============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -29.784 23.335 10.659 -99.200 -91.000 PHE 26 1.000 -18.438 10.741 9.334 -99.200 -91.000 TYR 31 0.840 -10.755 21.590 13.670 -99.200 -91.000 HIS 44 0.900 -20.920 8.761 5.225 -99.200 -91.000 PHE 56 1.000 -23.117 19.571 8.861 -99.200 -91.000 TYR 57 0.840 -21.461 26.286 4.335 -99.200 -91.000 HIS 80 0.900 -15.780 7.629 0.870 -99.200 -91.000 TYR 82 0.840 -15.813 6.664 -9.090 -99.200 -91.000 HIS 88 0.900 -12.213 14.076 10.333 -99.200 -91.000 PHE 91 1.000 -19.109 18.120 13.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6kA20 MET 1 HA -0.34 -0.02 0.15 -0.75 4.52 3.56 1d6kA20 MET 1 HB2 -0.10 0.06 0.04 -0.04 2.15 2.11 1d6kA20 MET 1 HB3 -0.10 -0.02 0.03 -0.04 2.03 1.91 1d6kA20 MET 1 HG2 -0.03 -0.02 -0.02 -0.04 2.63 2.51 1d6kA20 MET 1 HG3 -0.01 -0.06 -0.06 -0.04 2.56 2.38 1d6kA20 MET 1 HE3 0.08 -0.02 -0.04 -0.04 2.10 2.09 1d6kA20 PHE 2 H -0.27 0.11 0.06 -0.55 8.34 7.69 1d6kA20 PHE 2 HA 0.05 -0.01 0.28 -0.75 4.62 4.19 1d6kA20 PHE 2 HB2 -0.04 0.16 0.28 -0.04 3.15 3.52 1d6kA20 PHE 2 HB3 0.09 -0.08 0.10 -0.04 3.06 3.13 1d6kA20 PHE 2 HD2 0.02 0.15 -0.15 -0.04 7.28 7.26 1d6kA20 PHE 2 HE2 -0.00 -0.06 -0.09 -0.04 7.38 7.19 1d6kA20 PHE 2 HZ -0.01 -0.08 -0.04 -0.04 7.32 7.15 1d6kA20 THR 3 H 0.03 0.15 -0.26 -0.55 8.28 7.65 1d6kA20 THR 3 HA -0.00 -0.00 0.73 -0.75 4.39 4.36 1d6kA20 THR 3 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1d6kA20 THR 3 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 1d6kA20 ILE 4 H -0.03 0.56 -0.11 -0.55 8.25 8.12 1d6kA20 ILE 4 HA 0.07 0.15 0.79 -0.75 4.18 4.43 1d6kA20 ILE 4 HB -0.03 -0.05 -0.01 -0.04 1.89 1.76 1d6kA20 ILE 4 HG12 -0.10 0.01 -0.26 -0.04 1.49 1.10 1d6kA20 ILE 4 HG13 -0.08 -0.01 -0.17 -0.04 1.21 0.91 1d6kA20 ILE 4 HG23 0.21 -0.00 -0.13 -0.04 0.93 0.98 1d6kA20 ILE 4 HD13 0.19 0.00 -0.54 -0.04 0.88 0.50 1d6kA20 ASN 5 H 0.03 0.24 -0.06 -0.55 8.53 8.19 1d6kA20 ASN 5 HA -0.00 -0.13 0.48 -0.75 4.76 4.36 1d6kA20 ASN 5 HB2 0.02 -0.02 0.18 -0.04 2.88 3.03 1d6kA20 ASN 5 HB3 0.01 0.09 0.15 -0.04 2.79 3.00 1d6kA20 ASN 5 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 1d6kA20 ASN 5 HD22 0.00 0.05 -0.06 -0.04 7.74 7.68 1d6kA20 ALA 6 H -0.00 0.05 -0.08 -0.55 8.40 7.82 1d6kA20 ALA 6 HA 0.02 0.26 0.88 -0.75 4.34 4.74 1d6kA20 ALA 6 HB3 0.01 -0.02 -0.21 -0.04 1.41 1.15 1d6kA20 GLU 7 H 0.01 0.37 0.26 -0.55 8.60 8.69 1d6kA20 GLU 7 HA 0.00 -0.08 0.34 -0.75 4.29 3.80 1d6kA20 GLU 7 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1d6kA20 GLU 7 HB3 0.01 0.10 0.14 -0.04 1.99 2.20 1d6kA20 GLU 7 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1d6kA20 GLU 7 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 1d6kA20 VAL 8 H 0.00 0.15 0.09 -0.55 8.24 7.93 1d6kA20 VAL 8 HA 0.01 0.18 0.70 -0.75 4.13 4.27 1d6kA20 VAL 8 HB 0.01 0.06 0.02 -0.04 2.12 2.17 1d6kA20 VAL 8 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1d6kA20 VAL 8 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1d6kA20 ARG 9 H 0.01 0.78 0.34 -0.55 8.46 9.04 1d6kA20 ARG 9 HA 0.01 0.10 0.70 -0.75 4.34 4.40 1d6kA20 ARG 9 HB2 0.00 -0.19 0.01 -0.04 1.90 1.67 1d6kA20 ARG 9 HB3 0.00 0.12 -0.14 -0.04 1.80 1.73 1d6kA20 ARG 9 HG2 -0.00 -0.04 -0.45 -0.04 1.67 1.14 1d6kA20 ARG 9 HG3 0.01 -0.00 -0.31 -0.04 1.67 1.32 1d6kA20 ARG 9 HD2 -0.01 -0.10 -0.20 -0.04 3.22 2.87 1d6kA20 ARG 9 HD3 -0.02 0.04 -0.26 -0.04 3.22 2.94 1d6kA20 LYS 10 H 0.01 0.04 0.17 -0.55 8.42 8.09 1d6kA20 LYS 10 HA 0.01 0.17 0.55 -0.75 4.32 4.30 1d6kA20 LYS 10 HB2 0.01 0.02 0.04 -0.04 1.87 1.89 1d6kA20 LYS 10 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 1d6kA20 LYS 10 HG2 0.01 0.06 -0.29 -0.04 1.46 1.20 1d6kA20 LYS 10 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 1d6kA20 LYS 10 HD2 0.01 0.05 0.07 -0.04 1.69 1.79 1d6kA20 LYS 10 HD3 0.01 -0.06 0.13 -0.04 1.68 1.73 1d6kA20 LYS 10 HE2 0.02 0.07 0.36 -0.04 2.99 3.39 1d6kA20 LYS 10 HE3 0.02 -0.00 0.20 -0.04 2.99 3.17 1d6kA20 GLU 11 H 0.01 -0.02 0.13 -0.55 8.60 8.16 1d6kA20 GLU 11 HA 0.00 0.17 0.33 -0.75 4.29 4.04 1d6kA20 GLU 11 HB2 0.01 -0.08 -0.12 -0.04 2.09 1.86 1d6kA20 GLU 11 HB3 0.01 0.08 0.06 -0.04 1.99 2.09 1d6kA20 GLU 11 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1d6kA20 GLU 11 HG3 0.01 0.13 -0.04 -0.04 2.34 2.40 1d6kA20 GLN 12 H 0.00 0.30 -0.93 -0.55 8.47 7.30 1d6kA20 GLN 12 HA -0.00 -0.02 0.07 -0.75 4.36 3.65 1d6kA20 GLN 12 HB2 -0.01 0.10 -0.07 -0.04 2.15 2.13 1d6kA20 GLN 12 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.99 1d6kA20 GLN 12 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1d6kA20 GLN 12 HG3 -0.00 0.06 0.00 -0.04 2.39 2.41 1d6kA20 GLN 12 HE21 0.00 -0.09 -0.22 -0.04 6.97 6.62 1d6kA20 GLN 12 HE22 0.01 0.17 -0.34 -0.04 7.69 7.50 1d6kA20 GLY 13 H -0.00 0.14 -0.05 -0.55 8.43 7.97 1d6kA20 GLY 13 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 1d6kA20 GLY 13 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 1d6kA20 LYS 14 H 0.00 -0.13 0.09 -0.55 8.42 7.83 1d6kA20 LYS 14 HA 0.00 0.15 0.16 -0.75 4.32 3.88 1d6kA20 LYS 14 HB2 0.00 0.23 0.29 -0.04 1.87 2.35 1d6kA20 LYS 14 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1d6kA20 LYS 14 HG2 0.01 0.03 0.07 -0.04 1.46 1.52 1d6kA20 LYS 14 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1d6kA20 LYS 14 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1d6kA20 LYS 14 HD3 0.01 -0.14 0.13 -0.04 1.68 1.64 1d6kA20 LYS 14 HE2 0.00 -0.02 0.06 -0.04 2.99 3.00 1d6kA20 LYS 14 HE3 0.00 0.20 0.20 -0.04 2.99 3.34 1d6kA20 GLY 15 H 0.00 -0.02 0.18 -0.55 8.43 8.05 1d6kA20 GLY 15 HA2 0.01 0.11 0.39 -0.51 4.01 4.00 1d6kA20 GLY 15 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1d6kA20 ALA 16 H 0.01 0.40 -0.29 -0.55 8.40 7.96 1d6kA20 ALA 16 HA 0.01 0.09 0.51 -0.75 4.34 4.20 1d6kA20 ALA 16 HB3 0.00 -0.00 -0.21 -0.04 1.41 1.16 1d6kA20 SER 17 H 0.01 0.25 -0.13 -0.55 8.46 8.04 1d6kA20 SER 17 HA 0.03 0.03 0.18 -0.75 4.49 3.98 1d6kA20 SER 17 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1d6kA20 SER 17 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1d6kA20 ARG 18 H 0.02 0.16 -0.70 -0.55 8.46 7.38 1d6kA20 ARG 18 HA 0.03 0.11 0.63 -0.75 4.34 4.35 1d6kA20 ARG 18 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.87 1d6kA20 ARG 18 HB3 0.02 0.03 0.05 -0.04 1.80 1.85 1d6kA20 ARG 18 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 1d6kA20 ARG 18 HG3 0.02 0.03 0.01 -0.04 1.67 1.68 1d6kA20 ARG 18 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1d6kA20 ARG 18 HD3 0.01 -0.05 0.07 -0.04 3.22 3.21 1d6kA20 ARG 19 H 0.02 0.28 -0.09 -0.55 8.46 8.12 1d6kA20 ARG 19 HA 0.02 0.07 0.28 -0.75 4.34 3.95 1d6kA20 ARG 19 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1d6kA20 ARG 19 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 1d6kA20 ARG 19 HG2 0.02 0.13 0.36 -0.04 1.67 2.13 1d6kA20 ARG 19 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 1d6kA20 ARG 19 HD2 0.01 0.05 0.04 -0.04 3.22 3.27 1d6kA20 ARG 19 HD3 0.01 -0.15 -0.00 -0.04 3.22 3.03 1d6kA20 LEU 20 H 0.03 0.51 -0.10 -0.55 8.37 8.26 1d6kA20 LEU 20 HA 0.05 -0.00 0.29 -0.75 4.35 3.94 1d6kA20 LEU 20 HB2 0.04 0.08 -0.10 -0.04 1.64 1.63 1d6kA20 LEU 20 HB3 0.07 0.05 -0.52 -0.04 1.64 1.20 1d6kA20 LEU 20 HG 0.02 -0.01 -0.14 -0.04 1.64 1.46 1d6kA20 LEU 20 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1d6kA20 LEU 20 HD23 -0.05 -0.05 -0.33 -0.04 0.89 0.41 1d6kA20 ARG 21 H 0.07 0.33 -0.21 -0.55 8.46 8.10 1d6kA20 ARG 21 HA 0.11 0.12 0.44 -0.75 4.34 4.26 1d6kA20 ARG 21 HB2 0.09 -0.06 0.16 -0.04 1.90 2.05 1d6kA20 ARG 21 HB3 0.10 0.04 0.20 -0.04 1.80 2.10 1d6kA20 ARG 21 HG2 0.06 0.00 0.12 -0.04 1.67 1.81 1d6kA20 ARG 21 HG3 0.05 0.10 0.17 -0.04 1.67 1.95 1d6kA20 ARG 21 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.13 1d6kA20 ARG 21 HD3 0.05 -0.01 -0.27 -0.04 3.22 2.95 1d6kA20 ALA 22 H 0.05 0.39 -0.53 -0.55 8.40 7.76 1d6kA20 ALA 22 HA 0.03 0.02 0.50 -0.75 4.34 4.14 1d6kA20 ALA 22 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1d6kA20 ALA 23 H 0.05 0.43 -0.32 -0.55 8.40 8.02 1d6kA20 ALA 23 HA 0.03 0.13 0.78 -0.75 4.34 4.52 1d6kA20 ALA 23 HB3 0.04 -0.03 0.08 -0.04 1.41 1.46 1d6kA20 ASN 24 H 0.06 0.31 -0.13 -0.55 8.53 8.23 1d6kA20 ASN 24 HA 0.06 0.07 0.35 -0.75 4.76 4.49 1d6kA20 ASN 24 HB2 0.03 0.09 -0.43 -0.04 2.88 2.53 1d6kA20 ASN 24 HB3 0.04 -0.14 0.20 -0.04 2.79 2.84 1d6kA20 ASN 24 HD21 0.02 0.02 -0.13 -0.04 7.03 6.90 1d6kA20 ASN 24 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 1d6kA20 LYS 25 H 0.11 0.38 -0.37 -0.55 8.42 7.98 1d6kA20 LYS 25 HA 0.25 -0.16 0.85 -0.75 4.32 4.51 1d6kA20 LYS 25 HB2 0.07 -0.02 -0.01 -0.04 1.87 1.88 1d6kA20 LYS 25 HB3 0.07 0.04 -0.01 -0.04 1.79 1.85 1d6kA20 LYS 25 HG2 0.11 -0.13 -0.16 -0.04 1.46 1.23 1d6kA20 LYS 25 HG3 0.07 0.16 -0.11 -0.04 1.46 1.54 1d6kA20 LYS 25 HD2 0.04 0.01 -0.16 -0.04 1.69 1.54 1d6kA20 LYS 25 HD3 0.05 -0.05 -0.41 -0.04 1.68 1.23 1d6kA20 LYS 25 HE2 0.04 0.05 -0.12 -0.04 2.99 2.92 1d6kA20 LYS 25 HE3 0.07 -0.13 -0.18 -0.04 2.99 2.71 1d6kA20 PHE 26 H 0.07 0.59 0.24 -0.55 8.34 8.68 1d6kA20 PHE 26 HA 0.08 0.05 0.34 -0.75 4.62 4.34 1d6kA20 PHE 26 HB2 0.09 0.11 0.05 -0.04 3.15 3.35 1d6kA20 PHE 26 HB3 0.16 0.04 -0.27 -0.04 3.06 2.94 1d6kA20 PHE 26 HD2 0.04 0.03 -0.33 -0.04 7.28 6.98 1d6kA20 PHE 26 HE2 -0.06 -0.11 -0.31 -0.04 7.38 6.86 1d6kA20 PHE 26 HZ -0.06 -0.07 -0.21 -0.04 7.32 6.95 1d6kA20 PRO 27 HA -0.22 0.05 0.54 -0.51 4.44 4.30 1d6kA20 PRO 27 HB2 0.03 0.06 -0.02 -0.04 2.28 2.30 1d6kA20 PRO 27 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.89 1d6kA20 PRO 27 HG2 0.09 0.13 0.12 -0.04 2.03 2.33 1d6kA20 PRO 27 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1d6kA20 PRO 27 HD2 0.13 0.22 0.22 -0.04 3.68 4.21 1d6kA20 PRO 27 HD3 0.01 0.04 0.03 -0.04 3.65 3.68 1d6kA20 ALA 28 H -0.12 0.39 0.39 -0.55 8.40 8.51 1d6kA20 ALA 28 HA -0.36 0.16 0.61 -0.75 4.34 3.99 1d6kA20 ALA 28 HB3 -0.20 0.00 0.07 -0.04 1.41 1.24 1d6kA20 ILE 29 H -0.26 0.47 0.42 -0.55 8.25 8.34 1d6kA20 ILE 29 HA 0.08 0.14 0.70 -0.75 4.18 4.34 1d6kA20 ILE 29 HB 0.18 0.07 -0.10 -0.04 1.89 2.00 1d6kA20 ILE 29 HG12 0.22 0.04 -0.07 -0.04 1.49 1.64 1d6kA20 ILE 29 HG13 0.19 -0.06 -0.23 -0.04 1.21 1.08 1d6kA20 ILE 29 HG23 0.06 0.02 -0.01 -0.04 0.93 0.95 1d6kA20 ILE 29 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.72 1d6kA20 ILE 30 H 0.09 0.11 -0.04 -0.55 8.25 7.86 1d6kA20 ILE 30 HA 0.09 0.25 0.91 -0.75 4.18 4.68 1d6kA20 ILE 30 HB 0.07 0.10 0.21 -0.04 1.89 2.24 1d6kA20 ILE 30 HG12 0.18 0.01 -0.09 -0.04 1.49 1.56 1d6kA20 ILE 30 HG13 0.25 -0.07 -0.42 -0.04 1.21 0.93 1d6kA20 ILE 30 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1d6kA20 ILE 30 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1d6kA20 TYR 31 H -0.05 0.50 0.19 -0.55 8.29 8.37 1d6kA20 TYR 31 HA 0.03 0.10 0.84 -0.75 4.56 4.78 1d6kA20 TYR 31 HB2 0.02 -0.17 0.21 -0.04 3.06 3.08 1d6kA20 TYR 31 HB3 0.03 -0.00 0.07 -0.04 2.98 3.04 1d6kA20 TYR 31 HD2 0.03 -0.02 -0.12 -0.04 7.15 7.00 1d6kA20 TYR 31 HE2 0.03 0.05 -0.09 -0.04 6.85 6.79 1d6kA20 GLY 32 H 0.15 -0.06 0.19 -0.55 8.43 8.17 1d6kA20 GLY 32 HA2 0.13 0.10 0.38 -0.51 4.01 4.12 1d6kA20 GLY 32 HA3 0.09 0.13 0.48 -0.51 4.01 4.21 1d6kA20 GLY 33 H 0.04 -0.19 0.17 -0.55 8.43 7.90 1d6kA20 GLY 33 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 1d6kA20 GLY 33 HA3 -0.00 0.11 0.37 -0.51 4.01 3.98 1d6kA20 LYS 34 H 0.02 -0.18 0.02 -0.55 8.42 7.72 1d6kA20 LYS 34 HA 0.01 0.15 0.37 -0.75 4.32 4.10 1d6kA20 LYS 34 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 1d6kA20 LYS 34 HB3 0.01 0.01 -0.02 -0.04 1.79 1.76 1d6kA20 LYS 34 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 1d6kA20 LYS 34 HG3 0.01 0.05 0.26 -0.04 1.46 1.74 1d6kA20 LYS 34 HD2 0.02 0.12 -0.32 -0.04 1.69 1.47 1d6kA20 LYS 34 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1d6kA20 LYS 34 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 1d6kA20 LYS 34 HE3 0.01 0.09 0.15 -0.04 2.99 3.20 1d6kA20 GLU 35 H 0.02 0.11 0.12 -0.55 8.60 8.30 1d6kA20 GLU 35 HA 0.01 0.19 0.74 -0.75 4.29 4.49 1d6kA20 GLU 35 HB2 0.02 0.10 0.06 -0.04 2.09 2.24 1d6kA20 GLU 35 HB3 0.01 0.02 0.17 -0.04 1.99 2.15 1d6kA20 GLU 35 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 1d6kA20 GLU 35 HG3 0.01 -0.08 -0.13 -0.04 2.34 2.10 1d6kA20 ALA 36 H 0.02 -0.18 -0.06 -0.55 8.40 7.64 1d6kA20 ALA 36 HA 0.02 -0.07 0.34 -0.75 4.34 3.88 1d6kA20 ALA 36 HB3 0.02 0.04 0.19 -0.04 1.41 1.62 1d6kA20 PRO 37 HA 0.08 0.24 0.49 -0.51 4.44 4.75 1d6kA20 PRO 37 HB2 0.14 -0.11 -0.08 -0.04 2.28 2.19 1d6kA20 PRO 37 HB3 0.14 -0.17 0.12 -0.04 2.02 2.07 1d6kA20 PRO 37 HG2 0.07 0.05 -0.06 -0.04 2.03 2.05 1d6kA20 PRO 37 HG3 0.08 0.02 0.05 -0.04 2.03 2.13 1d6kA20 PRO 37 HD2 0.03 0.16 0.18 -0.04 3.68 4.02 1d6kA20 PRO 37 HD3 0.03 0.03 0.21 -0.04 3.65 3.88 1d6kA20 LEU 38 H 0.09 0.17 0.09 -0.55 8.37 8.17 1d6kA20 LEU 38 HA 0.04 0.14 0.85 -0.75 4.35 4.62 1d6kA20 LEU 38 HB2 0.03 0.12 -0.20 -0.04 1.64 1.55 1d6kA20 LEU 38 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 1d6kA20 LEU 38 HG 0.03 0.08 -0.17 -0.04 1.64 1.53 1d6kA20 LEU 38 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1d6kA20 LEU 38 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1d6kA20 ALA 39 H 0.04 0.21 0.19 -0.55 8.40 8.29 1d6kA20 ALA 39 HA 0.06 0.13 0.80 -0.75 4.34 4.57 1d6kA20 ALA 39 HB3 0.03 0.05 0.15 -0.04 1.41 1.61 1d6kA20 ILE 40 H 0.03 0.38 0.16 -0.55 8.25 8.28 1d6kA20 ILE 40 HA 0.01 0.17 0.92 -0.75 4.18 4.52 1d6kA20 ILE 40 HB 0.02 -0.05 -0.14 -0.04 1.89 1.68 1d6kA20 ILE 40 HG12 0.09 -0.02 -0.23 -0.04 1.49 1.30 1d6kA20 ILE 40 HG13 0.07 0.03 -0.19 -0.04 1.21 1.08 1d6kA20 ILE 40 HG23 0.02 0.02 -0.38 -0.04 0.93 0.55 1d6kA20 ILE 40 HD13 0.21 0.05 -0.27 -0.04 0.88 0.83 1d6kA20 GLU 41 H -0.01 0.73 0.25 -0.55 8.60 9.03 1d6kA20 GLU 41 HA -0.08 0.10 0.75 -0.75 4.29 4.30 1d6kA20 GLU 41 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.96 1d6kA20 GLU 41 HB3 -0.00 0.07 0.10 -0.04 1.99 2.12 1d6kA20 GLU 41 HG2 0.01 0.00 -0.19 -0.04 2.34 2.12 1d6kA20 GLU 41 HG3 0.00 0.04 -0.21 -0.04 2.34 2.12 1d6kA20 LEU 42 H -0.14 0.45 0.19 -0.55 8.37 8.32 1d6kA20 LEU 42 HA 0.05 0.23 0.81 -0.75 4.35 4.69 1d6kA20 LEU 42 HB2 0.12 -0.01 -0.06 -0.04 1.64 1.66 1d6kA20 LEU 42 HB3 0.07 -0.03 -0.27 -0.04 1.64 1.36 1d6kA20 LEU 42 HG 0.30 0.05 -0.45 -0.04 1.64 1.50 1d6kA20 LEU 42 HD13 0.38 -0.01 -0.15 -0.04 0.93 1.11 1d6kA20 LEU 42 HD23 -0.19 0.03 -0.16 -0.04 0.89 0.53 1d6kA20 ASP 43 H 0.13 0.23 0.12 -0.55 8.40 8.33 1d6kA20 ASP 43 HA 0.19 0.13 0.56 -0.75 4.63 4.76 1d6kA20 ASP 43 HB2 0.10 0.12 0.15 -0.04 2.71 3.04 1d6kA20 ASP 43 HB3 0.13 -0.19 0.07 -0.04 2.70 2.66 1d6kA20 HIS 44 H 0.34 0.45 0.36 -0.55 8.41 9.01 1d6kA20 HIS 44 HA -0.04 0.08 0.43 -0.75 4.63 4.35 1d6kA20 HIS 44 HB2 0.18 0.07 -0.07 -0.04 3.26 3.40 1d6kA20 HIS 44 HB3 0.03 0.11 0.15 -0.04 3.20 3.44 1d6kA20 HIS 44 HD2 -0.06 0.10 -0.05 -0.04 6.97 6.91 1d6kA20 HIS 44 HE1 -0.22 0.02 0.02 -0.04 7.75 7.52 1d6kA20 ASP 45 H 0.13 0.21 0.01 -0.55 8.40 8.20 1d6kA20 ASP 45 HA 0.04 0.10 0.27 -0.75 4.63 4.29 1d6kA20 ASP 45 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 1d6kA20 ASP 45 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1d6kA20 LYS 46 H 0.11 -0.02 -0.43 -0.55 8.42 7.53 1d6kA20 LYS 46 HA 0.07 0.11 0.52 -0.75 4.32 4.26 1d6kA20 LYS 46 HB2 0.09 -0.00 0.08 -0.04 1.87 2.00 1d6kA20 LYS 46 HB3 0.13 0.04 0.11 -0.04 1.79 2.03 1d6kA20 LYS 46 HG2 0.13 0.00 -0.23 -0.04 1.46 1.33 1d6kA20 LYS 46 HG3 0.08 0.03 0.00 -0.04 1.46 1.53 1d6kA20 LYS 46 HD2 0.11 -0.04 0.01 -0.04 1.69 1.74 1d6kA20 LYS 46 HD3 0.09 0.14 0.11 -0.04 1.68 1.99 1d6kA20 LYS 46 HE2 0.05 0.05 0.06 -0.04 2.99 3.12 1d6kA20 LYS 46 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 1d6kA20 VAL 47 H 0.17 0.49 -0.05 -0.55 8.24 8.30 1d6kA20 VAL 47 HA 0.15 -0.01 0.08 -0.75 4.13 3.59 1d6kA20 VAL 47 HB 0.32 0.07 0.04 -0.04 2.12 2.50 1d6kA20 VAL 47 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1d6kA20 VAL 47 HG23 0.40 -0.02 -0.04 -0.04 0.95 1.25 1d6kA20 MET 48 H 0.01 0.55 -0.44 -0.55 8.47 8.05 1d6kA20 MET 48 HA -0.13 0.00 0.44 -0.75 4.52 4.08 1d6kA20 MET 48 HB2 0.15 -0.01 0.03 -0.04 2.15 2.28 1d6kA20 MET 48 HB3 0.04 0.10 0.10 -0.04 2.03 2.23 1d6kA20 MET 48 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.49 1d6kA20 MET 48 HG3 -0.03 0.01 -0.21 -0.04 2.56 2.28 1d6kA20 MET 48 HE3 -0.06 0.02 -0.02 -0.04 2.10 1.99 1d6kA20 ASN 49 H -0.00 0.49 -0.02 -0.55 8.53 8.45 1d6kA20 ASN 49 HA -0.03 0.01 0.40 -0.75 4.76 4.39 1d6kA20 ASN 49 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1d6kA20 ASN 49 HB3 0.03 0.15 0.14 -0.04 2.79 3.07 1d6kA20 ASN 49 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1d6kA20 ASN 49 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 1d6kA20 MET 50 H -0.07 0.19 -0.62 -0.55 8.47 7.42 1d6kA20 MET 50 HA 0.11 0.08 0.44 -0.75 4.52 4.40 1d6kA20 MET 50 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1d6kA20 MET 50 HB3 0.53 0.01 -0.02 -0.04 2.03 2.51 1d6kA20 MET 50 HG2 0.10 0.27 -0.35 -0.04 2.63 2.61 1d6kA20 MET 50 HG3 0.24 -0.07 -0.27 -0.04 2.56 2.42 1d6kA20 MET 50 HE3 0.15 -0.05 -0.16 -0.04 2.10 2.00 1d6kA20 GLN 51 H -0.98 0.59 0.17 -0.55 8.47 7.71 1d6kA20 GLN 51 HA -1.01 -0.03 0.43 -0.75 4.36 2.99 1d6kA20 GLN 51 HB2 -0.91 -0.10 0.09 -0.04 2.15 1.19 1d6kA20 GLN 51 HB3 -0.70 0.18 0.13 -0.04 2.02 1.59 1d6kA20 GLN 51 HG2 -0.16 -0.05 -0.03 -0.04 2.40 2.12 1d6kA20 GLN 51 HG3 -0.20 -0.09 -0.05 -0.04 2.39 2.00 1d6kA20 GLN 51 HE21 -0.27 0.09 0.10 -0.04 6.97 6.84 1d6kA20 GLN 51 HE22 -0.14 0.04 0.00 -0.04 7.69 7.55 1d6kA20 ALA 52 H -0.22 0.22 -0.80 -0.55 8.40 7.05 1d6kA20 ALA 52 HA -0.07 0.01 0.45 -0.75 4.34 3.97 1d6kA20 ALA 52 HB3 -0.06 0.00 0.06 -0.04 1.41 1.38 1d6kA20 LYS 53 H -0.06 0.58 -0.21 -0.55 8.42 8.18 1d6kA20 LYS 53 HA 0.00 0.16 0.64 -0.75 4.32 4.37 1d6kA20 LYS 53 HB2 0.01 -0.16 0.18 -0.04 1.87 1.87 1d6kA20 LYS 53 HB3 0.03 0.12 0.03 -0.04 1.79 1.92 1d6kA20 LYS 53 HG2 0.03 -0.16 -0.06 -0.04 1.46 1.22 1d6kA20 LYS 53 HG3 0.11 -0.06 0.00 -0.04 1.46 1.47 1d6kA20 LYS 53 HD2 0.04 0.18 0.11 -0.04 1.69 1.99 1d6kA20 LYS 53 HD3 0.19 -0.07 0.10 -0.04 1.68 1.86 1d6kA20 LYS 53 HE2 0.17 -0.09 0.01 -0.04 2.99 3.03 1d6kA20 LYS 53 HE3 0.07 -0.03 0.00 -0.04 2.99 2.99 1d6kA20 ALA 54 H -0.04 0.20 0.15 -0.55 8.40 8.16 1d6kA20 ALA 54 HA -0.34 0.16 0.47 -0.75 4.34 3.87 1d6kA20 ALA 54 HB3 -0.19 0.03 0.11 -0.04 1.41 1.32 1d6kA20 GLU 55 H -0.13 0.09 -0.18 -0.55 8.60 7.84 1d6kA20 GLU 55 HA -0.27 0.05 0.40 -0.75 4.29 3.72 1d6kA20 GLU 55 HB2 -0.06 0.08 -0.05 -0.04 2.09 2.02 1d6kA20 GLU 55 HB3 -0.10 0.05 0.07 -0.04 1.99 1.97 1d6kA20 GLU 55 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1d6kA20 GLU 55 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.27 1d6kA20 PHE 56 H -0.08 0.35 -0.55 -0.55 8.34 7.50 1d6kA20 PHE 56 HA -0.45 0.16 0.45 -0.75 4.62 4.02 1d6kA20 PHE 56 HB2 -0.09 0.21 -0.11 -0.04 3.15 3.12 1d6kA20 PHE 56 HB3 -0.02 0.07 0.13 -0.04 3.06 3.20 1d6kA20 PHE 56 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 1d6kA20 PHE 56 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.36 1d6kA20 PHE 56 HZ 0.38 -0.04 -0.07 -0.04 7.32 7.55 1d6kA20 TYR 57 H 0.07 0.18 -0.00 -0.55 8.29 7.99 1d6kA20 TYR 57 HA -0.03 -0.05 0.61 -0.75 4.56 4.35 1d6kA20 TYR 57 HB2 0.05 0.16 0.08 -0.04 3.06 3.32 1d6kA20 TYR 57 HB3 0.17 -0.07 0.08 -0.04 2.98 3.12 1d6kA20 TYR 57 HD2 0.03 0.05 -0.14 -0.04 7.15 7.05 1d6kA20 TYR 57 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1d6kA20 SER 58 H -0.47 0.29 -0.16 -0.55 8.46 7.58 1d6kA20 SER 58 HA -0.04 0.05 0.52 -0.75 4.49 4.27 1d6kA20 SER 58 HB2 -0.42 -0.01 0.05 -0.04 3.95 3.53 1d6kA20 SER 58 HB3 -0.30 -0.06 0.08 -0.04 3.93 3.61 1d6kA20 GLU 59 H -0.33 0.42 -0.21 -0.55 8.60 7.94 1d6kA20 GLU 59 HA -0.09 0.03 0.68 -0.75 4.29 4.16 1d6kA20 GLU 59 HB2 -0.38 0.12 0.08 -0.04 2.09 1.87 1d6kA20 GLU 59 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 1d6kA20 GLU 59 HG2 -0.15 -0.15 -0.14 -0.04 2.34 1.86 1d6kA20 GLU 59 HG3 -0.25 -0.03 0.15 -0.04 2.34 2.17 1d6kA20 VAL 60 H -0.05 0.03 0.14 -0.55 8.24 7.80 1d6kA20 VAL 60 HA -0.14 0.09 0.28 -0.75 4.13 3.60 1d6kA20 VAL 60 HB -0.05 -0.00 0.05 -0.04 2.12 2.08 1d6kA20 VAL 60 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 1d6kA20 VAL 60 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.76 1d6kA20 LEU 61 H -0.21 0.65 0.50 -0.55 8.37 8.76 1d6kA20 LEU 61 HA -0.01 0.37 0.88 -0.75 4.35 4.84 1d6kA20 LEU 61 HB2 -0.44 -0.14 0.10 -0.04 1.64 1.12 1d6kA20 LEU 61 HB3 -0.24 0.01 0.08 -0.04 1.64 1.45 1d6kA20 LEU 61 HG -0.53 0.08 0.21 -0.04 1.64 1.35 1d6kA20 LEU 61 HD13 -1.32 -0.07 -0.06 -0.04 0.93 -0.56 1d6kA20 LEU 61 HD23 -0.46 0.00 0.05 -0.04 0.89 0.44 1d6kA20 THR 62 H -0.03 0.41 0.15 -0.55 8.28 8.26 1d6kA20 THR 62 HA -0.09 0.27 0.71 -0.75 4.39 4.52 1d6kA20 THR 62 HB -0.03 -0.09 0.11 -0.04 4.32 4.27 1d6kA20 THR 62 HG23 -0.04 -0.02 -0.30 -0.04 1.22 0.82 1d6kA20 ILE 63 H -0.16 0.86 0.25 -0.55 8.25 8.65 1d6kA20 ILE 63 HA -0.11 0.18 0.59 -0.75 4.18 4.09 1d6kA20 ILE 63 HB -0.13 -0.06 0.14 -0.04 1.89 1.81 1d6kA20 ILE 63 HG12 -0.34 0.16 0.00 -0.04 1.49 1.27 1d6kA20 ILE 63 HG13 -0.46 -0.05 -0.10 -0.04 1.21 0.57 1d6kA20 ILE 63 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.65 1d6kA20 ILE 63 HD13 -0.78 -0.01 -0.21 -0.04 0.88 -0.17 1d6kA20 VAL 64 H -0.03 0.21 -0.17 -0.55 8.24 7.70 1d6kA20 VAL 64 HA -0.02 0.33 0.40 -0.75 4.13 4.08 1d6kA20 VAL 64 HB -0.01 -0.06 0.12 -0.04 2.12 2.13 1d6kA20 VAL 64 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 1d6kA20 VAL 64 HG23 -0.02 0.06 -0.23 -0.04 0.95 0.72 1d6kA20 VAL 65 H -0.02 0.80 0.11 -0.55 8.24 8.58 1d6kA20 VAL 65 HA -0.00 0.08 0.03 -0.75 4.13 3.49 1d6kA20 VAL 65 HB -0.00 -0.17 -0.05 -0.04 2.12 1.86 1d6kA20 VAL 65 HG13 -0.02 0.04 -0.19 -0.04 0.97 0.76 1d6kA20 VAL 65 HG23 -0.01 0.08 0.07 -0.04 0.95 1.06 1d6kA20 ASP 66 H 0.00 0.76 0.40 -0.55 8.40 9.00 1d6kA20 ASP 66 HA 0.00 0.09 0.38 -0.75 4.63 4.34 1d6kA20 ASP 66 HB2 0.00 -0.07 0.05 -0.04 2.71 2.65 1d6kA20 ASP 66 HB3 0.00 0.10 -0.09 -0.04 2.70 2.66 1d6kA20 GLY 67 H -0.00 0.11 -0.77 -0.55 8.43 7.23 1d6kA20 GLY 67 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.64 1d6kA20 GLY 67 HA3 -0.00 0.19 0.68 -0.51 4.01 4.36 1d6kA20 LYS 68 H -0.01 0.44 -0.33 -0.55 8.42 7.97 1d6kA20 LYS 68 HA -0.01 0.11 0.68 -0.75 4.32 4.35 1d6kA20 LYS 68 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 1d6kA20 LYS 68 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 1d6kA20 LYS 68 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1d6kA20 LYS 68 HG3 -0.00 -0.01 -0.21 -0.04 1.46 1.20 1d6kA20 LYS 68 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1d6kA20 LYS 68 HD3 -0.00 0.08 -0.02 -0.04 1.68 1.70 1d6kA20 LYS 68 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1d6kA20 LYS 68 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.93 1d6kA20 GLU 69 H -0.01 0.19 0.09 -0.55 8.60 8.32 1d6kA20 GLU 69 HA -0.03 0.07 0.17 -0.75 4.29 3.74 1d6kA20 GLU 69 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1d6kA20 GLU 69 HB3 -0.02 0.02 -0.13 -0.04 1.99 1.81 1d6kA20 GLU 69 HG2 -0.02 -0.06 -0.34 -0.04 2.34 1.87 1d6kA20 GLU 69 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 1d6kA20 ILE 70 H -0.05 0.59 0.16 -0.55 8.25 8.39 1d6kA20 ILE 70 HA -0.04 0.12 0.82 -0.75 4.18 4.33 1d6kA20 ILE 70 HB -0.06 0.05 0.16 -0.04 1.89 1.99 1d6kA20 ILE 70 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1d6kA20 ILE 70 HG13 -0.02 0.03 -0.11 -0.04 1.21 1.07 1d6kA20 ILE 70 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.63 1d6kA20 ILE 70 HD13 -0.02 0.01 -0.38 -0.04 0.88 0.45 1d6kA20 LYS 71 H -0.04 0.16 0.17 -0.55 8.42 8.15 1d6kA20 LYS 71 HA -0.09 0.36 0.82 -0.75 4.32 4.66 1d6kA20 LYS 71 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 1d6kA20 LYS 71 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.71 1d6kA20 LYS 71 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1d6kA20 LYS 71 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 1d6kA20 LYS 71 HD2 -0.05 0.15 -0.23 -0.04 1.69 1.52 1d6kA20 LYS 71 HD3 -0.04 -0.10 -0.31 -0.04 1.68 1.19 1d6kA20 LYS 71 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1d6kA20 LYS 71 HE3 -0.00 0.13 -0.27 -0.04 2.99 2.80 1d6kA20 VAL 72 H -0.15 0.71 0.44 -0.55 8.24 8.70 1d6kA20 VAL 72 HA -0.05 0.04 0.81 -0.75 4.13 4.17 1d6kA20 VAL 72 HB -0.00 -0.07 -0.12 -0.04 2.12 1.89 1d6kA20 VAL 72 HG13 -0.06 -0.03 -0.44 -0.04 0.97 0.40 1d6kA20 VAL 72 HG23 -0.57 0.02 -0.15 -0.04 0.95 0.22 1d6kA20 LYS 73 H -0.00 0.39 0.31 -0.55 8.42 8.56 1d6kA20 LYS 73 HA -0.13 0.22 0.89 -0.75 4.32 4.55 1d6kA20 LYS 73 HB2 0.00 -0.09 0.05 -0.04 1.87 1.79 1d6kA20 LYS 73 HB3 -0.01 0.30 -0.05 -0.04 1.79 1.99 1d6kA20 LYS 73 HG2 -0.06 0.14 -0.25 -0.04 1.46 1.24 1d6kA20 LYS 73 HG3 -0.07 -0.14 -0.50 -0.04 1.46 0.71 1d6kA20 LYS 73 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1d6kA20 LYS 73 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1d6kA20 LYS 73 HE2 0.01 0.03 -0.05 -0.04 2.99 2.95 1d6kA20 LYS 73 HE3 -0.01 0.13 -0.02 -0.04 2.99 3.05 1d6kA20 ALA 74 H -0.08 0.31 0.17 -0.55 8.40 8.25 1d6kA20 ALA 74 HA 0.05 0.16 0.56 -0.75 4.34 4.35 1d6kA20 ALA 74 HB3 0.21 -0.01 0.03 -0.04 1.41 1.60 1d6kA20 GLN 75 H -0.09 0.19 0.18 -0.55 8.47 8.20 1d6kA20 GLN 75 HA 0.01 0.23 0.80 -0.75 4.36 4.65 1d6kA20 GLN 75 HB2 -0.04 -0.04 -0.07 -0.04 2.15 1.96 1d6kA20 GLN 75 HB3 0.06 -0.02 -0.08 -0.04 2.02 1.94 1d6kA20 GLN 75 HG2 0.16 -0.06 -0.08 -0.04 2.40 2.37 1d6kA20 GLN 75 HG3 0.07 0.01 0.00 -0.04 2.39 2.43 1d6kA20 GLN 75 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.91 1d6kA20 GLN 75 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 1d6kA20 ASP 76 H -0.09 0.07 0.04 -0.55 8.40 7.87 1d6kA20 ASP 76 HA -0.03 0.16 0.60 -0.75 4.63 4.60 1d6kA20 ASP 76 HB2 0.03 0.10 -0.08 -0.04 2.71 2.72 1d6kA20 ASP 76 HB3 0.04 -0.10 0.05 -0.04 2.70 2.66 1d6kA20 VAL 77 H -0.04 0.23 0.09 -0.55 8.24 7.97 1d6kA20 VAL 77 HA -0.09 0.07 0.98 -0.75 4.13 4.34 1d6kA20 VAL 77 HB -0.07 0.07 0.02 -0.04 2.12 2.09 1d6kA20 VAL 77 HG13 0.05 -0.01 0.03 -0.04 0.97 0.99 1d6kA20 VAL 77 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 1d6kA20 GLN 78 H -0.03 0.62 0.31 -0.55 8.47 8.82 1d6kA20 GLN 78 HA 0.01 0.11 0.82 -0.75 4.36 4.55 1d6kA20 GLN 78 HB2 0.10 -0.06 0.18 -0.04 2.15 2.33 1d6kA20 GLN 78 HB3 0.05 0.06 0.03 -0.04 2.02 2.11 1d6kA20 GLN 78 HG2 0.05 0.04 -0.15 -0.04 2.40 2.30 1d6kA20 GLN 78 HG3 0.07 0.01 -0.39 -0.04 2.39 2.04 1d6kA20 GLN 78 HE21 0.05 0.05 -0.07 -0.04 6.97 6.95 1d6kA20 GLN 78 HE22 0.04 -0.02 -0.09 -0.04 7.69 7.57 1d6kA20 ARG 79 H -0.00 0.15 0.11 -0.55 8.46 8.17 1d6kA20 ARG 79 HA 0.00 0.17 0.72 -0.75 4.34 4.48 1d6kA20 ARG 79 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 1d6kA20 ARG 79 HB3 0.02 0.14 0.06 -0.04 1.80 1.98 1d6kA20 ARG 79 HG2 -0.03 -0.10 -0.09 -0.04 1.67 1.41 1d6kA20 ARG 79 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.59 1d6kA20 ARG 79 HD2 -0.02 0.09 -0.02 -0.04 3.22 3.22 1d6kA20 ARG 79 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1d6kA20 HIS 80 H 0.15 0.58 -0.08 -0.55 8.41 8.51 1d6kA20 HIS 80 HA 0.03 0.08 0.44 -0.75 4.63 4.43 1d6kA20 HIS 80 HB2 0.03 -0.04 -0.11 -0.04 3.26 3.10 1d6kA20 HIS 80 HB3 0.04 -0.13 -0.04 -0.04 3.20 3.03 1d6kA20 HIS 80 HD2 0.06 -0.11 0.02 -0.04 6.97 6.91 1d6kA20 HIS 80 HE1 0.10 0.08 0.02 -0.04 7.75 7.90 1d6kA20 PRO 81 HA 0.04 0.16 0.28 -0.51 4.44 4.41 1d6kA20 PRO 81 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1d6kA20 PRO 81 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 1d6kA20 PRO 81 HG2 0.07 -0.00 0.00 -0.04 2.03 2.05 1d6kA20 PRO 81 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1d6kA20 PRO 81 HD2 -0.00 0.01 0.16 -0.04 3.68 3.81 1d6kA20 PRO 81 HD3 -0.26 0.16 0.17 -0.04 3.65 3.68 1d6kA20 TYR 82 H 0.22 -0.04 -0.17 -0.55 8.29 7.74 1d6kA20 TYR 82 HA 0.03 0.20 0.77 -0.75 4.56 4.80 1d6kA20 TYR 82 HB2 0.03 0.05 -0.14 -0.04 3.06 2.95 1d6kA20 TYR 82 HB3 0.05 -0.10 0.06 -0.04 2.98 2.95 1d6kA20 TYR 82 HD2 0.02 0.01 -0.03 -0.04 7.15 7.10 1d6kA20 TYR 82 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1d6kA20 LYS 83 H 0.23 -0.05 0.10 -0.55 8.42 8.14 1d6kA20 LYS 83 HA -0.09 0.20 0.61 -0.75 4.32 4.27 1d6kA20 LYS 83 HB2 -0.02 0.07 0.10 -0.04 1.87 1.98 1d6kA20 LYS 83 HB3 0.13 0.02 0.08 -0.04 1.79 1.98 1d6kA20 LYS 83 HG2 0.14 -0.13 0.05 -0.04 1.46 1.48 1d6kA20 LYS 83 HG3 -0.18 -0.01 -0.07 -0.04 1.46 1.16 1d6kA20 LYS 83 HD2 -0.08 0.03 0.01 -0.04 1.69 1.61 1d6kA20 LYS 83 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1d6kA20 LYS 83 HE2 0.26 0.01 0.03 -0.04 2.99 3.25 1d6kA20 LYS 83 HE3 0.37 -0.10 0.06 -0.04 2.99 3.27 1d6kA20 PRO 84 HA -0.03 0.17 0.27 -0.51 4.44 4.34 1d6kA20 PRO 84 HB2 -0.04 0.04 0.15 -0.04 2.28 2.39 1d6kA20 PRO 84 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 1d6kA20 PRO 84 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.92 1d6kA20 PRO 84 HG3 -0.05 0.04 0.06 -0.04 2.03 2.03 1d6kA20 PRO 84 HD2 -0.06 0.05 0.15 -0.04 3.68 3.78 1d6kA20 PRO 84 HD3 -0.08 0.16 0.20 -0.04 3.65 3.89 1d6kA20 LYS 85 H -0.05 0.09 -0.76 -0.55 8.42 7.15 1d6kA20 LYS 85 HA 0.02 0.12 0.40 -0.75 4.32 4.10 1d6kA20 LYS 85 HB2 -0.70 -0.03 -0.01 -0.04 1.87 1.09 1d6kA20 LYS 85 HB3 -0.20 0.03 0.14 -0.04 1.79 1.72 1d6kA20 LYS 85 HG2 -0.20 -0.07 -0.09 -0.04 1.46 1.07 1d6kA20 LYS 85 HG3 -0.39 0.01 -0.01 -0.04 1.46 1.03 1d6kA20 LYS 85 HD2 -0.65 0.03 0.01 -0.04 1.69 1.04 1d6kA20 LYS 85 HD3 -0.23 0.04 -0.05 -0.04 1.68 1.40 1d6kA20 LYS 85 HE2 -0.17 -0.01 -0.04 -0.04 2.99 2.73 1d6kA20 LYS 85 HE3 -0.24 0.01 -0.01 -0.04 2.99 2.70 1d6kA20 LEU 86 H 0.21 0.21 0.16 -0.55 8.37 8.40 1d6kA20 LEU 86 HA -0.04 0.19 0.89 -0.75 4.35 4.64 1d6kA20 LEU 86 HB2 -1.24 -0.04 -0.01 -0.04 1.64 0.30 1d6kA20 LEU 86 HB3 -0.50 0.01 -0.03 -0.04 1.64 1.08 1d6kA20 LEU 86 HG -0.20 0.03 -0.37 -0.04 1.64 1.05 1d6kA20 LEU 86 HD13 -0.48 0.00 -0.16 -0.04 0.93 0.26 1d6kA20 LEU 86 HD23 -0.17 0.01 -0.13 -0.04 0.89 0.56 1d6kA20 GLN 87 H 0.04 0.73 0.18 -0.55 8.47 8.87 1d6kA20 GLN 87 HA 0.17 0.11 0.78 -0.75 4.36 4.66 1d6kA20 GLN 87 HB2 0.05 0.07 -0.06 -0.04 2.15 2.16 1d6kA20 GLN 87 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 1d6kA20 GLN 87 HG2 -0.26 -0.01 -0.06 -0.04 2.40 2.02 1d6kA20 GLN 87 HG3 -0.13 0.06 -0.33 -0.04 2.39 1.96 1d6kA20 GLN 87 HE21 -0.15 -0.01 0.01 -0.04 6.97 6.78 1d6kA20 GLN 87 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.53 1d6kA20 HIS 88 H 0.11 0.34 0.27 -0.55 8.41 8.59 1d6kA20 HIS 88 HA 0.36 0.28 0.54 -0.75 4.63 5.07 1d6kA20 HIS 88 HB2 0.08 0.17 -0.12 -0.04 3.26 3.36 1d6kA20 HIS 88 HB3 0.04 -0.06 -0.15 -0.04 3.20 2.98 1d6kA20 HIS 88 HD2 -0.05 0.15 -0.21 -0.04 6.97 6.80 1d6kA20 HIS 88 HE1 -0.00 -0.08 -0.16 -0.04 7.75 7.46 1d6kA20 ILE 89 H -0.89 0.38 0.32 -0.55 8.25 7.51 1d6kA20 ILE 89 HA -0.30 0.18 0.84 -0.75 4.18 4.15 1d6kA20 ILE 89 HB -0.19 0.00 0.00 -0.04 1.89 1.66 1d6kA20 ILE 89 HG12 -0.09 -0.04 0.10 -0.04 1.49 1.43 1d6kA20 ILE 89 HG13 0.04 -0.06 -0.65 -0.04 1.21 0.49 1d6kA20 ILE 89 HG23 -0.44 -0.01 -0.07 -0.04 0.93 0.38 1d6kA20 ILE 89 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1d6kA20 ASP 90 H -0.45 0.32 0.21 -0.55 8.40 7.94 1d6kA20 ASP 90 HA -0.63 0.18 0.94 -0.75 4.63 4.36 1d6kA20 ASP 90 HB2 -1.17 -0.00 0.06 -0.04 2.71 1.55 1d6kA20 ASP 90 HB3 -0.26 0.01 0.01 -0.04 2.70 2.42 1d6kA20 PHE 91 H -0.31 0.53 0.36 -0.55 8.34 8.37 1d6kA20 PHE 91 HA -0.18 0.24 0.56 -0.75 4.62 4.48 1d6kA20 PHE 91 HB2 -0.13 -0.02 -0.07 -0.04 3.15 2.89 1d6kA20 PHE 91 HB3 -0.15 -0.01 -0.24 -0.04 3.06 2.62 1d6kA20 PHE 91 HD2 -0.16 0.05 -0.18 -0.04 7.28 6.95 1d6kA20 PHE 91 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.22 1d6kA20 PHE 91 HZ 0.10 -0.00 -0.16 -0.04 7.32 7.21 1d6kA20 VAL 92 H 0.03 0.65 0.30 -0.55 8.24 8.67 1d6kA20 VAL 92 HA 0.09 0.26 0.88 -0.75 4.13 4.60 1d6kA20 VAL 92 HB 0.12 0.01 0.00 -0.04 2.12 2.21 1d6kA20 VAL 92 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 1d6kA20 VAL 92 HG23 0.05 0.06 -0.11 -0.04 0.95 0.90 1d6kA20 ARG 93 H 0.08 0.42 0.32 -0.55 8.46 8.72 1d6kA20 ARG 93 HA 0.01 0.07 0.44 -0.75 4.34 4.12 1d6kA20 ARG 93 HB2 0.04 -0.01 0.24 -0.04 1.90 2.13 1d6kA20 ARG 93 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 1d6kA20 ARG 93 HG2 0.07 0.15 -0.12 -0.04 1.67 1.73 1d6kA20 ARG 93 HG3 0.04 -0.08 -0.06 -0.04 1.67 1.53 1d6kA20 ARG 93 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1d6kA20 ARG 93 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 1d6kA20 ALA 94 H -0.01 0.31 0.42 -0.55 8.40 8.57 1d6kA20 ALA 94 HA -0.00 0.12 0.41 -0.75 4.34 4.11 1d6kA20 ALA 94 HB3 -0.03 -0.03 -0.21 -0.04 1.41 1.09