============================================================================= 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 16.422 -13.249 10.862 -99.200 -91.000 PHE 13 1.000 3.415 -16.875 12.065 -99.200 -91.000 PHE 14 1.000 2.398 -12.680 5.414 -99.200 -91.000 HIS 17 0.900 -8.137 -18.908 3.931 -99.200 -91.000 HIS 25 0.900 -5.634 2.997 5.562 -99.200 -91.000 TRP 57 1.040 -8.638 -9.829 -0.593 -99.200 -91.000 TRP6 57 1.020 -8.395 -7.768 0.520 -99.200 -91.000 TYR 61 0.840 -6.165 -1.710 -3.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k03A17 LYS 1 H 0.00 0.00 0.11 -0.55 8.42 7.97 2k03A17 LYS 1 HA 0.00 -0.03 0.15 -0.75 4.32 3.69 2k03A17 LYS 1 HB2 0.00 -0.04 -0.06 -0.04 1.87 1.73 2k03A17 LYS 1 HB3 0.00 0.05 -0.10 -0.04 1.79 1.70 2k03A17 LYS 1 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2k03A17 LYS 1 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 2k03A17 LYS 1 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 2k03A17 LYS 1 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2k03A17 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2k03A17 LYS 1 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2k03A17 PRO 2 HA -0.00 0.06 0.30 -0.51 4.44 4.29 2k03A17 PRO 2 HB2 -0.01 0.04 0.16 -0.04 2.28 2.43 2k03A17 PRO 2 HB3 -0.00 0.04 0.00 -0.04 2.02 2.02 2k03A17 PRO 2 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 2k03A17 PRO 2 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2k03A17 PRO 2 HD2 0.00 0.12 0.08 -0.04 3.68 3.84 2k03A17 PRO 2 HD3 0.00 0.09 0.13 -0.04 3.65 3.84 2k03A17 VAL 3 H -0.01 0.34 0.17 -0.55 8.24 8.19 2k03A17 VAL 3 HA -0.01 0.18 0.82 -0.75 4.13 4.36 2k03A17 VAL 3 HB -0.01 -0.00 0.23 -0.04 2.12 2.30 2k03A17 VAL 3 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 2k03A17 VAL 3 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2k03A17 SER 4 H -0.02 0.37 -0.06 -0.55 8.46 8.19 2k03A17 SER 4 HA -0.02 0.08 0.52 -0.75 4.49 4.31 2k03A17 SER 4 HB2 -0.03 0.02 -0.10 -0.04 3.95 3.81 2k03A17 SER 4 HB3 -0.02 0.17 -0.18 -0.04 3.93 3.86 2k03A17 LEU 5 H -0.04 0.15 0.07 -0.55 8.37 8.00 2k03A17 LEU 5 HA -0.09 0.19 0.94 -0.75 4.35 4.63 2k03A17 LEU 5 HB2 -0.10 0.03 0.09 -0.04 1.64 1.62 2k03A17 LEU 5 HB3 -0.06 -0.00 0.10 -0.04 1.64 1.63 2k03A17 LEU 5 HG -0.06 0.01 0.18 -0.04 1.64 1.74 2k03A17 LEU 5 HD13 -0.04 0.00 0.04 -0.04 0.93 0.89 2k03A17 LEU 5 HD23 -0.03 -0.01 0.10 -0.04 0.89 0.90 2k03A17 SER 6 H -0.13 0.50 0.21 -0.55 8.46 8.49 2k03A17 SER 6 HA -0.20 0.08 0.52 -0.75 4.49 4.14 2k03A17 SER 6 HB2 -0.04 0.00 -0.23 -0.04 3.95 3.65 2k03A17 SER 6 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2k03A17 TYR 7 H 0.05 0.11 0.13 -0.55 8.29 8.03 2k03A17 TYR 7 HA -0.01 0.32 0.83 -0.75 4.56 4.95 2k03A17 TYR 7 HB2 -0.02 -0.06 0.17 -0.04 3.06 3.11 2k03A17 TYR 7 HB3 -0.02 0.04 0.06 -0.04 2.98 3.02 2k03A17 TYR 7 HD2 -0.01 0.07 0.06 -0.04 7.15 7.23 2k03A17 TYR 7 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 2k03A17 ARG 8 H 0.08 0.40 0.20 -0.55 8.46 8.58 2k03A17 ARG 8 HA 0.04 0.14 0.83 -0.75 4.34 4.60 2k03A17 ARG 8 HB2 0.02 -0.00 0.03 -0.04 1.90 1.90 2k03A17 ARG 8 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.73 2k03A17 ARG 8 HG2 -0.00 0.12 -0.32 -0.04 1.67 1.43 2k03A17 ARG 8 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2k03A17 ARG 8 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.09 2k03A17 ARG 8 HD3 0.03 0.18 -0.39 -0.04 3.22 2.99 2k03A17 CYS 9 H 0.02 0.27 0.07 -0.55 8.50 8.31 2k03A17 CYS 9 HA 0.02 0.13 0.48 -0.75 4.58 4.46 2k03A17 CYS 9 HB2 -0.00 -0.08 -0.29 -0.04 2.97 2.56 2k03A17 CYS 9 HB3 0.03 0.14 -0.03 -0.04 2.97 3.07 2k03A17 PRO 10 HA 0.02 0.08 0.40 -0.51 4.44 4.43 2k03A17 PRO 10 HB2 0.02 0.02 -0.07 -0.04 2.28 2.22 2k03A17 PRO 10 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2k03A17 PRO 10 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 2k03A17 PRO 10 HG3 -0.00 0.11 0.03 -0.04 2.03 2.13 2k03A17 PRO 10 HD2 0.02 0.13 0.20 -0.04 3.68 4.00 2k03A17 PRO 10 HD3 0.01 0.12 0.05 -0.04 3.65 3.79 2k03A17 CYS 11 H 0.05 0.22 -0.34 -0.55 8.50 7.88 2k03A17 CYS 11 HA 0.06 0.08 0.36 -0.75 4.58 4.33 2k03A17 CYS 11 HB2 0.14 -0.07 -0.06 -0.04 2.97 2.94 2k03A17 CYS 11 HB3 0.13 0.26 0.12 -0.04 2.97 3.44 2k03A17 ARG 12 H 0.05 0.18 0.08 -0.55 8.46 8.21 2k03A17 ARG 12 HA -0.14 0.13 0.53 -0.75 4.34 4.10 2k03A17 ARG 12 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2k03A17 ARG 12 HB3 -0.41 0.03 0.05 -0.04 1.80 1.43 2k03A17 ARG 12 HG2 -0.05 0.03 -0.05 -0.04 1.67 1.55 2k03A17 ARG 12 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2k03A17 ARG 12 HD2 0.07 -0.01 0.00 -0.04 3.22 3.23 2k03A17 ARG 12 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2k03A17 PHE 13 H 0.11 0.11 -0.11 -0.55 8.34 7.90 2k03A17 PHE 13 HA -0.35 0.20 0.73 -0.75 4.62 4.44 2k03A17 PHE 13 HB2 -0.07 -0.03 -0.02 -0.04 3.15 2.98 2k03A17 PHE 13 HB3 -0.17 0.01 0.01 -0.04 3.06 2.86 2k03A17 PHE 13 HD2 -0.12 -0.05 -0.06 -0.04 7.28 7.01 2k03A17 PHE 13 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.24 2k03A17 PHE 13 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2k03A17 PHE 14 H -0.57 0.22 0.07 -0.55 8.34 7.52 2k03A17 PHE 14 HA 0.07 0.18 0.75 -0.75 4.62 4.87 2k03A17 PHE 14 HB2 0.01 0.05 -0.73 -0.04 3.15 2.45 2k03A17 PHE 14 HB3 0.02 0.06 -0.30 -0.04 3.06 2.79 2k03A17 PHE 14 HD2 -0.00 0.02 -0.30 -0.04 7.28 6.96 2k03A17 PHE 14 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.29 2k03A17 PHE 14 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2k03A17 GLU 15 H 0.19 0.83 0.25 -0.55 8.60 9.32 2k03A17 GLU 15 HA 0.11 0.02 0.32 -0.75 4.29 3.98 2k03A17 GLU 15 HB2 0.15 -0.06 0.03 -0.04 2.09 2.18 2k03A17 GLU 15 HB3 0.12 0.03 -0.02 -0.04 1.99 2.07 2k03A17 GLU 15 HG2 0.12 0.53 0.26 -0.04 2.34 3.22 2k03A17 GLU 15 HG3 0.10 -0.02 -0.00 -0.04 2.34 2.37 2k03A17 SER 16 H 0.16 0.24 0.25 -0.55 8.46 8.56 2k03A17 SER 16 HA 0.14 0.10 0.97 -0.75 4.49 4.95 2k03A17 SER 16 HB2 0.24 0.05 0.10 -0.04 3.95 4.29 2k03A17 SER 16 HB3 0.13 -0.03 0.21 -0.04 3.93 4.20 2k03A17 HIS 17 H 0.23 0.05 -0.23 -0.55 8.41 7.92 2k03A17 HIS 17 HA 0.12 0.17 0.80 -0.75 4.63 4.97 2k03A17 HIS 17 HB2 0.05 -0.02 0.14 -0.04 3.26 3.38 2k03A17 HIS 17 HB3 0.05 0.03 0.09 -0.04 3.20 3.33 2k03A17 HIS 17 HD2 0.05 -0.16 -0.38 -0.04 6.97 6.44 2k03A17 HIS 17 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2k03A17 VAL 18 H 0.24 0.29 -0.08 -0.55 8.24 8.15 2k03A17 VAL 18 HA 0.10 0.15 0.62 -0.75 4.13 4.25 2k03A17 VAL 18 HB 0.16 0.03 -0.23 -0.04 2.12 2.05 2k03A17 VAL 18 HG13 0.38 -0.00 -0.19 -0.04 0.97 1.11 2k03A17 VAL 18 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 2k03A17 ALA 19 H -0.03 0.18 0.07 -0.55 8.40 8.08 2k03A17 ALA 19 HA -0.34 0.09 0.51 -0.75 4.34 3.85 2k03A17 ALA 19 HB3 -0.14 0.03 0.04 -0.04 1.41 1.29 2k03A17 ARG 20 H -0.94 0.17 0.17 -0.55 8.46 7.31 2k03A17 ARG 20 HA -1.87 0.10 0.34 -0.75 4.34 2.16 2k03A17 ARG 20 HB2 -1.06 0.00 0.12 -0.04 1.90 0.93 2k03A17 ARG 20 HB3 -0.50 -0.06 0.16 -0.04 1.80 1.36 2k03A17 ARG 20 HG2 -0.14 0.02 -0.05 -0.04 1.67 1.45 2k03A17 ARG 20 HG3 -0.21 0.07 -0.42 -0.04 1.67 1.07 2k03A17 ARG 20 HD2 0.12 0.07 -0.06 -0.04 3.22 3.31 2k03A17 ARG 20 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 2k03A17 ALA 21 H -0.31 0.04 -0.16 -0.55 8.40 7.43 2k03A17 ALA 21 HA -0.11 0.14 0.22 -0.75 4.34 3.83 2k03A17 ALA 21 HB3 -0.10 0.01 0.05 -0.04 1.41 1.32 2k03A17 ASN 22 H -0.19 0.19 -0.91 -0.55 8.53 7.07 2k03A17 ASN 22 HA -0.05 0.19 0.75 -0.75 4.76 4.90 2k03A17 ASN 22 HB2 -0.07 -0.09 -0.06 -0.04 2.88 2.62 2k03A17 ASN 22 HB3 -0.06 0.11 0.02 -0.04 2.79 2.81 2k03A17 ASN 22 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 2k03A17 ASN 22 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 2k03A17 VAL 23 H -0.08 0.43 -0.03 -0.55 8.24 8.01 2k03A17 VAL 23 HA -0.01 0.17 1.00 -0.75 4.13 4.53 2k03A17 VAL 23 HB 0.04 -0.00 0.06 -0.04 2.12 2.17 2k03A17 VAL 23 HG13 0.17 -0.00 -0.16 -0.04 0.97 0.93 2k03A17 VAL 23 HG23 0.13 0.04 -0.20 -0.04 0.95 0.89 2k03A17 LYS 24 H -0.07 0.81 0.37 -0.55 8.42 8.97 2k03A17 LYS 24 HA 0.01 0.05 0.57 -0.75 4.32 4.20 2k03A17 LYS 24 HB2 -0.35 -0.18 0.25 -0.04 1.87 1.55 2k03A17 LYS 24 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 2k03A17 LYS 24 HG2 -0.07 0.20 -0.36 -0.04 1.46 1.20 2k03A17 LYS 24 HG3 -0.11 -0.08 -0.06 -0.04 1.46 1.17 2k03A17 LYS 24 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 2k03A17 LYS 24 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 2k03A17 LYS 24 HE2 -0.02 0.45 -0.17 -0.04 2.99 3.21 2k03A17 LYS 24 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.80 2k03A17 HIS 25 H -0.21 0.15 0.23 -0.55 8.41 8.04 2k03A17 HIS 25 HA 0.03 0.16 0.62 -0.75 4.63 4.69 2k03A17 HIS 25 HB2 0.03 -0.03 0.14 -0.04 3.26 3.36 2k03A17 HIS 25 HB3 0.03 0.10 -0.23 -0.04 3.20 3.06 2k03A17 HIS 25 HD2 0.00 0.10 -0.62 -0.04 6.97 6.40 2k03A17 HIS 25 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2k03A17 LEU 26 H 0.17 0.21 0.16 -0.55 8.37 8.36 2k03A17 LEU 26 HA 0.01 0.20 0.90 -0.75 4.35 4.71 2k03A17 LEU 26 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2k03A17 LEU 26 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.46 2k03A17 LEU 26 HG -0.30 -0.02 -0.16 -0.04 1.64 1.12 2k03A17 LEU 26 HD13 -0.59 0.01 -0.07 -0.04 0.93 0.24 2k03A17 LEU 26 HD23 -0.13 0.03 -0.25 -0.04 0.89 0.50 2k03A17 LYS 27 H 0.03 0.44 0.27 -0.55 8.42 8.61 2k03A17 LYS 27 HA 0.04 0.12 0.74 -0.75 4.32 4.47 2k03A17 LYS 27 HB2 0.15 0.03 0.02 -0.04 1.87 2.02 2k03A17 LYS 27 HB3 0.08 0.14 0.16 -0.04 1.79 2.13 2k03A17 LYS 27 HG2 0.03 -0.06 -0.22 -0.04 1.46 1.17 2k03A17 LYS 27 HG3 0.03 0.03 -0.07 -0.04 1.46 1.40 2k03A17 LYS 27 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.60 2k03A17 LYS 27 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 2k03A17 LYS 27 HE2 0.07 -0.00 -0.06 -0.04 2.99 2.95 2k03A17 LYS 27 HE3 0.16 0.00 -0.07 -0.04 2.99 3.03 2k03A17 ILE 28 H -0.00 0.21 0.12 -0.55 8.25 8.02 2k03A17 ILE 28 HA -0.05 0.40 0.88 -0.75 4.18 4.66 2k03A17 ILE 28 HB -0.03 -0.01 0.04 -0.04 1.89 1.85 2k03A17 ILE 28 HG12 -0.06 -0.01 -0.25 -0.04 1.49 1.13 2k03A17 ILE 28 HG13 -0.02 -0.06 -0.15 -0.04 1.21 0.94 2k03A17 ILE 28 HG23 -0.06 0.02 -0.35 -0.04 0.93 0.50 2k03A17 ILE 28 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 2k03A17 LEU 29 H -0.04 0.79 0.31 -0.55 8.37 8.88 2k03A17 LEU 29 HA -0.02 0.10 0.62 -0.75 4.35 4.30 2k03A17 LEU 29 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 2k03A17 LEU 29 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.55 2k03A17 LEU 29 HG -0.01 0.15 0.07 -0.04 1.64 1.81 2k03A17 LEU 29 HD13 0.00 -0.05 -0.39 -0.04 0.93 0.46 2k03A17 LEU 29 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2k03A17 ASN 30 H -0.02 0.22 0.07 -0.55 8.53 8.26 2k03A17 ASN 30 HA -0.03 0.32 1.11 -0.75 4.76 5.40 2k03A17 ASN 30 HB2 -0.03 -0.10 -0.06 -0.04 2.88 2.65 2k03A17 ASN 30 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.87 2k03A17 ASN 30 HD21 -0.03 -0.07 -0.08 -0.04 7.03 6.80 2k03A17 ASN 30 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 2k03A17 THR 31 H -0.01 0.17 0.15 -0.55 8.28 8.05 2k03A17 THR 31 HA 0.00 0.18 0.80 -0.75 4.39 4.62 2k03A17 THR 31 HB 0.02 0.26 -0.02 -0.04 4.32 4.54 2k03A17 THR 31 HG23 0.01 -0.04 -0.17 -0.04 1.22 0.98 2k03A17 PRO 32 HA 0.03 0.06 0.48 -0.51 4.44 4.50 2k03A17 PRO 32 HB2 0.00 0.03 0.32 -0.04 2.28 2.59 2k03A17 PRO 32 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 2k03A17 PRO 32 HG2 -0.01 0.06 0.18 -0.04 2.03 2.22 2k03A17 PRO 32 HG3 -0.00 0.04 0.14 -0.04 2.03 2.17 2k03A17 PRO 32 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2k03A17 PRO 32 HD3 0.00 0.14 0.29 -0.04 3.65 4.04 2k03A17 ASN 33 H 0.05 0.38 0.43 -0.55 8.53 8.84 2k03A17 ASN 33 HA 0.10 -0.03 0.27 -0.75 4.76 4.35 2k03A17 ASN 33 HB2 0.30 0.16 0.50 -0.04 2.88 3.80 2k03A17 ASN 33 HB3 0.08 0.06 -0.17 -0.04 2.79 2.71 2k03A17 ASN 33 HD21 -0.04 0.02 -0.29 -0.04 7.03 6.68 2k03A17 ASN 33 HD22 -0.14 -0.03 -0.06 -0.04 7.74 7.48 2k03A17 CYS 34 H 0.03 0.50 0.28 -0.55 8.50 8.76 2k03A17 CYS 34 HA 0.04 0.17 0.99 -0.75 4.58 5.03 2k03A17 CYS 34 HB2 0.02 -0.01 0.16 -0.04 2.97 3.10 2k03A17 CYS 34 HB3 0.06 -0.04 0.12 -0.04 2.97 3.08 2k03A17 ALA 35 H 0.03 0.07 0.16 -0.55 8.40 8.11 2k03A17 ALA 35 HA -0.04 0.10 0.41 -0.75 4.34 4.06 2k03A17 ALA 35 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.30 2k03A17 CYS 36 H -0.11 0.11 0.06 -0.55 8.50 8.02 2k03A17 CYS 36 HA -0.08 0.13 0.50 -0.75 4.58 4.38 2k03A17 CYS 36 HB2 -0.10 -0.03 0.19 -0.04 2.97 3.00 2k03A17 CYS 36 HB3 -0.07 0.03 0.03 -0.04 2.97 2.92 2k03A17 GLN 37 H -0.11 0.63 0.21 -0.55 8.47 8.64 2k03A17 GLN 37 HA -0.33 -0.05 0.29 -0.75 4.36 3.51 2k03A17 GLN 37 HB2 -0.07 0.11 0.23 -0.04 2.15 2.37 2k03A17 GLN 37 HB3 -0.12 -0.03 -0.04 -0.04 2.02 1.80 2k03A17 GLN 37 HG2 -0.38 -0.11 -0.08 -0.04 2.40 1.79 2k03A17 GLN 37 HG3 -0.12 0.35 0.00 -0.04 2.39 2.58 2k03A17 GLN 37 HE21 0.32 -0.09 -0.14 -0.04 6.97 7.01 2k03A17 GLN 37 HE22 0.18 0.57 0.03 -0.04 7.69 8.42 2k03A17 ILE 38 H -0.22 0.24 0.26 -0.55 8.25 7.98 2k03A17 ILE 38 HA -0.08 0.30 0.95 -0.75 4.18 4.60 2k03A17 ILE 38 HB -0.18 -0.05 0.05 -0.04 1.89 1.68 2k03A17 ILE 38 HG12 -0.12 0.02 -0.16 -0.04 1.49 1.19 2k03A17 ILE 38 HG13 -0.18 0.08 0.08 -0.04 1.21 1.14 2k03A17 ILE 38 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.59 2k03A17 ILE 38 HD13 -0.19 -0.00 -0.03 -0.04 0.88 0.61 2k03A17 VAL 39 H -0.03 1.05 0.48 -0.55 8.24 9.19 2k03A17 VAL 39 HA 0.00 0.04 1.12 -0.75 4.13 4.54 2k03A17 VAL 39 HB 0.01 0.01 0.10 -0.04 2.12 2.21 2k03A17 VAL 39 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.76 2k03A17 VAL 39 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 2k03A17 ALA 40 H 0.01 0.70 0.41 -0.55 8.40 8.97 2k03A17 ALA 40 HA -0.08 0.24 1.11 -0.75 4.34 4.85 2k03A17 ALA 40 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2k03A17 ARG 41 H -0.26 0.18 0.26 -0.55 8.46 8.09 2k03A17 ARG 41 HA -0.05 0.08 1.14 -0.75 4.34 4.76 2k03A17 ARG 41 HB2 -0.24 -0.07 0.17 -0.04 1.90 1.72 2k03A17 ARG 41 HB3 -0.07 0.18 0.08 -0.04 1.80 1.95 2k03A17 ARG 41 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.56 2k03A17 ARG 41 HG3 -0.12 -0.03 -0.06 -0.04 1.67 1.42 2k03A17 ARG 41 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2k03A17 ARG 41 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 2k03A17 LEU 42 H -0.02 0.37 0.51 -0.55 8.37 8.68 2k03A17 LEU 42 HA -0.02 0.13 0.96 -0.75 4.35 4.66 2k03A17 LEU 42 HB2 -0.00 0.14 0.18 -0.04 1.64 1.91 2k03A17 LEU 42 HB3 -0.01 0.05 0.13 -0.04 1.64 1.78 2k03A17 LEU 42 HG 0.01 -0.12 -0.08 -0.04 1.64 1.41 2k03A17 LEU 42 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2k03A17 LEU 42 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.64 2k03A17 LYS 43 H -0.02 0.76 0.31 -0.55 8.42 8.91 2k03A17 LYS 43 HA -0.01 0.03 0.35 -0.75 4.32 3.94 2k03A17 LYS 43 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 2k03A17 LYS 43 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2k03A17 LYS 43 HG2 -0.00 -0.05 -0.12 -0.04 1.46 1.24 2k03A17 LYS 43 HG3 -0.02 -0.06 -0.63 -0.04 1.46 0.71 2k03A17 LYS 43 HD2 -0.01 0.15 -0.14 -0.04 1.69 1.65 2k03A17 LYS 43 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.47 2k03A17 LYS 43 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2k03A17 LYS 43 HE3 -0.00 -0.07 -0.00 -0.04 2.99 2.87 2k03A17 ASN 44 H -0.00 0.05 0.13 -0.55 8.53 8.16 2k03A17 ASN 44 HA 0.00 0.00 0.30 -0.75 4.76 4.31 2k03A17 ASN 44 HB2 -0.00 0.25 0.23 -0.04 2.88 3.32 2k03A17 ASN 44 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.80 2k03A17 ASN 44 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 2k03A17 ASN 44 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 2k03A17 ASN 45 H 0.00 0.13 0.05 -0.55 8.53 8.16 2k03A17 ASN 45 HA 0.00 0.25 1.04 -0.75 4.76 5.29 2k03A17 ASN 45 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2k03A17 ASN 45 HB3 0.00 -0.02 0.22 -0.04 2.79 2.95 2k03A17 ASN 45 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 2k03A17 ASN 45 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2k03A17 ASN 46 H -0.00 0.32 -0.20 -0.55 8.53 8.11 2k03A17 ASN 46 HA 0.00 0.18 0.88 -0.75 4.76 5.06 2k03A17 ASN 46 HB2 -0.00 -0.00 -0.23 -0.04 2.88 2.61 2k03A17 ASN 46 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 2k03A17 ASN 46 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 2k03A17 ASN 46 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 2k03A17 ARG 47 H -0.00 0.30 0.18 -0.55 8.46 8.39 2k03A17 ARG 47 HA 0.01 0.15 0.54 -0.75 4.34 4.27 2k03A17 ARG 47 HB2 0.01 -0.03 0.25 -0.04 1.90 2.08 2k03A17 ARG 47 HB3 0.01 0.11 -0.11 -0.04 1.80 1.77 2k03A17 ARG 47 HG2 0.01 0.01 -0.28 -0.04 1.67 1.37 2k03A17 ARG 47 HG3 0.01 0.01 -0.05 -0.04 1.67 1.61 2k03A17 ARG 47 HD2 0.01 0.03 -0.16 -0.04 3.22 3.06 2k03A17 ARG 47 HD3 0.00 -0.07 -0.05 -0.04 3.22 3.06 2k03A17 GLN 48 H 0.01 0.28 0.27 -0.55 8.47 8.49 2k03A17 GLN 48 HA 0.00 0.00 1.00 -0.75 4.36 4.61 2k03A17 GLN 48 HB2 -0.01 0.24 0.15 -0.04 2.15 2.49 2k03A17 GLN 48 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.95 2k03A17 GLN 48 HG2 0.01 0.02 -0.05 -0.04 2.40 2.33 2k03A17 GLN 48 HG3 0.01 -0.06 0.06 -0.04 2.39 2.36 2k03A17 GLN 48 HE21 0.02 -0.04 -0.14 -0.04 6.97 6.78 2k03A17 GLN 48 HE22 0.03 -0.03 -0.17 -0.04 7.69 7.49 2k03A17 VAL 49 H 0.02 0.67 0.37 -0.55 8.24 8.75 2k03A17 VAL 49 HA 0.05 0.13 0.68 -0.75 4.13 4.23 2k03A17 VAL 49 HB 0.07 -0.01 0.13 -0.04 2.12 2.27 2k03A17 VAL 49 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 2k03A17 VAL 49 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.82 2k03A17 CYS 50 H 0.08 0.15 0.23 -0.55 8.50 8.41 2k03A17 CYS 50 HA 0.04 0.12 1.13 -0.75 4.58 5.13 2k03A17 CYS 50 HB2 0.15 0.01 0.21 -0.04 2.97 3.29 2k03A17 CYS 50 HB3 0.11 0.09 -0.02 -0.04 2.97 3.10 2k03A17 ILE 51 H -0.00 0.97 0.47 -0.55 8.25 9.14 2k03A17 ILE 51 HA 0.10 0.15 0.64 -0.75 4.18 4.32 2k03A17 ILE 51 HB -0.15 0.02 -0.06 -0.04 1.89 1.65 2k03A17 ILE 51 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 2k03A17 ILE 51 HG13 0.04 0.00 -0.14 -0.04 1.21 1.07 2k03A17 ILE 51 HG23 -0.23 0.02 -0.05 -0.04 0.93 0.62 2k03A17 ILE 51 HD13 0.18 -0.01 -0.30 -0.04 0.88 0.72 2k03A17 ASP 52 H 0.07 0.50 0.13 -0.55 8.40 8.56 2k03A17 ASP 52 HA -0.03 0.15 0.53 -0.75 4.63 4.53 2k03A17 ASP 52 HB2 0.25 0.09 -0.12 -0.04 2.71 2.89 2k03A17 ASP 52 HB3 0.02 -0.12 0.17 -0.04 2.70 2.72 2k03A17 PRO 53 HA -0.24 0.10 0.36 -0.51 4.44 4.15 2k03A17 PRO 53 HB2 -0.18 -0.01 -0.05 -0.04 2.28 1.99 2k03A17 PRO 53 HB3 -0.23 0.48 0.18 -0.04 2.02 2.41 2k03A17 PRO 53 HG2 -0.34 -0.02 -0.01 -0.04 2.03 1.61 2k03A17 PRO 53 HG3 -0.48 0.02 -0.29 -0.04 2.03 1.23 2k03A17 PRO 53 HD2 -0.74 0.04 0.20 -0.04 3.68 3.14 2k03A17 PRO 53 HD3 -0.81 0.29 0.28 -0.04 3.65 3.38 2k03A17 LYS 54 H -0.12 -0.00 -0.55 -0.55 8.42 7.19 2k03A17 LYS 54 HA -0.10 0.27 0.86 -0.75 4.32 4.60 2k03A17 LYS 54 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.77 2k03A17 LYS 54 HB3 -0.03 0.04 0.12 -0.04 1.79 1.87 2k03A17 LYS 54 HG2 -0.06 0.11 -0.20 -0.04 1.46 1.27 2k03A17 LYS 54 HG3 -0.09 -0.12 -0.21 -0.04 1.46 1.00 2k03A17 LYS 54 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2k03A17 LYS 54 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2k03A17 LYS 54 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2k03A17 LYS 54 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2k03A17 LEU 55 H -0.19 0.47 -0.22 -0.55 8.37 7.89 2k03A17 LEU 55 HA -0.07 0.08 0.52 -0.75 4.35 4.13 2k03A17 LEU 55 HB2 -0.32 0.42 0.22 -0.04 1.64 1.92 2k03A17 LEU 55 HB3 -0.62 -0.20 -0.03 -0.04 1.64 0.75 2k03A17 LEU 55 HG -0.01 -0.03 0.21 -0.04 1.64 1.77 2k03A17 LEU 55 HD13 0.13 -0.03 0.00 -0.04 0.93 0.98 2k03A17 LEU 55 HD23 0.07 0.06 0.17 -0.04 0.89 1.15 2k03A17 LYS 56 H -0.01 0.19 0.22 -0.55 8.42 8.26 2k03A17 LYS 56 HA 0.00 0.14 0.33 -0.75 4.32 4.04 2k03A17 LYS 56 HB2 0.04 0.07 0.18 -0.04 1.87 2.13 2k03A17 LYS 56 HB3 0.13 -0.05 0.19 -0.04 1.79 2.02 2k03A17 LYS 56 HG2 0.07 0.04 0.02 -0.04 1.46 1.54 2k03A17 LYS 56 HG3 0.11 -0.01 -0.21 -0.04 1.46 1.31 2k03A17 LYS 56 HD2 0.05 0.03 0.00 -0.04 1.69 1.72 2k03A17 LYS 56 HD3 0.04 -0.04 0.10 -0.04 1.68 1.73 2k03A17 LYS 56 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2k03A17 LYS 56 HE3 0.02 -0.00 0.07 -0.04 2.99 3.03 2k03A17 TRP 57 H 0.24 0.12 -0.08 -0.55 7.97 7.70 2k03A17 TRP 57 HA 0.03 0.12 0.47 -0.75 4.62 4.49 2k03A17 TRP 57 HB2 0.03 0.06 0.06 -0.04 3.23 3.34 2k03A17 TRP 57 HB3 0.01 0.01 0.09 -0.04 3.23 3.31 2k03A17 TRP 57 HD1 -0.02 -0.05 0.07 -0.04 7.22 7.19 2k03A17 TRP 57 HE1 -0.01 0.13 0.03 -0.04 10.20 10.31 2k03A17 TRP 57 HE3 0.00 0.02 -0.17 -0.04 7.59 7.40 2k03A17 TRP 57 HZ2 -0.01 0.00 -0.28 -0.04 7.44 7.11 2k03A17 TRP 57 HZ3 -0.10 0.07 -0.11 -0.04 7.13 6.96 2k03A17 TRP 57 HH2 -0.05 0.04 -0.17 -0.04 7.19 6.97 2k03A17 ILE 58 H -0.61 0.10 -0.45 -0.55 8.25 6.73 2k03A17 ILE 58 HA -0.31 0.07 0.49 -0.75 4.18 3.67 2k03A17 ILE 58 HB -0.39 0.17 -0.04 -0.04 1.89 1.59 2k03A17 ILE 58 HG12 -1.56 -0.16 -0.06 -0.04 1.49 -0.33 2k03A17 ILE 58 HG13 -0.66 0.18 -0.05 -0.04 1.21 0.65 2k03A17 ILE 58 HG23 -0.25 -0.00 -0.10 -0.04 0.93 0.54 2k03A17 ILE 58 HD13 -0.97 -0.00 -0.11 -0.04 0.88 -0.24 2k03A17 GLN 59 H -0.12 0.60 -0.17 -0.55 8.47 8.24 2k03A17 GLN 59 HA -0.03 0.04 0.37 -0.75 4.36 3.98 2k03A17 GLN 59 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 2k03A17 GLN 59 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2k03A17 GLN 59 HG2 -0.07 0.28 -0.32 -0.04 2.40 2.24 2k03A17 GLN 59 HG3 -0.02 -0.05 -0.08 -0.04 2.39 2.20 2k03A17 GLN 59 HE21 -0.03 -0.03 0.02 -0.04 6.97 6.89 2k03A17 GLN 59 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 2k03A17 GLU 60 H 0.06 0.48 -0.12 -0.55 8.60 8.47 2k03A17 GLU 60 HA 0.05 0.01 0.33 -0.75 4.29 3.92 2k03A17 GLU 60 HB2 0.16 0.10 0.15 -0.04 2.09 2.46 2k03A17 GLU 60 HB3 0.10 0.00 -0.02 -0.04 1.99 2.04 2k03A17 GLU 60 HG2 0.07 0.08 0.07 -0.04 2.34 2.52 2k03A17 GLU 60 HG3 0.10 -0.06 -0.00 -0.04 2.34 2.34 2k03A17 TYR 61 H 0.18 0.34 -0.44 -0.55 8.29 7.82 2k03A17 TYR 61 HA 0.05 0.03 0.38 -0.75 4.56 4.27 2k03A17 TYR 61 HB2 0.10 0.09 0.16 -0.04 3.06 3.36 2k03A17 TYR 61 HB3 -0.02 0.10 0.22 -0.04 2.98 3.24 2k03A17 TYR 61 HD2 0.07 0.01 -0.13 -0.04 7.15 7.06 2k03A17 TYR 61 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 2k03A17 LEU 62 H 0.15 0.76 0.05 -0.55 8.37 8.78 2k03A17 LEU 62 HA 0.10 0.01 0.39 -0.75 4.35 4.09 2k03A17 LEU 62 HB2 0.02 0.05 0.17 -0.04 1.64 1.83 2k03A17 LEU 62 HB3 0.02 -0.04 0.04 -0.04 1.64 1.61 2k03A17 LEU 62 HG 0.01 0.40 0.08 -0.04 1.64 2.09 2k03A17 LEU 62 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2k03A17 LEU 62 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2k03A17 GLU 63 H 0.02 0.75 -0.06 -0.55 8.60 8.76 2k03A17 GLU 63 HA -0.00 -0.01 0.42 -0.75 4.29 3.94 2k03A17 GLU 63 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 2k03A17 GLU 63 HB3 0.00 -0.11 0.04 -0.04 1.99 1.89 2k03A17 GLU 63 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2k03A17 GLU 63 HG3 0.01 0.17 0.07 -0.04 2.34 2.54 2k03A17 LYS 64 H -0.02 0.54 -0.27 -0.55 8.42 8.11 2k03A17 LYS 64 HA -0.03 0.04 0.63 -0.75 4.32 4.20 2k03A17 LYS 64 HB2 -0.06 0.09 0.04 -0.04 1.87 1.90 2k03A17 LYS 64 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 2k03A17 LYS 64 HG2 -0.12 -0.15 0.00 -0.04 1.46 1.16 2k03A17 LYS 64 HG3 -0.19 0.30 0.28 -0.04 1.46 1.81 2k03A17 LYS 64 HD2 -0.38 -0.09 -0.06 -0.04 1.69 1.11 2k03A17 LYS 64 HD3 -0.19 0.13 -0.60 -0.04 1.68 0.98 2k03A17 LYS 64 HE2 -0.09 -0.09 -0.06 -0.04 2.99 2.70 2k03A17 LYS 64 HE3 -0.11 -0.05 -0.10 -0.04 2.99 2.69 2k03A17 CYS 65 H -0.11 0.55 -0.04 -0.55 8.50 8.36 2k03A17 CYS 65 HA -0.09 0.04 0.45 -0.75 4.58 4.23 2k03A17 CYS 65 HB2 -0.04 0.05 0.14 -0.04 2.97 3.08 2k03A17 CYS 65 HB3 -0.05 -0.07 0.06 -0.04 2.97 2.87 2k03A17 LEU 66 H -0.03 0.39 -0.30 -0.55 8.37 7.89 2k03A17 LEU 66 HA -0.01 0.01 0.51 -0.75 4.35 4.10 2k03A17 LEU 66 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 2k03A17 LEU 66 HB3 -0.01 -0.05 0.21 -0.04 1.64 1.75 2k03A17 LEU 66 HG -0.01 -0.08 -0.01 -0.04 1.64 1.51 2k03A17 LEU 66 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2k03A17 LEU 66 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2k03A17 ASN 67 H -0.02 0.66 0.10 -0.55 8.53 8.72 2k03A17 ASN 67 HA -0.01 0.16 0.83 -0.75 4.76 4.98 2k03A17 ASN 67 HB2 -0.01 -0.03 -0.09 -0.04 2.88 2.70 2k03A17 ASN 67 HB3 -0.01 -0.04 0.15 -0.04 2.79 2.85 2k03A17 ASN 67 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 2k03A17 ASN 67 HD22 -0.00 -0.05 -0.04 -0.04 7.74 7.60 2k03A17 LYS 68 H -0.01 0.29 0.16 -0.55 8.42 8.31 2k03A17 LYS 68 HA -0.01 0.08 0.13 -0.75 4.32 3.77 2k03A17 LYS 68 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2k03A17 LYS 68 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 2k03A17 LYS 68 HG2 -0.01 0.05 -0.47 -0.04 1.46 0.99 2k03A17 LYS 68 HG3 -0.01 0.02 0.00 -0.04 1.46 1.42 2k03A17 LYS 68 HD2 0.01 0.06 -0.01 -0.04 1.69 1.70 2k03A17 LYS 68 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2k03A17 LYS 68 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2k03A17 LYS 68 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88