============================================================================= 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 19.168 -8.645 10.818 -99.200 -91.000 PHE 13 1.000 1.263 -16.687 13.078 -99.200 -91.000 PHE 14 1.000 2.501 -12.482 5.931 -99.200 -91.000 HIS 17 0.900 -10.023 -18.401 3.426 -99.200 -91.000 HIS 25 0.900 -5.360 2.827 5.718 -99.200 -91.000 TRP 57 1.040 -8.301 -9.379 -0.258 -99.200 -91.000 TRP6 57 1.020 -7.581 -7.345 0.675 -99.200 -91.000 TYR 61 0.840 -5.926 -2.110 -3.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k03A16 LYS 1 H -0.00 0.00 0.02 -0.55 8.42 7.88 2k03A16 LYS 1 HA -0.00 -0.07 0.19 -0.75 4.32 3.68 2k03A16 LYS 1 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 2k03A16 LYS 1 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 2k03A16 LYS 1 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2k03A16 LYS 1 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2k03A16 LYS 1 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2k03A16 LYS 1 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 2k03A16 LYS 1 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2k03A16 LYS 1 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2k03A16 PRO 2 HA -0.01 0.09 0.48 -0.51 4.44 4.49 2k03A16 PRO 2 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 2k03A16 PRO 2 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2k03A16 PRO 2 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2k03A16 PRO 2 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2k03A16 PRO 2 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 2k03A16 PRO 2 HD3 -0.00 0.09 0.13 -0.04 3.65 3.83 2k03A16 VAL 3 H -0.01 0.19 0.07 -0.55 8.24 7.93 2k03A16 VAL 3 HA -0.02 0.08 0.47 -0.75 4.13 3.91 2k03A16 VAL 3 HB -0.01 0.21 -0.18 -0.04 2.12 2.10 2k03A16 VAL 3 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 2k03A16 VAL 3 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2k03A16 SER 4 H -0.03 0.20 0.02 -0.55 8.46 8.10 2k03A16 SER 4 HA -0.04 0.15 0.88 -0.75 4.49 4.73 2k03A16 SER 4 HB2 -0.04 0.03 0.20 -0.04 3.95 4.11 2k03A16 SER 4 HB3 -0.05 0.01 0.07 -0.04 3.93 3.93 2k03A16 LEU 5 H -0.05 0.39 -0.12 -0.55 8.37 8.05 2k03A16 LEU 5 HA -0.11 0.19 0.83 -0.75 4.35 4.51 2k03A16 LEU 5 HB2 -0.04 -0.02 -0.13 -0.04 1.64 1.41 2k03A16 LEU 5 HB3 -0.04 0.01 0.16 -0.04 1.64 1.73 2k03A16 LEU 5 HG -0.06 0.03 0.05 -0.04 1.64 1.62 2k03A16 LEU 5 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 2k03A16 LEU 5 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2k03A16 SER 6 H -0.21 0.42 0.01 -0.55 8.46 8.13 2k03A16 SER 6 HA -0.12 0.10 0.33 -0.75 4.49 4.04 2k03A16 SER 6 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.89 2k03A16 SER 6 HB3 -0.03 0.26 0.06 -0.04 3.93 4.17 2k03A16 TYR 7 H 0.09 0.18 -0.01 -0.55 8.29 8.00 2k03A16 TYR 7 HA -0.00 0.26 0.88 -0.75 4.56 4.94 2k03A16 TYR 7 HB2 -0.01 -0.04 0.17 -0.04 3.06 3.14 2k03A16 TYR 7 HB3 -0.01 0.05 0.09 -0.04 2.98 3.07 2k03A16 TYR 7 HD2 -0.00 0.07 0.01 -0.04 7.15 7.19 2k03A16 TYR 7 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 2k03A16 ARG 8 H -0.01 0.23 -0.21 -0.55 8.46 7.92 2k03A16 ARG 8 HA 0.03 0.20 0.66 -0.75 4.34 4.47 2k03A16 ARG 8 HB2 -0.01 -0.05 -0.11 -0.04 1.90 1.69 2k03A16 ARG 8 HB3 0.00 0.10 -0.00 -0.04 1.80 1.86 2k03A16 ARG 8 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2k03A16 ARG 8 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 2k03A16 ARG 8 HD2 0.05 0.04 -1.08 -0.04 3.22 2.18 2k03A16 ARG 8 HD3 0.00 -0.05 -0.26 -0.04 3.22 2.87 2k03A16 CYS 9 H 0.00 0.20 0.07 -0.55 8.50 8.23 2k03A16 CYS 9 HA 0.01 0.15 0.87 -0.75 4.58 4.86 2k03A16 CYS 9 HB2 0.01 0.06 0.01 -0.04 2.97 3.01 2k03A16 CYS 9 HB3 0.04 0.01 0.03 -0.04 2.97 3.01 2k03A16 PRO 10 HA 0.01 0.06 0.30 -0.51 4.44 4.29 2k03A16 PRO 10 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 2k03A16 PRO 10 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 2k03A16 PRO 10 HG2 0.00 -0.00 0.06 -0.04 2.03 2.04 2k03A16 PRO 10 HG3 -0.02 0.13 -0.01 -0.04 2.03 2.10 2k03A16 PRO 10 HD2 0.02 0.14 0.18 -0.04 3.68 3.98 2k03A16 PRO 10 HD3 0.00 0.05 0.16 -0.04 3.65 3.82 2k03A16 CYS 11 H 0.05 0.15 -0.10 -0.55 8.50 8.06 2k03A16 CYS 11 HA 0.03 0.26 0.92 -0.75 4.58 5.03 2k03A16 CYS 11 HB2 0.07 0.01 -0.19 -0.04 2.97 2.82 2k03A16 CYS 11 HB3 0.18 0.01 -0.18 -0.04 2.97 2.93 2k03A16 ARG 12 H 0.00 0.08 0.09 -0.55 8.46 8.09 2k03A16 ARG 12 HA -0.20 0.24 0.82 -0.75 4.34 4.44 2k03A16 ARG 12 HB2 -0.13 0.04 0.01 -0.04 1.90 1.78 2k03A16 ARG 12 HB3 -0.14 -0.07 0.15 -0.04 1.80 1.70 2k03A16 ARG 12 HG2 -1.35 -0.01 -0.19 -0.04 1.67 0.08 2k03A16 ARG 12 HG3 -0.41 0.03 0.02 -0.04 1.67 1.26 2k03A16 ARG 12 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 2k03A16 ARG 12 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2k03A16 PHE 13 H 0.03 0.12 0.16 -0.55 8.34 8.10 2k03A16 PHE 13 HA -0.37 0.24 0.91 -0.75 4.62 4.65 2k03A16 PHE 13 HB2 -0.07 -0.04 0.01 -0.04 3.15 3.01 2k03A16 PHE 13 HB3 -0.17 0.04 0.01 -0.04 3.06 2.90 2k03A16 PHE 13 HD2 -0.11 -0.01 -0.00 -0.04 7.28 7.12 2k03A16 PHE 13 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 2k03A16 PHE 13 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 2k03A16 PHE 14 H -0.71 0.22 0.05 -0.55 8.34 7.35 2k03A16 PHE 14 HA 0.07 0.21 1.10 -0.75 4.62 5.24 2k03A16 PHE 14 HB2 0.00 -0.02 -0.68 -0.04 3.15 2.41 2k03A16 PHE 14 HB3 0.02 -0.01 -0.33 -0.04 3.06 2.69 2k03A16 PHE 14 HD2 0.00 -0.05 -0.20 -0.04 7.28 6.98 2k03A16 PHE 14 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2k03A16 PHE 14 HZ -0.01 0.02 0.00 -0.04 7.32 7.30 2k03A16 GLU 15 H 0.18 0.77 0.29 -0.55 8.60 9.30 2k03A16 GLU 15 HA 0.09 0.01 0.27 -0.75 4.29 3.90 2k03A16 GLU 15 HB2 0.16 -0.01 -0.09 -0.04 2.09 2.11 2k03A16 GLU 15 HB3 0.13 -0.04 -0.07 -0.04 1.99 1.97 2k03A16 GLU 15 HG2 0.13 0.33 0.24 -0.04 2.34 2.99 2k03A16 GLU 15 HG3 0.11 -0.04 -0.02 -0.04 2.34 2.35 2k03A16 SER 16 H 0.12 0.03 0.16 -0.55 8.46 8.23 2k03A16 SER 16 HA 0.14 0.18 1.06 -0.75 4.49 5.12 2k03A16 SER 16 HB2 0.10 0.10 -0.01 -0.04 3.95 4.10 2k03A16 SER 16 HB3 0.11 0.00 0.13 -0.04 3.93 4.13 2k03A16 HIS 17 H 0.21 0.03 0.12 -0.55 8.41 8.23 2k03A16 HIS 17 HA 0.11 0.22 1.02 -0.75 4.63 5.23 2k03A16 HIS 17 HB2 0.04 -0.01 0.22 -0.04 3.26 3.46 2k03A16 HIS 17 HB3 0.04 0.05 0.13 -0.04 3.20 3.37 2k03A16 HIS 17 HD2 0.06 -0.11 -0.31 -0.04 6.97 6.57 2k03A16 HIS 17 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 2k03A16 VAL 18 H 0.26 0.53 -0.02 -0.55 8.24 8.46 2k03A16 VAL 18 HA 0.09 0.15 0.67 -0.75 4.13 4.28 2k03A16 VAL 18 HB 0.19 -0.02 -0.31 -0.04 2.12 1.95 2k03A16 VAL 18 HG13 0.56 0.00 -0.33 -0.04 0.97 1.17 2k03A16 VAL 18 HG23 0.13 0.04 -0.18 -0.04 0.95 0.90 2k03A16 ALA 19 H -0.07 0.19 0.07 -0.55 8.40 8.04 2k03A16 ALA 19 HA -0.36 0.17 0.81 -0.75 4.34 4.20 2k03A16 ALA 19 HB3 -0.16 0.03 0.05 -0.04 1.41 1.28 2k03A16 ARG 20 H -0.88 0.21 0.17 -0.55 8.46 7.40 2k03A16 ARG 20 HA -1.65 0.12 0.35 -0.75 4.34 2.41 2k03A16 ARG 20 HB2 -1.29 -0.03 0.09 -0.04 1.90 0.62 2k03A16 ARG 20 HB3 -0.44 -0.00 0.10 -0.04 1.80 1.42 2k03A16 ARG 20 HG2 -0.20 0.01 -0.02 -0.04 1.67 1.43 2k03A16 ARG 20 HG3 0.17 0.02 -0.02 -0.04 1.67 1.80 2k03A16 ARG 20 HD2 -0.05 -0.02 -0.14 -0.04 3.22 2.97 2k03A16 ARG 20 HD3 -0.14 0.03 -0.36 -0.04 3.22 2.71 2k03A16 ALA 21 H -0.32 0.01 -0.16 -0.55 8.40 7.39 2k03A16 ALA 21 HA -0.13 0.21 0.48 -0.75 4.34 4.15 2k03A16 ALA 21 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 2k03A16 ASN 22 H -0.25 0.17 -0.79 -0.55 8.53 7.11 2k03A16 ASN 22 HA -0.08 0.18 0.64 -0.75 4.76 4.75 2k03A16 ASN 22 HB2 -0.10 -0.05 -0.00 -0.04 2.88 2.69 2k03A16 ASN 22 HB3 -0.13 0.12 0.09 -0.04 2.79 2.83 2k03A16 ASN 22 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.94 2k03A16 ASN 22 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 2k03A16 VAL 23 H -0.17 0.28 -0.37 -0.55 8.24 7.44 2k03A16 VAL 23 HA -0.06 0.17 1.04 -0.75 4.13 4.53 2k03A16 VAL 23 HB -0.02 -0.06 0.04 -0.04 2.12 2.04 2k03A16 VAL 23 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 2k03A16 VAL 23 HG23 -0.09 0.05 -0.13 -0.04 0.95 0.73 2k03A16 LYS 24 H -0.08 0.66 0.30 -0.55 8.42 8.75 2k03A16 LYS 24 HA 0.01 0.10 0.52 -0.75 4.32 4.19 2k03A16 LYS 24 HB2 -0.28 -0.15 0.16 -0.04 1.87 1.56 2k03A16 LYS 24 HB3 0.08 0.00 -0.01 -0.04 1.79 1.82 2k03A16 LYS 24 HG2 -0.07 0.26 -0.15 -0.04 1.46 1.46 2k03A16 LYS 24 HG3 -0.07 -0.06 -0.06 -0.04 1.46 1.23 2k03A16 LYS 24 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 2k03A16 LYS 24 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 2k03A16 LYS 24 HE2 -0.02 0.18 -0.38 -0.04 2.99 2.73 2k03A16 LYS 24 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.82 2k03A16 HIS 25 H -0.17 0.06 0.20 -0.55 8.41 7.96 2k03A16 HIS 25 HA 0.05 0.15 0.51 -0.75 4.63 4.59 2k03A16 HIS 25 HB2 0.05 -0.03 0.17 -0.04 3.26 3.41 2k03A16 HIS 25 HB3 0.04 0.17 -0.21 -0.04 3.20 3.15 2k03A16 HIS 25 HD2 0.02 0.03 -0.15 -0.04 6.97 6.83 2k03A16 HIS 25 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.57 2k03A16 LEU 26 H 0.23 0.21 0.18 -0.55 8.37 8.43 2k03A16 LEU 26 HA 0.05 0.28 1.00 -0.75 4.35 4.92 2k03A16 LEU 26 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 2k03A16 LEU 26 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.51 2k03A16 LEU 26 HG -0.11 0.00 -0.16 -0.04 1.64 1.34 2k03A16 LEU 26 HD13 -0.22 -0.03 -0.30 -0.04 0.93 0.34 2k03A16 LEU 26 HD23 -0.38 0.00 -0.10 -0.04 0.89 0.37 2k03A16 LYS 27 H 0.04 0.45 0.31 -0.55 8.42 8.66 2k03A16 LYS 27 HA 0.07 0.13 0.75 -0.75 4.32 4.51 2k03A16 LYS 27 HB2 0.17 0.03 -0.13 -0.04 1.87 1.89 2k03A16 LYS 27 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 2k03A16 LYS 27 HG2 0.05 -0.03 -0.09 -0.04 1.46 1.34 2k03A16 LYS 27 HG3 0.03 -0.00 -0.25 -0.04 1.46 1.20 2k03A16 LYS 27 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 2k03A16 LYS 27 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 2k03A16 LYS 27 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 2k03A16 LYS 27 HE3 0.16 0.02 -0.04 -0.04 2.99 3.10 2k03A16 ILE 28 H 0.01 0.24 0.15 -0.55 8.25 8.10 2k03A16 ILE 28 HA -0.04 0.26 1.14 -0.75 4.18 4.79 2k03A16 ILE 28 HB -0.01 0.03 0.08 -0.04 1.89 1.95 2k03A16 ILE 28 HG12 -0.04 -0.03 -0.20 -0.04 1.49 1.17 2k03A16 ILE 28 HG13 0.00 -0.05 -0.17 -0.04 1.21 0.96 2k03A16 ILE 28 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.68 2k03A16 ILE 28 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2k03A16 LEU 29 H -0.04 0.63 0.36 -0.55 8.37 8.77 2k03A16 LEU 29 HA -0.02 0.14 0.80 -0.75 4.35 4.52 2k03A16 LEU 29 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 2k03A16 LEU 29 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.52 2k03A16 LEU 29 HG -0.01 0.14 -0.00 -0.04 1.64 1.73 2k03A16 LEU 29 HD13 0.00 -0.05 -0.40 -0.04 0.93 0.44 2k03A16 LEU 29 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2k03A16 ASN 30 H -0.02 0.22 0.09 -0.55 8.53 8.27 2k03A16 ASN 30 HA -0.03 0.26 0.88 -0.75 4.76 5.12 2k03A16 ASN 30 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.91 2k03A16 ASN 30 HB3 -0.02 0.12 0.01 -0.04 2.79 2.86 2k03A16 ASN 30 HD21 -0.02 0.25 -0.10 -0.04 7.03 7.12 2k03A16 ASN 30 HD22 -0.03 -0.19 -0.26 -0.04 7.74 7.21 2k03A16 THR 31 H -0.01 0.16 0.13 -0.55 8.28 8.01 2k03A16 THR 31 HA -0.02 0.21 0.89 -0.75 4.39 4.71 2k03A16 THR 31 HB -0.02 0.11 0.12 -0.04 4.32 4.49 2k03A16 THR 31 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 2k03A16 PRO 32 HA -0.01 0.08 0.29 -0.51 4.44 4.28 2k03A16 PRO 32 HB2 -0.30 0.16 0.23 -0.04 2.28 2.33 2k03A16 PRO 32 HB3 -0.14 -0.01 0.20 -0.04 2.02 2.03 2k03A16 PRO 32 HG2 -0.16 0.05 0.15 -0.04 2.03 2.02 2k03A16 PRO 32 HG3 -0.08 0.04 0.16 -0.04 2.03 2.10 2k03A16 PRO 32 HD2 -0.08 0.08 0.17 -0.04 3.68 3.81 2k03A16 PRO 32 HD3 -0.05 0.10 0.30 -0.04 3.65 3.96 2k03A16 ASN 33 H 0.02 0.17 -0.83 -0.55 8.53 7.34 2k03A16 ASN 33 HA 0.15 0.17 0.75 -0.75 4.76 5.08 2k03A16 ASN 33 HB2 0.18 -0.13 -0.32 -0.04 2.88 2.57 2k03A16 ASN 33 HB3 0.07 0.05 -0.47 -0.04 2.79 2.40 2k03A16 ASN 33 HD21 0.06 -0.08 -0.40 -0.04 7.03 6.57 2k03A16 ASN 33 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.64 2k03A16 CYS 34 H 0.03 0.46 0.20 -0.55 8.50 8.64 2k03A16 CYS 34 HA 0.03 0.14 0.91 -0.75 4.58 4.91 2k03A16 CYS 34 HB2 0.02 -0.11 0.04 -0.04 2.97 2.88 2k03A16 CYS 34 HB3 0.02 0.10 0.05 -0.04 2.97 3.11 2k03A16 ALA 35 H 0.01 0.07 0.13 -0.55 8.40 8.07 2k03A16 ALA 35 HA -0.01 0.10 0.48 -0.75 4.34 4.15 2k03A16 ALA 35 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.48 2k03A16 CYS 36 H -0.05 0.06 0.13 -0.55 8.50 8.10 2k03A16 CYS 36 HA -0.07 0.07 0.42 -0.75 4.58 4.25 2k03A16 CYS 36 HB2 -0.05 0.03 0.11 -0.04 2.97 3.01 2k03A16 CYS 36 HB3 -0.08 -0.03 0.08 -0.04 2.97 2.90 2k03A16 GLN 37 H -0.11 0.20 0.16 -0.55 8.47 8.18 2k03A16 GLN 37 HA -0.36 0.05 0.78 -0.75 4.36 4.08 2k03A16 GLN 37 HB2 -0.24 0.13 -0.26 -0.04 2.15 1.75 2k03A16 GLN 37 HB3 -0.12 0.14 0.19 -0.04 2.02 2.19 2k03A16 GLN 37 HG2 -0.12 -0.05 -0.19 -0.04 2.40 1.99 2k03A16 GLN 37 HG3 -0.57 0.01 -0.00 -0.04 2.39 1.79 2k03A16 GLN 37 HE21 -0.10 0.11 -0.08 -0.04 6.97 6.86 2k03A16 GLN 37 HE22 0.13 0.01 -0.04 -0.04 7.69 7.75 2k03A16 ILE 38 H -0.24 0.29 0.22 -0.55 8.25 7.97 2k03A16 ILE 38 HA -0.08 0.24 0.98 -0.75 4.18 4.57 2k03A16 ILE 38 HB -0.19 0.01 0.01 -0.04 1.89 1.67 2k03A16 ILE 38 HG12 -0.10 0.02 -0.14 -0.04 1.49 1.23 2k03A16 ILE 38 HG13 -0.16 -0.08 -0.10 -0.04 1.21 0.84 2k03A16 ILE 38 HG23 -0.11 0.00 -0.14 -0.04 0.93 0.64 2k03A16 ILE 38 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 2k03A16 VAL 39 H -0.03 0.90 0.50 -0.55 8.24 9.06 2k03A16 VAL 39 HA 0.00 -0.00 1.17 -0.75 4.13 4.55 2k03A16 VAL 39 HB 0.02 0.03 -0.03 -0.04 2.12 2.09 2k03A16 VAL 39 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 2k03A16 VAL 39 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2k03A16 ALA 40 H 0.03 0.89 0.42 -0.55 8.40 9.18 2k03A16 ALA 40 HA -0.06 0.34 1.10 -0.75 4.34 4.97 2k03A16 ALA 40 HB3 0.10 -0.03 -0.02 -0.04 1.41 1.42 2k03A16 ARG 41 H -0.25 0.20 0.24 -0.55 8.46 8.09 2k03A16 ARG 41 HA -0.06 0.06 0.85 -0.75 4.34 4.43 2k03A16 ARG 41 HB2 -0.24 0.02 0.04 -0.04 1.90 1.68 2k03A16 ARG 41 HB3 -0.31 -0.09 0.19 -0.04 1.80 1.54 2k03A16 ARG 41 HG2 -0.05 0.01 -0.03 -0.04 1.67 1.56 2k03A16 ARG 41 HG3 -0.05 0.26 -0.11 -0.04 1.67 1.72 2k03A16 ARG 41 HD2 -0.03 -0.08 0.00 -0.04 3.22 3.07 2k03A16 ARG 41 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2k03A16 LEU 42 H -0.02 0.31 0.37 -0.55 8.37 8.49 2k03A16 LEU 42 HA -0.03 0.13 0.62 -0.75 4.35 4.32 2k03A16 LEU 42 HB2 0.00 0.04 0.17 -0.04 1.64 1.81 2k03A16 LEU 42 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 2k03A16 LEU 42 HG -0.01 0.06 0.04 -0.04 1.64 1.69 2k03A16 LEU 42 HD13 0.01 -0.06 -0.02 -0.04 0.93 0.81 2k03A16 LEU 42 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 2k03A16 LYS 43 H -0.03 0.51 0.25 -0.55 8.42 8.60 2k03A16 LYS 43 HA -0.02 0.07 0.40 -0.75 4.32 4.02 2k03A16 LYS 43 HB2 -0.03 -0.04 0.16 -0.04 1.87 1.92 2k03A16 LYS 43 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 2k03A16 LYS 43 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.29 2k03A16 LYS 43 HG3 -0.04 -0.03 -0.34 -0.04 1.46 1.01 2k03A16 LYS 43 HD2 -0.04 0.16 -0.16 -0.04 1.69 1.60 2k03A16 LYS 43 HD3 -0.05 -0.13 -0.04 -0.04 1.68 1.42 2k03A16 LYS 43 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.87 2k03A16 LYS 43 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2k03A16 ASN 44 H -0.01 0.13 -0.09 -0.55 8.53 8.01 2k03A16 ASN 44 HA -0.00 0.13 0.51 -0.75 4.76 4.64 2k03A16 ASN 44 HB2 -0.00 0.15 -0.15 -0.04 2.88 2.84 2k03A16 ASN 44 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 2k03A16 ASN 44 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 2k03A16 ASN 44 HD22 -0.00 -0.00 -0.05 -0.04 7.74 7.65 2k03A16 ASN 45 H -0.00 0.08 -0.04 -0.55 8.53 8.02 2k03A16 ASN 45 HA -0.00 0.11 0.29 -0.75 4.76 4.40 2k03A16 ASN 45 HB2 -0.00 0.24 0.09 -0.04 2.88 3.16 2k03A16 ASN 45 HB3 -0.00 -0.09 -0.06 -0.04 2.79 2.60 2k03A16 ASN 45 HD21 0.00 -0.04 -0.19 -0.04 7.03 6.76 2k03A16 ASN 45 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2k03A16 ASN 46 H 0.00 -0.02 0.01 -0.55 8.53 7.98 2k03A16 ASN 46 HA 0.01 0.26 0.96 -0.75 4.76 5.23 2k03A16 ASN 46 HB2 0.01 -0.12 0.09 -0.04 2.88 2.82 2k03A16 ASN 46 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 2k03A16 ASN 46 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2k03A16 ASN 46 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2k03A16 ARG 47 H 0.01 0.15 0.10 -0.55 8.46 8.17 2k03A16 ARG 47 HA 0.01 0.18 0.70 -0.75 4.34 4.48 2k03A16 ARG 47 HB2 0.02 -0.04 0.20 -0.04 1.90 2.03 2k03A16 ARG 47 HB3 0.02 0.11 -0.23 -0.04 1.80 1.65 2k03A16 ARG 47 HG2 0.03 0.43 0.06 -0.04 1.67 2.15 2k03A16 ARG 47 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 2k03A16 ARG 47 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 2k03A16 ARG 47 HD3 0.02 -0.11 -0.12 -0.04 3.22 2.97 2k03A16 GLN 48 H 0.02 0.18 0.20 -0.55 8.47 8.32 2k03A16 GLN 48 HA -0.00 -0.03 1.26 -0.75 4.36 4.83 2k03A16 GLN 48 HB2 0.00 0.17 -0.00 -0.04 2.15 2.28 2k03A16 GLN 48 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 2k03A16 GLN 48 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 2k03A16 GLN 48 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 2k03A16 GLN 48 HE21 0.03 -0.05 -0.22 -0.04 6.97 6.69 2k03A16 GLN 48 HE22 0.02 0.03 -0.13 -0.04 7.69 7.57 2k03A16 VAL 49 H 0.02 0.66 0.35 -0.55 8.24 8.73 2k03A16 VAL 49 HA 0.06 0.20 1.16 -0.75 4.13 4.80 2k03A16 VAL 49 HB 0.10 0.01 -0.02 -0.04 2.12 2.17 2k03A16 VAL 49 HG13 0.05 0.01 -0.12 -0.04 0.97 0.86 2k03A16 VAL 49 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.86 2k03A16 CYS 50 H 0.10 0.17 0.23 -0.55 8.50 8.45 2k03A16 CYS 50 HA 0.06 0.09 0.85 -0.75 4.58 4.83 2k03A16 CYS 50 HB2 0.19 0.05 0.30 -0.04 2.97 3.47 2k03A16 CYS 50 HB3 0.17 0.07 -0.01 -0.04 2.97 3.16 2k03A16 ILE 51 H -0.00 0.82 0.47 -0.55 8.25 8.99 2k03A16 ILE 51 HA 0.07 0.14 0.82 -0.75 4.18 4.46 2k03A16 ILE 51 HB -0.19 0.00 -0.13 -0.04 1.89 1.53 2k03A16 ILE 51 HG12 0.06 -0.02 -0.17 -0.04 1.49 1.33 2k03A16 ILE 51 HG13 0.16 0.01 -0.23 -0.04 1.21 1.11 2k03A16 ILE 51 HG23 -0.51 0.03 -0.14 -0.04 0.93 0.28 2k03A16 ILE 51 HD13 0.31 -0.01 -0.42 -0.04 0.88 0.72 2k03A16 ASP 52 H 0.06 0.56 0.15 -0.55 8.40 8.62 2k03A16 ASP 52 HA -0.15 0.17 0.67 -0.75 4.63 4.58 2k03A16 ASP 52 HB2 0.31 0.17 0.03 -0.04 2.71 3.19 2k03A16 ASP 52 HB3 0.03 -0.08 0.21 -0.04 2.70 2.82 2k03A16 PRO 53 HA -0.23 0.07 0.35 -0.51 4.44 4.12 2k03A16 PRO 53 HB2 -0.14 0.05 -0.08 -0.04 2.28 2.07 2k03A16 PRO 53 HB3 -0.19 -0.06 -0.04 -0.04 2.02 1.68 2k03A16 PRO 53 HG2 -0.20 -0.00 0.02 -0.04 2.03 1.81 2k03A16 PRO 53 HG3 -0.30 0.54 -0.04 -0.04 2.03 2.19 2k03A16 PRO 53 HD2 -0.48 0.05 0.30 -0.04 3.68 3.51 2k03A16 PRO 53 HD3 -0.55 0.19 0.39 -0.04 3.65 3.64 2k03A16 LYS 54 H -0.11 0.01 -0.53 -0.55 8.42 7.24 2k03A16 LYS 54 HA -0.07 0.21 0.68 -0.75 4.32 4.39 2k03A16 LYS 54 HB2 0.00 -0.03 -0.04 -0.04 1.87 1.76 2k03A16 LYS 54 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 2k03A16 LYS 54 HG2 -0.05 -0.07 -0.06 -0.04 1.46 1.24 2k03A16 LYS 54 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 2k03A16 LYS 54 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 2k03A16 LYS 54 HD3 -0.05 0.06 -0.29 -0.04 1.68 1.36 2k03A16 LYS 54 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.86 2k03A16 LYS 54 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2k03A16 LEU 55 H -0.17 0.46 -0.29 -0.55 8.37 7.82 2k03A16 LEU 55 HA -0.07 0.03 0.40 -0.75 4.35 3.96 2k03A16 LEU 55 HB2 -0.33 0.56 0.24 -0.04 1.64 2.07 2k03A16 LEU 55 HB3 -0.61 -0.26 -0.09 -0.04 1.64 0.64 2k03A16 LEU 55 HG -0.03 0.01 0.24 -0.04 1.64 1.82 2k03A16 LEU 55 HD13 -0.09 -0.03 0.07 -0.04 0.93 0.83 2k03A16 LEU 55 HD23 0.06 0.02 0.23 -0.04 0.89 1.16 2k03A16 LYS 56 H -0.03 0.18 0.21 -0.55 8.42 8.22 2k03A16 LYS 56 HA 0.02 0.14 0.38 -0.75 4.32 4.11 2k03A16 LYS 56 HB2 0.06 0.07 0.20 -0.04 1.87 2.16 2k03A16 LYS 56 HB3 0.15 -0.09 0.25 -0.04 1.79 2.05 2k03A16 LYS 56 HG2 0.14 -0.01 -0.17 -0.04 1.46 1.39 2k03A16 LYS 56 HG3 0.07 0.05 0.02 -0.04 1.46 1.56 2k03A16 LYS 56 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 2k03A16 LYS 56 HD3 0.05 0.03 0.05 -0.04 1.68 1.77 2k03A16 LYS 56 HE2 0.16 -0.02 0.10 -0.04 2.99 3.19 2k03A16 LYS 56 HE3 0.15 -0.03 0.04 -0.04 2.99 3.12 2k03A16 TRP 57 H 0.14 0.16 0.01 -0.55 7.97 7.72 2k03A16 TRP 57 HA 0.04 0.12 0.50 -0.75 4.62 4.53 2k03A16 TRP 57 HB2 0.05 0.04 0.07 -0.04 3.23 3.35 2k03A16 TRP 57 HB3 0.02 0.02 0.11 -0.04 3.23 3.34 2k03A16 TRP 57 HD1 -0.00 -0.01 0.12 -0.04 7.22 7.29 2k03A16 TRP 57 HE1 0.00 0.14 -0.04 -0.04 10.20 10.27 2k03A16 TRP 57 HE3 -0.02 0.00 -0.22 -0.04 7.59 7.32 2k03A16 TRP 57 HZ2 -0.02 -0.01 -0.30 -0.04 7.44 7.07 2k03A16 TRP 57 HZ3 -0.25 0.06 -0.16 -0.04 7.13 6.74 2k03A16 TRP 57 HH2 -0.09 0.03 -0.21 -0.04 7.19 6.88 2k03A16 ILE 58 H -0.58 0.07 -0.53 -0.55 8.25 6.66 2k03A16 ILE 58 HA -0.18 0.03 0.54 -0.75 4.18 3.82 2k03A16 ILE 58 HB -0.36 0.18 -0.10 -0.04 1.89 1.57 2k03A16 ILE 58 HG12 -1.46 -0.15 -0.10 -0.04 1.49 -0.26 2k03A16 ILE 58 HG13 -0.62 0.16 -0.12 -0.04 1.21 0.59 2k03A16 ILE 58 HG23 -0.19 -0.02 -0.09 -0.04 0.93 0.58 2k03A16 ILE 58 HD13 -0.78 -0.01 -0.14 -0.04 0.88 -0.09 2k03A16 GLN 59 H -0.10 0.72 -0.11 -0.55 8.47 8.44 2k03A16 GLN 59 HA -0.01 0.04 0.35 -0.75 4.36 3.98 2k03A16 GLN 59 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 2k03A16 GLN 59 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2k03A16 GLN 59 HG2 -0.06 0.34 -0.31 -0.04 2.40 2.34 2k03A16 GLN 59 HG3 -0.01 -0.09 -0.07 -0.04 2.39 2.18 2k03A16 GLN 59 HE21 -0.08 -0.01 -0.20 -0.04 6.97 6.65 2k03A16 GLN 59 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 2k03A16 GLU 60 H 0.08 0.37 -0.26 -0.55 8.60 8.23 2k03A16 GLU 60 HA 0.06 0.05 0.46 -0.75 4.29 4.10 2k03A16 GLU 60 HB2 0.19 0.08 0.19 -0.04 2.09 2.52 2k03A16 GLU 60 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 2k03A16 GLU 60 HG2 0.09 0.22 0.05 -0.04 2.34 2.65 2k03A16 GLU 60 HG3 0.11 -0.07 -0.01 -0.04 2.34 2.33 2k03A16 TYR 61 H 0.24 0.60 -0.08 -0.55 8.29 8.50 2k03A16 TYR 61 HA 0.09 -0.01 0.29 -0.75 4.56 4.18 2k03A16 TYR 61 HB2 0.22 0.11 0.16 -0.04 3.06 3.50 2k03A16 TYR 61 HB3 0.05 -0.01 0.20 -0.04 2.98 3.17 2k03A16 TYR 61 HD2 0.13 0.00 -0.16 -0.04 7.15 7.09 2k03A16 TYR 61 HE2 0.09 0.02 -0.07 -0.04 6.85 6.85 2k03A16 LEU 62 H 0.18 0.67 -0.03 -0.55 8.37 8.65 2k03A16 LEU 62 HA 0.11 0.04 0.35 -0.75 4.35 4.10 2k03A16 LEU 62 HB2 0.03 0.03 0.05 -0.04 1.64 1.71 2k03A16 LEU 62 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 2k03A16 LEU 62 HG 0.05 0.29 0.08 -0.04 1.64 2.02 2k03A16 LEU 62 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 2k03A16 LEU 62 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 2k03A16 GLU 63 H 0.04 0.35 -0.26 -0.55 8.60 8.19 2k03A16 GLU 63 HA 0.01 -0.00 0.31 -0.75 4.29 3.85 2k03A16 GLU 63 HB2 0.02 0.45 0.28 -0.04 2.09 2.80 2k03A16 GLU 63 HB3 0.02 0.00 0.17 -0.04 1.99 2.14 2k03A16 GLU 63 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 2k03A16 GLU 63 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2k03A16 LYS 64 H 0.00 0.66 -0.11 -0.55 8.42 8.41 2k03A16 LYS 64 HA -0.01 0.01 0.38 -0.75 4.32 3.94 2k03A16 LYS 64 HB2 -0.03 -0.09 0.07 -0.04 1.87 1.77 2k03A16 LYS 64 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2k03A16 LYS 64 HG2 -0.06 0.21 0.17 -0.04 1.46 1.73 2k03A16 LYS 64 HG3 -0.13 0.05 -0.02 -0.04 1.46 1.32 2k03A16 LYS 64 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.50 2k03A16 LYS 64 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 2k03A16 LYS 64 HE2 -0.20 -0.05 -0.01 -0.04 2.99 2.69 2k03A16 LYS 64 HE3 -0.28 0.04 -0.01 -0.04 2.99 2.70 2k03A16 CYS 65 H -0.07 0.50 -0.18 -0.55 8.50 8.21 2k03A16 CYS 65 HA -0.07 0.05 0.42 -0.75 4.58 4.23 2k03A16 CYS 65 HB2 -0.12 0.11 0.11 -0.04 2.97 3.03 2k03A16 CYS 65 HB3 -0.08 -0.01 0.09 -0.04 2.97 2.93 2k03A16 LEU 66 H -0.02 0.34 -0.51 -0.55 8.37 7.64 2k03A16 LEU 66 HA -0.00 0.02 0.54 -0.75 4.35 4.16 2k03A16 LEU 66 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 2k03A16 LEU 66 HB3 -0.00 0.10 0.12 -0.04 1.64 1.82 2k03A16 LEU 66 HG 0.00 -0.06 0.00 -0.04 1.64 1.54 2k03A16 LEU 66 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2k03A16 LEU 66 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2k03A16 ASN 67 H -0.02 0.24 -0.21 -0.55 8.53 8.00 2k03A16 ASN 67 HA -0.01 0.13 0.75 -0.75 4.76 4.88 2k03A16 ASN 67 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.84 2k03A16 ASN 67 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 2k03A16 ASN 67 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2k03A16 ASN 67 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 2k03A16 LYS 68 H -0.02 0.51 0.19 -0.55 8.42 8.54 2k03A16 LYS 68 HA -0.02 0.25 0.68 -0.75 4.32 4.48 2k03A16 LYS 68 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 2k03A16 LYS 68 HB3 -0.02 0.02 -0.13 -0.04 1.79 1.62 2k03A16 LYS 68 HG2 -0.03 0.00 0.02 -0.04 1.46 1.40 2k03A16 LYS 68 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 2k03A16 LYS 68 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2k03A16 LYS 68 HD3 -0.02 0.25 0.18 -0.04 1.68 2.04 2k03A16 LYS 68 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2k03A16 LYS 68 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.96