============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 4.926 5.334 -9.915 -99.200 -91.000 TYR 11 0.840 -6.429 7.991 -0.190 -99.200 -91.000 TYR 15 0.840 -6.324 7.263 4.562 -99.200 -91.000 HIS 16 0.900 -6.885 -0.416 4.625 -99.200 -91.000 TYR 22 0.840 -6.018 7.238 -9.246 -99.200 -91.000 TRP 33 1.040 -10.554 8.046 -22.227 -99.200 -91.000 TRP6 33 1.020 -9.954 5.822 -21.738 -99.200 -91.000 PHE 54 1.000 -1.429 -6.278 -14.864 -99.200 -91.000 TRP 69 1.040 -1.402 -9.110 -8.121 -99.200 -91.000 TRP6 69 1.020 0.086 -7.684 -6.962 -99.200 -91.000 TYR 76 0.840 -4.141 11.473 -17.964 -99.200 -91.000 PHE 80 1.000 -3.423 10.133 -27.769 -99.200 -91.000 TYR 88 0.840 -4.905 -0.990 -6.092 -99.200 -91.000 TRP 92 1.040 -4.568 -3.554 1.554 -99.200 -91.000 TRP6 92 1.020 -5.642 -2.274 -0.117 -99.200 -91.000 TYR 95 0.840 5.518 -5.995 -6.344 -99.200 -91.000 HIS 100 0.900 2.675 1.789 -22.081 -99.200 -91.000 TYR 101 0.840 -0.055 -2.191 -17.805 -99.200 -91.000 PHE 104 1.000 4.309 -5.490 -13.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kchA1 VAL 3 HA -0.07 -0.09 0.19 -0.75 4.13 3.41 3kchA1 VAL 3 HB -0.06 0.01 0.04 -0.04 2.12 2.07 3kchA1 VAL 3 HG13 -0.07 -0.03 -0.25 -0.04 0.97 0.58 3kchA1 VAL 3 HG23 -0.11 0.01 0.00 -0.04 0.95 0.82 3kchA1 ILE 4 H -0.09 0.13 0.04 -0.55 8.25 7.78 3kchA1 ILE 4 HA -0.03 0.11 0.92 -0.75 4.18 4.43 3kchA1 ILE 4 HB -0.12 -0.01 0.17 -0.04 1.89 1.89 3kchA1 ILE 4 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 3kchA1 ILE 4 HG13 -0.05 0.00 -0.11 -0.04 1.21 1.00 3kchA1 ILE 4 HG23 0.00 0.00 -0.19 -0.04 0.93 0.71 3kchA1 ILE 4 HD13 -0.04 0.01 0.00 -0.04 0.88 0.80 3kchA1 ASN 5 H -0.03 0.15 0.07 -0.55 8.53 8.18 3kchA1 ASN 5 HA 0.06 0.25 0.77 -0.75 4.76 5.08 3kchA1 ASN 5 HB2 -0.06 -0.04 0.12 -0.04 2.88 2.86 3kchA1 ASN 5 HB3 -0.12 0.12 -0.34 -0.04 2.79 2.42 3kchA1 ASN 5 HD21 -0.06 0.02 -0.18 -0.04 7.03 6.76 3kchA1 ASN 5 HD22 -0.05 0.15 -0.06 -0.04 7.74 7.74 3kchA1 THR 6 H -0.01 0.07 0.12 -0.55 8.28 7.91 3kchA1 THR 6 HA -0.10 0.25 0.99 -0.75 4.39 4.77 3kchA1 THR 6 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 3kchA1 THR 6 HG23 -0.00 0.05 0.02 -0.04 1.22 1.25 3kchA1 PHE 7 H -0.01 0.22 0.12 -0.55 8.34 8.12 3kchA1 PHE 7 HA 0.04 0.11 0.34 -0.75 4.62 4.36 3kchA1 PHE 7 HB2 0.02 -0.02 0.13 -0.04 3.15 3.23 3kchA1 PHE 7 HB3 0.03 0.08 -0.06 -0.04 3.06 3.07 3kchA1 PHE 7 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 3kchA1 PHE 7 HE2 0.01 0.12 -0.13 -0.04 7.38 7.34 3kchA1 PHE 7 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 3kchA1 ASP 8 H 0.15 0.08 -0.14 -0.55 8.40 7.95 3kchA1 ASP 8 HA 0.09 0.16 0.34 -0.75 4.63 4.46 3kchA1 ASP 8 HB2 0.07 -0.05 0.07 -0.04 2.71 2.75 3kchA1 ASP 8 HB3 0.05 0.09 -0.03 -0.04 2.70 2.76 3kchA1 GLY 9 H 0.05 -0.02 -0.22 -0.55 8.43 7.69 3kchA1 GLY 9 HA2 0.06 0.13 0.37 -0.51 4.01 4.05 3kchA1 GLY 9 HA3 0.04 -0.01 0.28 -0.51 4.01 3.82 3kchA1 VAL 10 H 0.04 0.58 -0.18 -0.55 8.24 8.13 3kchA1 VAL 10 HA 0.02 0.08 0.39 -0.75 4.13 3.88 3kchA1 VAL 10 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 3kchA1 VAL 10 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.66 3kchA1 VAL 10 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 3kchA1 ALA 11 H 0.08 0.51 -0.17 -0.55 8.40 8.27 3kchA1 ALA 11 HA 0.07 -0.00 0.37 -0.75 4.34 4.03 3kchA1 ALA 11 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 3kchA1 ASP 12 H 0.04 0.51 -0.21 -0.55 8.40 8.20 3kchA1 ASP 12 HA -0.06 0.06 0.42 -0.75 4.63 4.30 3kchA1 ASP 12 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 3kchA1 ASP 12 HB3 -0.06 -0.02 0.02 -0.04 2.70 2.60 3kchA1 TYR 13 H 0.12 0.40 -0.23 -0.55 8.29 8.02 3kchA1 TYR 13 HA -0.07 0.02 0.52 -0.75 4.56 4.27 3kchA1 TYR 13 HB2 0.03 0.10 0.17 -0.04 3.06 3.31 3kchA1 TYR 13 HB3 -0.02 0.07 0.16 -0.04 2.98 3.16 3kchA1 TYR 13 HD2 0.06 0.15 -0.11 -0.04 7.15 7.22 3kchA1 TYR 13 HE2 -0.03 0.06 -0.24 -0.04 6.85 6.59 3kchA1 LEU 14 H 0.02 0.58 -0.13 -0.55 8.37 8.29 3kchA1 LEU 14 HA -0.16 0.04 0.36 -0.75 4.35 3.84 3kchA1 LEU 14 HB2 0.00 0.13 0.10 -0.04 1.64 1.82 3kchA1 LEU 14 HB3 0.11 -0.03 -0.12 -0.04 1.64 1.56 3kchA1 LEU 14 HG -0.10 0.08 -0.05 -0.04 1.64 1.52 3kchA1 LEU 14 HD13 -0.27 -0.04 -0.21 -0.04 0.93 0.36 3kchA1 LEU 14 HD23 -0.30 -0.01 -0.33 -0.04 0.89 0.21 3kchA1 GLN 15 H -0.19 0.37 -0.21 -0.55 8.47 7.88 3kchA1 GLN 15 HA -0.42 0.07 0.31 -0.75 4.36 3.57 3kchA1 GLN 15 HB2 -0.15 0.02 0.11 -0.04 2.15 2.09 3kchA1 GLN 15 HB3 -0.11 -0.01 0.04 -0.04 2.02 1.90 3kchA1 GLN 15 HG2 0.12 0.01 0.02 -0.04 2.40 2.51 3kchA1 GLN 15 HG3 0.03 0.14 0.07 -0.04 2.39 2.59 3kchA1 GLN 15 HE21 0.08 -0.00 0.10 -0.04 6.97 7.11 3kchA1 GLN 15 HE22 0.18 0.50 0.19 -0.04 7.69 8.52 3kchA1 THR 16 H -0.55 0.26 -0.29 -0.55 8.28 7.15 3kchA1 THR 16 HA -0.54 0.12 0.73 -0.75 4.39 3.95 3kchA1 THR 16 HB -1.34 0.02 0.15 -0.04 4.32 3.10 3kchA1 THR 16 HG23 -0.68 -0.02 -0.03 -0.04 1.22 0.45 3kchA1 TYR 17 H -0.79 0.55 0.10 -0.55 8.29 7.59 3kchA1 TYR 17 HA -0.53 0.12 0.58 -0.75 4.56 3.98 3kchA1 TYR 17 HB2 -0.73 0.14 0.07 -0.04 3.06 2.49 3kchA1 TYR 17 HB3 -0.41 -0.05 0.04 -0.04 2.98 2.52 3kchA1 TYR 17 HD2 -1.13 0.04 -0.01 -0.04 7.15 6.01 3kchA1 TYR 17 HE2 -0.27 -0.03 -0.03 -0.04 6.85 6.48 3kchA1 HIS 18 H -0.80 0.28 -0.05 -0.55 8.41 7.30 3kchA1 HIS 18 HA -1.58 0.20 0.35 -0.75 4.63 2.85 3kchA1 HIS 18 HB2 -0.06 0.11 0.02 -0.04 3.26 3.29 3kchA1 HIS 18 HB3 0.08 -0.08 0.12 -0.04 3.20 3.29 3kchA1 HIS 18 HD2 -1.82 0.04 -0.07 -0.04 6.97 5.08 3kchA1 HIS 18 HE1 -0.15 -0.09 -0.02 -0.04 7.75 7.44 3kchA1 LYS 19 H -0.02 0.23 -0.18 -0.55 8.42 7.90 3kchA1 LYS 19 HA 0.24 0.04 0.39 -0.75 4.32 4.23 3kchA1 LYS 19 HB2 0.15 -0.05 0.08 -0.04 1.87 2.01 3kchA1 LYS 19 HB3 0.16 0.13 -0.06 -0.04 1.79 1.99 3kchA1 LYS 19 HG2 0.09 0.14 -0.31 -0.04 1.46 1.33 3kchA1 LYS 19 HG3 0.31 -0.03 -0.35 -0.04 1.46 1.35 3kchA1 LYS 19 HD2 0.12 0.03 -0.08 -0.04 1.69 1.73 3kchA1 LYS 19 HD3 0.09 -0.01 -0.07 -0.04 1.68 1.65 3kchA1 LYS 19 HE2 0.10 -0.04 -0.11 -0.04 2.99 2.90 3kchA1 LYS 19 HE3 0.08 -0.05 -0.06 -0.04 2.99 2.92 3kchA1 LEU 20 H 0.09 0.09 0.05 -0.55 8.37 8.06 3kchA1 LEU 20 HA -0.10 0.08 0.57 -0.75 4.35 4.14 3kchA1 LEU 20 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 3kchA1 LEU 20 HB3 -0.15 0.11 0.01 -0.04 1.64 1.57 3kchA1 LEU 20 HG -0.14 -0.03 -0.09 -0.04 1.64 1.34 3kchA1 LEU 20 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.57 3kchA1 LEU 20 HD23 -0.60 0.01 -0.07 -0.04 0.89 0.18 3kchA1 PRO 21 HA -0.53 0.13 0.55 -0.51 4.44 4.08 3kchA1 PRO 21 HB2 -0.13 -0.08 0.04 -0.04 2.28 2.07 3kchA1 PRO 21 HB3 -0.55 0.03 0.16 -0.04 2.02 1.62 3kchA1 PRO 21 HG2 -0.09 0.15 0.10 -0.04 2.03 2.15 3kchA1 PRO 21 HG3 -0.81 0.05 0.08 -0.04 2.03 1.30 3kchA1 PRO 21 HD2 -0.12 0.07 0.18 -0.04 3.68 3.77 3kchA1 PRO 21 HD3 -0.25 0.17 0.20 -0.04 3.65 3.72 3kchA1 ASP 22 H -0.09 0.13 0.15 -0.55 8.40 8.04 3kchA1 ASP 22 HA 0.02 0.15 0.27 -0.75 4.63 4.31 3kchA1 ASP 22 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.69 3kchA1 ASP 22 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 3kchA1 ASN 23 H -0.07 -0.02 -0.48 -0.55 8.53 7.42 3kchA1 ASN 23 HA -0.10 0.19 0.46 -0.75 4.76 4.55 3kchA1 ASN 23 HB2 -0.23 0.23 0.26 -0.04 2.88 3.11 3kchA1 ASN 23 HB3 -0.13 -0.01 0.07 -0.04 2.79 2.68 3kchA1 ASN 23 HD21 -0.30 0.26 -0.15 -0.04 7.03 6.80 3kchA1 ASN 23 HD22 -0.46 0.02 -0.12 -0.04 7.74 7.14 3kchA1 TYR 24 H 0.09 0.29 -0.56 -0.55 8.29 7.56 3kchA1 TYR 24 HA -0.06 0.28 1.05 -0.75 4.56 5.07 3kchA1 TYR 24 HB2 -0.03 0.14 -0.00 -0.04 3.06 3.12 3kchA1 TYR 24 HB3 -0.01 -0.03 -0.12 -0.04 2.98 2.77 3kchA1 TYR 24 HD2 -0.07 0.03 -0.31 -0.04 7.15 6.76 3kchA1 TYR 24 HE2 -0.08 0.09 0.02 -0.04 6.85 6.85 3kchA1 ILE 25 H 0.01 0.63 0.37 -0.55 8.25 8.71 3kchA1 ILE 25 HA 0.04 0.14 0.70 -0.75 4.18 4.30 3kchA1 ILE 25 HB -0.01 -0.11 0.02 -0.04 1.89 1.75 3kchA1 ILE 25 HG12 -0.12 0.08 -0.14 -0.04 1.49 1.27 3kchA1 ILE 25 HG13 -0.13 -0.10 -0.18 -0.04 1.21 0.75 3kchA1 ILE 25 HG23 -0.02 0.03 -0.22 -0.04 0.93 0.68 3kchA1 ILE 25 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.57 3kchA1 THR 26 H 0.04 0.13 0.16 -0.55 8.28 8.06 3kchA1 THR 26 HA 0.05 0.11 0.52 -0.75 4.39 4.32 3kchA1 THR 26 HB 0.06 -0.12 0.12 -0.04 4.32 4.35 3kchA1 THR 26 HG23 0.07 0.05 -0.00 -0.04 1.22 1.29 3kchA1 LYS 27 H 0.07 0.15 0.16 -0.55 8.42 8.25 3kchA1 LYS 27 HA 0.03 0.12 0.44 -0.75 4.32 4.16 3kchA1 LYS 27 HB2 0.15 -0.03 0.16 -0.04 1.87 2.11 3kchA1 LYS 27 HB3 0.30 0.07 -0.01 -0.04 1.79 2.10 3kchA1 LYS 27 HG2 0.21 0.02 0.04 -0.04 1.46 1.70 3kchA1 LYS 27 HG3 0.11 -0.03 0.06 -0.04 1.46 1.56 3kchA1 LYS 27 HD2 0.25 0.02 0.00 -0.04 1.69 1.93 3kchA1 LYS 27 HD3 0.33 0.02 -0.00 -0.04 1.68 1.99 3kchA1 LYS 27 HE2 0.14 0.04 0.00 -0.04 2.99 3.13 3kchA1 LYS 27 HE3 0.18 0.02 -0.02 -0.04 2.99 3.13 3kchA1 SER 28 H 0.09 0.07 -0.10 -0.55 8.46 7.98 3kchA1 SER 28 HA 0.11 0.11 0.37 -0.75 4.49 4.32 3kchA1 SER 28 HB2 0.06 -0.07 0.08 -0.04 3.95 3.99 3kchA1 SER 28 HB3 0.06 0.11 -0.10 -0.04 3.93 3.96 3kchA1 GLU 29 H 0.06 0.02 -0.31 -0.55 8.60 7.82 3kchA1 GLU 29 HA 0.05 0.11 0.45 -0.75 4.29 4.15 3kchA1 GLU 29 HB2 0.02 0.05 0.04 -0.04 2.09 2.17 3kchA1 GLU 29 HB3 0.03 0.10 0.02 -0.04 1.99 2.10 3kchA1 GLU 29 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 3kchA1 GLU 29 HG3 0.04 -0.17 0.06 -0.04 2.34 2.23 3kchA1 ALA 30 H 0.04 0.43 -0.26 -0.55 8.40 8.07 3kchA1 ALA 30 HA 0.03 0.12 0.33 -0.75 4.34 4.05 3kchA1 ALA 30 HB3 -0.14 0.01 0.02 -0.04 1.41 1.26 3kchA1 GLN 31 H 0.26 0.64 -0.07 -0.55 8.47 8.75 3kchA1 GLN 31 HA 0.25 0.12 0.45 -0.75 4.36 4.42 3kchA1 GLN 31 HB2 0.13 0.08 0.12 -0.04 2.15 2.45 3kchA1 GLN 31 HB3 0.08 -0.01 0.04 -0.04 2.02 2.09 3kchA1 GLN 31 HG2 0.13 0.01 0.04 -0.04 2.40 2.54 3kchA1 GLN 31 HG3 0.36 0.14 0.02 -0.04 2.39 2.87 3kchA1 GLN 31 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 3kchA1 GLN 31 HE22 -0.14 -0.06 0.01 -0.04 7.69 7.46 3kchA1 ALA 32 H 0.10 0.33 -0.43 -0.55 8.40 7.85 3kchA1 ALA 32 HA 0.05 0.03 0.45 -0.75 4.34 4.12 3kchA1 ALA 32 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3kchA1 LEU 33 H 0.09 0.31 -0.37 -0.55 8.37 7.86 3kchA1 LEU 33 HA 0.05 0.12 0.71 -0.75 4.35 4.47 3kchA1 LEU 33 HB2 0.07 -0.00 0.05 -0.04 1.64 1.71 3kchA1 LEU 33 HB3 0.04 0.10 0.13 -0.04 1.64 1.87 3kchA1 LEU 33 HG 0.04 0.22 0.01 -0.04 1.64 1.87 3kchA1 LEU 33 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3kchA1 LEU 33 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 3kchA1 GLY 34 H 0.10 0.33 -0.43 -0.55 8.43 7.88 3kchA1 GLY 34 HA2 0.05 0.03 0.20 -0.51 4.01 3.77 3kchA1 GLY 34 HA3 0.06 0.13 0.59 -0.51 4.01 4.28 3kchA1 TRP 35 H 0.27 0.47 -0.06 -0.55 7.97 8.10 3kchA1 TRP 35 HA -0.02 -0.01 0.41 -0.75 4.62 4.24 3kchA1 TRP 35 HB2 -0.01 0.10 -0.11 -0.04 3.23 3.17 3kchA1 TRP 35 HB3 -0.00 -0.05 -0.43 -0.04 3.23 2.71 3kchA1 TRP 35 HD1 -0.04 -0.03 -0.26 -0.04 7.22 6.86 3kchA1 TRP 35 HE1 -0.06 -0.03 -0.13 -0.04 10.20 9.93 3kchA1 TRP 35 HE3 0.00 0.06 -0.12 -0.04 7.59 7.50 3kchA1 TRP 35 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.41 3kchA1 TRP 35 HZ3 0.02 -0.04 0.00 -0.04 7.13 7.07 3kchA1 TRP 35 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 3kchA1 VAL 36 H -0.14 0.15 0.07 -0.55 8.24 7.76 3kchA1 VAL 36 HA -0.44 0.20 0.86 -0.75 4.13 3.99 3kchA1 VAL 36 HB -0.14 -0.05 0.15 -0.04 2.12 2.04 3kchA1 VAL 36 HG13 -0.14 -0.03 -0.06 -0.04 0.97 0.69 3kchA1 VAL 36 HG23 -0.07 0.12 -0.14 -0.04 0.95 0.82 3kchA1 ALA 37 H -0.91 0.28 0.03 -0.55 8.40 7.26 3kchA1 ALA 37 HA -0.60 0.01 0.21 -0.75 4.34 3.20 3kchA1 ALA 37 HB3 -0.52 0.04 0.08 -0.04 1.41 0.96 3kchA1 SER 38 H -0.18 0.10 -0.22 -0.55 8.46 7.62 3kchA1 SER 38 HA 0.17 0.10 0.34 -0.75 4.49 4.34 3kchA1 SER 38 HB2 -0.05 -0.02 0.01 -0.04 3.95 3.86 3kchA1 SER 38 HB3 0.03 0.07 0.06 -0.04 3.93 4.05 3kchA1 LYS 39 H -0.13 0.43 -0.48 -0.55 8.42 7.68 3kchA1 LYS 39 HA 0.01 0.21 0.80 -0.75 4.32 4.58 3kchA1 LYS 39 HB2 -0.09 0.04 0.08 -0.04 1.87 1.86 3kchA1 LYS 39 HB3 -0.05 0.01 0.07 -0.04 1.79 1.77 3kchA1 LYS 39 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.43 3kchA1 LYS 39 HG3 -0.04 -0.09 -0.12 -0.04 1.46 1.16 3kchA1 LYS 39 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 3kchA1 LYS 39 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3kchA1 LYS 39 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 3kchA1 LYS 39 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3kchA1 GLY 40 H -0.31 0.36 -0.07 -0.55 8.43 7.86 3kchA1 GLY 40 HA2 -0.42 0.01 0.22 -0.51 4.01 3.30 3kchA1 GLY 40 HA3 -1.21 0.03 0.26 -0.51 4.01 2.59 3kchA1 ASN 41 H 0.06 0.13 -0.18 -0.55 8.53 7.99 3kchA1 ASN 41 HA 0.02 0.23 0.46 -0.75 4.76 4.72 3kchA1 ASN 41 HB2 0.04 0.02 0.10 -0.04 2.88 3.01 3kchA1 ASN 41 HB3 -0.00 0.11 -0.10 -0.04 2.79 2.75 3kchA1 ASN 41 HD21 0.04 0.35 0.09 -0.04 7.03 7.48 3kchA1 ASN 41 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 3kchA1 LEU 42 H 0.26 0.20 -0.31 -0.55 8.37 7.97 3kchA1 LEU 42 HA 0.11 0.05 0.17 -0.75 4.35 3.93 3kchA1 LEU 42 HB2 -0.55 -0.09 -0.02 -0.04 1.64 0.94 3kchA1 LEU 42 HB3 -0.04 0.06 -0.03 -0.04 1.64 1.60 3kchA1 LEU 42 HG -0.17 0.19 -0.29 -0.04 1.64 1.33 3kchA1 LEU 42 HD13 -0.60 -0.01 -0.10 -0.04 0.93 0.18 3kchA1 LEU 42 HD23 -0.69 -0.01 -0.16 -0.04 0.89 -0.01 3kchA1 ALA 43 H 0.11 0.05 -0.19 -0.55 8.40 7.83 3kchA1 ALA 43 HA 0.04 0.18 0.24 -0.75 4.34 4.04 3kchA1 ALA 43 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 3kchA1 ASP 44 H 0.05 0.17 -0.34 -0.55 8.40 7.73 3kchA1 ASP 44 HA 0.01 0.09 0.59 -0.75 4.63 4.57 3kchA1 ASP 44 HB2 0.04 0.10 0.08 -0.04 2.71 2.88 3kchA1 ASP 44 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 3kchA1 VAL 45 H 0.06 0.25 -0.14 -0.55 8.24 7.85 3kchA1 VAL 45 HA 0.03 0.16 0.63 -0.75 4.13 4.20 3kchA1 VAL 45 HB 0.06 0.27 0.03 -0.04 2.12 2.44 3kchA1 VAL 45 HG13 0.08 0.01 -0.17 -0.04 0.97 0.84 3kchA1 VAL 45 HG23 0.12 -0.05 -0.31 -0.04 0.95 0.67 3kchA1 ALA 46 H 0.01 0.39 -0.27 -0.55 8.40 7.98 3kchA1 ALA 46 HA -0.01 0.16 0.57 -0.75 4.34 4.31 3kchA1 ALA 46 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 3kchA1 PRO 47 HA -0.01 0.01 0.45 -0.51 4.44 4.37 3kchA1 PRO 47 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 3kchA1 PRO 47 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 3kchA1 PRO 47 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 3kchA1 PRO 47 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 3kchA1 PRO 47 HD2 -0.01 0.11 -0.04 -0.04 3.68 3.70 3kchA1 PRO 47 HD3 -0.00 0.24 -0.22 -0.04 3.65 3.63 3kchA1 GLY 48 H -0.03 0.14 0.21 -0.55 8.43 8.19 3kchA1 GLY 48 HA2 -0.06 -0.03 0.36 -0.51 4.01 3.77 3kchA1 GLY 48 HA3 -0.05 0.08 0.50 -0.51 4.01 4.02 3kchA1 LYS 49 H -0.05 0.40 -0.34 -0.55 8.42 7.87 3kchA1 LYS 49 HA -0.16 0.32 0.91 -0.75 4.32 4.64 3kchA1 LYS 49 HB2 -0.11 0.00 -0.08 -0.04 1.87 1.64 3kchA1 LYS 49 HB3 -0.13 -0.05 -0.09 -0.04 1.79 1.47 3kchA1 LYS 49 HG2 -0.06 0.12 -0.34 -0.04 1.46 1.14 3kchA1 LYS 49 HG3 -0.06 -0.08 -0.15 -0.04 1.46 1.13 3kchA1 LYS 49 HD2 -0.07 -0.01 -0.28 -0.04 1.69 1.29 3kchA1 LYS 49 HD3 -0.09 0.01 -0.21 -0.04 1.68 1.35 3kchA1 LYS 49 HE2 -0.04 0.01 -0.12 -0.04 2.99 2.80 3kchA1 LYS 49 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 3kchA1 SER 50 H -0.34 0.76 0.39 -0.55 8.46 8.72 3kchA1 SER 50 HA -0.26 0.07 0.71 -0.75 4.49 4.25 3kchA1 SER 50 HB2 -0.76 0.03 -0.02 -0.04 3.95 3.15 3kchA1 SER 50 HB3 -0.14 -0.08 0.03 -0.04 3.93 3.70 3kchA1 ILE 51 H -0.36 0.07 0.11 -0.55 8.25 7.52 3kchA1 ILE 51 HA -0.14 0.40 0.73 -0.75 4.18 4.42 3kchA1 ILE 51 HB -0.18 -0.06 0.16 -0.04 1.89 1.77 3kchA1 ILE 51 HG12 -0.67 0.00 0.04 -0.04 1.49 0.83 3kchA1 ILE 51 HG13 -0.60 -0.04 0.01 -0.04 1.21 0.54 3kchA1 ILE 51 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3kchA1 ILE 51 HD13 -0.80 0.01 -0.13 -0.04 0.88 -0.08 3kchA1 GLY 52 H 0.10 0.66 0.24 -0.55 8.43 8.87 3kchA1 GLY 52 HA2 0.11 -0.00 0.42 -0.51 4.01 4.03 3kchA1 GLY 52 HA3 0.12 0.10 0.52 -0.51 4.01 4.24 3kchA1 GLY 53 H 0.14 0.83 0.37 -0.55 8.43 9.22 3kchA1 GLY 53 HA2 0.20 0.05 0.31 -0.51 4.01 4.07 3kchA1 GLY 53 HA3 0.11 0.18 0.83 -0.51 4.01 4.62 3kchA1 ASP 54 H 0.10 0.04 -0.03 -0.55 8.40 7.97 3kchA1 ASP 54 HA 0.07 0.10 0.50 -0.75 4.63 4.55 3kchA1 ASP 54 HB2 0.11 -0.02 0.05 -0.04 2.71 2.82 3kchA1 ASP 54 HB3 0.09 0.15 0.04 -0.04 2.70 2.94 3kchA1 ILE 55 H 0.05 0.10 0.20 -0.55 8.25 8.05 3kchA1 ILE 55 HA 0.04 0.20 0.65 -0.75 4.18 4.31 3kchA1 ILE 55 HB 0.02 -0.09 0.15 -0.04 1.89 1.93 3kchA1 ILE 55 HG12 0.02 -0.04 0.11 -0.04 1.49 1.53 3kchA1 ILE 55 HG13 -0.00 0.02 0.03 -0.04 1.21 1.22 3kchA1 ILE 55 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.62 3kchA1 ILE 55 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3kchA1 PHE 56 H 0.19 0.75 0.31 -0.55 8.34 9.03 3kchA1 PHE 56 HA -0.02 0.09 0.87 -0.75 4.62 4.81 3kchA1 PHE 56 HB2 0.05 0.01 -0.19 -0.04 3.15 2.99 3kchA1 PHE 56 HB3 0.05 0.04 -0.15 -0.04 3.06 2.96 3kchA1 PHE 56 HD2 -0.19 0.07 -0.11 -0.04 7.28 7.02 3kchA1 PHE 56 HE2 -0.47 0.04 -0.07 -0.04 7.38 6.84 3kchA1 PHE 56 HZ 0.13 0.11 -0.05 -0.04 7.32 7.48 3kchA1 SER 57 H -0.52 0.14 0.07 -0.55 8.46 7.61 3kchA1 SER 57 HA -0.15 0.15 0.16 -0.75 4.49 3.90 3kchA1 SER 57 HB2 -0.15 0.08 0.05 -0.04 3.95 3.88 3kchA1 SER 57 HB3 -0.18 0.03 0.05 -0.04 3.93 3.79 3kchA1 ASN 58 H -1.55 -0.01 -0.30 -0.55 8.53 6.12 3kchA1 ASN 58 HA -0.43 -0.04 0.21 -0.75 4.76 3.74 3kchA1 ASN 58 HB2 -0.17 0.05 -0.22 -0.04 2.88 2.49 3kchA1 ASN 58 HB3 -0.13 0.27 0.04 -0.04 2.79 2.94 3kchA1 ASN 58 HD21 -0.23 0.41 -0.10 -0.04 7.03 7.07 3kchA1 ASN 58 HD22 -0.08 0.06 -0.09 -0.04 7.74 7.59 3kchA1 ARG 59 H -0.39 0.02 -0.12 -0.55 8.46 7.42 3kchA1 ARG 59 HA -0.13 0.16 0.24 -0.75 4.34 3.86 3kchA1 ARG 59 HB2 -0.15 0.01 0.05 -0.04 1.90 1.77 3kchA1 ARG 59 HB3 -0.14 -0.08 0.10 -0.04 1.80 1.64 3kchA1 ARG 59 HG2 -0.05 0.00 -0.26 -0.04 1.67 1.33 3kchA1 ARG 59 HG3 -0.06 0.04 -0.07 -0.04 1.67 1.54 3kchA1 ARG 59 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 3kchA1 ARG 59 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3kchA1 GLU 60 H -0.04 0.02 -0.18 -0.55 8.60 7.84 3kchA1 GLU 60 HA -0.02 0.17 0.43 -0.75 4.29 4.12 3kchA1 GLU 60 HB2 0.06 -0.06 0.02 -0.04 2.09 2.08 3kchA1 GLU 60 HB3 0.03 0.08 0.12 -0.04 1.99 2.17 3kchA1 GLU 60 HG2 0.01 0.05 0.00 -0.04 2.34 2.37 3kchA1 GLU 60 HG3 -0.00 -0.10 -0.07 -0.04 2.34 2.13 3kchA1 GLY 61 H -0.08 0.53 -0.76 -0.55 8.43 7.57 3kchA1 GLY 61 HA2 -0.09 0.07 0.27 -0.51 4.01 3.76 3kchA1 GLY 61 HA3 -0.04 0.03 0.27 -0.51 4.01 3.75 3kchA1 LYS 62 H -0.06 -0.14 -0.46 -0.55 8.42 7.21 3kchA1 LYS 62 HA -0.03 0.19 0.54 -0.75 4.32 4.27 3kchA1 LYS 62 HB2 0.15 -0.14 -0.05 -0.04 1.87 1.78 3kchA1 LYS 62 HB3 0.19 -0.03 -0.11 -0.04 1.79 1.80 3kchA1 LYS 62 HG2 0.08 0.03 0.00 -0.04 1.46 1.53 3kchA1 LYS 62 HG3 0.08 0.04 -0.11 -0.04 1.46 1.43 3kchA1 LYS 62 HD2 0.39 -0.06 -0.10 -0.04 1.69 1.88 3kchA1 LYS 62 HD3 0.12 0.08 0.05 -0.04 1.68 1.89 3kchA1 LYS 62 HE2 0.11 -0.09 0.00 -0.04 2.99 2.96 3kchA1 LYS 62 HE3 0.18 0.06 0.05 -0.04 2.99 3.25 3kchA1 LEU 63 H -0.44 -0.07 -0.14 -0.55 8.37 7.17 3kchA1 LEU 63 HA -0.69 0.15 0.57 -0.75 4.35 3.62 3kchA1 LEU 63 HB2 -1.29 -0.03 -0.11 -0.04 1.64 0.17 3kchA1 LEU 63 HB3 -1.98 0.07 -0.12 -0.04 1.64 -0.42 3kchA1 LEU 63 HG -1.41 -0.09 -0.16 -0.04 1.64 -0.06 3kchA1 LEU 63 HD13 -1.29 -0.01 -0.15 -0.04 0.93 -0.57 3kchA1 LEU 63 HD23 -1.52 0.02 -0.17 -0.04 0.89 -0.82 3kchA1 PRO 64 HA 0.02 0.06 0.34 -0.51 4.44 4.35 3kchA1 PRO 64 HB2 0.18 0.03 -0.06 -0.04 2.28 2.39 3kchA1 PRO 64 HB3 0.09 0.05 0.06 -0.04 2.02 2.17 3kchA1 PRO 64 HG2 0.41 -0.04 0.02 -0.04 2.03 2.39 3kchA1 PRO 64 HG3 0.17 0.03 0.03 -0.04 2.03 2.21 3kchA1 PRO 64 HD2 -0.75 -0.01 0.10 -0.04 3.68 2.98 3kchA1 PRO 64 HD3 -0.31 0.20 0.13 -0.04 3.65 3.63 3kchA1 GLY 65 H 0.05 0.14 0.19 -0.55 8.43 8.26 3kchA1 GLY 65 HA2 0.24 0.10 0.67 -0.51 4.01 4.51 3kchA1 GLY 65 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 3kchA1 LYS 66 H 0.05 0.31 0.20 -0.55 8.42 8.42 3kchA1 LYS 66 HA 0.01 0.07 0.31 -0.75 4.32 3.96 3kchA1 LYS 66 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 3kchA1 LYS 66 HB3 -0.01 -0.03 -0.21 -0.04 1.79 1.50 3kchA1 LYS 66 HG2 -0.05 0.02 -0.64 -0.04 1.46 0.76 3kchA1 LYS 66 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.35 3kchA1 LYS 66 HD2 -0.06 -0.05 -0.12 -0.04 1.69 1.42 3kchA1 LYS 66 HD3 -0.07 0.03 -0.14 -0.04 1.68 1.46 3kchA1 LYS 66 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 3kchA1 LYS 66 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3kchA1 SER 67 H -0.01 0.15 0.11 -0.55 8.46 8.17 3kchA1 SER 67 HA -0.02 0.03 0.50 -0.75 4.49 4.24 3kchA1 SER 67 HB2 -0.01 0.01 0.16 -0.04 3.95 4.06 3kchA1 SER 67 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 3kchA1 GLY 68 H -0.04 0.15 0.22 -0.55 8.43 8.20 3kchA1 GLY 68 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 3kchA1 GLY 68 HA3 -0.06 0.13 0.46 -0.51 4.01 4.02 3kchA1 ARG 69 H -0.09 0.51 -0.36 -0.55 8.46 7.97 3kchA1 ARG 69 HA -0.25 0.11 0.94 -0.75 4.34 4.39 3kchA1 ARG 69 HB2 -0.22 0.01 -0.04 -0.04 1.90 1.61 3kchA1 ARG 69 HB3 -0.13 0.04 0.10 -0.04 1.80 1.77 3kchA1 ARG 69 HG2 -0.62 -0.01 -0.52 -0.04 1.67 0.48 3kchA1 ARG 69 HG3 -0.70 -0.19 -0.07 -0.04 1.67 0.67 3kchA1 ARG 69 HD2 -0.01 0.06 -0.05 -0.04 3.22 3.17 3kchA1 ARG 69 HD3 -0.79 -0.01 -0.11 -0.04 3.22 2.27 3kchA1 THR 70 H -0.32 0.14 0.23 -0.55 8.28 7.78 3kchA1 THR 70 HA -0.12 0.18 0.88 -0.75 4.39 4.59 3kchA1 THR 70 HB -0.20 -0.01 0.13 -0.04 4.32 4.20 3kchA1 THR 70 HG23 -0.10 0.00 -0.20 -0.04 1.22 0.88 3kchA1 TRP 71 H 0.11 0.25 0.17 -0.55 7.97 7.95 3kchA1 TRP 71 HA -0.18 0.24 0.88 -0.75 4.62 4.80 3kchA1 TRP 71 HB2 0.00 0.15 0.11 -0.04 3.23 3.45 3kchA1 TRP 71 HB3 0.02 -0.03 -0.09 -0.04 3.23 3.08 3kchA1 TRP 71 HD1 -0.08 0.06 -0.13 -0.04 7.22 7.04 3kchA1 TRP 71 HE1 -0.10 0.32 -0.25 -0.04 10.20 10.13 3kchA1 TRP 71 HE3 -0.08 0.04 -0.41 -0.04 7.59 7.09 3kchA1 TRP 71 HZ2 -0.12 0.18 -0.10 -0.04 7.44 7.36 3kchA1 TRP 71 HZ3 0.15 0.12 -0.34 -0.04 7.13 7.02 3kchA1 TRP 71 HH2 0.11 -0.05 -0.18 -0.04 7.19 7.03 3kchA1 ARG 72 H -0.28 0.73 0.34 -0.55 8.46 8.70 3kchA1 ARG 72 HA -0.00 0.10 0.93 -0.75 4.34 4.61 3kchA1 ARG 72 HB2 -1.24 0.05 -0.01 -0.04 1.90 0.66 3kchA1 ARG 72 HB3 -0.25 -0.02 -0.10 -0.04 1.80 1.39 3kchA1 ARG 72 HG2 -0.06 -0.01 -0.35 -0.04 1.67 1.22 3kchA1 ARG 72 HG3 -0.17 -0.09 -0.51 -0.04 1.67 0.85 3kchA1 ARG 72 HD2 -0.14 0.02 -0.13 -0.04 3.22 2.93 3kchA1 ARG 72 HD3 0.04 0.07 -0.08 -0.04 3.22 3.21 3kchA1 GLU 73 H 0.08 0.55 0.21 -0.55 8.60 8.90 3kchA1 GLU 73 HA 0.16 0.41 1.13 -0.75 4.29 5.23 3kchA1 GLU 73 HB2 0.18 0.01 0.02 -0.04 2.09 2.26 3kchA1 GLU 73 HB3 0.11 -0.04 -0.11 -0.04 1.99 1.90 3kchA1 GLU 73 HG2 0.20 0.13 -0.12 -0.04 2.34 2.51 3kchA1 GLU 73 HG3 0.17 -0.13 -0.18 -0.04 2.34 2.16 3kchA1 ALA 74 H 0.16 0.56 0.35 -0.55 8.40 8.93 3kchA1 ALA 74 HA 0.09 -0.01 0.65 -0.75 4.34 4.32 3kchA1 ALA 74 HB3 -0.21 0.03 0.04 -0.04 1.41 1.23 3kchA1 ASP 75 H 0.17 0.82 0.37 -0.55 8.40 9.21 3kchA1 ASP 75 HA 0.03 0.16 0.76 -0.75 4.63 4.82 3kchA1 ASP 75 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 3kchA1 ASP 75 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 3kchA1 ILE 76 H -0.06 0.52 0.24 -0.55 8.25 8.40 3kchA1 ILE 76 HA -0.10 0.22 0.82 -0.75 4.18 4.37 3kchA1 ILE 76 HB -0.53 -0.05 -0.16 -0.04 1.89 1.11 3kchA1 ILE 76 HG12 -0.16 -0.02 -0.33 -0.04 1.49 0.95 3kchA1 ILE 76 HG13 -0.82 -0.03 -0.27 -0.04 1.21 0.05 3kchA1 ILE 76 HG23 -1.20 -0.00 -0.14 -0.04 0.93 -0.45 3kchA1 ILE 76 HD13 -0.12 0.05 -0.33 -0.04 0.88 0.44 3kchA1 ASN 77 H -0.11 0.75 0.29 -0.55 8.53 8.91 3kchA1 ASN 77 HA -0.06 0.05 0.33 -0.75 4.76 4.32 3kchA1 ASN 77 HB2 -0.05 0.22 -0.14 -0.04 2.88 2.87 3kchA1 ASN 77 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 3kchA1 ASN 77 HD21 0.11 -0.05 -0.01 -0.04 7.03 7.03 3kchA1 ASN 77 HD22 0.04 0.02 -0.06 -0.04 7.74 7.71 3kchA1 TYR 78 H 0.07 0.06 -0.44 -0.55 8.29 7.42 3kchA1 TYR 78 HA -0.04 0.10 0.67 -0.75 4.56 4.54 3kchA1 TYR 78 HB2 -0.05 -0.07 -0.03 -0.04 3.06 2.87 3kchA1 TYR 78 HB3 -0.09 0.02 -0.04 -0.04 2.98 2.83 3kchA1 TYR 78 HD2 -0.06 0.02 -0.15 -0.04 7.15 6.91 3kchA1 TYR 78 HE2 -0.04 0.22 -0.46 -0.04 6.85 6.53 3kchA1 THR 79 H -0.64 0.07 0.19 -0.55 8.28 7.35 3kchA1 THR 79 HA -0.30 0.26 0.80 -0.75 4.39 4.39 3kchA1 THR 79 HB -0.18 -0.00 0.02 -0.04 4.32 4.13 3kchA1 THR 79 HG23 -0.12 0.02 -0.25 -0.04 1.22 0.83 3kchA1 SER 80 H -0.62 0.20 0.24 -0.55 8.46 7.73 3kchA1 SER 80 HA -0.27 0.06 0.49 -0.75 4.49 4.02 3kchA1 SER 80 HB2 -0.07 -0.06 0.13 -0.04 3.95 3.91 3kchA1 SER 80 HB3 -0.15 0.14 -0.21 -0.04 3.93 3.67 3kchA1 GLY 81 H 0.05 0.04 0.18 -0.55 8.43 8.15 3kchA1 GLY 81 HA2 -0.01 0.15 0.43 -0.51 4.01 4.08 3kchA1 GLY 81 HA3 0.08 0.10 0.61 -0.51 4.01 4.29 3kchA1 PHE 82 H 0.35 0.09 0.20 -0.55 8.34 8.43 3kchA1 PHE 82 HA 0.22 -0.05 0.59 -0.75 4.62 4.64 3kchA1 PHE 82 HB2 0.12 0.01 0.11 -0.04 3.15 3.35 3kchA1 PHE 82 HB3 0.14 0.06 0.12 -0.04 3.06 3.34 3kchA1 PHE 82 HD2 0.09 -0.02 0.10 -0.04 7.28 7.41 3kchA1 PHE 82 HE2 0.04 0.01 -0.06 -0.04 7.38 7.34 3kchA1 PHE 82 HZ 0.03 0.11 -0.11 -0.04 7.32 7.31 3kchA1 ARG 83 H 0.34 0.02 0.17 -0.55 8.46 8.44 3kchA1 ARG 83 HA 0.21 0.03 0.53 -0.75 4.34 4.36 3kchA1 ARG 83 HB2 0.23 -0.01 0.11 -0.04 1.90 2.19 3kchA1 ARG 83 HB3 0.10 0.06 0.08 -0.04 1.80 2.00 3kchA1 ARG 83 HG2 -0.28 0.00 0.05 -0.04 1.67 1.41 3kchA1 ARG 83 HG3 0.12 -0.04 0.09 -0.04 1.67 1.81 3kchA1 ARG 83 HD2 0.06 -0.04 0.02 -0.04 3.22 3.21 3kchA1 ARG 83 HD3 0.32 0.01 0.03 -0.04 3.22 3.54 3kchA1 ASN 84 H 0.18 0.04 0.14 -0.55 8.53 8.35 3kchA1 ASN 84 HA 0.12 0.21 0.66 -0.75 4.76 5.00 3kchA1 ASN 84 HB2 0.04 -0.13 0.24 -0.04 2.88 2.99 3kchA1 ASN 84 HB3 0.10 0.11 0.12 -0.04 2.79 3.08 3kchA1 ASN 84 HD21 0.05 0.36 -0.10 -0.04 7.03 7.30 3kchA1 ASN 84 HD22 0.05 0.07 -0.01 -0.04 7.74 7.81 3kchA1 SER 85 H -0.06 0.17 0.14 -0.55 8.46 8.17 3kchA1 SER 85 HA -0.83 0.23 0.79 -0.75 4.49 3.93 3kchA1 SER 85 HB2 -0.43 -0.22 -0.00 -0.04 3.95 3.26 3kchA1 SER 85 HB3 -0.23 0.07 -0.04 -0.04 3.93 3.69 3kchA1 ASP 86 H -0.08 0.10 -0.11 -0.55 8.40 7.77 3kchA1 ASP 86 HA 0.01 0.25 0.87 -0.75 4.63 5.01 3kchA1 ASP 86 HB2 -0.03 0.18 0.21 -0.04 2.71 3.02 3kchA1 ASP 86 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3kchA1 ARG 87 H 0.09 0.64 0.45 -0.55 8.46 9.08 3kchA1 ARG 87 HA 0.01 0.27 1.04 -0.75 4.34 4.91 3kchA1 ARG 87 HB2 -0.11 -0.11 -0.04 -0.04 1.90 1.60 3kchA1 ARG 87 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 3kchA1 ARG 87 HG2 -0.29 -0.09 -0.82 -0.04 1.67 0.43 3kchA1 ARG 87 HG3 -0.72 -0.06 -0.22 -0.04 1.67 0.63 3kchA1 ARG 87 HD2 0.09 -0.06 -0.22 -0.04 3.22 3.00 3kchA1 ARG 87 HD3 -0.01 0.13 -0.10 -0.04 3.22 3.20 3kchA1 ILE 88 H 0.11 0.61 0.29 -0.55 8.25 8.70 3kchA1 ILE 88 HA 0.33 0.23 1.08 -0.75 4.18 5.07 3kchA1 ILE 88 HB 0.15 -0.06 0.02 -0.04 1.89 1.96 3kchA1 ILE 88 HG12 0.27 0.03 -0.14 -0.04 1.49 1.61 3kchA1 ILE 88 HG13 0.32 0.08 0.06 -0.04 1.21 1.63 3kchA1 ILE 88 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 3kchA1 ILE 88 HD13 0.17 -0.03 -0.09 -0.04 0.88 0.89 3kchA1 LEU 89 H 0.29 0.81 0.30 -0.55 8.37 9.21 3kchA1 LEU 89 HA 0.21 0.34 1.04 -0.75 4.35 5.19 3kchA1 LEU 89 HB2 0.08 -0.07 0.01 -0.04 1.64 1.62 3kchA1 LEU 89 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.48 3kchA1 LEU 89 HG -0.48 -0.04 -0.17 -0.04 1.64 0.91 3kchA1 LEU 89 HD13 -0.43 0.03 -0.13 -0.04 0.93 0.35 3kchA1 LEU 89 HD23 0.13 -0.00 -0.49 -0.04 0.89 0.49 3kchA1 TYR 90 H 0.15 0.63 0.27 -0.55 8.29 8.79 3kchA1 TYR 90 HA 0.35 0.36 1.18 -0.75 4.56 5.70 3kchA1 TYR 90 HB2 0.24 0.10 -0.03 -0.04 3.06 3.33 3kchA1 TYR 90 HB3 0.24 -0.06 -0.21 -0.04 2.98 2.91 3kchA1 TYR 90 HD2 0.10 0.06 -0.29 -0.04 7.15 6.97 3kchA1 TYR 90 HE2 0.09 0.01 -0.29 -0.04 6.85 6.62 3kchA1 SER 91 H -0.20 0.46 0.27 -0.55 8.46 8.44 3kchA1 SER 91 HA -0.88 0.36 1.02 -0.75 4.49 4.23 3kchA1 SER 91 HB2 -1.22 -0.02 0.07 -0.04 3.95 2.74 3kchA1 SER 91 HB3 -2.76 0.06 -0.00 -0.04 3.93 1.18 3kchA1 SER 92 H -0.64 0.29 0.32 -0.55 8.46 7.88 3kchA1 SER 92 HA -0.87 0.14 0.48 -0.75 4.49 3.49 3kchA1 SER 92 HB2 -0.35 0.08 0.12 -0.04 3.95 3.75 3kchA1 SER 92 HB3 -0.35 0.03 0.20 -0.04 3.93 3.77 3kchA1 ASP 93 H -0.53 -0.03 -0.28 -0.55 8.40 7.01 3kchA1 ASP 93 HA -0.36 0.33 0.96 -0.75 4.63 4.80 3kchA1 ASP 93 HB2 -0.08 0.05 0.14 -0.04 2.71 2.78 3kchA1 ASP 93 HB3 -0.17 0.05 0.01 -0.04 2.70 2.55 3kchA1 TRP 94 H -0.66 0.43 -0.44 -0.55 7.97 6.76 3kchA1 TRP 94 HA 0.06 0.09 0.19 -0.75 4.62 4.21 3kchA1 TRP 94 HB2 0.02 0.15 -0.12 -0.04 3.23 3.24 3kchA1 TRP 94 HB3 0.06 -0.06 0.05 -0.04 3.23 3.23 3kchA1 TRP 94 HD1 -0.06 -0.01 -0.20 -0.04 7.22 6.91 3kchA1 TRP 94 HE1 -0.21 -0.03 0.00 -0.04 10.20 9.93 3kchA1 TRP 94 HE3 0.12 -0.12 -0.17 -0.04 7.59 7.38 3kchA1 TRP 94 HZ2 0.07 0.02 0.05 -0.04 7.44 7.55 3kchA1 TRP 94 HZ3 0.06 -0.13 -0.20 -0.04 7.13 6.82 3kchA1 TRP 94 HH2 0.16 0.09 -0.20 -0.04 7.19 7.20 3kchA1 LEU 95 H -0.05 -0.04 -0.26 -0.55 8.37 7.47 3kchA1 LEU 95 HA 0.17 0.14 0.75 -0.75 4.35 4.66 3kchA1 LEU 95 HB2 0.13 -0.09 0.04 -0.04 1.64 1.68 3kchA1 LEU 95 HB3 0.47 -0.00 -0.03 -0.04 1.64 2.04 3kchA1 LEU 95 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 3kchA1 LEU 95 HD13 0.18 0.01 -0.06 -0.04 0.93 1.01 3kchA1 LEU 95 HD23 0.13 0.03 -0.02 -0.04 0.89 0.99 3kchA1 ILE 96 H 0.13 0.04 0.17 -0.55 8.25 8.03 3kchA1 ILE 96 HA 0.40 0.39 1.16 -0.75 4.18 5.38 3kchA1 ILE 96 HB 0.10 -0.24 0.13 -0.04 1.89 1.84 3kchA1 ILE 96 HG12 0.19 0.08 -0.14 -0.04 1.49 1.58 3kchA1 ILE 96 HG13 0.14 0.06 -0.04 -0.04 1.21 1.33 3kchA1 ILE 96 HG23 0.21 0.01 -0.11 -0.04 0.93 1.00 3kchA1 ILE 96 HD13 0.34 0.04 -0.28 -0.04 0.88 0.94 3kchA1 TYR 97 H 0.49 0.88 0.38 -0.55 8.29 9.49 3kchA1 TYR 97 HA 0.11 0.13 1.05 -0.75 4.56 5.10 3kchA1 TYR 97 HB2 -0.02 0.00 0.00 -0.04 3.06 3.00 3kchA1 TYR 97 HB3 0.08 0.02 -0.05 -0.04 2.98 2.99 3kchA1 TYR 97 HD2 0.22 -0.02 -0.46 -0.04 7.15 6.85 3kchA1 TYR 97 HE2 0.19 0.02 -0.12 -0.04 6.85 6.90 3kchA1 LYS 98 H 0.14 0.73 0.41 -0.55 8.42 9.14 3kchA1 LYS 98 HA 0.22 0.28 1.18 -0.75 4.32 5.24 3kchA1 LYS 98 HB2 -0.42 0.03 0.12 -0.04 1.87 1.56 3kchA1 LYS 98 HB3 -0.16 -0.03 -0.07 -0.04 1.79 1.49 3kchA1 LYS 98 HG2 -0.23 0.06 -0.04 -0.04 1.46 1.21 3kchA1 LYS 98 HG3 -0.17 -0.08 -0.11 -0.04 1.46 1.06 3kchA1 LYS 98 HD2 -0.52 -0.04 -0.17 -0.04 1.69 0.92 3kchA1 LYS 98 HD3 -1.67 -0.03 -0.07 -0.04 1.68 -0.13 3kchA1 LYS 98 HE2 -0.37 0.02 -0.07 -0.04 2.99 2.52 3kchA1 LYS 98 HE3 -0.24 0.02 -0.08 -0.04 2.99 2.65 3kchA1 THR 99 H 0.11 0.66 0.41 -0.55 8.28 8.92 3kchA1 THR 99 HA -0.14 0.25 0.80 -0.75 4.39 4.54 3kchA1 THR 99 HB -0.53 0.19 0.04 -0.04 4.32 3.98 3kchA1 THR 99 HG23 -0.19 0.02 0.02 -0.04 1.22 1.02 3kchA1 THR 100 H -0.12 0.21 0.16 -0.55 8.28 7.98 3kchA1 THR 100 HA -0.03 0.22 0.98 -0.75 4.39 4.80 3kchA1 THR 100 HB -0.01 0.02 0.18 -0.04 4.32 4.47 3kchA1 THR 100 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 3kchA1 ASP 101 H -0.18 -0.03 0.03 -0.55 8.40 7.67 3kchA1 ASP 101 HA -0.04 0.29 0.92 -0.75 4.63 5.05 3kchA1 ASP 101 HB2 -0.02 0.10 0.17 -0.04 2.71 2.91 3kchA1 ASP 101 HB3 -0.05 0.07 -0.13 -0.04 2.70 2.55 3kchA1 HIS 102 H -0.33 0.44 -0.02 -0.55 8.41 7.96 3kchA1 HIS 102 HA -0.32 0.08 0.28 -0.75 4.63 3.91 3kchA1 HIS 102 HB2 0.00 0.12 -0.35 -0.04 3.26 3.00 3kchA1 HIS 102 HB3 0.11 0.01 0.21 -0.04 3.20 3.50 3kchA1 HIS 102 HD2 0.15 -0.03 -0.03 -0.04 6.97 7.01 3kchA1 HIS 102 HE1 0.04 0.02 -0.16 -0.04 7.75 7.60 3kchA1 TYR 103 H -0.37 -0.01 -0.13 -0.55 8.29 7.23 3kchA1 TYR 103 HA -0.48 0.00 0.15 -0.75 4.56 3.47 3kchA1 TYR 103 HB2 0.14 0.28 -0.03 -0.04 3.06 3.41 3kchA1 TYR 103 HB3 0.29 -0.07 0.04 -0.04 2.98 3.20 3kchA1 TYR 103 HD2 -0.04 0.12 -0.23 -0.04 7.15 6.96 3kchA1 TYR 103 HE2 0.08 0.02 -0.12 -0.04 6.85 6.79 3kchA1 GLN 104 H -0.12 0.06 -0.63 -0.55 8.47 7.23 3kchA1 GLN 104 HA -0.01 0.14 0.64 -0.75 4.36 4.38 3kchA1 GLN 104 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 3kchA1 GLN 104 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 3kchA1 GLN 104 HG2 0.04 -0.03 0.00 -0.04 2.40 2.37 3kchA1 GLN 104 HG3 0.06 0.19 -0.03 -0.04 2.39 2.56 3kchA1 GLN 104 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 3kchA1 GLN 104 HE22 0.03 0.37 0.14 -0.04 7.69 8.19 3kchA1 THR 105 H -0.29 -0.02 0.02 -0.55 8.28 7.45 3kchA1 THR 105 HA -0.15 0.31 0.93 -0.75 4.39 4.72 3kchA1 THR 105 HB -0.05 0.08 0.06 -0.04 4.32 4.37 3kchA1 THR 105 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.94 3kchA1 PHE 106 H 0.08 0.29 0.13 -0.55 8.34 8.29 3kchA1 PHE 106 HA 0.00 0.34 1.03 -0.75 4.62 5.24 3kchA1 PHE 106 HB2 -0.08 0.05 -0.06 -0.04 3.15 3.01 3kchA1 PHE 106 HB3 0.01 -0.02 -0.11 -0.04 3.06 2.90 3kchA1 PHE 106 HD2 -0.08 0.05 -0.30 -0.04 7.28 6.91 3kchA1 PHE 106 HE2 -0.10 0.01 -0.20 -0.04 7.38 7.05 3kchA1 PHE 106 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.16 3kchA1 THR 107 H 0.16 0.51 0.36 -0.55 8.28 8.76 3kchA1 THR 107 HA 0.19 0.19 0.67 -0.75 4.39 4.69 3kchA1 THR 107 HB 0.01 0.06 0.11 -0.04 4.32 4.46 3kchA1 THR 107 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 3kchA1 LYS 108 H -0.02 0.17 0.16 -0.55 8.42 8.18 3kchA1 LYS 108 HA -0.86 0.08 0.63 -0.75 4.32 3.42 3kchA1 LYS 108 HB2 -0.33 0.02 0.12 -0.04 1.87 1.64 3kchA1 LYS 108 HB3 -0.14 0.03 0.14 -0.04 1.79 1.78 3kchA1 LYS 108 HG2 -0.19 -0.01 -0.18 -0.04 1.46 1.04 3kchA1 LYS 108 HG3 -0.49 -0.04 0.08 -0.04 1.46 0.96 3kchA1 LYS 108 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3kchA1 LYS 108 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.60 3kchA1 LYS 108 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 3kchA1 LYS 108 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 3kchA1 ILE 109 H -0.19 0.58 0.45 -0.55 8.25 8.53 3kchA1 ILE 109 HA -0.07 0.23 0.88 -0.75 4.18 4.47 3kchA1 ILE 109 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 3kchA1 ILE 109 HG12 0.02 -0.04 -0.29 -0.04 1.49 1.14 3kchA1 ILE 109 HG13 0.04 0.02 -0.21 -0.04 1.21 1.03 3kchA1 ILE 109 HG23 -0.12 0.00 -0.21 -0.04 0.93 0.56 3kchA1 ILE 109 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 3kchA1 ARG 110 H -0.07 0.22 0.24 -0.55 8.46 8.30 3kchA1 ARG 110 HA -0.01 0.23 0.28 -0.75 4.34 4.09 3kchA1 ARG 110 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 3kchA1 ARG 110 HB3 0.04 0.09 0.11 -0.04 1.80 2.00 3kchA1 ARG 110 HG2 0.03 -0.07 -0.55 -0.04 1.67 1.05 3kchA1 ARG 110 HG3 0.04 -0.00 -0.13 -0.04 1.67 1.54 3kchA1 ARG 110 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 3kchA1 ARG 110 HD3 0.00 0.16 0.18 -0.04 3.22 3.53