============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 -3.941 -6.689 3.800 -99.200 -91.000 PHE 13 1.000 -9.333 7.012 -0.722 -99.200 -91.000 PHE 14 1.000 -2.642 4.792 -4.766 -99.200 -91.000 HIS 17 0.900 -1.762 18.273 -7.648 -99.200 -91.000 HIS 25 0.900 2.926 10.361 9.751 -99.200 -91.000 TRP 57 1.040 5.592 14.382 -4.516 -99.200 -91.000 TRP6 57 1.020 5.774 13.794 -2.257 -99.200 -91.000 TYR 61 0.840 9.359 9.502 1.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keeA16 LYS 1 H 0.00 0.00 0.13 -0.55 8.42 8.00 2keeA16 LYS 1 HA 0.00 -0.02 0.17 -0.75 4.32 3.71 2keeA16 LYS 1 HB2 0.00 0.04 -0.06 -0.04 1.87 1.81 2keeA16 LYS 1 HB3 0.00 -0.04 0.01 -0.04 1.79 1.73 2keeA16 LYS 1 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 2keeA16 LYS 1 HG3 0.00 -0.03 -0.35 -0.04 1.46 1.04 2keeA16 LYS 1 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 2keeA16 LYS 1 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 2keeA16 LYS 1 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2keeA16 LYS 1 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2keeA16 PRO 2 HA 0.01 0.07 0.57 -0.51 4.44 4.58 2keeA16 PRO 2 HB2 0.01 0.10 0.10 -0.04 2.28 2.45 2keeA16 PRO 2 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2keeA16 PRO 2 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2keeA16 PRO 2 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2keeA16 PRO 2 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 2keeA16 PRO 2 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 2keeA16 VAL 3 H 0.00 0.23 0.27 -0.55 8.24 8.20 2keeA16 VAL 3 HA 0.01 0.06 0.72 -0.75 4.13 4.17 2keeA16 VAL 3 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2keeA16 VAL 3 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 2keeA16 VAL 3 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 2keeA16 SER 4 H 0.01 0.05 0.11 -0.55 8.46 8.08 2keeA16 SER 4 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 2keeA16 SER 4 HB2 0.01 0.24 0.10 -0.04 3.95 4.25 2keeA16 SER 4 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2keeA16 LEU 5 H 0.02 0.19 0.06 -0.55 8.37 8.09 2keeA16 LEU 5 HA 0.03 0.18 0.69 -0.75 4.35 4.49 2keeA16 LEU 5 HB2 0.02 0.10 -0.27 -0.04 1.64 1.45 2keeA16 LEU 5 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 2keeA16 LEU 5 HG 0.05 0.04 -0.04 -0.04 1.64 1.66 2keeA16 LEU 5 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2keeA16 LEU 5 HD23 0.08 -0.02 -0.25 -0.04 0.89 0.67 2keeA16 SER 6 H 0.03 0.28 -0.08 -0.55 8.46 8.14 2keeA16 SER 6 HA 0.06 0.11 0.68 -0.75 4.49 4.59 2keeA16 SER 6 HB2 0.03 0.05 0.01 -0.04 3.95 4.00 2keeA16 SER 6 HB3 0.03 0.04 -0.06 -0.04 3.93 3.90 2keeA16 TYR 7 H 0.16 0.13 -0.03 -0.55 8.29 8.01 2keeA16 TYR 7 HA 0.00 0.01 0.38 -0.75 4.56 4.20 2keeA16 TYR 7 HB2 0.00 0.00 0.09 -0.04 3.06 3.11 2keeA16 TYR 7 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 2keeA16 TYR 7 HD2 0.00 -0.08 -0.10 -0.04 7.15 6.92 2keeA16 TYR 7 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 2keeA16 ARG 8 H -0.31 0.08 0.20 -0.55 8.46 7.87 2keeA16 ARG 8 HA -0.09 0.10 0.68 -0.75 4.34 4.27 2keeA16 ARG 8 HB2 -0.19 -0.03 0.09 -0.04 1.90 1.73 2keeA16 ARG 8 HB3 -0.13 0.07 -0.02 -0.04 1.80 1.69 2keeA16 ARG 8 HG2 -0.07 0.10 0.04 -0.04 1.67 1.70 2keeA16 ARG 8 HG3 -0.06 -0.01 0.02 -0.04 1.67 1.57 2keeA16 ARG 8 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 2keeA16 ARG 8 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 2keeA16 CYS 9 H -0.07 0.10 0.08 -0.55 8.50 8.07 2keeA16 CYS 9 HA 0.01 0.06 0.26 -0.75 4.58 4.17 2keeA16 CYS 9 HB2 -0.05 0.08 0.01 -0.04 2.97 2.97 2keeA16 CYS 9 HB3 0.02 0.01 0.02 -0.04 2.97 2.98 2keeA16 PRO 10 HA -0.07 0.09 0.36 -0.51 4.44 4.31 2keeA16 PRO 10 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.19 2keeA16 PRO 10 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2keeA16 PRO 10 HG2 0.15 0.03 0.01 -0.04 2.03 2.17 2keeA16 PRO 10 HG3 0.29 0.08 0.05 -0.04 2.03 2.40 2keeA16 PRO 10 HD2 0.08 0.06 0.10 -0.04 3.68 3.89 2keeA16 PRO 10 HD3 0.16 0.18 0.12 -0.04 3.65 4.07 2keeA16 CYS 11 H -0.04 0.11 -0.36 -0.55 8.50 7.66 2keeA16 CYS 11 HA -0.24 0.11 0.86 -0.75 4.58 4.55 2keeA16 CYS 11 HB2 -0.00 0.01 0.06 -0.04 2.97 2.99 2keeA16 CYS 11 HB3 -0.26 0.08 -0.02 -0.04 2.97 2.73 2keeA16 ARG 12 H -0.21 0.23 0.10 -0.55 8.46 8.04 2keeA16 ARG 12 HA -0.14 0.15 0.59 -0.75 4.34 4.19 2keeA16 ARG 12 HB2 0.14 -0.04 0.07 -0.04 1.90 2.03 2keeA16 ARG 12 HB3 0.02 -0.02 0.05 -0.04 1.80 1.80 2keeA16 ARG 12 HG2 -0.06 0.05 -0.07 -0.04 1.67 1.55 2keeA16 ARG 12 HG3 -0.05 0.10 -0.08 -0.04 1.67 1.60 2keeA16 ARG 12 HD2 0.04 -0.02 0.01 -0.04 3.22 3.20 2keeA16 ARG 12 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2keeA16 PHE 13 H -0.49 0.10 0.02 -0.55 8.34 7.41 2keeA16 PHE 13 HA -0.31 0.21 0.81 -0.75 4.62 4.57 2keeA16 PHE 13 HB2 -0.07 0.05 0.02 -0.04 3.15 3.12 2keeA16 PHE 13 HB3 -0.10 0.05 -0.14 -0.04 3.06 2.83 2keeA16 PHE 13 HD2 -0.05 0.01 -0.18 -0.04 7.28 7.02 2keeA16 PHE 13 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 2keeA16 PHE 13 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 2keeA16 PHE 14 H 0.08 0.23 0.10 -0.55 8.34 8.20 2keeA16 PHE 14 HA -0.08 0.33 0.85 -0.75 4.62 4.97 2keeA16 PHE 14 HB2 0.04 0.00 -0.04 -0.04 3.15 3.11 2keeA16 PHE 14 HB3 0.01 -0.20 -0.11 -0.04 3.06 2.71 2keeA16 PHE 14 HD2 -0.03 -0.03 -0.30 -0.04 7.28 6.89 2keeA16 PHE 14 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.25 2keeA16 PHE 14 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 2keeA16 GLU 15 H 0.19 0.80 0.22 -0.55 8.60 9.27 2keeA16 GLU 15 HA 0.19 0.10 0.52 -0.75 4.29 4.35 2keeA16 GLU 15 HB2 0.14 -0.07 -0.04 -0.04 2.09 2.08 2keeA16 GLU 15 HB3 0.15 0.10 -0.17 -0.04 1.99 2.03 2keeA16 GLU 15 HG2 0.13 0.01 -0.05 -0.04 2.34 2.39 2keeA16 GLU 15 HG3 0.11 -0.01 -0.09 -0.04 2.34 2.32 2keeA16 SER 16 H 0.18 0.02 -0.24 -0.55 8.46 7.87 2keeA16 SER 16 HA 0.07 -0.12 0.36 -0.75 4.49 4.05 2keeA16 SER 16 HB2 0.10 -0.02 0.03 -0.04 3.95 4.02 2keeA16 SER 16 HB3 0.16 -0.00 -0.07 -0.04 3.93 3.98 2keeA16 HIS 17 H 0.21 0.75 -0.00 -0.55 8.41 8.82 2keeA16 HIS 17 HA 0.10 0.08 0.77 -0.75 4.63 4.83 2keeA16 HIS 17 HB2 0.06 0.01 0.11 -0.04 3.26 3.41 2keeA16 HIS 17 HB3 0.06 0.05 0.20 -0.04 3.20 3.47 2keeA16 HIS 17 HD2 0.03 -0.03 -0.12 -0.04 6.97 6.80 2keeA16 HIS 17 HE1 0.02 0.00 -0.03 -0.04 7.75 7.71 2keeA16 VAL 18 H 0.06 0.33 0.11 -0.55 8.24 8.19 2keeA16 VAL 18 HA 0.06 0.21 0.83 -0.75 4.13 4.47 2keeA16 VAL 18 HB 0.54 -0.03 -0.08 -0.04 2.12 2.51 2keeA16 VAL 18 HG13 0.24 0.03 -0.19 -0.04 0.97 1.01 2keeA16 VAL 18 HG23 0.15 0.01 -0.39 -0.04 0.95 0.67 2keeA16 ALA 19 H -0.12 0.22 0.05 -0.55 8.40 8.00 2keeA16 ALA 19 HA -0.61 0.22 0.99 -0.75 4.34 4.19 2keeA16 ALA 19 HB3 -0.22 0.03 0.01 -0.04 1.41 1.19 2keeA16 ARG 20 H -1.21 0.21 0.11 -0.55 8.46 7.01 2keeA16 ARG 20 HA -1.45 0.11 0.29 -0.75 4.34 2.53 2keeA16 ARG 20 HB2 -0.90 -0.01 0.10 -0.04 1.90 1.05 2keeA16 ARG 20 HB3 -0.46 -0.03 0.10 -0.04 1.80 1.37 2keeA16 ARG 20 HG2 -0.11 0.03 -0.03 -0.04 1.67 1.52 2keeA16 ARG 20 HG3 -0.22 0.06 -0.20 -0.04 1.67 1.27 2keeA16 ARG 20 HD2 -0.24 -0.03 0.03 -0.04 3.22 2.94 2keeA16 ARG 20 HD3 0.21 -0.01 -0.03 -0.04 3.22 3.34 2keeA16 ALA 21 H -0.35 0.03 -0.22 -0.55 8.40 7.32 2keeA16 ALA 21 HA -0.15 0.24 0.45 -0.75 4.34 4.13 2keeA16 ALA 21 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 2keeA16 ASN 22 H -0.23 0.30 -0.50 -0.55 8.53 7.55 2keeA16 ASN 22 HA -0.06 0.22 0.88 -0.75 4.76 5.04 2keeA16 ASN 22 HB2 -0.07 0.01 0.03 -0.04 2.88 2.80 2keeA16 ASN 22 HB3 -0.09 0.02 0.10 -0.04 2.79 2.78 2keeA16 ASN 22 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 2keeA16 ASN 22 HD22 0.02 -0.03 0.09 -0.04 7.74 7.77 2keeA16 VAL 23 H -0.15 0.23 -0.40 -0.55 8.24 7.37 2keeA16 VAL 23 HA -0.00 0.17 0.91 -0.75 4.13 4.45 2keeA16 VAL 23 HB -0.10 0.17 0.07 -0.04 2.12 2.21 2keeA16 VAL 23 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.67 2keeA16 VAL 23 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 2keeA16 LYS 24 H 0.03 0.89 0.36 -0.55 8.42 9.14 2keeA16 LYS 24 HA 0.02 0.11 0.56 -0.75 4.32 4.26 2keeA16 LYS 24 HB2 0.02 -0.03 -0.17 -0.04 1.87 1.66 2keeA16 LYS 24 HB3 0.06 -0.05 0.00 -0.04 1.79 1.76 2keeA16 LYS 24 HG2 0.03 0.00 -0.10 -0.04 1.46 1.36 2keeA16 LYS 24 HG3 0.05 -0.01 -0.09 -0.04 1.46 1.38 2keeA16 LYS 24 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2keeA16 LYS 24 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2keeA16 LYS 24 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2keeA16 LYS 24 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2keeA16 HIS 25 H 0.11 0.10 0.19 -0.55 8.41 8.27 2keeA16 HIS 25 HA 0.02 0.22 0.85 -0.75 4.63 4.96 2keeA16 HIS 25 HB2 0.01 0.09 -0.18 -0.04 3.26 3.15 2keeA16 HIS 25 HB3 0.02 -0.12 0.07 -0.04 3.20 3.12 2keeA16 HIS 25 HD2 0.02 -0.03 -0.38 -0.04 6.97 6.54 2keeA16 HIS 25 HE1 0.02 0.01 -0.07 -0.04 7.75 7.67 2keeA16 LEU 26 H -0.25 0.25 0.10 -0.55 8.37 7.91 2keeA16 LEU 26 HA -0.02 0.24 1.02 -0.75 4.35 4.83 2keeA16 LEU 26 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 2keeA16 LEU 26 HB3 -0.12 0.01 -0.08 -0.04 1.64 1.41 2keeA16 LEU 26 HG -0.05 -0.04 -0.36 -0.04 1.64 1.15 2keeA16 LEU 26 HD13 -0.45 0.01 -0.10 -0.04 0.93 0.35 2keeA16 LEU 26 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 2keeA16 LYS 27 H 0.05 0.86 0.34 -0.55 8.42 9.11 2keeA16 LYS 27 HA -0.01 0.16 0.85 -0.75 4.32 4.58 2keeA16 LYS 27 HB2 0.33 0.00 -0.06 -0.04 1.87 2.09 2keeA16 LYS 27 HB3 0.13 -0.03 0.17 -0.04 1.79 2.03 2keeA16 LYS 27 HG2 0.12 -0.01 -0.08 -0.04 1.46 1.45 2keeA16 LYS 27 HG3 0.08 -0.01 -0.29 -0.04 1.46 1.20 2keeA16 LYS 27 HD2 0.06 -0.00 0.08 -0.04 1.69 1.79 2keeA16 LYS 27 HD3 0.19 -0.00 -0.03 -0.04 1.68 1.80 2keeA16 LYS 27 HE2 0.07 -0.02 -0.06 -0.04 2.99 2.95 2keeA16 LYS 27 HE3 0.05 0.04 -0.09 -0.04 2.99 2.95 2keeA16 ILE 28 H 0.04 0.24 0.10 -0.55 8.25 8.08 2keeA16 ILE 28 HA 0.05 0.12 1.14 -0.75 4.18 4.74 2keeA16 ILE 28 HB 0.03 0.03 0.10 -0.04 1.89 2.00 2keeA16 ILE 28 HG12 0.20 -0.03 -0.28 -0.04 1.49 1.35 2keeA16 ILE 28 HG13 0.13 0.02 -0.19 -0.04 1.21 1.12 2keeA16 ILE 28 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 2keeA16 ILE 28 HD13 0.03 0.01 -0.11 -0.04 0.88 0.78 2keeA16 LEU 29 H 0.04 0.69 0.31 -0.55 8.37 8.86 2keeA16 LEU 29 HA 0.03 0.12 0.83 -0.75 4.35 4.58 2keeA16 LEU 29 HB2 0.05 -0.07 0.01 -0.04 1.64 1.59 2keeA16 LEU 29 HB3 0.05 0.11 0.19 -0.04 1.64 1.94 2keeA16 LEU 29 HG 0.04 0.01 0.05 -0.04 1.64 1.69 2keeA16 LEU 29 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2keeA16 LEU 29 HD23 0.07 0.02 -0.21 -0.04 0.89 0.73 2keeA16 ASN 30 H 0.02 0.21 0.21 -0.55 8.53 8.42 2keeA16 ASN 30 HA 0.02 0.17 0.91 -0.75 4.76 5.11 2keeA16 ASN 30 HB2 0.00 0.05 0.00 -0.04 2.88 2.90 2keeA16 ASN 30 HB3 0.00 -0.00 -0.11 -0.04 2.79 2.64 2keeA16 ASN 30 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 2keeA16 ASN 30 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2keeA16 THR 31 H 0.03 0.33 0.08 -0.55 8.28 8.17 2keeA16 THR 31 HA 0.01 0.21 0.89 -0.75 4.39 4.75 2keeA16 THR 31 HB 0.12 -0.13 -0.00 -0.04 4.32 4.27 2keeA16 THR 31 HG23 0.15 0.00 -0.18 -0.04 1.22 1.15 2keeA16 PRO 32 HA 0.01 0.08 0.38 -0.51 4.44 4.40 2keeA16 PRO 32 HB2 0.03 -0.03 0.13 -0.04 2.28 2.36 2keeA16 PRO 32 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2keeA16 PRO 32 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2keeA16 PRO 32 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 2keeA16 PRO 32 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 2keeA16 PRO 32 HD3 -0.04 0.19 0.22 -0.04 3.65 3.98 2keeA16 ASN 33 H 0.06 0.08 -0.04 -0.55 8.53 8.08 2keeA16 ASN 33 HA 0.03 0.23 0.81 -0.75 4.76 5.08 2keeA16 ASN 33 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 2keeA16 ASN 33 HB3 0.03 -0.00 -0.02 -0.04 2.79 2.76 2keeA16 ASN 33 HD21 0.05 0.02 0.02 -0.04 7.03 7.07 2keeA16 ASN 33 HD22 0.10 -0.11 -0.02 -0.04 7.74 7.66 2keeA16 CYS 34 H 0.06 -0.01 -0.29 -0.55 8.50 7.72 2keeA16 CYS 34 HA 0.04 0.22 1.02 -0.75 4.58 5.10 2keeA16 CYS 34 HB2 0.08 -0.02 -0.03 -0.04 2.97 2.96 2keeA16 CYS 34 HB3 0.06 0.01 0.08 -0.04 2.97 3.07 2keeA16 ALA 35 H 0.05 0.07 0.09 -0.55 8.40 8.06 2keeA16 ALA 35 HA 0.02 0.14 0.47 -0.75 4.34 4.21 2keeA16 ALA 35 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 2keeA16 LEU 36 H -0.01 0.08 0.16 -0.55 8.37 8.05 2keeA16 LEU 36 HA 0.01 0.18 0.69 -0.75 4.35 4.48 2keeA16 LEU 36 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.65 2keeA16 LEU 36 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2keeA16 LEU 36 HG -0.03 0.00 -0.01 -0.04 1.64 1.56 2keeA16 LEU 36 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2keeA16 LEU 36 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.85 2keeA16 GLN 37 H 0.03 0.63 0.26 -0.55 8.47 8.85 2keeA16 GLN 37 HA 0.06 0.18 1.06 -0.75 4.36 4.91 2keeA16 GLN 37 HB2 0.07 0.05 0.09 -0.04 2.15 2.32 2keeA16 GLN 37 HB3 0.10 -0.06 0.01 -0.04 2.02 2.03 2keeA16 GLN 37 HG2 0.29 0.01 -0.06 -0.04 2.40 2.60 2keeA16 GLN 37 HG3 0.12 0.11 -0.69 -0.04 2.39 1.89 2keeA16 GLN 37 HE21 0.08 0.60 -0.14 -0.04 6.97 7.46 2keeA16 GLN 37 HE22 0.08 -0.12 -0.07 -0.04 7.69 7.53 2keeA16 ILE 38 H -0.02 0.28 0.16 -0.55 8.25 8.12 2keeA16 ILE 38 HA 0.03 0.21 1.08 -0.75 4.18 4.75 2keeA16 ILE 38 HB -0.09 -0.08 0.03 -0.04 1.89 1.71 2keeA16 ILE 38 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 2keeA16 ILE 38 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.96 2keeA16 ILE 38 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 2keeA16 ILE 38 HD13 0.05 0.01 -0.11 -0.04 0.88 0.78 2keeA16 VAL 39 H 0.05 0.99 0.46 -0.55 8.24 9.20 2keeA16 VAL 39 HA 0.05 0.12 1.01 -0.75 4.13 4.55 2keeA16 VAL 39 HB 0.09 -0.03 0.06 -0.04 2.12 2.19 2keeA16 VAL 39 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.61 2keeA16 VAL 39 HG23 0.03 0.01 -0.21 -0.04 0.95 0.75 2keeA16 ALA 40 H 0.07 0.89 0.38 -0.55 8.40 9.20 2keeA16 ALA 40 HA 0.13 0.56 1.26 -0.75 4.34 5.54 2keeA16 ALA 40 HB3 0.10 -0.04 -0.05 -0.04 1.41 1.38 2keeA16 ARG 41 H 0.12 0.39 0.36 -0.55 8.46 8.78 2keeA16 ARG 41 HA 0.05 0.30 1.20 -0.75 4.34 5.14 2keeA16 ARG 41 HB2 0.01 0.00 -0.02 -0.04 1.90 1.84 2keeA16 ARG 41 HB3 0.06 -0.11 0.07 -0.04 1.80 1.78 2keeA16 ARG 41 HG2 0.02 0.12 -0.32 -0.04 1.67 1.44 2keeA16 ARG 41 HG3 0.01 -0.01 -0.43 -0.04 1.67 1.20 2keeA16 ARG 41 HD2 -0.06 -0.06 -0.07 -0.04 3.22 2.98 2keeA16 ARG 41 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 2keeA16 LEU 42 H 0.04 0.81 0.15 -0.55 8.37 8.82 2keeA16 LEU 42 HA 0.02 0.34 0.75 -0.75 4.35 4.70 2keeA16 LEU 42 HB2 0.03 -0.13 0.13 -0.04 1.64 1.63 2keeA16 LEU 42 HB3 0.03 -0.18 0.15 -0.04 1.64 1.60 2keeA16 LEU 42 HG 0.06 0.21 0.05 -0.04 1.64 1.91 2keeA16 LEU 42 HD13 0.06 -0.01 0.02 -0.04 0.93 0.97 2keeA16 LEU 42 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 2keeA16 LYS 43 H -0.00 0.81 0.35 -0.55 8.42 9.02 2keeA16 LYS 43 HA 0.01 0.15 0.54 -0.75 4.32 4.26 2keeA16 LYS 43 HB2 -0.01 -0.08 0.13 -0.04 1.87 1.86 2keeA16 LYS 43 HB3 -0.01 0.04 0.00 -0.04 1.79 1.79 2keeA16 LYS 43 HG2 -0.00 0.00 -0.15 -0.04 1.46 1.27 2keeA16 LYS 43 HG3 -0.01 0.01 -0.55 -0.04 1.46 0.87 2keeA16 LYS 43 HD2 -0.03 0.15 -0.33 -0.04 1.69 1.44 2keeA16 LYS 43 HD3 -0.04 0.17 -0.06 -0.04 1.68 1.71 2keeA16 LYS 43 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.84 2keeA16 LYS 43 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2keeA16 ASN 44 H 0.00 0.06 0.10 -0.55 8.53 8.14 2keeA16 ASN 44 HA 0.00 0.24 0.59 -0.75 4.76 4.84 2keeA16 ASN 44 HB2 0.01 -0.07 0.13 -0.04 2.88 2.90 2keeA16 ASN 44 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 2keeA16 ASN 44 HD21 -0.01 -0.09 0.11 -0.04 7.03 6.99 2keeA16 ASN 44 HD22 -0.02 0.07 0.00 -0.04 7.74 7.75 2keeA16 ASN 45 H 0.02 -0.04 -0.07 -0.55 8.53 7.89 2keeA16 ASN 45 HA 0.02 0.21 0.56 -0.75 4.76 4.80 2keeA16 ASN 45 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 2keeA16 ASN 45 HB3 0.03 0.05 0.10 -0.04 2.79 2.94 2keeA16 ASN 45 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 2keeA16 ASN 45 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2keeA16 ASN 46 H 0.02 -0.03 -0.57 -0.55 8.53 7.40 2keeA16 ASN 46 HA 0.01 0.34 0.29 -0.75 4.76 4.65 2keeA16 ASN 46 HB2 0.01 0.05 -0.24 -0.04 2.88 2.66 2keeA16 ASN 46 HB3 0.01 0.12 -0.03 -0.04 2.79 2.84 2keeA16 ASN 46 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2keeA16 ASN 46 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2keeA16 ARG 47 H 0.03 -0.08 -0.69 -0.55 8.46 7.16 2keeA16 ARG 47 HA 0.03 0.16 0.50 -0.75 4.34 4.28 2keeA16 ARG 47 HB2 0.06 0.03 -0.00 -0.04 1.90 1.94 2keeA16 ARG 47 HB3 0.04 0.11 0.02 -0.04 1.80 1.93 2keeA16 ARG 47 HG2 0.05 -0.11 -0.01 -0.04 1.67 1.56 2keeA16 ARG 47 HG3 0.07 -0.04 -0.16 -0.04 1.67 1.50 2keeA16 ARG 47 HD2 0.09 0.03 -0.06 -0.04 3.22 3.23 2keeA16 ARG 47 HD3 0.05 0.06 -0.01 -0.04 3.22 3.28 2keeA16 GLN 48 H 0.03 0.22 0.19 -0.55 8.47 8.35 2keeA16 GLN 48 HA 0.04 0.27 1.22 -0.75 4.36 5.13 2keeA16 GLN 48 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 2keeA16 GLN 48 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.12 2keeA16 GLN 48 HG2 0.02 0.00 -0.36 -0.04 2.40 2.02 2keeA16 GLN 48 HG3 0.03 -0.04 -0.46 -0.04 2.39 1.88 2keeA16 GLN 48 HE21 -0.09 0.02 -0.05 -0.04 6.97 6.81 2keeA16 GLN 48 HE22 -0.17 0.01 -0.08 -0.04 7.69 7.41 2keeA16 VAL 49 H 0.05 0.83 0.39 -0.55 8.24 8.96 2keeA16 VAL 49 HA -0.03 0.18 0.90 -0.75 4.13 4.43 2keeA16 VAL 49 HB 0.08 -0.02 -0.05 -0.04 2.12 2.10 2keeA16 VAL 49 HG13 0.02 0.05 -0.01 -0.04 0.97 0.99 2keeA16 VAL 49 HG23 0.12 0.00 -0.35 -0.04 0.95 0.68 2keeA16 CYS 50 H -0.16 0.18 0.20 -0.55 8.50 8.17 2keeA16 CYS 50 HA 0.05 0.19 0.82 -0.75 4.58 4.88 2keeA16 CYS 50 HB2 -0.11 0.17 0.23 -0.04 2.97 3.22 2keeA16 CYS 50 HB3 0.22 0.09 0.05 -0.04 2.97 3.29 2keeA16 ILE 51 H 0.06 1.05 0.49 -0.55 8.25 9.29 2keeA16 ILE 51 HA 0.06 -0.05 0.77 -0.75 4.18 4.21 2keeA16 ILE 51 HB -0.10 0.04 -0.01 -0.04 1.89 1.79 2keeA16 ILE 51 HG12 0.13 -0.04 -0.13 -0.04 1.49 1.40 2keeA16 ILE 51 HG13 0.06 0.06 -0.11 -0.04 1.21 1.18 2keeA16 ILE 51 HG23 -0.21 0.01 -0.16 -0.04 0.93 0.54 2keeA16 ILE 51 HD13 0.12 -0.00 -0.18 -0.04 0.88 0.77 2keeA16 ASP 52 H -0.14 0.05 0.16 -0.55 8.40 7.93 2keeA16 ASP 52 HA -1.33 0.27 0.69 -0.75 4.63 3.50 2keeA16 ASP 52 HB2 -0.33 0.06 0.11 -0.04 2.71 2.51 2keeA16 ASP 52 HB3 -0.17 0.00 0.24 -0.04 2.70 2.73 2keeA16 PRO 53 HA -0.24 0.05 0.29 -0.51 4.44 4.03 2keeA16 PRO 53 HB2 -0.14 0.02 0.01 -0.04 2.28 2.13 2keeA16 PRO 53 HB3 -0.15 0.07 0.09 -0.04 2.02 1.99 2keeA16 PRO 53 HG2 -0.21 -0.03 0.07 -0.04 2.03 1.81 2keeA16 PRO 53 HG3 -0.16 0.25 0.15 -0.04 2.03 2.23 2keeA16 PRO 53 HD2 -0.89 0.02 0.29 -0.04 3.68 3.07 2keeA16 PRO 53 HD3 -0.50 0.31 0.34 -0.04 3.65 3.76 2keeA16 LYS 54 H -0.24 0.03 -0.54 -0.55 8.42 7.11 2keeA16 LYS 54 HA -0.11 0.22 0.59 -0.75 4.32 4.26 2keeA16 LYS 54 HB2 -0.10 -0.03 0.00 -0.04 1.87 1.70 2keeA16 LYS 54 HB3 -0.07 0.02 0.09 -0.04 1.79 1.79 2keeA16 LYS 54 HG2 -0.07 0.06 -0.05 -0.04 1.46 1.36 2keeA16 LYS 54 HG3 -0.11 -0.05 -0.05 -0.04 1.46 1.20 2keeA16 LYS 54 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2keeA16 LYS 54 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.62 2keeA16 LYS 54 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 2keeA16 LYS 54 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2keeA16 LEU 55 H -0.23 0.33 -0.26 -0.55 8.37 7.67 2keeA16 LEU 55 HA -0.09 0.04 0.50 -0.75 4.35 4.05 2keeA16 LEU 55 HB2 -0.50 0.13 0.13 -0.04 1.64 1.36 2keeA16 LEU 55 HB3 -0.48 -0.21 0.05 -0.04 1.64 0.96 2keeA16 LEU 55 HG -0.14 0.00 0.19 -0.04 1.64 1.65 2keeA16 LEU 55 HD13 0.04 0.03 0.07 -0.04 0.93 1.04 2keeA16 LEU 55 HD23 0.06 0.10 0.17 -0.04 0.89 1.18 2keeA16 LYS 56 H -0.00 0.17 0.24 -0.55 8.42 8.28 2keeA16 LYS 56 HA -0.02 0.20 0.38 -0.75 4.32 4.11 2keeA16 LYS 56 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2keeA16 LYS 56 HB3 0.09 -0.05 0.17 -0.04 1.79 1.96 2keeA16 LYS 56 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.37 2keeA16 LYS 56 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 2keeA16 LYS 56 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 2keeA16 LYS 56 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 2keeA16 LYS 56 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2keeA16 LYS 56 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 2keeA16 TRP 57 H 0.17 0.10 -0.05 -0.55 7.97 7.63 2keeA16 TRP 57 HA 0.00 0.17 0.52 -0.75 4.62 4.55 2keeA16 TRP 57 HB2 -0.02 0.05 0.08 -0.04 3.23 3.31 2keeA16 TRP 57 HB3 -0.03 0.03 0.11 -0.04 3.23 3.29 2keeA16 TRP 57 HD1 -0.07 -0.01 0.10 -0.04 7.22 7.19 2keeA16 TRP 57 HE1 -0.10 0.16 -0.05 -0.04 10.20 10.17 2keeA16 TRP 57 HE3 -0.04 0.02 -0.19 -0.04 7.59 7.33 2keeA16 TRP 57 HZ2 -0.10 -0.03 -0.31 -0.04 7.44 6.96 2keeA16 TRP 57 HZ3 -0.30 0.09 -0.12 -0.04 7.13 6.76 2keeA16 TRP 57 HH2 -0.21 0.06 -0.19 -0.04 7.19 6.81 2keeA16 ILE 58 H -0.70 0.03 -0.53 -0.55 8.25 6.50 2keeA16 ILE 58 HA -0.63 0.07 0.45 -0.75 4.18 3.31 2keeA16 ILE 58 HB -0.52 0.17 0.01 -0.04 1.89 1.51 2keeA16 ILE 58 HG12 -2.07 -0.14 -0.08 -0.04 1.49 -0.84 2keeA16 ILE 58 HG13 -0.71 0.11 -0.09 -0.04 1.21 0.48 2keeA16 ILE 58 HG23 -0.26 0.01 -0.12 -0.04 0.93 0.53 2keeA16 ILE 58 HD13 -1.10 0.00 -0.12 -0.04 0.88 -0.38 2keeA16 GLN 59 H -0.16 0.41 -0.28 -0.55 8.47 7.89 2keeA16 GLN 59 HA -0.08 0.05 0.45 -0.75 4.36 4.03 2keeA16 GLN 59 HB2 -0.03 0.16 0.16 -0.04 2.15 2.40 2keeA16 GLN 59 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 2keeA16 GLN 59 HG2 -0.07 -0.01 0.01 -0.04 2.40 2.28 2keeA16 GLN 59 HG3 -0.10 0.32 -0.05 -0.04 2.39 2.52 2keeA16 GLN 59 HE21 -0.06 0.30 -0.19 -0.04 6.97 6.98 2keeA16 GLN 59 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 2keeA16 GLU 60 H 0.03 0.32 -0.21 -0.55 8.60 8.19 2keeA16 GLU 60 HA 0.03 0.06 0.39 -0.75 4.29 4.01 2keeA16 GLU 60 HB2 0.09 0.04 0.16 -0.04 2.09 2.34 2keeA16 GLU 60 HB3 0.18 0.19 0.16 -0.04 1.99 2.48 2keeA16 GLU 60 HG2 0.06 0.00 0.04 -0.04 2.34 2.40 2keeA16 GLU 60 HG3 0.11 -0.06 0.02 -0.04 2.34 2.37 2keeA16 TYR 61 H 0.14 0.46 -0.24 -0.55 8.29 8.11 2keeA16 TYR 61 HA 0.04 0.06 0.40 -0.75 4.56 4.31 2keeA16 TYR 61 HB2 0.09 -0.01 0.07 -0.04 3.06 3.17 2keeA16 TYR 61 HB3 -0.18 0.08 0.20 -0.04 2.98 3.04 2keeA16 TYR 61 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 2keeA16 TYR 61 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 2keeA16 LEU 62 H -0.03 0.76 -0.11 -0.55 8.37 8.45 2keeA16 LEU 62 HA -0.26 -0.00 0.42 -0.75 4.35 3.76 2keeA16 LEU 62 HB2 -0.08 0.12 0.20 -0.04 1.64 1.84 2keeA16 LEU 62 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 2keeA16 LEU 62 HG -0.05 0.25 0.05 -0.04 1.64 1.85 2keeA16 LEU 62 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.75 2keeA16 LEU 62 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.69 2keeA16 GLU 63 H -0.06 0.66 -0.13 -0.55 8.60 8.52 2keeA16 GLU 63 HA -0.06 -0.03 0.49 -0.75 4.29 3.94 2keeA16 GLU 63 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.15 2keeA16 GLU 63 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.02 2keeA16 GLU 63 HG2 -0.01 0.15 0.24 -0.04 2.34 2.68 2keeA16 GLU 63 HG3 -0.01 0.09 -0.08 -0.04 2.34 2.30 2keeA16 LYS 64 H -0.10 0.27 -0.76 -0.55 8.42 7.28 2keeA16 LYS 64 HA -0.05 0.40 0.96 -0.75 4.32 4.87 2keeA16 LYS 64 HB2 -0.05 0.05 0.07 -0.04 1.87 1.90 2keeA16 LYS 64 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2keeA16 LYS 64 HG2 0.00 0.24 -0.05 -0.04 1.46 1.61 2keeA16 LYS 64 HG3 0.03 -0.12 -0.02 -0.04 1.46 1.32 2keeA16 LYS 64 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 2keeA16 LYS 64 HD3 -0.02 0.19 -0.14 -0.04 1.68 1.67 2keeA16 LYS 64 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2keeA16 LYS 64 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 2keeA16 ALA 65 H -0.21 0.15 -0.11 -0.55 8.40 7.69 2keeA16 ALA 65 HA -0.18 0.13 0.75 -0.75 4.34 4.28 2keeA16 ALA 65 HB3 -0.40 -0.02 0.04 -0.04 1.41 0.99 2keeA16 LEU 66 H -0.12 0.64 0.15 -0.55 8.37 8.49 2keeA16 LEU 66 HA -0.07 0.08 0.58 -0.75 4.35 4.18 2keeA16 LEU 66 HB2 -0.06 -0.02 0.13 -0.04 1.64 1.65 2keeA16 LEU 66 HB3 -0.05 -0.04 0.00 -0.04 1.64 1.51 2keeA16 LEU 66 HG -0.10 0.16 0.08 -0.04 1.64 1.74 2keeA16 LEU 66 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2keeA16 LEU 66 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 2keeA16 ASN 67 H -0.06 0.17 -0.18 -0.55 8.53 7.91 2keeA16 ASN 67 HA -0.03 0.02 0.78 -0.75 4.76 4.77 2keeA16 ASN 67 HB2 -0.03 -0.11 0.10 -0.04 2.88 2.80 2keeA16 ASN 67 HB3 -0.03 0.51 0.32 -0.04 2.79 3.54 2keeA16 ASN 67 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 2keeA16 ASN 67 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65 2keeA16 LYS 68 H -0.03 0.15 -0.05 -0.55 8.42 7.94 2keeA16 LYS 68 HA -0.03 0.31 0.71 -0.75 4.32 4.56 2keeA16 LYS 68 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 2keeA16 LYS 68 HB3 -0.05 0.23 -0.32 -0.04 1.79 1.61 2keeA16 LYS 68 HG2 -0.03 0.11 -0.12 -0.04 1.46 1.38 2keeA16 LYS 68 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.31 2keeA16 LYS 68 HD2 -0.05 0.23 -0.06 -0.04 1.69 1.77 2keeA16 LYS 68 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.55 2keeA16 LYS 68 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 2keeA16 LYS 68 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95