55 8.47 8.39 1hkyA14 GLN 15 HA -0.01 0.04 0.64 -0.75 4.36 4.27 1hkyA14 GLN 15 HB2 -0.01 -0.01 -0.14 -0.04 2.15 1.95 1hkyA14 GLN 15 HB3 -0.03 0.03 -0.11 -0.04 2.02 1.87 1hkyA14 GLN 15 HG2 -0.10 0.07 0.23 -0.04 2.40 2.56 1hkyA14 GLN 15 HG3 -0.06 -0.01 -0.06 -0.04 2.39 2.21 1hkyA14 GLN 15 HE21 -0.03 -0.05 0.07 -0.04 6.97 6.91 1hkyA14 GLN 15 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1hkyA14 ASN 16 H 0.03 0.14 0.13 -0.55 8.53 8.28 1hkyA14 ASN 16 HA -0.02 0.10 0.65 -0.75 4.76 4.74 1hkyA14 ASN 16 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.01 1hkyA14 ASN 16 HB3 -0.01 0.11 0.15 -0.04 2.79 3.00 1hkyA14 ASN 16 HD21 0.02 -0.00 0.07 -0.04 7.03 7.08 1hkyA14 ASN 16 HD22 0.06 -0.00 0.03 -0.04 7.74 7.79 1hkyA14 GLY 17 H -0.12 0.13 0.26 -0.55 8.43 8.16 1hkyA14 GLY 17 HA2 -0.21 0.04 0.29 -0.51 4.01 3.62 1hkyA14 GLY 17 HA3 -0.11 0.17 0.76 -0.51 4.01 4.32 1hkyA14 VAL 18 H -0.12 0.09 0.05 -0.55 8.24 7.71 1hkyA14 VAL 18 HA -0.10 0.19 0.43 -0.75 4.13 3.89 1hkyA14 VAL 18 HB -0.14 0.24 0.04 -0.04 2.12 2.22 1hkyA14 VAL 18 HG13 -0.05 -0.06 -0.20 -0.04 0.97 0.61 1hkyA14 VAL 18 HG23 -0.06 -0.01 -0.36 -0.04 0.95 0.47 1hkyA14 SER 19 H -0.07 0.14 0.21 -0.55 8.46 8.19 1hkyA14 SER 19 HA -0.08 0.09 0.31 -0.75 4.49 4.05 1hkyA14 SER 19 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.94 1hkyA14 SER 19 HB3 -0.01 -0.15 0.16 -0.04 3.93 3.89 1hkyA14 PHE 20 H 0.10 0.09 0.10 -0.55 8.34 8.08 1hkyA14 PHE 20 HA -0.06 0.31 0.52 -0.75 4.62 4.63 1hkyA14 PHE 20 HB2 0.03 -0.04 0.05 -0.04 3.15 3.15 1hkyA14 PHE 20 HB3 -0.29 -0.09 -0.13 -0.04 3.06 2.52 1hkyA14 PHE 20 HD2 -0.13 0.01 -0.43 -0.04 7.28 6.68 1hkyA14 PHE 20 HE2 -0.12 -0.03 -0.03 -0.04 7.38 7.16 1hkyA14 PHE 20 HZ -0.13 -0.05 -0.02 -0.04 7.32 7.08 1hkyA14 THR 21 H 0.14 0.67 0.30 -0.55 8.28 8.84 1hkyA14 THR 21 HA 0.10 0.08 0.56 -0.75 4.39 4.39 1hkyA14 THR 21 HB 0.07 0.04 -0.13 -0.04 4.32 4.27 1hkyA14 THR 21 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1hkyA14 GLY 22 H 0.04 0.18 0.10 -0.55 8.43 8.20 1hkyA14 GLY 22 HA2 -0.02 0.22 0.67 -0.51 4.01 4.37 1hkyA14 GLY 22 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 1hkyA14 GLY 23 H -0.07 0.18 -0.74 -0.55 8.43 7.25 1hkyA14 GLY 23 HA2 -0.09 -0.09 0.21 -0.51 4.01 3.53 1hkyA14 GLY 23 HA3 -0.03 0.14 0.40 -0.51 4.01 4.01 1hkyA14 LYS 24 H 0.07 0.11 0.05 -0.55 8.42 8.10 1hkyA14 LYS 24 HA 0.10 0.20 0.90 -0.75 4.32 4.76 1hkyA14 LYS 24 HB2 0.05 -0.05 0.11 -0.04 1.87 1.93 1hkyA14 LYS 24 HB3 0.06 0.06 -0.01 -0.04 1.79 1.86 1hkyA14 LYS 24 HG2 0.04 0.08 -0.18 -0.04 1.46 1.35 1hkyA14 LYS 24 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.40 1hkyA14 LYS 24 HD2 0.04 0.04 -0.06 -0.04 1.69 1.66 1hkyA14 LYS 24 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1hkyA14 LYS 24 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1hkyA14 LYS 24 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1hkyA14 ALA 25 H 0.17 0.19 -0.05 -0.55 8.40 8.16 1hkyA14 ALA 25 HA -0.05 0.01 0.39 -0.75 4.34 3.94 1hkyA14 ALA 25 HB3 -0.36 0.00 -0.11 -0.04 1.41 0.90 1hkyA14 ILE 26 H -0.06 0.20 0.36 -0.55 8.25 8.20 1hkyA14 ILE 26 HA -0.00 0.10 0.45 -0.75 4.18 3.98 1hkyA14 ILE 26 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 1hkyA14 ILE 26 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1hkyA14 ILE 26 HG13 -0.07 0.23 0.16 -0.04 1.21 1.48 1hkyA14 ILE 26 HG23 0.04 0.02 0.17 -0.04 0.93 1.11 1hkyA14 ILE 26 HD13 -0.02 -0.06 -0.45 -0.04 0.88 0.31 1hkyA14 SER 27 H -0.14 0.19 -0.23 -0.55 8.46 7.73 1hkyA14 SER 27 HA -0.04 0.11 0.42 -0.75 4.49 4.22 1hkyA14 SER 27 HB2 -0.03 0.19 -0.20 -0.04 3.95 3.87 1hkyA14 SER 27 HB3 -0.05 -0.09 -0.11 -0.04 3.93 3.63 1hkyA14 GLU 28 H -0.04 0.29 0.12 -0.55 8.60 8.43 1hkyA14 GLU 28 HA -0.06 0.04 0.87 -0.75 4.29 4.39 1hkyA14 GLU 28 HB2 -0.01 -0.04 -0.00 -0.04 2.09 2.00 1hkyA14 GLU 28 HB3 -0.03 0.25 0.21 -0.04 1.99 2.37 1hkyA14 GLU 28 HG2 -0.10 -0.03 -0.40 -0.04 2.34 1.76 1hkyA14 GLU 28 HG3 -0.04 -0.00 -0.12 -0.04 2.34 2.14 1hkyA14 ALA 29 H 0.00 0.25 -0.01 -0.55 8.40 8.10 1hkyA14 ALA 29 HA 0.00 0.20 0.87 -0.75 4.34 4.66 1hkyA14 ALA 29 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 1hkyA14 LYS 30 H 0.01 0.25 0.07 -0.55 8.42 8.20 1hkyA14 LYS 30 HA 0.02 -0.20 0.49 -0.75 4.32 3.88 1hkyA14 LYS 30 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 1hkyA14 LYS 30 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 1hkyA14 LYS 30 HG2 0.01 0.03 0.12 -0.04 1.46 1.57 1hkyA14 LYS 30 HG3 0.01 -0.09 0.18 -0.04 1.46 1.52 1hkyA14 LYS 30 HD2 0.01 -0.00 0.09 -0.04 1.69 1.74 1hkyA14 LYS 30 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 1hkyA14 LYS 30 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 1hkyA14 LYS 30 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1hkyA14 ALA 31 H 0.03 0.07 0.26 -0.55 8.40 8.21 1hkyA14 ALA 31 HA 0.01 0.22 0.90 -0.75 4.34 4.72 1hkyA14 ALA 31 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.37 1hkyA14 ALA 32 H 0.01 0.20 0.13 -0.55 8.40 8.19 1hkyA14 ALA 32 HA 0.01 0.18 0.45 -0.75 4.34 4.23 1hkyA14 ALA 32 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1hkyA14 SER 33 H 0.01 0.02 -0.46 -0.55 8.46 7.49 1hkyA14 SER 33 HA 0.01 0.24 0.69 -0.75 4.49 4.67 1hkyA14 SER 33 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.87 1hkyA14 SER 33 HB3 -0.01 0.21 -0.12 -0.04 3.93 3.97 1hkyA14 SER 34 H 0.05 0.31 0.09 -0.55 8.46 8.37 1hkyA14 SER 34 HA 0.13 0.03 0.37 -0.75 4.49 4.27 1hkyA14 SER 34 HB2 0.16 0.07 -0.03 -0.04 3.95 4.12 1hkyA14 SER 34 HB3 0.53 0.05 0.07 -0.04 3.93 4.55 1hkyA14 GLN 35 H 0.00 0.10 -0.38 -0.55 8.47 7.64 1hkyA14 GLN 35 HA -0.07 0.11 0.34 -0.75 4.36 3.98 1hkyA14 GLN 35 HB2 -0.02 0.07 0.04 -0.04 2.15 2.20 1hkyA14 GLN 35 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1hkyA14 GLN 35 HG2 -0.02 0.06 -0.07 -0.04 2.40 2.32 1hkyA14 GLN 35 HG3 -0.03 0.01 -0.46 -0.04 2.39 1.87 1hkyA14 GLN 35 HE21 -0.07 -0.13 0.16 -0.04 6.97 6.90 1hkyA14 GLN 35 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1hkyA14 ALA 36 H -0.02 0.24 -0.24 -0.55 8.40 7.84 1hkyA14 ALA 36 HA -0.03 0.10 0.39 -0.75 4.34 4.05 1hkyA14 ALA 36 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1hkyA14 CYS 37 H -0.02 0.24 -0.36 -0.55 8.50 7.81 1hkyA14 CYS 37 HA -0.01 0.06 0.45 -0.75 4.58 4.32 1hkyA14 CYS 37 HB2 0.07 -0.02 0.09 -0.04 2.97 3.06 1hkyA14 CYS 37 HB3 0.06 0.18 0.13 -0.04 2.97 3.31 1hkyA14 GLN 38 H -0.17 0.42 -0.26 -0.55 8.47 7.91 1hkyA14 GLN 38 HA -0.35 0.04 0.45 -0.75 4.36 3.75 1hkyA14 GLN 38 HB2 -0.19 0.15 0.19 -0.04 2.15 2.26 1hkyA14 GLN 38 HB3 -0.21 0.01 -0.02 -0.04 2.02 1.76 1hkyA14 GLN 38 HG2 -0.93 -0.03 -0.06 -0.04 2.40 1.33 1hkyA14 GLN 38 HG3 -0.33 -0.06 -0.08 -0.04 2.39 1.87 1hkyA14 GLN 38 HE21 -0.10 0.08 0.00 -0.04 6.97 6.91 1hkyA14 GLN 38 HE22 -0.14 -0.09 0.03 -0.04 7.69 7.45 1hkyA14 GLU 39 H -0.09 0.44 -0.11 -0.55 8.60 8.30 1hkyA14 GLU 39 HA -0.06 0.10 0.42 -0.75 4.29 4.00 1hkyA14 GLU 39 HB2 -0.03 0.03 0.06 -0.04 2.09 2.10 1hkyA14 GLU 39 HB3 -0.05 0.05 0.12 -0.04 1.99 2.08 1hkyA14 GLU 39 HG2 -0.03 0.21 0.14 -0.04 2.34 2.62 1hkyA14 GLU 39 HG3 -0.03 -0.01 -0.31 -0.04 2.34 1.95 1hkyA14 LEU 40 H -0.05 0.39 -0.19 -0.55 8.37 7.97 1hkyA14 LEU 40 HA -0.03 0.09 0.45 -0.75 4.35 4.10 1hkyA14 LEU 40 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1hkyA14 LEU 40 HB3 -0.02 0.07 0.09 -0.04 1.64 1.73 1hkyA14 LEU 40 HG -0.03 0.20 0.06 -0.04 1.64 1.83 1hkyA14 LEU 40 HD13 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1hkyA14 LEU 40 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1hkyA14 CYS 41 H -0.06 0.30 -0.48 -0.55 8.50 7.71 1hkyA14 CYS 41 HA -0.02 -0.07 0.33 -0.75 4.58 4.06 1hkyA14 CYS 41 HB2 -0.08 0.33 0.24 -0.04 2.97 3.41 1hkyA14 CYS 41 HB3 -0.08 0.13 -0.03 -0.04 2.97 2.95 1hkyA14 GLU 42 H -0.05 0.31 -0.45 -0.55 8.60 7.87 1hkyA14 GLU 42 HA -0.04 0.05 0.33 -0.75 4.29 3.88 1hkyA14 GLU 42 HB2 -0.04 0.16 0.10 -0.04 2.09 2.27 1hkyA14 GLU 42 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 1hkyA14 GLU 42 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.21 1hkyA14 GLU 42 HG3 -0.06 0.10 0.09 -0.04 2.34 2.43 1hkyA14 LYS 43 H -0.03 0.18 -0.35 -0.55 8.42 7.67 1hkyA14 LYS 43 HA -0.02 0.03 0.41 -0.75 4.32 3.99 1hkyA14 LYS 43 HB2 -0.02 0.07 0.12 -0.04 1.87 2.01 1hkyA14 LYS 43 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 1hkyA14 LYS 43 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1hkyA14 LYS 43 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.40 1hkyA14 LYS 43 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1hkyA14 LYS 43 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1hkyA14 LYS 43 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1hkyA14 LYS 43 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1hkyA14 ASP 44 H -0.02 0.53 -0.13 -0.55 8.40 8.22 1hkyA14 ASP 44 HA -0.02 -0.05 0.40 -0.75 4.63 4.21 1hkyA14 ASP 44 HB2 -0.02 0.13 0.13 -0.04 2.71 2.90 1hkyA14 ASP 44 HB3 -0.02 -0.21 0.01 -0.04 2.70 2.44 1hkyA14 ALA 45 H -0.01 0.12 0.21 -0.55 8.40 8.17 1hkyA14 ALA 45 HA -0.02 0.23 0.53 -0.75 4.34 4.34 1hkyA14 ALA 45 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.53 1hkyA14 LYS 46 H -0.01 -0.02 -0.83 -0.55 8.42 7.00 1hkyA14 LYS 46 HA -0.00 0.23 0.74 -0.75 4.32 4.53 1hkyA14 LYS 46 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.69 1hkyA14 LYS 46 HB3 0.01 -0.08 0.11 -0.04 1.79 1.78 1hkyA14 LYS 46 HG2 0.00 0.14 0.04 -0.04 1.46 1.60 1hkyA14 LYS 46 HG3 -0.00 -0.03 -0.22 -0.04 1.46 1.16 1hkyA14 LYS 46 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1hkyA14 LYS 46 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1hkyA14 LYS 46 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1hkyA14 LYS 46 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 1hkyA14 CYS 47 H -0.02 0.32 -0.12 -0.55 8.50 8.13 1hkyA14 CYS 47 HA -0.00 -0.02 0.46 -0.75 4.58 4.27 1hkyA14 CYS 47 HB2 -0.01 -0.15 -0.02 -0.04 2.97 2.75 1hkyA14 CYS 47 HB3 -0.02 0.27 0.14 -0.04 2.97 3.31 1hkyA14 ARG 48 H -0.02 -0.12 -0.06 -0.55 8.46 7.71 1hkyA14 ARG 48 HA -0.25 0.13 0.50 -0.75 4.34 3.97 1hkyA14 ARG 48 HB2 -0.21 -0.01 -0.30 -0.04 1.90 1.34 1hkyA14 ARG 48 HB3 -1.16 0.04 -0.03 -0.04 1.80 0.62 1hkyA14 ARG 48 HG2 -0.60 -0.11 0.04 -0.04 1.67 0.96 1hkyA14 ARG 48 HG3 -0.26 0.04 0.15 -0.04 1.67 1.56 1hkyA14 ARG 48 HD2 -0.09 0.09 -0.02 -0.04 3.22 3.17 1hkyA14 ARG 48 HD3 -0.08 -0.08 0.03 -0.04 3.22 3.04 1hkyA14 PHE 49 H 0.08 0.30 0.14 -0.55 8.34 8.31 1hkyA14 PHE 49 HA 0.20 0.22 0.89 -0.75 4.62 5.17 1hkyA14 PHE 49 HB2 0.20 -0.07 0.23 -0.04 3.15 3.48 1hkyA14 PHE 49 HB3 0.15 0.17 0.20 -0.04 3.06 3.53 1hkyA14 PHE 49 HD2 0.10 0.04 -0.08 -0.04 7.28 7.29 1hkyA14 PHE 49 HE2 0.04 -0.05 0.04 -0.04 7.38 7.37 1hkyA14 PHE 49 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 1hkyA14 PHE 50 H 0.52 0.19 -0.04 -0.55 8.34 8.46 1hkyA14 PHE 50 HA 0.11 0.01 0.55 -0.75 4.62 4.53 1hkyA14 PHE 50 HB2 0.04 -0.09 -0.04 -0.04 3.15 3.02 1hkyA14 PHE 50 HB3 0.05 0.05 0.00 -0.04 3.06 3.12 1hkyA14 PHE 50 HD2 0.07 -0.04 -0.08 -0.04 7.28 7.19 1hkyA14 PHE 50 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 1hkyA14 PHE 50 HZ 0.08 0.09 -0.14 -0.04 7.32 7.31 1hkyA14 THR 51 H 0.18 -0.02 0.05 -0.55 8.28 7.94 1hkyA14 THR 51 HA -0.29 0.13 0.75 -0.75 4.39 4.22 1hkyA14 THR 51 HB 0.63 0.03 0.21 -0.04 4.32 5.14 1hkyA14 THR 51 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.01 1hkyA14 LEU 52 H -0.05 0.48 0.26 -0.55 8.37 8.52 1hkyA14 LEU 52 HA 0.09 0.06 0.83 -0.75 4.35 4.58 1hkyA14 LEU 52 HB2 0.23 -0.08 0.11 -0.04 1.64 1.86 1hkyA14 LEU 52 HB3 0.16 0.08 0.15 -0.04 1.64 1.98 1hkyA14 LEU 52 HG 0.06 -0.21 0.00 -0.04 1.64 1.45 1hkyA14 LEU 52 HD13 0.08 -0.07 -0.28 -0.04 0.93 0.62 1hkyA14 LEU 52 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1hkyA14 ALA 53 H 0.05 0.08 0.06 -0.55 8.40 8.04 1hkyA14 ALA 53 HA 0.00 0.11 0.85 -0.75 4.34 4.56 1hkyA14 ALA 53 HB3 0.02 0.05 0.14 -0.04 1.41 1.59 1hkyA14 SER 54 H 0.01 0.13 0.08 -0.55 8.46 8.13 1hkyA14 SER 54 HA 0.01 0.16 0.32 -0.75 4.49 4.23 1hkyA14 SER 54 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1hkyA14 SER 54 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 1hkyA14 GLY 55 H 0.02 -0.15 -0.56 -0.55 8.43 7.19 1hkyA14 GLY 55 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1hkyA14 GLY 55 HA3 0.02 0.22 0.21 -0.51 4.01 3.95 1hkyA14 LYS 56 H 0.03 0.05 -0.06 -0.55 8.42 7.89 1hkyA14 LYS 56 HA 0.03 -0.03 0.59 -0.75 4.32 4.15 1hkyA14 LYS 56 HB2 0.03 0.04 -0.37 -0.04 1.87 1.52 1hkyA14 LYS 56 HB3 0.04 -0.00 -0.00 -0.04 1.79 1.78 1hkyA14 LYS 56 HG2 0.03 0.09 -0.13 -0.04 1.46 1.41 1hkyA14 LYS 56 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 1hkyA14 LYS 56 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1hkyA14 LYS 56 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1hkyA14 LYS 56 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1hkyA14 LYS 56 HE3 0.02 0.00 -0.05 -0.04 2.99 2.91 1hkyA14 CYS 57 H 0.04 0.29 -0.07 -0.55 8.50 8.20 1hkyA14 CYS 57 HA 0.09 0.18 0.89 -0.75 4.58 4.98 1hkyA14 CYS 57 HB2 0.14 -0.04 0.08 -0.04 2.97 3.10 1hkyA14 CYS 57 HB3 0.06 0.29 0.25 -0.04 2.97 3.53 1hkyA14 SER 58 H 0.09 0.12 -0.04 -0.55 8.46 8.08 1hkyA14 SER 58 HA -0.14 0.14 0.86 -0.75 4.49 4.58 1hkyA14 SER 58 HB2 0.12 0.07 0.12 -0.04 3.95 4.22 1hkyA14 SER 58 HB3 -0.42 -0.03 -0.03 -0.04 3.93 3.41 1hkyA14 LEU 59 H -0.21 0.73 0.30 -0.55 8.37 8.64 1hkyA14 LEU 59 HA 0.02 0.12 0.78 -0.75 4.35 4.52 1hkyA14 LEU 59 HB2 -0.02 -0.01 -0.10 -0.04 1.64 1.47 1hkyA14 LEU 59 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 1hkyA14 LEU 59 HG -0.09 0.37 0.14 -0.04 1.64 2.02 1hkyA14 LEU 59 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1hkyA14 LEU 59 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.67 1hkyA14 PHE 60 H 0.27 0.60 0.09 -0.55 8.34 8.74 1hkyA14 PHE 60 HA 0.08 0.01 1.06 -0.75 4.62 5.01 1hkyA14 PHE 60 HB2 0.15 0.10 0.11 -0.04 3.15 3.47 1hkyA14 PHE 60 HB3 0.05 0.06 0.08 -0.04 3.06 3.20 1hkyA14 PHE 60 HD2 0.09 0.22 -0.06 -0.04 7.28 7.49 1hkyA14 PHE 60 HE2 0.13 -0.01 -0.15 -0.04 7.38 7.32 1hkyA14 PHE 60 HZ 0.13 0.04 -0.14 -0.04 7.32 7.31 1hkyA14 ALA 61 H 0.16 0.13 0.23 -0.55 8.40 8.38 1hkyA14 ALA 61 HA 0.07 0.07 0.34 -0.75 4.34 4.07 1hkyA14 ALA 61 HB3 0.07 0.06 0.13 -0.04 1.41 1.63 1hkyA14 ASP 62 H 0.21 0.09 -0.03 -0.55 8.40 8.13 1hkyA14 ASP 62 HA 0.35 0.18 0.55 -0.75 4.63 4.96 1hkyA14 ASP 62 HB2 0.11 -0.03 -0.28 -0.04 2.71 2.47 1hkyA14 ASP 62 HB3 0.06 0.02 -0.16 -0.04 2.70 2.57 1hkyA14 ASP 63 H -0.07 0.21 0.10 -0.55 8.40 8.09 1hkyA14 ASP 63 HA -0.22 0.04 0.82 -0.75 4.63 4.51 1hkyA14 ASP 63 HB2 -0.34 0.04 0.04 -0.04 2.71 2.42 1hkyA14 ASP 63 HB3 -0.19 0.02 0.16 -0.04 2.70 2.65 1hkyA14 ALA 64 H -0.15 -0.02 0.21 -0.55 8.40 7.89 1hkyA14 ALA 64 HA -0.06 0.27 0.93 -0.75 4.34 4.72 1hkyA14 ALA 64 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1hkyA14 ALA 65 H -0.16 -0.28 0.24 -0.55 8.40 7.65 1hkyA14 ALA 65 HA -0.11 0.18 0.39 -0.75 4.34 4.05 1hkyA14 ALA 65 HB3 -0.06 0.02 -0.13 -0.04 1.41 1.20 1hkyA14 LEU 66 H -0.30 -0.30 0.19 -0.55 8.37 7.41 1hkyA14 LEU 66 HA -0.27 0.14 0.57 -0.75 4.35 4.03 1hkyA14 LEU 66 HB2 -1.19 0.10 0.02 -0.04 1.64 0.52 1hkyA14 LEU 66 HB3 -0.63 -0.11 0.06 -0.04 1.64 0.93 1hkyA14 LEU 66 HG -0.59 -0.11 0.22 -0.04 1.64 1.12 1hkyA14 LEU 66 HD13 -1.46 0.04 0.02 -0.04 0.93 -0.51 1hkyA14 LEU 66 HD23 -0.44 0.02 0.17 -0.04 0.89 0.60 1hkyA14 ARG 67 H -0.10 0.54 0.56 -0.55 8.46 8.90 1hkyA14 ARG 67 HA 0.02 0.17 0.91 -0.75 4.34 4.69 1hkyA14 ARG 67 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 1hkyA14 ARG 67 HB3 0.03 0.08 0.08 -0.04 1.80 1.94 1hkyA14 ARG 67 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 1hkyA14 ARG 67 HG3 -0.08 -0.04 -0.24 -0.04 1.67 1.27 1hkyA14 ARG 67 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1hkyA14 ARG 67 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1hkyA14 PRO 68 HA 0.05 0.40 0.35 -0.51 4.44 4.74 1hkyA14 PRO 68 HB2 -0.02 -0.14 -0.04 -0.04 2.28 2.03 1hkyA14 PRO 68 HB3 -0.09 0.29 0.06 -0.04 2.02 2.24 1hkyA14 PRO 68 HG2 0.03 0.01 -0.07 -0.04 2.03 1.96 1hkyA14 PRO 68 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 1hkyA14 PRO 68 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 1hkyA14 PRO 68 HD3 0.28 0.16 0.17 -0.04 3.65 4.23 1hkyA14 THR 69 H -0.01 0.02 0.02 -0.55 8.28 7.76 1hkyA14 THR 69 HA 0.01 0.25 0.85 -0.75 4.39 4.75 1hkyA14 THR 69 HB 0.02 0.12 -0.05 -0.04 4.32 4.37 1hkyA14 THR 69 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 1hkyA14 LYS 70 H -0.01 -0.09 0.20 -0.55 8.42 7.96 1hkyA14 LYS 70 HA -0.01 0.16 0.43 -0.75 4.32 4.15 1hkyA14 LYS 70 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.87 1hkyA14 LYS 70 HB3 -0.00 0.26 -0.00 -0.04 1.79 2.01 1hkyA14 LYS 70 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.18 1hkyA14 LYS 70 HG3 -0.00 -0.08 -0.06 -0.04 1.46 1.28 1hkyA14 LYS 70 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 1hkyA14 LYS 70 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1hkyA14 LYS 70 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1hkyA14 LYS 70 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 1hkyA14 SER 71 H -0.01 0.01 0.21 -0.55 8.46 8.12 1hkyA14 SER 71 HA -0.01 0.12 0.54 -0.75 4.49 4.39 1hkyA14 SER 71 HB2 -0.01 -0.10 0.27 -0.04 3.95 4.06 1hkyA14 SER 71 HB3 -0.00 0.09 0.17 -0.04 3.93 4.14 1hkyA14 ASP 72 H -0.01 0.32 0.39 -0.55 8.40 8.55 1hkyA14 ASP 72 HA -0.04 0.07 0.53 -0.75 4.63 4.44 1hkyA14 ASP 72 HB2 -0.02 0.11 0.18 -0.04 2.71 2.95 1hkyA14 ASP 72 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1hkyA14 GLY 73 H -0.01 -0.04 -0.31 -0.55 8.43 7.52 1hkyA14 GLY 73 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.74 1hkyA14 GLY 73 HA3 -0.00 0.15 0.40 -0.51 4.01 4.04 1hkyA14 ALA 74 H -0.03 0.09 -0.52 -0.55 8.40 7.39 1hkyA14 ALA 74 HA -0.01 0.05 0.48 -0.75 4.34 4.10 1hkyA14 ALA 74 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1hkyA14 VAL 75 H -0.02 0.50 0.09 -0.55 8.24 8.26 1hkyA14 VAL 75 HA -0.04 0.08 0.90 -0.75 4.13 4.31 1hkyA14 VAL 75 HB 0.10 -0.11 0.06 -0.04 2.12 2.13 1hkyA14 VAL 75 HG13 0.15 0.06 -0.17 -0.04 0.97 0.97 1hkyA14 VAL 75 HG23 0.04 0.04 -0.36 -0.04 0.95 0.63 1hkyA14 SER 76 H -0.15 0.36 0.27 -0.55 8.46 8.40 1hkyA14 SER 76 HA -0.54 0.08 1.00 -0.75 4.49 4.27 1hkyA14 SER 76 HB2 -0.16 0.08 0.03 -0.04 3.95 3.85 1hkyA14 SER 76 HB3 -0.29 0.01 0.11 -0.04 3.93 3.72 1hkyA14 GLY 77 H -0.38 0.55 0.26 -0.55 8.43 8.31 1hkyA14 GLY 77 HA2 0.21 0.02 0.24 -0.51 4.01 3.97 1hkyA14 GLY 77 HA3 0.05 0.13 0.65 -0.51 4.01 4.33 1hkyA14 ASN 78 H 0.18 0.20 0.06 -0.55 8.53 8.43 1hkyA14 ASN 78 HA 0.56 0.22 0.87 -0.75 4.76 5.66 1hkyA14 ASN 78 HB2 0.13 0.08 -0.02 -0.04 2.88 3.03 1hkyA14 ASN 78 HB3 0.24 -0.19 0.16 -0.04 2.79 2.95 1hkyA14 ASN 78 HD21 -0.01 -0.08 0.08 -0.04 7.03 6.98 1hkyA14 ASN 78 HD22 -0.21 0.01 -0.01 -0.04 7.74 7.49 1hkyA14 LYS 79 H 0.40 0.10 0.14 -0.55 8.42 8.50 1hkyA14 LYS 79 HA 0.05 0.16 0.47 -0.75 4.32 4.24 1hkyA14 LYS 79 HB2 0.22 -0.05 0.20 -0.04 1.87 2.19 1hkyA14 LYS 79 HB3 0.08 0.00 -0.00 -0.04 1.79 1.83 1hkyA14 LYS 79 HG2 -0.04 0.04 0.08 -0.04 1.46 1.49 1hkyA14 LYS 79 HG3 -0.17 0.06 0.07 -0.04 1.46 1.37 1hkyA14 LYS 79 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1hkyA14 LYS 79 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1hkyA14 LYS 79 HE2 -0.16 0.05 0.04 -0.04 2.99 2.88 1hkyA14 LYS 79 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1hkyA14 ARG 80 H 0.12 0.03 -0.02 -0.55 8.46 8.04 1hkyA14 ARG 80 HA 0.05 0.05 0.56 -0.75 4.34 4.24 1hkyA14 ARG 80 HB2 0.06 -0.03 0.17 -0.04 1.90 2.05 1hkyA14 ARG 80 HB3 0.04 0.08 0.05 -0.04 1.80 1.92 1hkyA14 ARG 80 HG2 0.06 -0.04 0.02 -0.04 1.67 1.66 1hkyA14 ARG 80 HG3 0.04 0.01 0.05 -0.04 1.67 1.73 1hkyA14 ARG 80 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1hkyA14 ARG 80 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 1hkyA14 CYS 81 H 0.04 0.20 0.26 -0.55 8.50 8.46 1hkyA14 CYS 81 HA 0.04 0.17 0.81 -0.75 4.58 4.84 1hkyA14 CYS 81 HB2 0.05 0.08 0.06 -0.04 2.97 3.11 1hkyA14 CYS 81 HB3 0.04 0.02 0.12 -0.04 2.97 3.10 1hkyA14 ILE 82 H 0.02 0.07 0.04 -0.55 8.25 7.83 1hkyA14 ILE 82 HA 0.01 0.23 0.92 -0.75 4.18 4.59 1hkyA14 ILE 82 HB 0.01 0.06 -0.06 -0.04 1.89 1.86 1hkyA14 ILE 82 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.37 1hkyA14 ILE 82 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 1hkyA14 ILE 82 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1hkyA14 ILE 82 HD13 0.01 0.03 0.07 -0.04 0.88 0.95 1hkyA14 LEU 83 H 0.00 0.31 0.19 -0.55 8.37 8.33 1hkyA14 LEU 83 HA 0.01 0.07 0.65 -0.75 4.35 4.32 1hkyA14 LEU 83 HB2 -0.00 0.01 -0.36 -0.04 1.64 1.25 1hkyA14 LEU 83 HB3 -0.00 0.04 -0.11 -0.04 1.64 1.53 1hkyA14 LEU 83 HG 0.00 -0.20 0.15 -0.04 1.64 1.56 1hkyA14 LEU 83 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1hkyA14 LEU 83 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1hkyA14 LEU 84 H 0.00 -0.01 0.20 -0.55 8.37 8.03 1hkyA14 LEU 84 HA 0.00 0.18 0.76 -0.75 4.35 4.54 1hkyA14 LEU 84 HB2 0.00 0.00 -0.22 -0.04 1.64 1.38 1hkyA14 LEU 84 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 1hkyA14 LEU 84 HG 0.00 0.00 0.08 -0.04 1.64 1.68 1hkyA14 LEU 84 HD13 0.00 0.03 0.04 -0.04 0.93 0.96 1hkyA14 LEU 84 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1hkyA14 GLU 85 H 0.00 -0.09 0.20 -0.55 8.60 8.17 1hkyA14 GLU 85 HA 0.00 0.18 0.74 -0.75 4.29 4.46 1hkyA14 GLU 85 HB2 0.00 -0.06 0.11 -0.04 2.09 2.11 1hkyA14 GLU 85 HB3 0.00 0.14 -0.01 -0.04 1.99 2.07 1hkyA14 GLU 85 HG2 0.00 -0.07 0.14 -0.04 2.34 2.37 1hkyA14 GLU 85 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1hkyA14 ASP 86 H 0.00 0.10 0.07 -0.55 8.40 8.02 1hkyA14 ASP 86 HA -0.00 0.23 0.50 -0.75 4.63 4.60 1hkyA14 ASP 86 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 1hkyA14 ASP 86 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72