============================================================================= 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 53.258 -2.176 -4.589 -99.200 -91.000 TYR 14 0.840 22.967 2.396 -1.515 -99.200 -91.000 PHE 20 1.000 16.153 -8.417 7.434 -99.200 -91.000 PHE 49 1.000 23.949 -13.651 3.750 -99.200 -91.000 PHE 50 1.000 25.031 -4.222 4.028 -99.200 -91.000 PHE 60 1.000 21.117 -9.625 10.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkyA1 ASP 1 HA 0.03 -0.00 0.17 -0.75 4.63 4.07 1hkyA1 ASP 1 HB2 0.13 0.01 0.02 -0.04 2.71 2.82 1hkyA1 ASP 1 HB3 0.08 -0.11 0.08 -0.04 2.70 2.71 1hkyA1 TYR 2 H -0.07 0.07 0.10 -0.55 8.29 7.83 1hkyA1 TYR 2 HA -0.00 0.05 0.35 -0.75 4.56 4.21 1hkyA1 TYR 2 HB2 -0.00 0.24 -0.27 -0.04 3.06 2.99 1hkyA1 TYR 2 HB3 -0.00 -0.26 0.28 -0.04 2.98 2.95 1hkyA1 TYR 2 HD2 -0.00 -0.01 -0.04 -0.04 7.15 7.05 1hkyA1 TYR 2 HE2 -0.00 0.02 0.00 -0.04 6.85 6.83 1hkyA1 LYS 3 H 0.22 0.15 0.20 -0.55 8.42 8.44 1hkyA1 LYS 3 HA 0.05 0.19 0.70 -0.75 4.32 4.51 1hkyA1 LYS 3 HB2 0.08 -0.00 0.11 -0.04 1.87 2.02 1hkyA1 LYS 3 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1hkyA1 LYS 3 HG2 0.03 0.05 0.00 -0.04 1.46 1.50 1hkyA1 LYS 3 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.43 1hkyA1 LYS 3 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1hkyA1 LYS 3 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1hkyA1 LYS 3 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1hkyA1 LYS 3 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1hkyA1 ASP 4 H 0.11 0.08 -0.06 -0.55 8.40 7.98 1hkyA1 ASP 4 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1hkyA1 ASP 4 HB2 0.01 -0.08 0.12 -0.04 2.71 2.73 1hkyA1 ASP 4 HB3 0.02 0.12 -0.05 -0.04 2.70 2.75 1hkyA1 ASP 5 H 0.06 0.26 -0.31 -0.55 8.40 7.87 1hkyA1 ASP 5 HA 0.02 0.13 0.49 -0.75 4.63 4.52 1hkyA1 ASP 5 HB2 0.04 0.25 0.05 -0.04 2.71 3.01 1hkyA1 ASP 5 HB3 0.02 -0.04 -0.12 -0.04 2.70 2.52 1hkyA1 ASP 6 H 0.03 0.06 -0.50 -0.55 8.40 7.44 1hkyA1 ASP 6 HA 0.01 0.02 0.36 -0.75 4.63 4.27 1hkyA1 ASP 6 HB2 0.02 0.12 0.17 -0.04 2.71 2.99 1hkyA1 ASP 6 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1hkyA1 ASP 7 H 0.02 0.22 -0.44 -0.55 8.40 7.65 1hkyA1 ASP 7 HA 0.01 0.09 0.87 -0.75 4.63 4.84 1hkyA1 ASP 7 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 1hkyA1 ASP 7 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.61 1hkyA1 LYS 8 H 0.01 0.09 0.16 -0.55 8.42 8.12 1hkyA1 LYS 8 HA 0.01 0.23 0.86 -0.75 4.32 4.67 1hkyA1 LYS 8 HB2 0.01 -0.04 0.01 -0.04 1.87 1.80 1hkyA1 LYS 8 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1hkyA1 LYS 8 HG2 0.01 0.12 -0.31 -0.04 1.46 1.24 1hkyA1 LYS 8 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1hkyA1 LYS 8 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1hkyA1 LYS 8 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1hkyA1 LYS 8 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1hkyA1 LYS 8 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 1hkyA1 VAL 9 H 0.01 0.20 0.18 -0.55 8.24 8.08 1hkyA1 VAL 9 HA 0.01 0.17 0.87 -0.75 4.13 4.43 1hkyA1 VAL 9 HB 0.01 0.05 -0.00 -0.04 2.12 2.13 1hkyA1 VAL 9 HG13 0.00 0.01 -0.23 -0.04 0.97 0.72 1hkyA1 VAL 9 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1hkyA1 LYS 10 H 0.01 0.18 0.14 -0.55 8.42 8.20 1hkyA1 LYS 10 HA 0.02 0.06 0.76 -0.75 4.32 4.40 1hkyA1 LYS 10 HB2 0.02 0.03 0.17 -0.04 1.87 2.04 1hkyA1 LYS 10 HB3 0.03 0.06 0.01 -0.04 1.79 1.84 1hkyA1 LYS 10 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1hkyA1 LYS 10 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1hkyA1 LYS 10 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.54 1hkyA1 LYS 10 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1hkyA1 LYS 10 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1hkyA1 LYS 10 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1hkyA1 LEU 11 H 0.03 0.08 0.22 -0.55 8.37 8.15 1hkyA1 LEU 11 HA 0.02 0.27 0.84 -0.75 4.35 4.73 1hkyA1 LEU 11 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.57 1hkyA1 LEU 11 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 1hkyA1 LEU 11 HG 0.01 -0.02 -0.45 -0.04 1.64 1.14 1hkyA1 LEU 11 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1hkyA1 LEU 11 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1hkyA1 THR 12 H 0.05 -0.03 0.11 -0.55 8.28 7.86 1hkyA1 THR 12 HA 0.18 0.04 0.67 -0.75 4.39 4.53 1hkyA1 THR 12 HB 0.08 0.05 -0.01 -0.04 4.32 4.40 1hkyA1 THR 12 HG23 0.20 0.01 0.01 -0.04 1.22 1.40 1hkyA1 CYS 13 H 0.26 0.10 0.04 -0.55 8.50 8.35 1hkyA1 CYS 13 HA 0.04 0.13 0.45 -0.75 4.58 4.45 1hkyA1 CYS 13 HB2 0.11 0.06 -0.45 -0.04 2.97 2.64 1hkyA1 CYS 13 HB3 0.23 0.01 -0.02 -0.04 2.97 3.16 1hkyA1 TYR 14 H -0.09 0.09 0.06 -0.55 8.29 7.80 1hkyA1 TYR 14 HA 0.22 0.27 0.78 -0.75 4.56 5.07 1hkyA1 TYR 14 HB2 0.13 -0.01 -0.05 -0.04 3.06 3.08 1hkyA1 TYR 14 HB3 0.17 -0.07 -0.09 -0.04 2.98 2.96 1hkyA1 TYR 14 HD2 0.05 -0.08 -0.11 -0.04 7.15 6.98 1hkyA1 TYR 14 HE2 0.02 0.02 -0.03 -0.04 6.85 6.83 1hkyA1 GLN 15 H 0.16 0.23 -0.02 -0.55 8.47 8.29 1hkyA1 GLN 15 HA -0.03 0.07 0.70 -0.75 4.36 4.35 1hkyA1 GLN 15 HB2 -0.03 0.01 -0.23 -0.04 2.15 1.86 1hkyA1 GLN 15 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1hkyA1 GLN 15 HG2 -0.05 -0.01 0.08 -0.04 2.40 2.38 1hkyA1 GLN 15 HG3 -0.05 0.01 -0.04 -0.04 2.39 2.28 1hkyA1 GLN 15 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1hkyA1 GLN 15 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 1hkyA1 ASN 16 H 0.08 0.14 0.07 -0.55 8.53 8.28 1hkyA1 ASN 16 HA 0.04 0.18 0.72 -0.75 4.76 4.95 1hkyA1 ASN 16 HB2 0.11 -0.08 0.09 -0.04 2.88 2.96 1hkyA1 ASN 16 HB3 0.04 0.01 0.21 -0.04 2.79 3.01 1hkyA1 ASN 16 HD21 0.06 -0.06 -0.11 -0.04 7.03 6.88 1hkyA1 ASN 16 HD22 0.02 -0.08 -0.13 -0.04 7.74 7.51 1hkyA1 GLY 17 H -0.04 0.25 0.29 -0.55 8.43 8.38 1hkyA1 GLY 17 HA2 -0.07 0.01 0.33 -0.51 4.01 3.77 1hkyA1 GLY 17 HA3 -0.03 0.15 0.88 -0.51 4.01 4.50 1hkyA1 VAL 18 H -0.16 0.24 0.21 -0.55 8.24 7.99 1hkyA1 VAL 18 HA -0.08 0.15 0.85 -0.75 4.13 4.29 1hkyA1 VAL 18 HB -0.12 -0.01 0.04 -0.04 2.12 1.99 1hkyA1 VAL 18 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 1hkyA1 VAL 18 HG23 -0.12 0.01 -0.09 -0.04 0.95 0.72 1hkyA1 SER 19 H -0.07 0.48 0.32 -0.55 8.46 8.64 1hkyA1 SER 19 HA -0.11 0.16 0.34 -0.75 4.49 4.12 1hkyA1 SER 19 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1hkyA1 SER 19 HB3 0.04 0.03 0.14 -0.04 3.93 4.10 1hkyA1 PHE 20 H 0.15 0.19 0.12 -0.55 8.34 8.24 1hkyA1 PHE 20 HA -0.01 0.36 0.63 -0.75 4.62 4.85 1hkyA1 PHE 20 HB2 0.13 -0.03 -0.08 -0.04 3.15 3.13 1hkyA1 PHE 20 HB3 -0.04 -0.09 -0.12 -0.04 3.06 2.77 1hkyA1 PHE 20 HD2 -0.09 0.04 -0.37 -0.04 7.28 6.82 1hkyA1 PHE 20 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.14 1hkyA1 PHE 20 HZ -0.13 -0.05 -0.03 -0.04 7.32 7.08 1hkyA1 THR 21 H 0.17 0.62 0.28 -0.55 8.28 8.79 1hkyA1 THR 21 HA 0.15 0.03 0.51 -0.75 4.39 4.33 1hkyA1 THR 21 HB 0.10 0.10 -0.02 -0.04 4.32 4.46 1hkyA1 THR 21 HG23 0.08 -0.00 -0.25 -0.04 1.22 1.00 1hkyA1 GLY 22 H 0.06 0.18 0.16 -0.55 8.43 8.28 1hkyA1 GLY 22 HA2 0.01 0.14 0.46 -0.51 4.01 4.10 1hkyA1 GLY 22 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 1hkyA1 GLY 23 H 0.05 -0.09 -0.67 -0.55 8.43 7.18 1hkyA1 GLY 23 HA2 -0.09 -0.04 0.27 -0.51 4.01 3.64 1hkyA1 GLY 23 HA3 -0.07 0.08 0.53 -0.51 4.01 4.04 1hkyA1 LYS 24 H 0.07 0.09 0.05 -0.55 8.42 8.08 1hkyA1 LYS 24 HA 0.08 0.29 0.86 -0.75 4.32 4.80 1hkyA1 LYS 24 HB2 0.06 -0.08 0.10 -0.04 1.87 1.91 1hkyA1 LYS 24 HB3 0.08 0.03 0.20 -0.04 1.79 2.05 1hkyA1 LYS 24 HG2 0.03 0.06 -0.16 -0.04 1.46 1.34 1hkyA1 LYS 24 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 1hkyA1 LYS 24 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1hkyA1 LYS 24 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1hkyA1 LYS 24 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1hkyA1 LYS 24 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1hkyA1 ALA 25 H 0.22 0.11 -0.33 -0.55 8.40 7.86 1hkyA1 ALA 25 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1hkyA1 ALA 25 HB3 -0.16 0.01 -0.06 -0.04 1.41 1.16 1hkyA1 ILE 26 H -0.11 0.30 0.34 -0.55 8.25 8.22 1hkyA1 ILE 26 HA -0.01 0.21 0.84 -0.75 4.18 4.47 1hkyA1 ILE 26 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 1hkyA1 ILE 26 HG12 -0.04 0.03 -0.32 -0.04 1.49 1.11 1hkyA1 ILE 26 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 1hkyA1 ILE 26 HG23 0.03 0.03 0.04 -0.04 0.93 0.99 1hkyA1 ILE 26 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.82 1hkyA1 SER 27 H -0.14 0.14 0.06 -0.55 8.46 7.97 1hkyA1 SER 27 HA -0.05 0.09 0.41 -0.75 4.49 4.19 1hkyA1 SER 27 HB2 -0.04 0.07 -0.45 -0.04 3.95 3.49 1hkyA1 SER 27 HB3 -0.05 -0.09 -0.13 -0.04 3.93 3.61 1hkyA1 GLU 28 H -0.04 0.27 0.14 -0.55 8.60 8.42 1hkyA1 GLU 28 HA -0.06 0.00 0.86 -0.75 4.29 4.34 1hkyA1 GLU 28 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.04 1hkyA1 GLU 28 HB3 -0.02 0.32 0.25 -0.04 1.99 2.50 1hkyA1 GLU 28 HG2 -0.09 -0.00 -0.21 -0.04 2.34 2.00 1hkyA1 GLU 28 HG3 -0.05 -0.16 -0.28 -0.04 2.34 1.81 1hkyA1 ALA 29 H -0.01 0.19 0.08 -0.55 8.40 8.12 1hkyA1 ALA 29 HA -0.01 0.29 0.88 -0.75 4.34 4.74 1hkyA1 ALA 29 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.34 1hkyA1 LYS 30 H -0.01 0.18 0.06 -0.55 8.42 8.09 1hkyA1 LYS 30 HA 0.00 0.29 1.00 -0.75 4.32 4.87 1hkyA1 LYS 30 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 1hkyA1 LYS 30 HB3 -0.00 -0.01 0.24 -0.04 1.79 1.97 1hkyA1 LYS 30 HG2 0.00 0.25 0.18 -0.04 1.46 1.85 1hkyA1 LYS 30 HG3 0.00 -0.01 0.05 -0.04 1.46 1.45 1hkyA1 LYS 30 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1hkyA1 LYS 30 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.66 1hkyA1 LYS 30 HE2 -0.00 0.09 0.06 -0.04 2.99 3.10 1hkyA1 LYS 30 HE3 0.00 -0.00 0.04 -0.04 2.99 2.98 1hkyA1 ALA 31 H -0.00 -0.08 -0.29 -0.55 8.40 7.48 1hkyA1 ALA 31 HA -0.01 0.25 0.71 -0.75 4.34 4.54 1hkyA1 ALA 31 HB3 -0.02 -0.04 -0.02 -0.04 1.41 1.28 1hkyA1 ALA 32 H -0.02 0.01 0.16 -0.55 8.40 8.00 1hkyA1 ALA 32 HA -0.01 0.31 0.84 -0.75 4.34 4.73 1hkyA1 ALA 32 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1hkyA1 SER 33 H -0.03 -0.05 0.14 -0.55 8.46 7.96 1hkyA1 SER 33 HA -0.06 0.34 0.93 -0.75 4.49 4.95 1hkyA1 SER 33 HB2 -0.06 0.04 0.06 -0.04 3.95 3.95 1hkyA1 SER 33 HB3 -0.09 -0.19 0.01 -0.04 3.93 3.62 1hkyA1 SER 34 H -0.06 0.31 0.09 -0.55 8.46 8.26 1hkyA1 SER 34 HA 0.00 0.04 0.29 -0.75 4.49 4.06 1hkyA1 SER 34 HB2 0.07 0.03 -0.09 -0.04 3.95 3.92 1hkyA1 SER 34 HB3 0.35 0.07 -0.01 -0.04 3.93 4.30 1hkyA1 GLN 35 H -0.11 0.06 -0.48 -0.55 8.47 7.39 1hkyA1 GLN 35 HA -0.10 0.17 0.34 -0.75 4.36 4.02 1hkyA1 GLN 35 HB2 -0.07 0.08 0.04 -0.04 2.15 2.16 1hkyA1 GLN 35 HB3 -0.09 -0.08 0.04 -0.04 2.02 1.86 1hkyA1 GLN 35 HG2 -0.05 0.05 -0.06 -0.04 2.40 2.30 1hkyA1 GLN 35 HG3 -0.06 0.00 -0.39 -0.04 2.39 1.90 1hkyA1 GLN 35 HE21 -0.06 -0.10 -0.31 -0.04 6.97 6.46 1hkyA1 GLN 35 HE22 -0.04 0.08 -0.04 -0.04 7.69 7.64 1hkyA1 ALA 36 H -0.07 0.23 -0.15 -0.55 8.40 7.86 1hkyA1 ALA 36 HA -0.06 0.12 0.42 -0.75 4.34 4.07 1hkyA1 ALA 36 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 1hkyA1 CYS 37 H -0.10 0.23 -0.46 -0.55 8.50 7.62 1hkyA1 CYS 37 HA -0.07 0.02 0.42 -0.75 4.58 4.19 1hkyA1 CYS 37 HB2 -0.22 0.19 0.00 -0.04 2.97 2.91 1hkyA1 CYS 37 HB3 -0.02 -0.11 0.02 -0.04 2.97 2.82 1hkyA1 GLN 38 H -0.22 0.39 -0.36 -0.55 8.47 7.74 1hkyA1 GLN 38 HA -0.32 0.07 0.50 -0.75 4.36 3.86 1hkyA1 GLN 38 HB2 -0.18 0.16 0.20 -0.04 2.15 2.30 1hkyA1 GLN 38 HB3 -0.15 0.04 -0.01 -0.04 2.02 1.85 1hkyA1 GLN 38 HG2 -0.88 -0.08 -0.11 -0.04 2.40 1.29 1hkyA1 GLN 38 HG3 -0.25 -0.06 -0.10 -0.04 2.39 1.93 1hkyA1 GLN 38 HE21 -0.47 -0.11 -0.06 -0.04 6.97 6.29 1hkyA1 GLN 38 HE22 0.02 0.12 -0.06 -0.04 7.69 7.73 1hkyA1 GLU 39 H -0.11 0.34 -0.09 -0.55 8.60 8.20 1hkyA1 GLU 39 HA -0.06 0.12 0.44 -0.75 4.29 4.05 1hkyA1 GLU 39 HB2 -0.06 0.02 0.17 -0.04 2.09 2.17 1hkyA1 GLU 39 HB3 -0.04 0.02 -0.04 -0.04 1.99 1.88 1hkyA1 GLU 39 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 1hkyA1 GLU 39 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.23 1hkyA1 LEU 40 H -0.07 0.32 -0.25 -0.55 8.37 7.82 1hkyA1 LEU 40 HA -0.04 0.12 0.47 -0.75 4.35 4.14 1hkyA1 LEU 40 HB2 -0.03 0.00 0.03 -0.04 1.64 1.60 1hkyA1 LEU 40 HB3 -0.05 0.14 0.12 -0.04 1.64 1.82 1hkyA1 LEU 40 HG -0.04 0.08 -0.69 -0.04 1.64 0.95 1hkyA1 LEU 40 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.69 1hkyA1 LEU 40 HD23 -0.04 0.05 -0.02 -0.04 0.89 0.83 1hkyA1 CYS 41 H -0.08 0.28 -0.38 -0.55 8.50 7.78 1hkyA1 CYS 41 HA -0.03 -0.01 0.38 -0.75 4.58 4.17 1hkyA1 CYS 41 HB2 -0.01 -0.15 0.04 -0.04 2.97 2.81 1hkyA1 CYS 41 HB3 -0.09 0.16 0.18 -0.04 2.97 3.18 1hkyA1 GLU 42 H -0.05 0.26 -0.48 -0.55 8.60 7.78 1hkyA1 GLU 42 HA -0.03 0.09 0.37 -0.75 4.29 3.96 1hkyA1 GLU 42 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 1hkyA1 GLU 42 HB3 -0.03 -0.04 -0.05 -0.04 1.99 1.83 1hkyA1 GLU 42 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1hkyA1 GLU 42 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 1hkyA1 LYS 43 H -0.03 0.20 -0.50 -0.55 8.42 7.54 1hkyA1 LYS 43 HA -0.02 0.05 0.42 -0.75 4.32 4.02 1hkyA1 LYS 43 HB2 -0.03 0.17 0.10 -0.04 1.87 2.07 1hkyA1 LYS 43 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.70 1hkyA1 LYS 43 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.37 1hkyA1 LYS 43 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 1hkyA1 LYS 43 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1hkyA1 LYS 43 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1hkyA1 LYS 43 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1hkyA1 LYS 43 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1hkyA1 ASP 44 H -0.03 0.26 -0.59 -0.55 8.40 7.49 1hkyA1 ASP 44 HA -0.02 0.09 0.80 -0.75 4.63 4.74 1hkyA1 ASP 44 HB2 -0.02 0.05 0.01 -0.04 2.71 2.70 1hkyA1 ASP 44 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1hkyA1 ALA 45 H -0.02 0.17 0.12 -0.55 8.40 8.13 1hkyA1 ALA 45 HA -0.02 0.25 0.63 -0.75 4.34 4.45 1hkyA1 ALA 45 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1hkyA1 LYS 46 H -0.02 0.02 -0.61 -0.55 8.42 7.26 1hkyA1 LYS 46 HA -0.01 0.26 0.83 -0.75 4.32 4.64 1hkyA1 LYS 46 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 1hkyA1 LYS 46 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 1hkyA1 LYS 46 HG2 -0.00 0.16 -0.15 -0.04 1.46 1.43 1hkyA1 LYS 46 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.29 1hkyA1 LYS 46 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1hkyA1 LYS 46 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1hkyA1 LYS 46 HE2 0.01 0.04 0.08 -0.04 2.99 3.09 1hkyA1 LYS 46 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1hkyA1 CYS 47 H -0.03 0.28 -0.19 -0.55 8.50 8.01 1hkyA1 CYS 47 HA -0.01 0.05 0.54 -0.75 4.58 4.41 1hkyA1 CYS 47 HB2 -0.01 -0.09 -0.08 -0.04 2.97 2.74 1hkyA1 CYS 47 HB3 -0.02 0.37 0.08 -0.04 2.97 3.36 1hkyA1 ARG 48 H -0.06 0.11 0.08 -0.55 8.46 8.04 1hkyA1 ARG 48 HA -0.24 0.18 0.71 -0.75 4.34 4.23 1hkyA1 ARG 48 HB2 -0.66 0.14 0.07 -0.04 1.90 1.40 1hkyA1 ARG 48 HB3 -1.43 -0.11 -0.01 -0.04 1.80 0.21 1hkyA1 ARG 48 HG2 -0.21 0.14 0.04 -0.04 1.67 1.60 1hkyA1 ARG 48 HG3 -0.18 0.02 -0.28 -0.04 1.67 1.20 1hkyA1 ARG 48 HD2 -0.18 0.04 0.02 -0.04 3.22 3.06 1hkyA1 ARG 48 HD3 -0.25 -0.09 0.03 -0.04 3.22 2.86 1hkyA1 PHE 49 H -0.06 0.54 0.23 -0.55 8.34 8.49 1hkyA1 PHE 49 HA 0.10 0.15 0.87 -0.75 4.62 4.99 1hkyA1 PHE 49 HB2 0.13 -0.05 0.23 -0.04 3.15 3.42 1hkyA1 PHE 49 HB3 0.04 0.15 0.24 -0.04 3.06 3.45 1hkyA1 PHE 49 HD2 0.06 -0.15 -0.08 -0.04 7.28 7.07 1hkyA1 PHE 49 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 1hkyA1 PHE 49 HZ 0.02 0.03 0.00 -0.04 7.32 7.33 1hkyA1 PHE 50 H 0.41 0.19 -0.12 -0.55 8.34 8.27 1hkyA1 PHE 50 HA 0.15 0.04 0.60 -0.75 4.62 4.67 1hkyA1 PHE 50 HB2 0.06 -0.18 -0.05 -0.04 3.15 2.94 1hkyA1 PHE 50 HB3 0.06 0.05 -0.04 -0.04 3.06 3.09 1hkyA1 PHE 50 HD2 0.08 -0.04 -0.14 -0.04 7.28 7.14 1hkyA1 PHE 50 HE2 0.09 0.08 -0.10 -0.04 7.38 7.40 1hkyA1 PHE 50 HZ 0.12 0.13 -0.18 -0.04 7.32 7.35 1hkyA1 THR 51 H 0.35 -0.11 0.03 -0.55 8.28 8.00 1hkyA1 THR 51 HA 0.04 -0.04 0.73 -0.75 4.39 4.36 1hkyA1 THR 51 HB 0.75 0.03 0.13 -0.04 4.32 5.19 1hkyA1 THR 51 HG23 0.06 0.03 -0.16 -0.04 1.22 1.11 1hkyA1 LEU 52 H 0.21 0.45 0.28 -0.55 8.37 8.76 1hkyA1 LEU 52 HA 0.12 0.10 0.75 -0.75 4.35 4.56 1hkyA1 LEU 52 HB2 0.16 -0.18 -0.03 -0.04 1.64 1.55 1hkyA1 LEU 52 HB3 0.19 0.29 0.19 -0.04 1.64 2.27 1hkyA1 LEU 52 HG 0.05 0.33 -0.25 -0.04 1.64 1.73 1hkyA1 LEU 52 HD13 0.03 -0.08 -0.52 -0.04 0.93 0.32 1hkyA1 LEU 52 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.68 1hkyA1 ALA 53 H 0.06 0.15 0.09 -0.55 8.40 8.15 1hkyA1 ALA 53 HA 0.02 0.09 0.86 -0.75 4.34 4.56 1hkyA1 ALA 53 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 1hkyA1 SER 54 H 0.02 0.09 0.06 -0.55 8.46 8.08 1hkyA1 SER 54 HA 0.01 0.18 0.42 -0.75 4.49 4.35 1hkyA1 SER 54 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1hkyA1 SER 54 HB3 0.01 0.15 0.13 -0.04 3.93 4.17 1hkyA1 GLY 55 H 0.02 -0.18 -0.58 -0.55 8.43 7.14 1hkyA1 GLY 55 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1hkyA1 GLY 55 HA3 0.01 0.20 0.39 -0.51 4.01 4.10 1hkyA1 LYS 56 H 0.03 -0.01 -0.04 -0.55 8.42 7.84 1hkyA1 LYS 56 HA 0.02 0.13 0.74 -0.75 4.32 4.45 1hkyA1 LYS 56 HB2 0.02 0.05 -0.27 -0.04 1.87 1.63 1hkyA1 LYS 56 HB3 0.04 -0.09 0.07 -0.04 1.79 1.76 1hkyA1 LYS 56 HG2 0.02 0.06 -0.03 -0.04 1.46 1.47 1hkyA1 LYS 56 HG3 0.01 0.18 0.20 -0.04 1.46 1.82 1hkyA1 LYS 56 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1hkyA1 LYS 56 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 1hkyA1 LYS 56 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1hkyA1 LYS 56 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1hkyA1 CYS 57 H 0.02 0.20 0.01 -0.55 8.50 8.19 1hkyA1 CYS 57 HA 0.10 0.11 0.60 -0.75 4.58 4.63 1hkyA1 CYS 57 HB2 0.01 -0.10 0.04 -0.04 2.97 2.88 1hkyA1 CYS 57 HB3 0.07 0.01 0.01 -0.04 2.97 3.02 1hkyA1 SER 58 H 0.14 -0.03 -0.05 -0.55 8.46 7.97 1hkyA1 SER 58 HA -0.14 0.15 0.90 -0.75 4.49 4.65 1hkyA1 SER 58 HB2 0.18 0.31 0.09 -0.04 3.95 4.48 1hkyA1 SER 58 HB3 -0.13 -0.05 0.06 -0.04 3.93 3.77 1hkyA1 LEU 59 H -0.17 0.51 0.25 -0.55 8.37 8.40 1hkyA1 LEU 59 HA 0.08 0.04 0.71 -0.75 4.35 4.42 1hkyA1 LEU 59 HB2 -0.02 0.02 -0.11 -0.04 1.64 1.48 1hkyA1 LEU 59 HB3 0.05 0.00 0.00 -0.04 1.64 1.65 1hkyA1 LEU 59 HG -0.10 0.38 0.10 -0.04 1.64 1.99 1hkyA1 LEU 59 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.72 1hkyA1 LEU 59 HD23 -0.02 -0.05 -0.17 -0.04 0.89 0.61 1hkyA1 PHE 60 H 0.25 0.30 -0.03 -0.55 8.34 8.31 1hkyA1 PHE 60 HA 0.08 0.09 1.02 -0.75 4.62 5.05 1hkyA1 PHE 60 HB2 0.21 0.17 0.13 -0.04 3.15 3.63 1hkyA1 PHE 60 HB3 0.10 0.04 0.04 -0.04 3.06 3.21 1hkyA1 PHE 60 HD2 0.10 0.23 -0.08 -0.04 7.28 7.49 1hkyA1 PHE 60 HE2 0.13 -0.06 -0.10 -0.04 7.38 7.30 1hkyA1 PHE 60 HZ 0.13 0.01 -0.15 -0.04 7.32 7.26 1hkyA1 ALA 61 H 0.18 0.17 0.22 -0.55 8.40 8.42 1hkyA1 ALA 61 HA 0.04 0.13 0.53 -0.75 4.34 4.28 1hkyA1 ALA 61 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 1hkyA1 ASP 62 H 0.23 0.12 0.07 -0.55 8.40 8.26 1hkyA1 ASP 62 HA 0.45 0.13 0.51 -0.75 4.63 4.97 1hkyA1 ASP 62 HB2 0.12 0.01 -0.33 -0.04 2.71 2.47 1hkyA1 ASP 62 HB3 0.07 0.06 -0.10 -0.04 2.70 2.69 1hkyA1 ASP 63 H -0.03 0.17 0.14 -0.55 8.40 8.13 1hkyA1 ASP 63 HA -0.20 0.05 0.69 -0.75 4.63 4.41 1hkyA1 ASP 63 HB2 -0.18 0.01 0.14 -0.04 2.71 2.63 1hkyA1 ASP 63 HB3 -0.18 0.07 -0.05 -0.04 2.70 2.50 1hkyA1 ALA 64 H -0.20 -0.01 0.12 -0.55 8.40 7.77 1hkyA1 ALA 64 HA -0.07 0.23 0.77 -0.75 4.34 4.52 1hkyA1 ALA 64 HB3 -0.04 0.03 0.02 -0.04 1.41 1.37 1hkyA1 ALA 65 H -0.13 -0.04 0.22 -0.55 8.40 7.90 1hkyA1 ALA 65 HA -0.11 0.23 0.74 -0.75 4.34 4.45 1hkyA1 ALA 65 HB3 -0.06 0.04 0.07 -0.04 1.41 1.43 1hkyA1 LEU 66 H -0.29 -0.21 0.13 -0.55 8.37 7.46 1hkyA1 LEU 66 HA -0.25 0.20 0.34 -0.75 4.35 3.88 1hkyA1 LEU 66 HB2 -1.23 0.10 0.02 -0.04 1.64 0.49 1hkyA1 LEU 66 HB3 -0.63 -0.18 0.12 -0.04 1.64 0.91 1hkyA1 LEU 66 HG -0.63 -0.01 0.15 -0.04 1.64 1.11 1hkyA1 LEU 66 HD13 -1.26 0.05 0.01 -0.04 0.93 -0.32 1hkyA1 LEU 66 HD23 -0.44 -0.04 0.19 -0.04 0.89 0.55 1hkyA1 ARG 67 H -0.09 0.53 0.48 -0.55 8.46 8.83 1hkyA1 ARG 67 HA 0.02 0.16 0.90 -0.75 4.34 4.66 1hkyA1 ARG 67 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1hkyA1 ARG 67 HB3 0.04 0.06 0.07 -0.04 1.80 1.92 1hkyA1 ARG 67 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1hkyA1 ARG 67 HG3 -0.06 -0.01 -0.19 -0.04 1.67 1.37 1hkyA1 ARG 67 HD2 -0.03 0.04 0.02 -0.04 3.22 3.21 1hkyA1 ARG 67 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1hkyA1 PRO 68 HA 0.11 0.48 0.34 -0.51 4.44 4.86 1hkyA1 PRO 68 HB2 0.01 -0.09 -0.00 -0.04 2.28 2.15 1hkyA1 PRO 68 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 1hkyA1 PRO 68 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 1hkyA1 PRO 68 HG3 0.05 0.04 0.03 -0.04 2.03 2.10 1hkyA1 PRO 68 HD2 0.08 0.09 0.20 -0.04 3.68 4.00 1hkyA1 PRO 68 HD3 0.24 0.16 0.18 -0.04 3.65 4.19 1hkyA1 THR 69 H 0.01 -0.05 0.10 -0.55 8.28 7.80 1hkyA1 THR 69 HA 0.03 0.16 0.50 -0.75 4.39 4.32 1hkyA1 THR 69 HB 0.05 0.17 -0.18 -0.04 4.32 4.33 1hkyA1 THR 69 HG23 0.05 -0.05 -0.19 -0.04 1.22 0.98 1hkyA1 LYS 70 H -0.00 0.04 0.26 -0.55 8.42 8.16 1hkyA1 LYS 70 HA -0.00 0.20 0.59 -0.75 4.32 4.35 1hkyA1 LYS 70 HB2 0.01 0.12 -0.31 -0.04 1.87 1.65 1hkyA1 LYS 70 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 1hkyA1 LYS 70 HG2 0.00 -0.00 0.09 -0.04 1.46 1.51 1hkyA1 LYS 70 HG3 0.00 -0.16 0.24 -0.04 1.46 1.50 1hkyA1 LYS 70 HD2 0.01 0.15 0.16 -0.04 1.69 1.96 1hkyA1 LYS 70 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1hkyA1 LYS 70 HE2 0.00 -0.02 0.06 -0.04 2.99 3.00 1hkyA1 LYS 70 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1hkyA1 SER 71 H -0.01 0.21 0.19 -0.55 8.46 8.31 1hkyA1 SER 71 HA -0.03 0.20 1.00 -0.75 4.49 4.91 1hkyA1 SER 71 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1hkyA1 SER 71 HB3 -0.02 0.51 0.30 -0.04 3.93 4.68 1hkyA1 ASP 72 H -0.00 0.03 -0.05 -0.55 8.40 7.82 1hkyA1 ASP 72 HA 0.00 0.12 0.52 -0.75 4.63 4.52 1hkyA1 ASP 72 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 1hkyA1 ASP 72 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 1hkyA1 GLY 73 H 0.00 0.35 0.29 -0.55 8.43 8.53 1hkyA1 GLY 73 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 1hkyA1 GLY 73 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 1hkyA1 ALA 74 H -0.00 0.21 -0.58 -0.55 8.40 7.48 1hkyA1 ALA 74 HA 0.00 0.08 0.50 -0.75 4.34 4.17 1hkyA1 ALA 74 HB3 -0.04 -0.05 -0.21 -0.04 1.41 1.07 1hkyA1 VAL 75 H 0.03 0.48 -0.12 -0.55 8.24 8.08 1hkyA1 VAL 75 HA 0.04 0.20 0.83 -0.75 4.13 4.44 1hkyA1 VAL 75 HB 0.13 -0.14 0.05 -0.04 2.12 2.13 1hkyA1 VAL 75 HG13 0.23 -0.03 -0.32 -0.04 0.97 0.81 1hkyA1 VAL 75 HG23 0.04 0.04 -0.34 -0.04 0.95 0.64 1hkyA1 SER 76 H -0.06 0.37 0.23 -0.55 8.46 8.45 1hkyA1 SER 76 HA -0.12 -0.10 0.99 -0.75 4.49 4.51 1hkyA1 SER 76 HB2 -0.18 0.15 0.18 -0.04 3.95 4.05 1hkyA1 SER 76 HB3 -0.25 -0.00 0.09 -0.04 3.93 3.72 1hkyA1 GLY 77 H -0.61 0.51 0.21 -0.55 8.43 8.00 1hkyA1 GLY 77 HA2 -0.63 0.11 0.34 -0.51 4.01 3.32 1hkyA1 GLY 77 HA3 -0.18 0.13 0.66 -0.51 4.01 4.11 1hkyA1 ASN 78 H -0.00 0.25 0.14 -0.55 8.53 8.37 1hkyA1 ASN 78 HA 0.30 0.12 0.94 -0.75 4.76 5.37 1hkyA1 ASN 78 HB2 0.11 0.21 0.05 -0.04 2.88 3.21 1hkyA1 ASN 78 HB3 0.30 -0.15 0.19 -0.04 2.79 3.08 1hkyA1 ASN 78 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1hkyA1 ASN 78 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.56 1hkyA1 LYS 79 H 0.51 0.04 0.15 -0.55 8.42 8.56 1hkyA1 LYS 79 HA 0.05 0.19 0.56 -0.75 4.32 4.37 1hkyA1 LYS 79 HB2 -0.18 -0.02 0.13 -0.04 1.87 1.76 1hkyA1 LYS 79 HB3 0.12 -0.09 0.10 -0.04 1.79 1.88 1hkyA1 LYS 79 HG2 -0.03 0.04 0.11 -0.04 1.46 1.54 1hkyA1 LYS 79 HG3 -0.17 0.01 0.09 -0.04 1.46 1.35 1hkyA1 LYS 79 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1hkyA1 LYS 79 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 1hkyA1 LYS 79 HE2 0.04 0.02 -0.48 -0.04 2.99 2.52 1hkyA1 LYS 79 HE3 0.01 0.02 -0.05 -0.04 2.99 2.94 1hkyA1 ARG 80 H 0.15 0.02 0.01 -0.55 8.46 8.08 1hkyA1 ARG 80 HA 0.06 0.19 0.80 -0.75 4.34 4.64 1hkyA1 ARG 80 HB2 0.05 -0.04 -0.12 -0.04 1.90 1.75 1hkyA1 ARG 80 HB3 0.06 0.03 -0.04 -0.04 1.80 1.81 1hkyA1 ARG 80 HG2 0.11 -0.09 0.06 -0.04 1.67 1.71 1hkyA1 ARG 80 HG3 0.05 0.05 -0.21 -0.04 1.67 1.53 1hkyA1 ARG 80 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1hkyA1 ARG 80 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1hkyA1 CYS 81 H 0.04 0.08 0.06 -0.55 8.50 8.13 1hkyA1 CYS 81 HA 0.03 0.22 0.88 -0.75 4.58 4.96 1hkyA1 CYS 81 HB2 0.04 0.02 0.08 -0.04 2.97 3.06 1hkyA1 CYS 81 HB3 0.02 0.01 0.01 -0.04 2.97 2.97 1hkyA1 ILE 82 H 0.02 0.09 0.10 -0.55 8.25 7.92 1hkyA1 ILE 82 HA 0.01 0.23 0.93 -0.75 4.18 4.60 1hkyA1 ILE 82 HB 0.01 0.02 -0.00 -0.04 1.89 1.87 1hkyA1 ILE 82 HG12 0.00 0.03 -0.05 -0.04 1.49 1.43 1hkyA1 ILE 82 HG13 0.01 -0.08 0.18 -0.04 1.21 1.28 1hkyA1 ILE 82 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.86 1hkyA1 ILE 82 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1hkyA1 LEU 83 H 0.01 0.34 0.04 -0.55 8.37 8.22 1hkyA1 LEU 83 HA 0.01 0.14 0.74 -0.75 4.35 4.49 1hkyA1 LEU 83 HB2 0.02 -0.07 -0.29 -0.04 1.64 1.26 1hkyA1 LEU 83 HB3 0.02 0.05 -0.11 -0.04 1.64 1.56 1hkyA1 LEU 83 HG 0.01 -0.14 0.13 -0.04 1.64 1.60 1hkyA1 LEU 83 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1hkyA1 LEU 83 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 1hkyA1 LEU 84 H 0.01 0.12 0.10 -0.55 8.37 8.05 1hkyA1 LEU 84 HA 0.01 -0.00 0.37 -0.75 4.35 3.97 1hkyA1 LEU 84 HB2 0.01 -0.06 -0.32 -0.04 1.64 1.23 1hkyA1 LEU 84 HB3 0.00 0.08 0.29 -0.04 1.64 1.97 1hkyA1 LEU 84 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 1hkyA1 LEU 84 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1hkyA1 LEU 84 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1hkyA1 GLU 85 H 0.00 0.18 0.05 -0.55 8.60 8.29 1hkyA1 GLU 85 HA 0.00 0.08 0.55 -0.75 4.29 4.17 1hkyA1 GLU 85 HB2 0.00 -0.10 -0.39 -0.04 2.09 1.56 1hkyA1 GLU 85 HB3 0.00 0.14 -0.16 -0.04 1.99 1.93 1hkyA1 GLU 85 HG2 -0.00 -0.08 0.09 -0.04 2.34 2.31 1hkyA1 GLU 85 HG3 0.00 0.30 0.00 -0.04 2.34 2.60 1hkyA1 ASP 86 H 0.00 0.12 0.02 -0.55 8.40 7.99 1hkyA1 ASP 86 HA 0.00 0.13 0.29 -0.75 4.63 4.30 1hkyA1 ASP 86 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1hkyA1 ASP 86 HB3 0.00 0.04 0.06 -0.04 2.70 2.76