============================================================================= 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 6.267 4.011 1.575 -99.200 -91.000 TRP6 10 1.020 5.138 3.707 -0.472 -99.200 -91.000 PHE 11 1.000 12.554 -0.053 1.870 -99.200 -91.000 PHE 16 1.000 10.560 -0.808 -6.848 -99.200 -91.000 PHE 18 1.000 7.572 -5.361 -1.857 -99.200 -91.000 TYR 28 0.840 5.114 -3.544 -7.762 -99.200 -91.000 PHE 29 1.000 -0.134 -2.048 -1.843 -99.200 -91.000 HIS 30 0.900 5.673 2.841 -9.061 -99.200 -91.000 PHE 48 1.000 -5.108 -2.912 -0.426 -99.200 -91.000 TYR 60 0.840 -3.655 -0.413 -10.449 -99.200 -91.000 HIS 69 0.900 -6.620 13.957 6.645 -99.200 -91.000 HIS 70 0.900 -2.303 18.287 13.939 -99.200 -91.000 HIS 71 0.900 -1.106 19.847 6.932 -99.200 -91.000 HIS 72 0.900 4.809 14.281 7.421 -99.200 -91.000 HIS 73 0.900 5.182 21.604 11.468 -99.200 -91.000 HIS 74 0.900 11.354 14.761 6.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA7 MET 1 HA 0.01 -0.04 0.22 -0.75 4.52 3.96 2k5nA7 MET 1 HB2 0.01 -0.07 0.09 -0.04 2.15 2.15 2k5nA7 MET 1 HB3 0.02 -0.00 -0.02 -0.04 2.03 1.99 2k5nA7 MET 1 HG2 0.02 0.00 0.06 -0.04 2.63 2.67 2k5nA7 MET 1 HG3 0.01 -0.00 0.05 -0.04 2.56 2.58 2k5nA7 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2k5nA7 ALA 2 H -0.01 0.11 0.10 -0.55 8.40 8.04 2k5nA7 ALA 2 HA -0.04 0.17 0.62 -0.75 4.34 4.33 2k5nA7 ALA 2 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.42 2k5nA7 MET 3 H -0.22 0.69 0.51 -0.55 8.47 8.90 2k5nA7 MET 3 HA -0.16 0.16 0.99 -0.75 4.52 4.75 2k5nA7 MET 3 HB2 -0.24 -0.01 0.05 -0.04 2.15 1.91 2k5nA7 MET 3 HB3 -0.12 -0.13 0.09 -0.04 2.03 1.84 2k5nA7 MET 3 HG2 -0.03 -0.00 -0.11 -0.04 2.63 2.45 2k5nA7 MET 3 HG3 -0.02 0.42 -0.12 -0.04 2.56 2.80 2k5nA7 MET 3 HE3 0.08 -0.03 0.02 -0.04 2.10 2.13 2k5nA7 ASN 4 H -0.19 0.11 0.24 -0.55 8.53 8.14 2k5nA7 ASN 4 HA -0.34 0.35 1.09 -0.75 4.76 5.11 2k5nA7 ASN 4 HB2 -0.09 -0.06 0.15 -0.04 2.88 2.84 2k5nA7 ASN 4 HB3 -0.07 0.05 0.08 -0.04 2.79 2.82 2k5nA7 ASN 4 HD21 -0.07 0.08 0.00 -0.04 7.03 7.00 2k5nA7 ASN 4 HD22 -0.07 -0.03 -0.10 -0.04 7.74 7.50 2k5nA7 GLY 5 H -0.02 0.75 0.39 -0.55 8.43 9.00 2k5nA7 GLY 5 HA2 0.14 0.10 0.64 -0.51 4.01 4.37 2k5nA7 GLY 5 HA3 0.41 -0.03 0.13 -0.51 4.01 4.01 2k5nA7 THR 6 H 0.07 0.75 0.23 -0.55 8.28 8.78 2k5nA7 THR 6 HA -0.01 0.32 1.01 -0.75 4.39 4.95 2k5nA7 THR 6 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 2k5nA7 THR 6 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 2k5nA7 ILE 7 H -0.07 0.78 0.17 -0.55 8.25 8.58 2k5nA7 ILE 7 HA -0.15 -0.01 0.39 -0.75 4.18 3.66 2k5nA7 ILE 7 HB -0.10 -0.14 0.31 -0.04 1.89 1.92 2k5nA7 ILE 7 HG12 -0.29 -0.04 -0.14 -0.04 1.49 0.98 2k5nA7 ILE 7 HG13 -0.16 0.19 -0.07 -0.04 1.21 1.14 2k5nA7 ILE 7 HG23 -0.11 -0.01 -0.27 -0.04 0.93 0.51 2k5nA7 ILE 7 HD13 -0.31 0.02 -0.05 -0.04 0.88 0.50 2k5nA7 THR 8 H -0.02 0.31 0.56 -0.55 8.28 8.58 2k5nA7 THR 8 HA 0.01 0.13 0.66 -0.75 4.39 4.43 2k5nA7 THR 8 HB 0.08 0.03 0.02 -0.04 4.32 4.41 2k5nA7 THR 8 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 2k5nA7 THR 9 H 0.09 0.56 0.29 -0.55 8.28 8.67 2k5nA7 THR 9 HA -0.04 0.13 0.65 -0.75 4.39 4.38 2k5nA7 THR 9 HB 0.41 -0.08 0.06 -0.04 4.32 4.67 2k5nA7 THR 9 HG23 0.10 0.00 -0.14 -0.04 1.22 1.15 2k5nA7 TRP 10 H -0.22 0.29 0.07 -0.55 7.97 7.56 2k5nA7 TRP 10 HA -0.16 0.16 0.87 -0.75 4.62 4.73 2k5nA7 TRP 10 HB2 -0.16 0.02 -0.24 -0.04 3.23 2.81 2k5nA7 TRP 10 HB3 -0.18 -0.00 -0.09 -0.04 3.23 2.92 2k5nA7 TRP 10 HD1 -0.09 -0.00 -0.22 -0.04 7.22 6.87 2k5nA7 TRP 10 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.08 2k5nA7 TRP 10 HE3 -0.15 -0.05 -0.03 -0.04 7.59 7.31 2k5nA7 TRP 10 HZ2 -0.05 0.04 -0.06 -0.04 7.44 7.33 2k5nA7 TRP 10 HZ3 -0.07 -0.06 -0.43 -0.04 7.13 6.52 2k5nA7 TRP 10 HH2 -0.07 -0.05 -0.20 -0.04 7.19 6.82 2k5nA7 PHE 11 H -0.77 0.64 0.11 -0.55 8.34 7.77 2k5nA7 PHE 11 HA -0.24 0.18 0.88 -0.75 4.62 4.69 2k5nA7 PHE 11 HB2 -0.19 0.01 0.17 -0.04 3.15 3.09 2k5nA7 PHE 11 HB3 -0.14 -0.08 0.10 -0.04 3.06 2.90 2k5nA7 PHE 11 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 2k5nA7 PHE 11 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 2k5nA7 PHE 11 HZ 0.03 0.04 -0.04 -0.04 7.32 7.31 2k5nA7 LYS 12 H -0.23 0.26 0.01 -0.55 8.42 7.91 2k5nA7 LYS 12 HA -0.34 0.10 0.36 -0.75 4.32 3.69 2k5nA7 LYS 12 HB2 0.41 0.06 0.07 -0.04 1.87 2.38 2k5nA7 LYS 12 HB3 0.08 -0.02 0.09 -0.04 1.79 1.91 2k5nA7 LYS 12 HG2 0.07 0.02 -0.18 -0.04 1.46 1.33 2k5nA7 LYS 12 HG3 0.24 0.01 0.01 -0.04 1.46 1.69 2k5nA7 LYS 12 HD2 0.15 0.06 -0.02 -0.04 1.69 1.84 2k5nA7 LYS 12 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2k5nA7 LYS 12 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2k5nA7 LYS 12 HE3 0.09 0.00 -0.06 -0.04 2.99 2.98 2k5nA7 ASP 13 H -0.01 0.05 -0.13 -0.55 8.40 7.76 2k5nA7 ASP 13 HA -0.00 0.14 0.34 -0.75 4.63 4.36 2k5nA7 ASP 13 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 2k5nA7 ASP 13 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 2k5nA7 LYS 14 H -0.03 -0.03 -0.48 -0.55 8.42 7.33 2k5nA7 LYS 14 HA 0.03 0.18 0.63 -0.75 4.32 4.41 2k5nA7 LYS 14 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.77 2k5nA7 LYS 14 HB3 0.09 -0.02 0.14 -0.04 1.79 1.95 2k5nA7 LYS 14 HG2 0.47 -0.02 -0.08 -0.04 1.46 1.79 2k5nA7 LYS 14 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2k5nA7 LYS 14 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 2k5nA7 LYS 14 HD3 -0.31 0.02 -0.02 -0.04 1.68 1.32 2k5nA7 LYS 14 HE2 -0.23 0.03 -0.01 -0.04 2.99 2.74 2k5nA7 LYS 14 HE3 -0.55 -0.03 -0.01 -0.04 2.99 2.35 2k5nA7 GLY 15 H -0.18 0.63 0.07 -0.55 8.43 8.39 2k5nA7 GLY 15 HA2 -0.22 0.03 0.36 -0.51 4.01 3.67 2k5nA7 GLY 15 HA3 -0.12 0.19 0.82 -0.51 4.01 4.39 2k5nA7 PHE 16 H 0.09 0.04 -0.11 -0.55 8.34 7.81 2k5nA7 PHE 16 HA -0.23 0.24 0.80 -0.75 4.62 4.67 2k5nA7 PHE 16 HB2 -0.07 -0.06 -0.00 -0.04 3.15 2.98 2k5nA7 PHE 16 HB3 -0.28 0.03 0.08 -0.04 3.06 2.85 2k5nA7 PHE 16 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 2k5nA7 PHE 16 HE2 0.06 0.04 -0.01 -0.04 7.38 7.42 2k5nA7 PHE 16 HZ -0.00 0.00 -0.02 -0.04 7.32 7.27 2k5nA7 GLY 17 H -0.39 0.47 0.31 -0.55 8.43 8.28 2k5nA7 GLY 17 HA2 -0.05 0.11 0.56 -0.51 4.01 4.11 2k5nA7 GLY 17 HA3 0.31 -0.01 0.27 -0.51 4.01 4.07 2k5nA7 PHE 18 H 0.14 0.92 0.39 -0.55 8.34 9.23 2k5nA7 PHE 18 HA 0.23 0.39 0.94 -0.75 4.62 5.43 2k5nA7 PHE 18 HB2 0.08 -0.07 0.07 -0.04 3.15 3.19 2k5nA7 PHE 18 HB3 0.11 0.02 -0.05 -0.04 3.06 3.10 2k5nA7 PHE 18 HD2 0.16 0.03 -0.15 -0.04 7.28 7.28 2k5nA7 PHE 18 HE2 0.21 -0.01 -0.09 -0.04 7.38 7.45 2k5nA7 PHE 18 HZ 0.14 0.00 -0.06 -0.04 7.32 7.36 2k5nA7 ILE 19 H 0.26 0.48 0.18 -0.55 8.25 8.62 2k5nA7 ILE 19 HA -0.05 0.04 1.07 -0.75 4.18 4.49 2k5nA7 ILE 19 HB -1.10 0.01 -0.11 -0.04 1.89 0.65 2k5nA7 ILE 19 HG12 -0.32 -0.08 -0.17 -0.04 1.49 0.89 2k5nA7 ILE 19 HG13 -0.66 -0.08 -0.64 -0.04 1.21 -0.21 2k5nA7 ILE 19 HG23 -0.02 0.04 -0.50 -0.04 0.93 0.41 2k5nA7 ILE 19 HD13 -0.93 0.01 -0.29 -0.04 0.88 -0.37 2k5nA7 LYS 20 H 0.05 0.35 0.28 -0.55 8.42 8.54 2k5nA7 LYS 20 HA 0.11 0.29 0.98 -0.75 4.32 4.95 2k5nA7 LYS 20 HB2 0.06 -0.06 0.06 -0.04 1.87 1.89 2k5nA7 LYS 20 HB3 0.05 0.02 0.17 -0.04 1.79 1.99 2k5nA7 LYS 20 HG2 0.07 -0.02 -0.16 -0.04 1.46 1.31 2k5nA7 LYS 20 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.36 2k5nA7 LYS 20 HD2 0.04 -0.05 -0.10 -0.04 1.69 1.53 2k5nA7 LYS 20 HD3 0.07 0.22 -0.47 -0.04 1.68 1.46 2k5nA7 LYS 20 HE2 0.05 -0.17 -0.11 -0.04 2.99 2.71 2k5nA7 LYS 20 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.86 2k5nA7 ASP 21 H 0.14 0.45 0.36 -0.55 8.40 8.80 2k5nA7 ASP 21 HA 0.23 0.10 0.69 -0.75 4.63 4.90 2k5nA7 ASP 21 HB2 0.35 0.13 0.20 -0.04 2.71 3.35 2k5nA7 ASP 21 HB3 0.43 0.07 0.03 -0.04 2.70 3.19 2k5nA7 GLU 22 H 0.09 0.44 0.33 -0.55 8.60 8.92 2k5nA7 GLU 22 HA 0.03 0.14 0.50 -0.75 4.29 4.21 2k5nA7 GLU 22 HB2 -0.01 0.08 0.22 -0.04 2.09 2.35 2k5nA7 GLU 22 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 2k5nA7 GLU 22 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2k5nA7 GLU 22 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 2k5nA7 ASN 23 H 0.08 -0.01 -0.02 -0.55 8.53 8.04 2k5nA7 ASN 23 HA 0.03 0.15 0.44 -0.75 4.76 4.63 2k5nA7 ASN 23 HB2 0.05 0.02 0.08 -0.04 2.88 2.99 2k5nA7 ASN 23 HB3 0.07 -0.10 0.02 -0.04 2.79 2.74 2k5nA7 ASN 23 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2k5nA7 ASN 23 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 2k5nA7 GLY 24 H 0.07 -0.16 -0.19 -0.55 8.43 7.61 2k5nA7 GLY 24 HA2 0.05 0.10 0.11 -0.51 4.01 3.76 2k5nA7 GLY 24 HA3 0.04 0.26 0.88 -0.51 4.01 4.68 2k5nA7 ASP 25 H 0.08 -0.05 0.17 -0.55 8.40 8.06 2k5nA7 ASP 25 HA 0.05 0.24 0.70 -0.75 4.63 4.87 2k5nA7 ASP 25 HB2 0.05 0.10 -0.18 -0.04 2.71 2.64 2k5nA7 ASP 25 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.60 2k5nA7 ASN 26 H 0.07 0.23 0.11 -0.55 8.53 8.40 2k5nA7 ASN 26 HA 0.14 0.25 0.92 -0.75 4.76 5.31 2k5nA7 ASN 26 HB2 0.07 0.01 -0.06 -0.04 2.88 2.86 2k5nA7 ASN 26 HB3 0.07 0.02 0.11 -0.04 2.79 2.95 2k5nA7 ASN 26 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 2k5nA7 ASN 26 HD22 -0.03 -0.02 -0.13 -0.04 7.74 7.51 2k5nA7 ARG 27 H 0.26 0.53 0.18 -0.55 8.46 8.87 2k5nA7 ARG 27 HA 0.13 0.19 0.55 -0.75 4.34 4.45 2k5nA7 ARG 27 HB2 0.08 0.03 -0.07 -0.04 1.90 1.90 2k5nA7 ARG 27 HB3 -0.26 0.02 -0.25 -0.04 1.80 1.26 2k5nA7 ARG 27 HG2 -0.02 -0.05 -0.34 -0.04 1.67 1.22 2k5nA7 ARG 27 HG3 0.06 -0.08 -0.32 -0.04 1.67 1.29 2k5nA7 ARG 27 HD2 -0.06 -0.02 -0.19 -0.04 3.22 2.92 2k5nA7 ARG 27 HD3 -0.24 0.12 -0.39 -0.04 3.22 2.66 2k5nA7 TYR 28 H 0.17 0.72 0.37 -0.55 8.29 8.99 2k5nA7 TYR 28 HA 0.16 0.14 0.82 -0.75 4.56 4.93 2k5nA7 TYR 28 HB2 0.17 -0.01 0.12 -0.04 3.06 3.29 2k5nA7 TYR 28 HB3 0.00 0.05 0.18 -0.04 2.98 3.17 2k5nA7 TYR 28 HD2 0.06 -0.02 -0.06 -0.04 7.15 7.09 2k5nA7 TYR 28 HE2 0.17 -0.02 -0.07 -0.04 6.85 6.88 2k5nA7 PHE 29 H -0.18 0.76 0.41 -0.55 8.34 8.78 2k5nA7 PHE 29 HA -0.20 0.20 0.92 -0.75 4.62 4.78 2k5nA7 PHE 29 HB2 -0.03 -0.07 -0.23 -0.04 3.15 2.77 2k5nA7 PHE 29 HB3 0.03 -0.01 -0.15 -0.04 3.06 2.89 2k5nA7 PHE 29 HD2 -0.09 0.12 -0.29 -0.04 7.28 6.98 2k5nA7 PHE 29 HE2 -0.29 0.03 -0.17 -0.04 7.38 6.90 2k5nA7 PHE 29 HZ -1.37 0.02 -0.26 -0.04 7.32 5.68 2k5nA7 HIS 30 H 0.07 0.26 0.11 -0.55 8.41 8.31 2k5nA7 HIS 30 HA -0.28 0.32 0.94 -0.75 4.63 4.85 2k5nA7 HIS 30 HB2 -0.29 0.06 -0.12 -0.04 3.26 2.87 2k5nA7 HIS 30 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.16 2k5nA7 HIS 30 HD2 -0.44 0.42 0.16 -0.04 6.97 7.06 2k5nA7 HIS 30 HE1 -0.07 0.04 0.01 -0.04 7.75 7.69 2k5nA7 VAL 31 H -0.15 0.78 0.24 -0.55 8.24 8.56 2k5nA7 VAL 31 HA 0.54 0.01 0.20 -0.75 4.13 4.12 2k5nA7 VAL 31 HB -0.10 0.03 0.13 -0.04 2.12 2.14 2k5nA7 VAL 31 HG13 -0.26 0.04 0.06 -0.04 0.97 0.77 2k5nA7 VAL 31 HG23 0.18 0.01 -0.00 -0.04 0.95 1.10 2k5nA7 ILE 32 H -0.71 0.05 -0.47 -0.55 8.25 6.57 2k5nA7 ILE 32 HA -0.12 0.12 0.31 -0.75 4.18 3.73 2k5nA7 ILE 32 HB -0.32 -0.00 0.08 -0.04 1.89 1.61 2k5nA7 ILE 32 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.33 2k5nA7 ILE 32 HG13 -0.06 0.03 0.10 -0.04 1.21 1.24 2k5nA7 ILE 32 HG23 -0.12 -0.00 -0.07 -0.04 0.93 0.70 2k5nA7 ILE 32 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 2k5nA7 LYS 33 H -0.03 0.45 -0.15 -0.55 8.42 8.13 2k5nA7 LYS 33 HA 0.01 0.18 0.62 -0.75 4.32 4.37 2k5nA7 LYS 33 HB2 0.14 0.08 0.16 -0.04 1.87 2.22 2k5nA7 LYS 33 HB3 0.18 -0.21 0.29 -0.04 1.79 2.01 2k5nA7 LYS 33 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.42 2k5nA7 LYS 33 HG3 0.26 0.03 0.05 -0.04 1.46 1.76 2k5nA7 LYS 33 HD2 -0.18 -0.06 0.05 -0.04 1.69 1.45 2k5nA7 LYS 33 HD3 -0.05 0.12 -0.14 -0.04 1.68 1.58 2k5nA7 LYS 33 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2k5nA7 LYS 33 HE3 -0.26 -0.00 -0.02 -0.04 2.99 2.67 2k5nA7 VAL 34 H 0.03 0.38 -0.52 -0.55 8.24 7.58 2k5nA7 VAL 34 HA 0.04 0.05 0.87 -0.75 4.13 4.34 2k5nA7 VAL 34 HB 0.01 0.13 0.04 -0.04 2.12 2.26 2k5nA7 VAL 34 HG13 -0.17 -0.04 -0.25 -0.04 0.97 0.47 2k5nA7 VAL 34 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 2k5nA7 ALA 35 H 0.01 0.70 0.16 -0.55 8.40 8.72 2k5nA7 ALA 35 HA -0.00 0.12 0.43 -0.75 4.34 4.13 2k5nA7 ALA 35 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2k5nA7 ASN 36 H -0.05 0.18 -0.01 -0.55 8.53 8.10 2k5nA7 ASN 36 HA -0.05 0.27 0.91 -0.75 4.76 5.13 2k5nA7 ASN 36 HB2 -0.10 -0.06 0.12 -0.04 2.88 2.80 2k5nA7 ASN 36 HB3 -0.06 0.13 -0.07 -0.04 2.79 2.75 2k5nA7 ASN 36 HD21 -0.10 0.01 0.08 -0.04 7.03 6.97 2k5nA7 ASN 36 HD22 -0.05 0.37 0.19 -0.04 7.74 8.21 2k5nA7 PRO 37 HA -0.24 0.08 0.40 -0.51 4.44 4.17 2k5nA7 PRO 37 HB2 0.09 0.02 0.01 -0.04 2.28 2.35 2k5nA7 PRO 37 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2k5nA7 PRO 37 HG2 0.02 0.01 -0.03 -0.04 2.03 1.99 2k5nA7 PRO 37 HG3 0.03 0.18 -0.00 -0.04 2.03 2.19 2k5nA7 PRO 37 HD2 -0.03 0.13 0.08 -0.04 3.68 3.82 2k5nA7 PRO 37 HD3 -0.03 0.33 -0.43 -0.04 3.65 3.48 2k5nA7 ASP 38 H -0.04 0.15 -0.33 -0.55 8.40 7.62 2k5nA7 ASP 38 HA 0.05 0.14 0.42 -0.75 4.63 4.48 2k5nA7 ASP 38 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 2k5nA7 ASP 38 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 2k5nA7 LEU 39 H -0.10 0.21 -0.52 -0.55 8.37 7.41 2k5nA7 LEU 39 HA -0.10 0.16 0.65 -0.75 4.35 4.31 2k5nA7 LEU 39 HB2 -0.12 0.13 0.04 -0.04 1.64 1.65 2k5nA7 LEU 39 HB3 -0.10 -0.04 0.11 -0.04 1.64 1.57 2k5nA7 LEU 39 HG -0.14 -0.05 -0.17 -0.04 1.64 1.24 2k5nA7 LEU 39 HD13 -0.30 0.03 0.02 -0.04 0.93 0.64 2k5nA7 LEU 39 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 2k5nA7 ILE 40 H -0.18 0.28 -0.54 -0.55 8.25 7.26 2k5nA7 ILE 40 HA -0.28 0.04 0.45 -0.75 4.18 3.64 2k5nA7 ILE 40 HB -0.41 0.18 0.11 -0.04 1.89 1.72 2k5nA7 ILE 40 HG12 -0.51 0.00 -0.10 -0.04 1.49 0.83 2k5nA7 ILE 40 HG13 -0.37 -0.04 0.05 -0.04 1.21 0.81 2k5nA7 ILE 40 HG23 -1.06 -0.02 -0.25 -0.04 0.93 -0.45 2k5nA7 ILE 40 HD13 -1.20 -0.01 -0.09 -0.04 0.88 -0.46 2k5nA7 LYS 41 H -0.18 0.22 0.20 -0.55 8.42 8.11 2k5nA7 LYS 41 HA -0.07 0.14 0.46 -0.75 4.32 4.09 2k5nA7 LYS 41 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.87 2k5nA7 LYS 41 HB3 -0.09 0.08 -0.08 -0.04 1.79 1.66 2k5nA7 LYS 41 HG2 -0.09 0.00 -0.05 -0.04 1.46 1.29 2k5nA7 LYS 41 HG3 -0.06 0.06 -0.29 -0.04 1.46 1.12 2k5nA7 LYS 41 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.53 2k5nA7 LYS 41 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.60 2k5nA7 LYS 41 HE2 -0.07 0.03 -0.09 -0.04 2.99 2.83 2k5nA7 LYS 41 HE3 -0.06 -0.03 -0.07 -0.04 2.99 2.79 2k5nA7 LYS 42 H -0.03 0.15 0.12 -0.55 8.42 8.10 2k5nA7 LYS 42 HA -0.04 0.06 0.44 -0.75 4.32 4.02 2k5nA7 LYS 42 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2k5nA7 LYS 42 HB3 -0.01 0.03 0.08 -0.04 1.79 1.84 2k5nA7 LYS 42 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.29 2k5nA7 LYS 42 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2k5nA7 LYS 42 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.54 2k5nA7 LYS 42 HD3 -0.01 0.09 -0.14 -0.04 1.68 1.57 2k5nA7 LYS 42 HE2 -0.00 0.08 0.19 -0.04 2.99 3.22 2k5nA7 LYS 42 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.02 2k5nA7 ASP 43 H -0.04 0.65 0.34 -0.55 8.40 8.80 2k5nA7 ASP 43 HA -0.02 0.06 0.32 -0.75 4.63 4.23 2k5nA7 ASP 43 HB2 -0.02 0.25 0.17 -0.04 2.71 3.07 2k5nA7 ASP 43 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 2k5nA7 ALA 44 H -0.07 0.15 -0.27 -0.55 8.40 7.66 2k5nA7 ALA 44 HA -0.05 0.14 0.62 -0.75 4.34 4.30 2k5nA7 ALA 44 HB3 -0.09 0.01 0.02 -0.04 1.41 1.30 2k5nA7 ALA 45 H -0.04 0.19 0.22 -0.55 8.40 8.22 2k5nA7 ALA 45 HA -0.03 0.24 0.88 -0.75 4.34 4.68 2k5nA7 ALA 45 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 2k5nA7 VAL 46 H -0.01 0.70 0.40 -0.55 8.24 8.79 2k5nA7 VAL 46 HA -0.02 0.12 1.00 -0.75 4.13 4.47 2k5nA7 VAL 46 HB 0.07 0.11 -0.12 -0.04 2.12 2.14 2k5nA7 VAL 46 HG13 -0.13 -0.04 -0.37 -0.04 0.97 0.38 2k5nA7 VAL 46 HG23 0.11 -0.00 -0.34 -0.04 0.95 0.67 2k5nA7 THR 47 H 0.02 0.84 0.39 -0.55 8.28 8.97 2k5nA7 THR 47 HA -0.33 0.31 1.00 -0.75 4.39 4.62 2k5nA7 THR 47 HB -0.04 -0.02 0.03 -0.04 4.32 4.24 2k5nA7 THR 47 HG23 -0.14 -0.02 -0.09 -0.04 1.22 0.92 2k5nA7 PHE 48 H -0.44 0.52 0.36 -0.55 8.34 8.24 2k5nA7 PHE 48 HA 0.06 0.28 0.59 -0.75 4.62 4.80 2k5nA7 PHE 48 HB2 0.08 0.06 -0.01 -0.04 3.15 3.24 2k5nA7 PHE 48 HB3 0.18 -0.02 -0.25 -0.04 3.06 2.93 2k5nA7 PHE 48 HD2 0.10 0.03 -0.57 -0.04 7.28 6.80 2k5nA7 PHE 48 HE2 0.09 -0.07 -0.31 -0.04 7.38 7.04 2k5nA7 PHE 48 HZ 0.14 -0.08 -0.32 -0.04 7.32 7.01 2k5nA7 GLU 49 H 0.26 0.71 0.27 -0.55 8.60 9.29 2k5nA7 GLU 49 HA 0.11 0.29 0.94 -0.75 4.29 4.87 2k5nA7 GLU 49 HB2 0.16 -0.14 0.01 -0.04 2.09 2.07 2k5nA7 GLU 49 HB3 0.10 0.08 0.06 -0.04 1.99 2.19 2k5nA7 GLU 49 HG2 0.13 0.05 -0.08 -0.04 2.34 2.40 2k5nA7 GLU 49 HG3 0.10 -0.03 -0.06 -0.04 2.34 2.31 2k5nA7 PRO 50 HA 0.04 0.10 0.63 -0.51 4.44 4.71 2k5nA7 PRO 50 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 2k5nA7 PRO 50 HB3 0.09 -0.01 0.12 -0.04 2.02 2.18 2k5nA7 PRO 50 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 2k5nA7 PRO 50 HG3 0.05 0.08 0.13 -0.04 2.03 2.26 2k5nA7 PRO 50 HD2 0.06 0.01 0.26 -0.04 3.68 3.98 2k5nA7 PRO 50 HD3 0.08 0.50 0.35 -0.04 3.65 4.54 2k5nA7 THR 51 H -0.11 0.46 0.39 -0.55 8.28 8.47 2k5nA7 THR 51 HA -0.05 0.06 0.40 -0.75 4.39 4.05 2k5nA7 THR 51 HB -0.19 0.14 -0.18 -0.04 4.32 4.04 2k5nA7 THR 51 HG23 -0.98 -0.01 -0.48 -0.04 1.22 -0.30 2k5nA7 THR 52 H -0.05 0.16 0.17 -0.55 8.28 8.01 2k5nA7 THR 52 HA -0.06 0.15 1.07 -0.75 4.39 4.80 2k5nA7 THR 52 HB -0.01 -0.01 -0.00 -0.04 4.32 4.26 2k5nA7 THR 52 HG23 -0.02 0.05 0.03 -0.04 1.22 1.25 2k5nA7 ASN 53 H -0.04 0.60 0.33 -0.55 8.53 8.88 2k5nA7 ASN 53 HA -0.02 0.17 0.84 -0.75 4.76 4.99 2k5nA7 ASN 53 HB2 -0.04 0.05 -0.25 -0.04 2.88 2.60 2k5nA7 ASN 53 HB3 -0.07 -0.06 -0.09 -0.04 2.79 2.53 2k5nA7 ASN 53 HD21 0.03 0.12 0.02 -0.04 7.03 7.16 2k5nA7 ASN 53 HD22 -0.05 0.02 0.03 -0.04 7.74 7.70 2k5nA7 ASN 54 H -0.05 0.15 0.13 -0.55 8.53 8.21 2k5nA7 ASN 54 HA -0.03 0.12 0.42 -0.75 4.76 4.51 2k5nA7 ASN 54 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 2k5nA7 ASN 54 HB3 -0.06 -0.04 0.10 -0.04 2.79 2.74 2k5nA7 ASN 54 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 2k5nA7 ASN 54 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2k5nA7 LYS 55 H -0.12 -0.05 -0.19 -0.55 8.42 7.49 2k5nA7 LYS 55 HA -0.06 0.16 0.56 -0.75 4.32 4.23 2k5nA7 LYS 55 HB2 -0.22 -0.06 0.05 -0.04 1.87 1.60 2k5nA7 LYS 55 HB3 -0.08 0.04 -0.00 -0.04 1.79 1.70 2k5nA7 LYS 55 HG2 -0.09 0.06 -0.04 -0.04 1.46 1.35 2k5nA7 LYS 55 HG3 -0.17 -0.09 -0.01 -0.04 1.46 1.15 2k5nA7 LYS 55 HD2 -0.44 -0.01 -0.01 -0.04 1.69 1.18 2k5nA7 LYS 55 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.56 2k5nA7 LYS 55 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.78 2k5nA7 LYS 55 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 2k5nA7 GLY 56 H -0.07 -0.04 -0.14 -0.55 8.43 7.63 2k5nA7 GLY 56 HA2 -0.01 0.18 0.46 -0.51 4.01 4.13 2k5nA7 GLY 56 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 2k5nA7 LEU 57 H 0.02 0.15 0.19 -0.55 8.37 8.19 2k5nA7 LEU 57 HA -0.03 0.17 0.89 -0.75 4.35 4.62 2k5nA7 LEU 57 HB2 0.02 -0.03 0.08 -0.04 1.64 1.68 2k5nA7 LEU 57 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 2k5nA7 LEU 57 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 2k5nA7 LEU 57 HD13 0.02 0.00 -0.02 -0.04 0.93 0.90 2k5nA7 LEU 57 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2k5nA7 SER 58 H -0.13 0.61 0.34 -0.55 8.46 8.74 2k5nA7 SER 58 HA -0.25 0.09 0.79 -0.75 4.49 4.36 2k5nA7 SER 58 HB2 -0.26 0.05 -0.01 -0.04 3.95 3.69 2k5nA7 SER 58 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.82 2k5nA7 ALA 59 H -0.75 0.36 0.18 -0.55 8.40 7.64 2k5nA7 ALA 59 HA -0.37 0.30 0.90 -0.75 4.34 4.42 2k5nA7 ALA 59 HB3 -0.90 -0.02 -0.12 -0.04 1.41 0.33 2k5nA7 TYR 60 H -0.04 0.62 0.23 -0.55 8.29 8.55 2k5nA7 TYR 60 HA -0.02 0.18 0.93 -0.75 4.56 4.89 2k5nA7 TYR 60 HB2 0.02 0.04 -0.01 -0.04 3.06 3.08 2k5nA7 TYR 60 HB3 0.02 -0.06 0.14 -0.04 2.98 3.04 2k5nA7 TYR 60 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.14 2k5nA7 TYR 60 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2k5nA7 ALA 61 H 0.17 0.18 0.21 -0.55 8.40 8.41 2k5nA7 ALA 61 HA 0.08 0.07 0.32 -0.75 4.34 4.06 2k5nA7 ALA 61 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 2k5nA7 VAL 62 H 0.13 0.47 0.03 -0.55 8.24 8.32 2k5nA7 VAL 62 HA 0.25 0.34 0.55 -0.75 4.13 4.52 2k5nA7 VAL 62 HB 0.09 -0.14 0.09 -0.04 2.12 2.12 2k5nA7 VAL 62 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.76 2k5nA7 VAL 62 HG23 0.35 0.01 -0.26 -0.04 0.95 1.02 2k5nA7 LYS 63 H 0.09 0.74 0.44 -0.55 8.42 9.13 2k5nA7 LYS 63 HA -0.01 -0.04 1.04 -0.75 4.32 4.56 2k5nA7 LYS 63 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 2k5nA7 LYS 63 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 2k5nA7 LYS 63 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 2k5nA7 LYS 63 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 2k5nA7 LYS 63 HD2 0.06 0.27 0.15 -0.04 1.69 2.13 2k5nA7 LYS 63 HD3 0.00 -0.11 -0.09 -0.04 1.68 1.45 2k5nA7 LYS 63 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 2k5nA7 LYS 63 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 2k5nA7 VAL 64 H -0.06 0.09 0.15 -0.55 8.24 7.87 2k5nA7 VAL 64 HA -0.07 0.09 0.72 -0.75 4.13 4.13 2k5nA7 VAL 64 HB -0.11 -0.02 0.01 -0.04 2.12 1.97 2k5nA7 VAL 64 HG13 -0.12 0.04 -0.18 -0.04 0.97 0.67 2k5nA7 VAL 64 HG23 -0.21 -0.03 -0.16 -0.04 0.95 0.51 2k5nA7 VAL 65 H -0.05 0.83 0.33 -0.55 8.24 8.80 2k5nA7 VAL 65 HA -0.00 0.21 0.94 -0.75 4.13 4.52 2k5nA7 VAL 65 HB -0.03 -0.02 0.10 -0.04 2.12 2.12 2k5nA7 VAL 65 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 2k5nA7 VAL 65 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 2k5nA7 PRO 66 HA -0.02 0.15 0.80 -0.51 4.44 4.86 2k5nA7 PRO 66 HB2 -0.01 -0.26 0.08 -0.04 2.28 2.05 2k5nA7 PRO 66 HB3 -0.04 0.17 0.09 -0.04 2.02 2.19 2k5nA7 PRO 66 HG2 0.02 -0.09 -0.01 -0.04 2.03 1.91 2k5nA7 PRO 66 HG3 -0.05 0.09 0.01 -0.04 2.03 2.03 2k5nA7 PRO 66 HD2 0.05 0.13 0.16 -0.04 3.68 3.97 2k5nA7 PRO 66 HD3 -0.02 0.27 -0.53 -0.04 3.65 3.33 2k5nA7 LEU 67 H -0.00 0.16 0.13 -0.55 8.37 8.11 2k5nA7 LEU 67 HA 0.00 0.23 0.68 -0.75 4.35 4.51 2k5nA7 LEU 67 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 2k5nA7 LEU 67 HB3 -0.01 0.01 0.06 -0.04 1.64 1.67 2k5nA7 LEU 67 HG 0.00 0.02 -0.22 -0.04 1.64 1.40 2k5nA7 LEU 67 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2k5nA7 LEU 67 HD23 -0.01 -0.03 0.07 -0.04 0.89 0.88 2k5nA7 GLU 68 H 0.03 -0.08 -0.38 -0.55 8.60 7.62 2k5nA7 GLU 68 HA 0.05 0.23 0.62 -0.75 4.29 4.43 2k5nA7 GLU 68 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 2k5nA7 GLU 68 HB3 0.04 -0.21 0.17 -0.04 1.99 1.95 2k5nA7 GLU 68 HG2 0.10 0.05 -0.08 -0.04 2.34 2.37 2k5nA7 GLU 68 HG3 0.15 -0.30 -0.10 -0.04 2.34 2.05 2k5nA7 HIS 69 H 0.05 0.08 0.05 -0.55 8.41 8.04 2k5nA7 HIS 69 HA -0.04 -0.03 0.27 -0.75 4.63 4.08 2k5nA7 HIS 69 HB2 -0.02 0.02 -0.23 -0.04 3.26 2.99 2k5nA7 HIS 69 HB3 -0.01 0.20 0.11 -0.04 3.20 3.46 2k5nA7 HIS 69 HD2 -0.03 0.05 0.01 -0.04 6.97 6.96 2k5nA7 HIS 69 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 2k5nA7 HIS 70 H 0.12 -0.03 -0.33 -0.55 8.41 7.62 2k5nA7 HIS 70 HA 0.00 0.21 0.65 -0.75 4.63 4.74 2k5nA7 HIS 70 HB2 0.04 0.19 -0.16 -0.04 3.26 3.30 2k5nA7 HIS 70 HB3 0.06 -0.05 -0.05 -0.04 3.20 3.11 2k5nA7 HIS 70 HD2 0.05 0.02 0.04 -0.04 6.97 7.04 2k5nA7 HIS 70 HE1 0.07 -0.04 0.02 -0.04 7.75 7.75 2k5nA7 HIS 71 H -0.10 -0.05 -0.22 -0.55 8.41 7.49 2k5nA7 HIS 71 HA -0.02 -0.02 0.29 -0.75 4.63 4.14 2k5nA7 HIS 71 HB2 -0.17 0.34 0.23 -0.04 3.26 3.61 2k5nA7 HIS 71 HB3 -0.19 -0.03 0.01 -0.04 3.20 2.95 2k5nA7 HIS 71 HD2 -0.10 -0.02 -0.00 -0.04 6.97 6.80 2k5nA7 HIS 71 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2k5nA7 HIS 72 H -0.06 0.20 0.09 -0.55 8.41 8.09 2k5nA7 HIS 72 HA 0.12 0.19 0.81 -0.75 4.63 5.01 2k5nA7 HIS 72 HB2 0.09 0.04 -0.05 -0.04 3.26 3.30 2k5nA7 HIS 72 HB3 0.06 -0.01 -0.16 -0.04 3.20 3.05 2k5nA7 HIS 72 HD2 0.13 -0.01 -0.22 -0.04 6.97 6.83 2k5nA7 HIS 72 HE1 -0.02 0.02 0.12 -0.04 7.75 7.83 2k5nA7 HIS 73 H 0.29 0.20 0.04 -0.55 8.41 8.40 2k5nA7 HIS 73 HA -0.04 0.10 0.64 -0.75 4.63 4.58 2k5nA7 HIS 73 HB2 0.03 0.01 0.18 -0.04 3.26 3.44 2k5nA7 HIS 73 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 2k5nA7 HIS 73 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 2k5nA7 HIS 73 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.64 2k5nA7 HIS 74 H 0.03 0.28 0.13 -0.55 8.41 8.30 2k5nA7 HIS 74 HA 0.10 0.22 0.60 -0.75 4.63 4.80 2k5nA7 HIS 74 HB2 0.18 0.04 -0.07 -0.04 3.26 3.37 2k5nA7 HIS 74 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 2k5nA7 HIS 74 HD2 0.13 0.01 -0.02 -0.04 6.97 7.05 2k5nA7 HIS 74 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76