============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 10 1.040 6.691 3.410 1.876 -99.200 -91.000 TRP6 10 1.020 5.654 3.247 -0.237 -99.200 -91.000 PHE 11 1.000 12.792 -0.914 1.106 -99.200 -91.000 PHE 16 1.000 11.026 -0.828 -4.603 -99.200 -91.000 PHE 18 1.000 7.165 -6.423 -2.042 -99.200 -91.000 TYR 28 0.840 6.065 -3.721 -6.968 -99.200 -91.000 PHE 29 1.000 -0.160 -1.737 -1.965 -99.200 -91.000 HIS 30 0.900 5.805 3.154 -8.930 -99.200 -91.000 PHE 48 1.000 -4.828 -2.880 -0.578 -99.200 -91.000 TYR 60 0.840 -4.590 -0.271 -10.774 -99.200 -91.000 HIS 69 0.900 -8.796 14.976 12.689 -99.200 -91.000 HIS 70 0.900 -2.036 15.939 5.183 -99.200 -91.000 HIS 71 0.900 -6.559 19.822 10.080 -99.200 -91.000 HIS 72 0.900 -1.629 23.724 6.074 -99.200 -91.000 HIS 73 0.900 -2.542 18.490 -2.051 -99.200 -91.000 HIS 74 0.900 4.366 17.647 0.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA12 MET 1 HA -0.01 -0.04 0.20 -0.75 4.52 3.92 2k5nA12 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 2k5nA12 MET 1 HB3 -0.00 -0.05 0.06 -0.04 2.03 1.99 2k5nA12 MET 1 HG2 0.01 0.01 -0.19 -0.04 2.63 2.43 2k5nA12 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 2k5nA12 MET 1 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 2k5nA12 ALA 2 H -0.03 0.15 0.08 -0.55 8.40 8.05 2k5nA12 ALA 2 HA -0.07 0.22 0.91 -0.75 4.34 4.64 2k5nA12 ALA 2 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 2k5nA12 MET 3 H -0.26 0.30 0.29 -0.55 8.47 8.25 2k5nA12 MET 3 HA -0.17 0.16 0.78 -0.75 4.52 4.54 2k5nA12 MET 3 HB2 -0.25 -0.02 0.06 -0.04 2.15 1.90 2k5nA12 MET 3 HB3 -0.13 -0.13 0.10 -0.04 2.03 1.84 2k5nA12 MET 3 HG2 -0.06 0.06 -0.10 -0.04 2.63 2.49 2k5nA12 MET 3 HG3 -0.06 0.17 -0.04 -0.04 2.56 2.59 2k5nA12 MET 3 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.13 2k5nA12 ASN 4 H -0.16 0.13 0.23 -0.55 8.53 8.17 2k5nA12 ASN 4 HA -0.30 0.47 1.21 -0.75 4.76 5.39 2k5nA12 ASN 4 HB2 -0.07 0.01 -0.05 -0.04 2.88 2.73 2k5nA12 ASN 4 HB3 -0.11 0.02 -0.08 -0.04 2.79 2.58 2k5nA12 ASN 4 HD21 -0.04 0.02 -0.20 -0.04 7.03 6.78 2k5nA12 ASN 4 HD22 -0.04 -0.00 -0.00 -0.04 7.74 7.66 2k5nA12 GLY 5 H 0.07 0.72 0.36 -0.55 8.43 9.03 2k5nA12 GLY 5 HA2 0.09 0.22 0.92 -0.51 4.01 4.73 2k5nA12 GLY 5 HA3 0.28 -0.06 0.03 -0.51 4.01 3.76 2k5nA12 THR 6 H 0.04 0.67 0.24 -0.55 8.28 8.68 2k5nA12 THR 6 HA -0.04 0.42 1.00 -0.75 4.39 5.01 2k5nA12 THR 6 HB -0.02 0.01 -0.13 -0.04 4.32 4.14 2k5nA12 THR 6 HG23 -0.02 0.00 -0.26 -0.04 1.22 0.91 2k5nA12 ILE 7 H -0.10 0.67 0.21 -0.55 8.25 8.48 2k5nA12 ILE 7 HA -0.13 0.03 0.49 -0.75 4.18 3.82 2k5nA12 ILE 7 HB -0.12 -0.26 0.35 -0.04 1.89 1.82 2k5nA12 ILE 7 HG12 -0.21 0.18 0.06 -0.04 1.49 1.48 2k5nA12 ILE 7 HG13 -0.30 0.19 0.01 -0.04 1.21 1.07 2k5nA12 ILE 7 HG23 -0.11 0.01 -0.33 -0.04 0.93 0.46 2k5nA12 ILE 7 HD13 -0.49 -0.03 -0.18 -0.04 0.88 0.14 2k5nA12 THR 8 H 0.01 0.30 0.44 -0.55 8.28 8.48 2k5nA12 THR 8 HA 0.01 0.18 1.00 -0.75 4.39 4.82 2k5nA12 THR 8 HB 0.04 -0.00 0.04 -0.04 4.32 4.35 2k5nA12 THR 8 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2k5nA12 THR 9 H 0.11 0.46 0.36 -0.55 8.28 8.65 2k5nA12 THR 9 HA -0.05 0.22 0.97 -0.75 4.39 4.77 2k5nA12 THR 9 HB 0.41 -0.11 0.21 -0.04 4.32 4.80 2k5nA12 THR 9 HG23 0.14 0.01 -0.07 -0.04 1.22 1.26 2k5nA12 TRP 10 H -0.31 0.31 0.11 -0.55 7.97 7.54 2k5nA12 TRP 10 HA -0.26 0.12 0.67 -0.75 4.62 4.39 2k5nA12 TRP 10 HB2 -0.18 0.06 -0.25 -0.04 3.23 2.82 2k5nA12 TRP 10 HB3 -0.20 -0.00 -0.14 -0.04 3.23 2.84 2k5nA12 TRP 10 HD1 -0.12 -0.01 -0.27 -0.04 7.22 6.78 2k5nA12 TRP 10 HE1 -0.07 0.04 -0.16 -0.04 10.20 9.96 2k5nA12 TRP 10 HE3 -0.16 -0.02 -0.25 -0.04 7.59 7.12 2k5nA12 TRP 10 HZ2 -0.07 0.04 -0.10 -0.04 7.44 7.27 2k5nA12 TRP 10 HZ3 -0.06 -0.06 -0.48 -0.04 7.13 6.49 2k5nA12 TRP 10 HH2 -0.06 -0.03 -0.26 -0.04 7.19 6.80 2k5nA12 PHE 11 H -1.05 0.62 0.22 -0.55 8.34 7.57 2k5nA12 PHE 11 HA -0.41 0.18 0.96 -0.75 4.62 4.60 2k5nA12 PHE 11 HB2 -0.92 0.01 0.19 -0.04 3.15 2.39 2k5nA12 PHE 11 HB3 -0.46 -0.05 0.07 -0.04 3.06 2.58 2k5nA12 PHE 11 HD2 -0.32 0.02 -0.02 -0.04 7.28 6.92 2k5nA12 PHE 11 HE2 0.08 0.02 -0.05 -0.04 7.38 7.39 2k5nA12 PHE 11 HZ 0.06 0.03 -0.03 -0.04 7.32 7.33 2k5nA12 LYS 12 H -0.23 0.24 0.11 -0.55 8.42 7.98 2k5nA12 LYS 12 HA -0.29 0.12 0.25 -0.75 4.32 3.65 2k5nA12 LYS 12 HB2 0.10 0.07 0.08 -0.04 1.87 2.08 2k5nA12 LYS 12 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.84 2k5nA12 LYS 12 HG2 0.09 0.01 -0.02 -0.04 1.46 1.50 2k5nA12 LYS 12 HG3 0.10 0.07 -0.01 -0.04 1.46 1.58 2k5nA12 LYS 12 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 2k5nA12 LYS 12 HD3 -0.02 0.01 -0.43 -0.04 1.68 1.20 2k5nA12 LYS 12 HE2 0.03 0.00 -0.11 -0.04 2.99 2.87 2k5nA12 LYS 12 HE3 0.06 0.03 -0.05 -0.04 2.99 2.98 2k5nA12 ASP 13 H -0.13 0.08 0.00 -0.55 8.40 7.81 2k5nA12 ASP 13 HA -0.07 0.19 0.45 -0.75 4.63 4.45 2k5nA12 ASP 13 HB2 -0.07 -0.04 0.06 -0.04 2.71 2.62 2k5nA12 ASP 13 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 2k5nA12 LYS 14 H -0.30 -0.07 -0.59 -0.55 8.42 6.91 2k5nA12 LYS 14 HA -0.14 0.19 0.77 -0.75 4.32 4.38 2k5nA12 LYS 14 HB2 -0.72 -0.01 0.10 -0.04 1.87 1.19 2k5nA12 LYS 14 HB3 -1.25 0.01 0.00 -0.04 1.79 0.52 2k5nA12 LYS 14 HG2 -0.30 -0.08 -0.08 -0.04 1.46 0.96 2k5nA12 LYS 14 HG3 -0.67 0.01 -0.01 -0.04 1.46 0.75 2k5nA12 LYS 14 HD2 0.08 0.01 0.01 -0.04 1.69 1.75 2k5nA12 LYS 14 HD3 -0.07 0.08 0.02 -0.04 1.68 1.66 2k5nA12 LYS 14 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.76 2k5nA12 LYS 14 HE3 -0.20 -0.01 -0.02 -0.04 2.99 2.72 2k5nA12 GLY 15 H -0.57 0.51 0.04 -0.55 8.43 7.87 2k5nA12 GLY 15 HA2 -0.28 0.07 0.35 -0.51 4.01 3.65 2k5nA12 GLY 15 HA3 -0.02 0.12 0.53 -0.51 4.01 4.13 2k5nA12 PHE 16 H -0.85 0.12 -0.05 -0.55 8.34 7.01 2k5nA12 PHE 16 HA -0.13 0.25 0.88 -0.75 4.62 4.86 2k5nA12 PHE 16 HB2 -0.50 0.05 0.20 -0.04 3.15 2.86 2k5nA12 PHE 16 HB3 -0.10 0.03 -0.04 -0.04 3.06 2.90 2k5nA12 PHE 16 HD2 -0.05 0.09 -0.25 -0.04 7.28 7.02 2k5nA12 PHE 16 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 2k5nA12 PHE 16 HZ -0.12 0.01 -0.04 -0.04 7.32 7.12 2k5nA12 GLY 17 H -0.15 0.49 0.30 -0.55 8.43 8.53 2k5nA12 GLY 17 HA2 0.04 0.00 0.30 -0.51 4.01 3.84 2k5nA12 GLY 17 HA3 0.31 0.11 0.43 -0.51 4.01 4.35 2k5nA12 PHE 18 H 0.22 0.85 0.38 -0.55 8.34 9.24 2k5nA12 PHE 18 HA 0.25 0.33 1.05 -0.75 4.62 5.49 2k5nA12 PHE 18 HB2 0.12 -0.07 0.11 -0.04 3.15 3.27 2k5nA12 PHE 18 HB3 0.13 0.02 -0.00 -0.04 3.06 3.17 2k5nA12 PHE 18 HD2 0.21 -0.01 -0.13 -0.04 7.28 7.31 2k5nA12 PHE 18 HE2 0.28 -0.01 -0.08 -0.04 7.38 7.53 2k5nA12 PHE 18 HZ 0.21 0.01 -0.06 -0.04 7.32 7.44 2k5nA12 ILE 19 H 0.33 0.41 0.26 -0.55 8.25 8.71 2k5nA12 ILE 19 HA 0.01 0.15 1.03 -0.75 4.18 4.61 2k5nA12 ILE 19 HB -0.27 -0.02 -0.04 -0.04 1.89 1.51 2k5nA12 ILE 19 HG12 -0.35 0.01 -0.26 -0.04 1.49 0.85 2k5nA12 ILE 19 HG13 -0.54 -0.09 -0.53 -0.04 1.21 0.01 2k5nA12 ILE 19 HG23 -0.02 0.04 -0.54 -0.04 0.93 0.37 2k5nA12 ILE 19 HD13 -1.52 0.01 -0.27 -0.04 0.88 -0.94 2k5nA12 LYS 20 H 0.06 0.43 0.23 -0.55 8.42 8.59 2k5nA12 LYS 20 HA 0.12 0.35 0.93 -0.75 4.32 4.96 2k5nA12 LYS 20 HB2 0.05 -0.02 0.19 -0.04 1.87 2.04 2k5nA12 LYS 20 HB3 0.06 0.13 -0.01 -0.04 1.79 1.93 2k5nA12 LYS 20 HG2 0.07 -0.13 -0.07 -0.04 1.46 1.30 2k5nA12 LYS 20 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2k5nA12 LYS 20 HD2 0.08 0.23 -0.36 -0.04 1.69 1.60 2k5nA12 LYS 20 HD3 0.07 -0.11 -0.21 -0.04 1.68 1.38 2k5nA12 LYS 20 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.84 2k5nA12 LYS 20 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2k5nA12 ASP 21 H 0.15 0.42 0.19 -0.55 8.40 8.62 2k5nA12 ASP 21 HA 0.15 0.21 0.79 -0.75 4.63 5.02 2k5nA12 ASP 21 HB2 0.19 -0.07 -0.03 -0.04 2.71 2.76 2k5nA12 ASP 21 HB3 0.63 0.04 -0.20 -0.04 2.70 3.14 2k5nA12 GLU 22 H 0.05 0.25 0.17 -0.55 8.60 8.52 2k5nA12 GLU 22 HA 0.02 0.12 0.33 -0.75 4.29 4.01 2k5nA12 GLU 22 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.11 2k5nA12 GLU 22 HB3 -0.00 0.04 0.09 -0.04 1.99 2.08 2k5nA12 GLU 22 HG2 -0.01 0.02 0.11 -0.04 2.34 2.42 2k5nA12 GLU 22 HG3 -0.03 0.34 0.30 -0.04 2.34 2.91 2k5nA12 ASN 23 H 0.07 -0.01 -0.28 -0.55 8.53 7.76 2k5nA12 ASN 23 HA 0.03 0.14 0.37 -0.75 4.76 4.55 2k5nA12 ASN 23 HB2 0.05 0.01 0.05 -0.04 2.88 2.95 2k5nA12 ASN 23 HB3 0.07 -0.10 -0.04 -0.04 2.79 2.68 2k5nA12 ASN 23 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 2k5nA12 ASN 23 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2k5nA12 GLY 24 H 0.06 0.15 -0.40 -0.55 8.43 7.69 2k5nA12 GLY 24 HA2 0.04 0.08 0.23 -0.51 4.01 3.85 2k5nA12 GLY 24 HA3 0.03 0.21 0.86 -0.51 4.01 4.60 2k5nA12 ASP 25 H 0.07 -0.05 -0.13 -0.55 8.40 7.74 2k5nA12 ASP 25 HA 0.05 0.26 0.72 -0.75 4.63 4.90 2k5nA12 ASP 25 HB2 0.04 0.04 -0.06 -0.04 2.71 2.69 2k5nA12 ASP 25 HB3 0.06 0.04 0.03 -0.04 2.70 2.78 2k5nA12 ASN 26 H 0.08 0.18 0.18 -0.55 8.53 8.41 2k5nA12 ASN 26 HA 0.16 0.43 1.08 -0.75 4.76 5.67 2k5nA12 ASN 26 HB2 0.27 -0.02 -0.03 -0.04 2.88 3.06 2k5nA12 ASN 26 HB3 0.10 0.02 -0.14 -0.04 2.79 2.72 2k5nA12 ASN 26 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 2k5nA12 ASN 26 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2k5nA12 ARG 27 H 0.24 0.43 0.26 -0.55 8.46 8.84 2k5nA12 ARG 27 HA 0.03 0.18 0.75 -0.75 4.34 4.54 2k5nA12 ARG 27 HB2 -0.14 -0.00 -0.06 -0.04 1.90 1.65 2k5nA12 ARG 27 HB3 -0.72 0.02 -0.30 -0.04 1.80 0.77 2k5nA12 ARG 27 HG2 -0.25 0.13 -0.31 -0.04 1.67 1.20 2k5nA12 ARG 27 HG3 -0.12 -0.09 -0.25 -0.04 1.67 1.17 2k5nA12 ARG 27 HD2 0.07 -0.04 -0.66 -0.04 3.22 2.55 2k5nA12 ARG 27 HD3 0.14 -0.02 -0.22 -0.04 3.22 3.08 2k5nA12 TYR 28 H 0.05 0.73 0.26 -0.55 8.29 8.77 2k5nA12 TYR 28 HA -0.06 0.18 0.94 -0.75 4.56 4.87 2k5nA12 TYR 28 HB2 0.07 -0.04 0.14 -0.04 3.06 3.18 2k5nA12 TYR 28 HB3 -0.08 0.01 0.24 -0.04 2.98 3.11 2k5nA12 TYR 28 HD2 -0.23 -0.03 -0.05 -0.04 7.15 6.79 2k5nA12 TYR 28 HE2 -0.27 -0.03 -0.05 -0.04 6.85 6.45 2k5nA12 PHE 29 H -0.22 0.55 0.33 -0.55 8.34 8.45 2k5nA12 PHE 29 HA -0.11 0.19 0.88 -0.75 4.62 4.83 2k5nA12 PHE 29 HB2 0.00 -0.03 -0.14 -0.04 3.15 2.94 2k5nA12 PHE 29 HB3 0.02 0.00 -0.15 -0.04 3.06 2.89 2k5nA12 PHE 29 HD2 -0.13 0.09 -0.19 -0.04 7.28 7.02 2k5nA12 PHE 29 HE2 -0.35 -0.00 -0.15 -0.04 7.38 6.83 2k5nA12 PHE 29 HZ -1.97 0.03 -0.23 -0.04 7.32 5.10 2k5nA12 HIS 30 H 0.20 0.25 0.15 -0.55 8.41 8.46 2k5nA12 HIS 30 HA 0.09 0.39 0.96 -0.75 4.63 5.32 2k5nA12 HIS 30 HB2 0.02 0.07 -0.13 -0.04 3.26 3.18 2k5nA12 HIS 30 HB3 0.08 -0.05 0.09 -0.04 3.20 3.28 2k5nA12 HIS 30 HD2 0.10 0.27 0.04 -0.04 6.97 7.34 2k5nA12 HIS 30 HE1 0.06 0.03 0.01 -0.04 7.75 7.81 2k5nA12 VAL 31 H 0.00 0.89 0.34 -0.55 8.24 8.92 2k5nA12 VAL 31 HA 0.22 0.01 0.23 -0.75 4.13 3.83 2k5nA12 VAL 31 HB 0.14 0.01 0.18 -0.04 2.12 2.41 2k5nA12 VAL 31 HG13 -0.18 0.03 0.04 -0.04 0.97 0.82 2k5nA12 VAL 31 HG23 0.09 0.01 0.02 -0.04 0.95 1.03 2k5nA12 ILE 32 H -0.57 0.07 -0.44 -0.55 8.25 6.77 2k5nA12 ILE 32 HA -0.07 0.11 0.36 -0.75 4.18 3.83 2k5nA12 ILE 32 HB -0.15 -0.01 0.08 -0.04 1.89 1.78 2k5nA12 ILE 32 HG12 0.03 0.01 -0.06 -0.04 1.49 1.43 2k5nA12 ILE 32 HG13 -0.00 0.03 0.12 -0.04 1.21 1.32 2k5nA12 ILE 32 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 2k5nA12 ILE 32 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 2k5nA12 LYS 33 H 0.03 0.50 -0.17 -0.55 8.42 8.22 2k5nA12 LYS 33 HA 0.07 0.18 0.77 -0.75 4.32 4.58 2k5nA12 LYS 33 HB2 0.15 0.08 0.15 -0.04 1.87 2.20 2k5nA12 LYS 33 HB3 0.19 -0.18 0.26 -0.04 1.79 2.02 2k5nA12 LYS 33 HG2 0.16 -0.06 -0.06 -0.04 1.46 1.45 2k5nA12 LYS 33 HG3 0.31 0.05 0.08 -0.04 1.46 1.86 2k5nA12 LYS 33 HD2 0.09 -0.10 0.09 -0.04 1.69 1.72 2k5nA12 LYS 33 HD3 0.05 0.14 -0.03 -0.04 1.68 1.80 2k5nA12 LYS 33 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.95 2k5nA12 LYS 33 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 2k5nA12 VAL 34 H 0.03 0.46 -0.43 -0.55 8.24 7.75 2k5nA12 VAL 34 HA 0.04 0.14 0.87 -0.75 4.13 4.42 2k5nA12 VAL 34 HB 0.02 0.15 0.10 -0.04 2.12 2.35 2k5nA12 VAL 34 HG13 -0.11 -0.04 -0.28 -0.04 0.97 0.50 2k5nA12 VAL 34 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 2k5nA12 ALA 35 H 0.00 0.73 0.22 -0.55 8.40 8.80 2k5nA12 ALA 35 HA -0.00 0.12 0.44 -0.75 4.34 4.15 2k5nA12 ALA 35 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 2k5nA12 ASN 36 H -0.07 0.11 -0.09 -0.55 8.53 7.93 2k5nA12 ASN 36 HA -0.12 0.25 0.83 -0.75 4.76 4.96 2k5nA12 ASN 36 HB2 -0.20 -0.05 0.09 -0.04 2.88 2.68 2k5nA12 ASN 36 HB3 -0.13 0.15 -0.09 -0.04 2.79 2.68 2k5nA12 ASN 36 HD21 -0.15 0.05 0.02 -0.04 7.03 6.91 2k5nA12 ASN 36 HD22 -0.10 0.14 0.09 -0.04 7.74 7.82 2k5nA12 PRO 37 HA -0.12 0.07 0.39 -0.51 4.44 4.27 2k5nA12 PRO 37 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2k5nA12 PRO 37 HB3 0.04 0.04 0.05 -0.04 2.02 2.10 2k5nA12 PRO 37 HG2 -0.04 0.02 0.00 -0.04 2.03 1.97 2k5nA12 PRO 37 HG3 -0.02 0.13 0.00 -0.04 2.03 2.09 2k5nA12 PRO 37 HD2 -0.09 0.17 0.08 -0.04 3.68 3.80 2k5nA12 PRO 37 HD3 -0.05 0.29 -0.28 -0.04 3.65 3.57 2k5nA12 ASP 38 H -0.07 0.17 -0.24 -0.55 8.40 7.71 2k5nA12 ASP 38 HA 0.05 0.11 0.41 -0.75 4.63 4.45 2k5nA12 ASP 38 HB2 0.16 0.01 0.08 -0.04 2.71 2.92 2k5nA12 ASP 38 HB3 -0.07 0.05 -0.00 -0.04 2.70 2.64 2k5nA12 LEU 39 H -0.13 0.17 -0.55 -0.55 8.37 7.32 2k5nA12 LEU 39 HA -0.07 0.17 0.49 -0.75 4.35 4.19 2k5nA12 LEU 39 HB2 -0.16 0.08 0.01 -0.04 1.64 1.53 2k5nA12 LEU 39 HB3 -0.12 -0.04 0.07 -0.04 1.64 1.51 2k5nA12 LEU 39 HG -0.34 -0.06 -0.19 -0.04 1.64 1.00 2k5nA12 LEU 39 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.62 2k5nA12 LEU 39 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.73 2k5nA12 ILE 40 H -0.12 0.25 -0.62 -0.55 8.25 7.21 2k5nA12 ILE 40 HA -0.25 0.03 0.48 -0.75 4.18 3.69 2k5nA12 ILE 40 HB -0.24 0.19 0.10 -0.04 1.89 1.90 2k5nA12 ILE 40 HG12 -0.43 -0.02 -0.12 -0.04 1.49 0.89 2k5nA12 ILE 40 HG13 -0.26 0.06 0.04 -0.04 1.21 1.01 2k5nA12 ILE 40 HG23 -0.92 -0.03 -0.27 -0.04 0.93 -0.33 2k5nA12 ILE 40 HD13 -0.69 -0.02 -0.11 -0.04 0.88 0.02 2k5nA12 LYS 41 H -0.18 0.21 0.19 -0.55 8.42 8.09 2k5nA12 LYS 41 HA -0.07 0.17 0.73 -0.75 4.32 4.39 2k5nA12 LYS 41 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.72 2k5nA12 LYS 41 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 2k5nA12 LYS 41 HG2 -0.04 0.07 -0.13 -0.04 1.46 1.32 2k5nA12 LYS 41 HG3 -0.07 0.06 -0.42 -0.04 1.46 0.98 2k5nA12 LYS 41 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 2k5nA12 LYS 41 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2k5nA12 LYS 41 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2k5nA12 LYS 41 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2k5nA12 LYS 42 H -0.04 0.14 0.12 -0.55 8.42 8.08 2k5nA12 LYS 42 HA -0.08 0.07 0.60 -0.75 4.32 4.16 2k5nA12 LYS 42 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2k5nA12 LYS 42 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2k5nA12 LYS 42 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 2k5nA12 LYS 42 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2k5nA12 LYS 42 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 2k5nA12 LYS 42 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2k5nA12 LYS 42 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 2k5nA12 LYS 42 HE3 -0.01 0.36 0.11 -0.04 2.99 3.40 2k5nA12 ASP 43 H -0.05 0.57 0.30 -0.55 8.40 8.67 2k5nA12 ASP 43 HA -0.03 0.06 0.34 -0.75 4.63 4.24 2k5nA12 ASP 43 HB2 -0.02 -0.04 -0.07 -0.04 2.71 2.54 2k5nA12 ASP 43 HB3 -0.03 0.26 0.15 -0.04 2.70 3.04 2k5nA12 ALA 44 H -0.08 0.10 -0.65 -0.55 8.40 7.22 2k5nA12 ALA 44 HA -0.06 0.15 0.67 -0.75 4.34 4.35 2k5nA12 ALA 44 HB3 -0.10 0.04 0.02 -0.04 1.41 1.33 2k5nA12 ALA 45 H -0.07 0.19 0.21 -0.55 8.40 8.18 2k5nA12 ALA 45 HA -0.05 0.36 0.89 -0.75 4.34 4.78 2k5nA12 ALA 45 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 2k5nA12 VAL 46 H -0.02 0.77 0.40 -0.55 8.24 8.84 2k5nA12 VAL 46 HA -0.05 0.08 0.94 -0.75 4.13 4.34 2k5nA12 VAL 46 HB -0.01 0.05 -0.27 -0.04 2.12 1.85 2k5nA12 VAL 46 HG13 -0.20 -0.02 -0.30 -0.04 0.97 0.41 2k5nA12 VAL 46 HG23 0.01 0.01 -0.22 -0.04 0.95 0.72 2k5nA12 THR 47 H -0.01 0.84 0.29 -0.55 8.28 8.85 2k5nA12 THR 47 HA -0.27 0.28 1.05 -0.75 4.39 4.70 2k5nA12 THR 47 HB -0.09 0.02 -0.08 -0.04 4.32 4.13 2k5nA12 THR 47 HG23 -0.10 -0.02 -0.21 -0.04 1.22 0.85 2k5nA12 PHE 48 H -0.59 0.56 0.26 -0.55 8.34 8.02 2k5nA12 PHE 48 HA 0.07 0.36 0.83 -0.75 4.62 5.13 2k5nA12 PHE 48 HB2 0.12 0.04 -0.03 -0.04 3.15 3.25 2k5nA12 PHE 48 HB3 0.22 -0.08 -0.31 -0.04 3.06 2.84 2k5nA12 PHE 48 HD2 0.08 0.02 -0.49 -0.04 7.28 6.85 2k5nA12 PHE 48 HE2 0.07 -0.06 -0.19 -0.04 7.38 7.15 2k5nA12 PHE 48 HZ 0.14 -0.11 -0.28 -0.04 7.32 7.03 2k5nA12 GLU 49 H 0.26 0.75 0.26 -0.55 8.60 9.33 2k5nA12 GLU 49 HA 0.10 0.22 0.87 -0.75 4.29 4.71 2k5nA12 GLU 49 HB2 0.20 -0.19 0.03 -0.04 2.09 2.10 2k5nA12 GLU 49 HB3 0.13 0.10 0.02 -0.04 1.99 2.20 2k5nA12 GLU 49 HG2 0.12 0.05 -0.08 -0.04 2.34 2.39 2k5nA12 GLU 49 HG3 0.12 -0.04 -0.07 -0.04 2.34 2.31 2k5nA12 PRO 50 HA 0.09 0.12 0.68 -0.51 4.44 4.82 2k5nA12 PRO 50 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 2k5nA12 PRO 50 HB3 0.09 -0.02 0.11 -0.04 2.02 2.16 2k5nA12 PRO 50 HG2 0.04 0.04 0.16 -0.04 2.03 2.23 2k5nA12 PRO 50 HG3 0.06 0.05 0.18 -0.04 2.03 2.27 2k5nA12 PRO 50 HD2 0.06 0.06 0.26 -0.04 3.68 4.01 2k5nA12 PRO 50 HD3 0.06 0.23 0.38 -0.04 3.65 4.28 2k5nA12 THR 51 H -0.10 0.61 0.39 -0.55 8.28 8.64 2k5nA12 THR 51 HA -0.04 0.11 0.51 -0.75 4.39 4.21 2k5nA12 THR 51 HB -0.17 0.08 -0.23 -0.04 4.32 3.96 2k5nA12 THR 51 HG23 -0.86 -0.01 -0.45 -0.04 1.22 -0.14 2k5nA12 THR 52 H -0.04 0.16 0.15 -0.55 8.28 7.99 2k5nA12 THR 52 HA -0.05 0.13 0.93 -0.75 4.39 4.65 2k5nA12 THR 52 HB -0.01 -0.00 0.00 -0.04 4.32 4.26 2k5nA12 THR 52 HG23 -0.01 0.06 0.04 -0.04 1.22 1.26 2k5nA12 ASN 53 H -0.04 0.65 0.34 -0.55 8.53 8.93 2k5nA12 ASN 53 HA -0.04 0.17 0.80 -0.75 4.76 4.94 2k5nA12 ASN 53 HB2 -0.06 0.06 -0.34 -0.04 2.88 2.50 2k5nA12 ASN 53 HB3 -0.04 -0.11 -0.27 -0.04 2.79 2.32 2k5nA12 ASN 53 HD21 -0.03 0.09 -0.03 -0.04 7.03 7.02 2k5nA12 ASN 53 HD22 -0.06 0.03 0.01 -0.04 7.74 7.68 2k5nA12 ASN 54 H -0.04 0.15 0.12 -0.55 8.53 8.22 2k5nA12 ASN 54 HA -0.02 0.11 0.39 -0.75 4.76 4.49 2k5nA12 ASN 54 HB2 -0.05 -0.06 0.13 -0.04 2.88 2.86 2k5nA12 ASN 54 HB3 -0.04 0.05 -0.01 -0.04 2.79 2.75 2k5nA12 ASN 54 HD21 -0.02 -0.05 0.08 -0.04 7.03 7.00 2k5nA12 ASN 54 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 2k5nA12 LYS 55 H -0.07 -0.10 -0.27 -0.55 8.42 7.43 2k5nA12 LYS 55 HA -0.04 0.23 0.85 -0.75 4.32 4.61 2k5nA12 LYS 55 HB2 -0.10 -0.05 0.01 -0.04 1.87 1.70 2k5nA12 LYS 55 HB3 -0.09 -0.02 0.00 -0.04 1.79 1.63 2k5nA12 LYS 55 HG2 -0.05 0.02 -0.00 -0.04 1.46 1.39 2k5nA12 LYS 55 HG3 -0.06 0.03 0.02 -0.04 1.46 1.42 2k5nA12 LYS 55 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.51 2k5nA12 LYS 55 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 2k5nA12 LYS 55 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2k5nA12 LYS 55 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2k5nA12 GLY 56 H -0.05 -0.12 -0.12 -0.55 8.43 7.59 2k5nA12 GLY 56 HA2 -0.01 0.26 0.85 -0.51 4.01 4.60 2k5nA12 GLY 56 HA3 0.00 -0.04 0.30 -0.51 4.01 3.77 2k5nA12 LEU 57 H 0.03 0.16 0.24 -0.55 8.37 8.26 2k5nA12 LEU 57 HA -0.03 0.18 1.05 -0.75 4.35 4.80 2k5nA12 LEU 57 HB2 0.03 0.19 0.32 -0.04 1.64 2.14 2k5nA12 LEU 57 HB3 -0.01 0.05 0.16 -0.04 1.64 1.79 2k5nA12 LEU 57 HG 0.02 -0.08 -0.00 -0.04 1.64 1.54 2k5nA12 LEU 57 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2k5nA12 LEU 57 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2k5nA12 SER 58 H -0.12 0.65 0.43 -0.55 8.46 8.88 2k5nA12 SER 58 HA -0.28 0.12 0.86 -0.75 4.49 4.44 2k5nA12 SER 58 HB2 -0.30 0.04 -0.03 -0.04 3.95 3.61 2k5nA12 SER 58 HB3 -0.10 0.00 -0.09 -0.04 3.93 3.70 2k5nA12 ALA 59 H -0.54 0.29 0.18 -0.55 8.40 7.79 2k5nA12 ALA 59 HA -0.26 0.35 0.98 -0.75 4.34 4.66 2k5nA12 ALA 59 HB3 -0.73 -0.02 -0.13 -0.04 1.41 0.49 2k5nA12 TYR 60 H 0.03 0.55 0.24 -0.55 8.29 8.56 2k5nA12 TYR 60 HA 0.02 0.19 0.94 -0.75 4.56 4.96 2k5nA12 TYR 60 HB2 0.04 0.03 -0.00 -0.04 3.06 3.09 2k5nA12 TYR 60 HB3 0.04 -0.05 0.12 -0.04 2.98 3.05 2k5nA12 TYR 60 HD2 0.02 0.05 -0.01 -0.04 7.15 7.16 2k5nA12 TYR 60 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.77 2k5nA12 ALA 61 H 0.19 0.15 0.18 -0.55 8.40 8.38 2k5nA12 ALA 61 HA 0.09 0.07 0.34 -0.75 4.34 4.09 2k5nA12 ALA 61 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 2k5nA12 VAL 62 H 0.14 0.55 0.01 -0.55 8.24 8.39 2k5nA12 VAL 62 HA 0.25 0.15 0.36 -0.75 4.13 4.14 2k5nA12 VAL 62 HB 0.09 -0.10 0.08 -0.04 2.12 2.16 2k5nA12 VAL 62 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.63 2k5nA12 VAL 62 HG23 0.33 -0.00 -0.24 -0.04 0.95 1.00 2k5nA12 LYS 63 H 0.10 0.85 0.45 -0.55 8.42 9.27 2k5nA12 LYS 63 HA -0.02 -0.04 1.02 -0.75 4.32 4.52 2k5nA12 LYS 63 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 2k5nA12 LYS 63 HB3 0.01 0.06 0.21 -0.04 1.79 2.03 2k5nA12 LYS 63 HG2 -0.03 0.17 -0.09 -0.04 1.46 1.47 2k5nA12 LYS 63 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.35 2k5nA12 LYS 63 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2k5nA12 LYS 63 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2k5nA12 LYS 63 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2k5nA12 LYS 63 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 2k5nA12 VAL 64 H -0.08 0.08 0.12 -0.55 8.24 7.81 2k5nA12 VAL 64 HA -0.09 -0.00 0.52 -0.75 4.13 3.80 2k5nA12 VAL 64 HB -0.12 -0.00 -0.02 -0.04 2.12 1.93 2k5nA12 VAL 64 HG13 -0.13 0.09 -0.16 -0.04 0.97 0.73 2k5nA12 VAL 64 HG23 -0.19 -0.03 -0.15 -0.04 0.95 0.55 2k5nA12 VAL 65 H -0.08 0.65 0.35 -0.55 8.24 8.61 2k5nA12 VAL 65 HA -0.06 0.20 0.89 -0.75 4.13 4.40 2k5nA12 VAL 65 HB -0.06 -0.00 0.19 -0.04 2.12 2.21 2k5nA12 VAL 65 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 2k5nA12 VAL 65 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.68 2k5nA12 PRO 66 HA -0.08 0.01 0.44 -0.51 4.44 4.31 2k5nA12 PRO 66 HB2 -0.08 0.31 0.04 -0.04 2.28 2.50 2k5nA12 PRO 66 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 2k5nA12 PRO 66 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 2k5nA12 PRO 66 HG3 -0.09 -0.01 -0.06 -0.04 2.03 1.83 2k5nA12 PRO 66 HD2 -0.06 0.07 0.17 -0.04 3.68 3.82 2k5nA12 PRO 66 HD3 -0.07 0.57 0.19 -0.04 3.65 4.30 2k5nA12 LEU 67 H -0.07 0.14 0.22 -0.55 8.37 8.11 2k5nA12 LEU 67 HA -0.10 0.18 0.70 -0.75 4.35 4.38 2k5nA12 LEU 67 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.66 2k5nA12 LEU 67 HB3 -0.06 0.04 0.12 -0.04 1.64 1.69 2k5nA12 LEU 67 HG -0.06 -0.00 -0.18 -0.04 1.64 1.36 2k5nA12 LEU 67 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 2k5nA12 LEU 67 HD23 -0.05 -0.02 0.10 -0.04 0.89 0.88 2k5nA12 GLU 68 H -0.10 0.02 -0.11 -0.55 8.60 7.86 2k5nA12 GLU 68 HA -0.19 0.21 0.87 -0.75 4.29 4.43 2k5nA12 GLU 68 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 2k5nA12 GLU 68 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2k5nA12 GLU 68 HG2 0.02 0.08 0.00 -0.04 2.34 2.41 2k5nA12 GLU 68 HG3 0.05 -0.32 -0.05 -0.04 2.34 1.97 2k5nA12 HIS 69 H -0.04 0.14 0.09 -0.55 8.41 8.06 2k5nA12 HIS 69 HA -0.08 0.19 0.34 -0.75 4.63 4.33 2k5nA12 HIS 69 HB2 -0.20 -0.01 -0.04 -0.04 3.26 2.97 2k5nA12 HIS 69 HB3 -0.35 0.01 0.06 -0.04 3.20 2.88 2k5nA12 HIS 69 HD2 0.05 -0.02 0.03 -0.04 6.97 6.99 2k5nA12 HIS 69 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2k5nA12 HIS 70 H 0.08 -0.04 -0.30 -0.55 8.41 7.61 2k5nA12 HIS 70 HA 0.00 -0.02 0.27 -0.75 4.63 4.13 2k5nA12 HIS 70 HB2 -0.03 -0.04 -0.21 -0.04 3.26 2.94 2k5nA12 HIS 70 HB3 -0.04 0.20 0.08 -0.04 3.20 3.40 2k5nA12 HIS 70 HD2 0.02 -0.02 -0.11 -0.04 6.97 6.82 2k5nA12 HIS 70 HE1 0.02 -0.12 -0.11 -0.04 7.75 7.49 2k5nA12 HIS 71 H -0.06 0.58 0.22 -0.55 8.41 8.61 2k5nA12 HIS 71 HA 0.04 0.02 0.35 -0.75 4.63 4.28 2k5nA12 HIS 71 HB2 -0.17 0.24 0.09 -0.04 3.26 3.38 2k5nA12 HIS 71 HB3 -0.05 -0.10 0.10 -0.04 3.20 3.10 2k5nA12 HIS 71 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2k5nA12 HIS 71 HE1 -0.07 -0.02 -0.07 -0.04 7.75 7.54 2k5nA12 HIS 72 H 0.29 0.03 0.11 -0.55 8.41 8.30 2k5nA12 HIS 72 HA 0.05 -0.00 0.30 -0.75 4.63 4.23 2k5nA12 HIS 72 HB2 -0.14 0.33 -0.14 -0.04 3.26 3.27 2k5nA12 HIS 72 HB3 0.00 -0.30 0.18 -0.04 3.20 3.03 2k5nA12 HIS 72 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 2k5nA12 HIS 72 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 2k5nA12 HIS 73 H 0.23 -0.02 0.12 -0.55 8.41 8.20 2k5nA12 HIS 73 HA 0.24 0.28 0.92 -0.75 4.63 5.31 2k5nA12 HIS 73 HB2 0.08 -0.02 -0.00 -0.04 3.26 3.29 2k5nA12 HIS 73 HB3 0.11 -0.06 0.13 -0.04 3.20 3.34 2k5nA12 HIS 73 HD2 0.09 0.03 0.04 -0.04 6.97 7.09 2k5nA12 HIS 73 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 2k5nA12 HIS 74 H 0.26 0.05 0.08 -0.55 8.41 8.26 2k5nA12 HIS 74 HA 0.12 0.21 0.32 -0.75 4.63 4.53 2k5nA12 HIS 74 HB2 -0.00 0.14 -0.21 -0.04 3.26 3.14 2k5nA12 HIS 74 HB3 0.10 -0.02 -0.01 -0.04 3.20 3.23 2k5nA12 HIS 74 HD2 0.04 0.02 0.05 -0.04 6.97 7.04 2k5nA12 HIS 74 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74