============================================================================= 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 6.468 3.875 1.747 -99.200 -91.000 TRP6 10 1.020 5.313 3.621 -0.296 -99.200 -91.000 PHE 11 1.000 12.555 -0.479 0.955 -99.200 -91.000 PHE 16 1.000 10.780 -0.240 -6.763 -99.200 -91.000 PHE 18 1.000 7.492 -5.532 -1.910 -99.200 -91.000 TYR 28 0.840 5.401 -3.174 -7.391 -99.200 -91.000 PHE 29 1.000 -0.233 -1.863 -1.619 -99.200 -91.000 HIS 30 0.900 5.209 3.068 -8.843 -99.200 -91.000 PHE 48 1.000 -5.193 -2.855 -0.511 -99.200 -91.000 TYR 60 0.840 -4.263 -0.343 -10.509 -99.200 -91.000 HIS 69 0.900 -5.340 16.424 7.900 -99.200 -91.000 HIS 70 0.900 2.246 16.976 12.061 -99.200 -91.000 HIS 71 0.900 -3.212 20.991 10.285 -99.200 -91.000 HIS 72 0.900 5.715 17.843 6.448 -99.200 -91.000 HIS 73 0.900 3.537 25.175 7.923 -99.200 -91.000 HIS 74 0.900 8.036 25.816 6.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA15 MET 1 HA 0.00 -0.10 0.19 -0.75 4.52 3.86 2k5nA15 MET 1 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 2k5nA15 MET 1 HB3 0.01 -0.08 0.04 -0.04 2.03 1.96 2k5nA15 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.64 2k5nA15 MET 1 HG3 0.01 0.01 0.05 -0.04 2.56 2.58 2k5nA15 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2k5nA15 ALA 2 H -0.00 -0.01 0.08 -0.55 8.40 7.92 2k5nA15 ALA 2 HA -0.05 0.07 0.42 -0.75 4.34 4.02 2k5nA15 ALA 2 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 2k5nA15 MET 3 H -0.25 0.74 0.40 -0.55 8.47 8.81 2k5nA15 MET 3 HA -0.17 0.26 0.96 -0.75 4.52 4.81 2k5nA15 MET 3 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.01 2k5nA15 MET 3 HB3 -0.51 -0.04 -0.06 -0.04 2.03 1.38 2k5nA15 MET 3 HG2 -0.13 -0.06 0.14 -0.04 2.63 2.54 2k5nA15 MET 3 HG3 -0.07 0.11 0.12 -0.04 2.56 2.68 2k5nA15 MET 3 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 2k5nA15 ASN 4 H -0.22 0.13 0.23 -0.55 8.53 8.13 2k5nA15 ASN 4 HA -0.32 0.46 1.25 -0.75 4.76 5.39 2k5nA15 ASN 4 HB2 -0.07 0.06 0.06 -0.04 2.88 2.89 2k5nA15 ASN 4 HB3 -0.12 0.04 -0.09 -0.04 2.79 2.59 2k5nA15 ASN 4 HD21 -0.04 0.05 -0.04 -0.04 7.03 6.96 2k5nA15 ASN 4 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2k5nA15 GLY 5 H 0.04 0.76 0.39 -0.55 8.43 9.07 2k5nA15 GLY 5 HA2 0.12 0.07 0.89 -0.51 4.01 4.58 2k5nA15 GLY 5 HA3 0.36 -0.03 0.06 -0.51 4.01 3.89 2k5nA15 THR 6 H 0.06 0.81 0.26 -0.55 8.28 8.86 2k5nA15 THR 6 HA -0.02 0.34 1.00 -0.75 4.39 4.95 2k5nA15 THR 6 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 2k5nA15 THR 6 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.01 2k5nA15 ILE 7 H -0.08 0.73 0.19 -0.55 8.25 8.53 2k5nA15 ILE 7 HA -0.17 -0.02 0.44 -0.75 4.18 3.68 2k5nA15 ILE 7 HB -0.13 0.01 0.21 -0.04 1.89 1.94 2k5nA15 ILE 7 HG12 -0.32 -0.07 -0.18 -0.04 1.49 0.88 2k5nA15 ILE 7 HG13 -0.16 0.24 -0.06 -0.04 1.21 1.19 2k5nA15 ILE 7 HG23 -0.19 -0.01 -0.36 -0.04 0.93 0.32 2k5nA15 ILE 7 HD13 -0.30 0.00 -0.10 -0.04 0.88 0.44 2k5nA15 THR 8 H -0.04 0.29 0.38 -0.55 8.28 8.36 2k5nA15 THR 8 HA -0.01 0.16 1.00 -0.75 4.39 4.79 2k5nA15 THR 8 HB 0.02 -0.00 0.02 -0.04 4.32 4.32 2k5nA15 THR 8 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 2k5nA15 THR 9 H 0.08 0.50 0.36 -0.55 8.28 8.67 2k5nA15 THR 9 HA -0.04 0.21 0.95 -0.75 4.39 4.76 2k5nA15 THR 9 HB 0.41 -0.08 0.15 -0.04 4.32 4.77 2k5nA15 THR 9 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 2k5nA15 TRP 10 H -0.26 0.29 0.11 -0.55 7.97 7.57 2k5nA15 TRP 10 HA -0.18 0.10 0.75 -0.75 4.62 4.54 2k5nA15 TRP 10 HB2 -0.15 0.04 -0.31 -0.04 3.23 2.76 2k5nA15 TRP 10 HB3 -0.17 0.01 -0.13 -0.04 3.23 2.90 2k5nA15 TRP 10 HD1 -0.08 0.01 -0.19 -0.04 7.22 6.92 2k5nA15 TRP 10 HE1 -0.03 0.07 -0.06 -0.04 10.20 10.14 2k5nA15 TRP 10 HE3 -0.14 -0.07 -0.01 -0.04 7.59 7.32 2k5nA15 TRP 10 HZ2 -0.02 0.04 -0.06 -0.04 7.44 7.37 2k5nA15 TRP 10 HZ3 -0.05 -0.08 -0.50 -0.04 7.13 6.46 2k5nA15 TRP 10 HH2 -0.01 -0.07 -0.23 -0.04 7.19 6.83 2k5nA15 PHE 11 H -0.77 0.73 0.16 -0.55 8.34 7.90 2k5nA15 PHE 11 HA -0.29 0.18 0.93 -0.75 4.62 4.68 2k5nA15 PHE 11 HB2 -0.22 -0.01 0.20 -0.04 3.15 3.08 2k5nA15 PHE 11 HB3 -0.16 -0.09 0.12 -0.04 3.06 2.89 2k5nA15 PHE 11 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.14 2k5nA15 PHE 11 HE2 0.07 0.02 -0.07 -0.04 7.38 7.37 2k5nA15 PHE 11 HZ 0.03 0.03 -0.05 -0.04 7.32 7.30 2k5nA15 LYS 12 H -0.30 0.26 0.03 -0.55 8.42 7.85 2k5nA15 LYS 12 HA -0.45 0.10 0.25 -0.75 4.32 3.47 2k5nA15 LYS 12 HB2 0.31 0.08 0.08 -0.04 1.87 2.29 2k5nA15 LYS 12 HB3 0.05 -0.04 0.08 -0.04 1.79 1.84 2k5nA15 LYS 12 HG2 0.10 0.00 -0.14 -0.04 1.46 1.38 2k5nA15 LYS 12 HG3 0.38 0.05 -0.01 -0.04 1.46 1.84 2k5nA15 LYS 12 HD2 0.19 0.08 0.01 -0.04 1.69 1.93 2k5nA15 LYS 12 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.67 2k5nA15 LYS 12 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.95 2k5nA15 LYS 12 HE3 0.13 0.01 -0.10 -0.04 2.99 2.99 2k5nA15 ASP 13 H -0.06 0.03 -0.11 -0.55 8.40 7.71 2k5nA15 ASP 13 HA -0.04 0.15 0.40 -0.75 4.63 4.39 2k5nA15 ASP 13 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2k5nA15 ASP 13 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 2k5nA15 LYS 14 H -0.07 -0.05 -0.22 -0.55 8.42 7.52 2k5nA15 LYS 14 HA -0.05 0.11 0.43 -0.75 4.32 4.06 2k5nA15 LYS 14 HB2 0.07 -0.01 0.15 -0.04 1.87 2.04 2k5nA15 LYS 14 HB3 0.39 0.03 0.05 -0.04 1.79 2.22 2k5nA15 LYS 14 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.32 2k5nA15 LYS 14 HG3 -0.27 -0.00 0.04 -0.04 1.46 1.19 2k5nA15 LYS 14 HD2 -0.13 0.01 0.00 -0.04 1.69 1.53 2k5nA15 LYS 14 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 2k5nA15 LYS 14 HE2 0.05 0.05 0.07 -0.04 2.99 3.12 2k5nA15 LYS 14 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2k5nA15 GLY 15 H -0.37 0.57 -0.13 -0.55 8.43 7.95 2k5nA15 GLY 15 HA2 -0.38 0.04 0.32 -0.51 4.01 3.48 2k5nA15 GLY 15 HA3 -0.51 0.18 0.78 -0.51 4.01 3.95 2k5nA15 PHE 16 H -0.32 0.03 -0.11 -0.55 8.34 7.39 2k5nA15 PHE 16 HA -0.48 0.29 0.83 -0.75 4.62 4.50 2k5nA15 PHE 16 HB2 -0.09 -0.08 -0.01 -0.04 3.15 2.93 2k5nA15 PHE 16 HB3 -0.27 0.03 0.07 -0.04 3.06 2.85 2k5nA15 PHE 16 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.13 2k5nA15 PHE 16 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 2k5nA15 PHE 16 HZ -0.04 0.00 -0.01 -0.04 7.32 7.24 2k5nA15 GLY 17 H -0.45 0.45 0.32 -0.55 8.43 8.20 2k5nA15 GLY 17 HA2 0.02 0.03 0.45 -0.51 4.01 4.00 2k5nA15 GLY 17 HA3 0.45 0.02 0.27 -0.51 4.01 4.23 2k5nA15 PHE 18 H 0.16 0.97 0.34 -0.55 8.34 9.26 2k5nA15 PHE 18 HA 0.19 0.37 0.97 -0.75 4.62 5.40 2k5nA15 PHE 18 HB2 0.06 -0.10 0.14 -0.04 3.15 3.21 2k5nA15 PHE 18 HB3 0.09 0.01 -0.01 -0.04 3.06 3.10 2k5nA15 PHE 18 HD2 0.15 -0.01 -0.18 -0.04 7.28 7.20 2k5nA15 PHE 18 HE2 0.20 0.00 -0.09 -0.04 7.38 7.45 2k5nA15 PHE 18 HZ 0.12 0.01 -0.05 -0.04 7.32 7.36 2k5nA15 ILE 19 H 0.20 0.54 0.23 -0.55 8.25 8.67 2k5nA15 ILE 19 HA -0.09 0.10 1.02 -0.75 4.18 4.46 2k5nA15 ILE 19 HB -1.51 -0.00 -0.11 -0.04 1.89 0.23 2k5nA15 ILE 19 HG12 -0.37 -0.07 -0.14 -0.04 1.49 0.87 2k5nA15 ILE 19 HG13 -0.68 -0.07 -0.58 -0.04 1.21 -0.17 2k5nA15 ILE 19 HG23 -0.14 0.05 -0.55 -0.04 0.93 0.26 2k5nA15 ILE 19 HD13 -1.03 0.01 -0.29 -0.04 0.88 -0.46 2k5nA15 LYS 20 H 0.02 0.44 0.24 -0.55 8.42 8.56 2k5nA15 LYS 20 HA 0.12 0.22 0.82 -0.75 4.32 4.73 2k5nA15 LYS 20 HB2 0.06 -0.08 -0.05 -0.04 1.87 1.76 2k5nA15 LYS 20 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 2k5nA15 LYS 20 HG2 0.07 0.37 -0.29 -0.04 1.46 1.57 2k5nA15 LYS 20 HG3 0.07 -0.15 -0.21 -0.04 1.46 1.12 2k5nA15 LYS 20 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.56 2k5nA15 LYS 20 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 2k5nA15 LYS 20 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 2k5nA15 LYS 20 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.88 2k5nA15 ASP 21 H 0.18 0.23 0.09 -0.55 8.40 8.35 2k5nA15 ASP 21 HA 0.17 0.11 0.98 -0.75 4.63 5.13 2k5nA15 ASP 21 HB2 0.15 0.08 0.25 -0.04 2.71 3.14 2k5nA15 ASP 21 HB3 0.57 0.02 -0.09 -0.04 2.70 3.16 2k5nA15 GLU 22 H 0.05 0.44 0.28 -0.55 8.60 8.83 2k5nA15 GLU 22 HA 0.03 0.17 0.49 -0.75 4.29 4.23 2k5nA15 GLU 22 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2k5nA15 GLU 22 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2k5nA15 GLU 22 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 2k5nA15 GLU 22 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2k5nA15 ASN 23 H 0.07 -0.11 -0.28 -0.55 8.53 7.65 2k5nA15 ASN 23 HA 0.03 0.23 0.65 -0.75 4.76 4.92 2k5nA15 ASN 23 HB2 0.02 -0.00 0.03 -0.04 2.88 2.89 2k5nA15 ASN 23 HB3 0.06 -0.08 0.06 -0.04 2.79 2.79 2k5nA15 ASN 23 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 2k5nA15 ASN 23 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 2k5nA15 GLY 24 H 0.08 -0.12 -0.12 -0.55 8.43 7.73 2k5nA15 GLY 24 HA2 0.04 0.29 0.93 -0.51 4.01 4.76 2k5nA15 GLY 24 HA3 0.06 -0.05 0.30 -0.51 4.01 3.81 2k5nA15 ASP 25 H 0.09 0.14 0.17 -0.55 8.40 8.25 2k5nA15 ASP 25 HA 0.06 0.24 0.83 -0.75 4.63 5.00 2k5nA15 ASP 25 HB2 0.05 0.05 -0.32 -0.04 2.71 2.45 2k5nA15 ASP 25 HB3 0.06 0.02 -0.08 -0.04 2.70 2.66 2k5nA15 ASN 26 H 0.07 0.15 0.12 -0.55 8.53 8.33 2k5nA15 ASN 26 HA 0.15 0.14 0.43 -0.75 4.76 4.73 2k5nA15 ASN 26 HB2 0.06 -0.00 0.13 -0.04 2.88 3.03 2k5nA15 ASN 26 HB3 0.18 0.03 -0.11 -0.04 2.79 2.85 2k5nA15 ASN 26 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 2k5nA15 ASN 26 HD22 0.03 0.04 -0.03 -0.04 7.74 7.74 2k5nA15 ARG 27 H 0.26 0.62 0.36 -0.55 8.46 9.15 2k5nA15 ARG 27 HA 0.15 0.17 0.81 -0.75 4.34 4.72 2k5nA15 ARG 27 HB2 0.07 -0.02 -0.08 -0.04 1.90 1.84 2k5nA15 ARG 27 HB3 -0.11 -0.03 -0.32 -0.04 1.80 1.30 2k5nA15 ARG 27 HG2 0.07 -0.03 -0.24 -0.04 1.67 1.42 2k5nA15 ARG 27 HG3 0.13 0.20 0.02 -0.04 1.67 1.98 2k5nA15 ARG 27 HD2 -0.08 -0.00 -0.16 -0.04 3.22 2.93 2k5nA15 ARG 27 HD3 -0.00 0.04 -0.10 -0.04 3.22 3.11 2k5nA15 TYR 28 H 0.18 0.88 0.41 -0.55 8.29 9.21 2k5nA15 TYR 28 HA 0.03 0.14 0.76 -0.75 4.56 4.73 2k5nA15 TYR 28 HB2 0.12 -0.01 0.13 -0.04 3.06 3.25 2k5nA15 TYR 28 HB3 -0.01 0.00 0.18 -0.04 2.98 3.11 2k5nA15 TYR 28 HD2 -0.01 -0.05 -0.08 -0.04 7.15 6.97 2k5nA15 TYR 28 HE2 0.18 -0.04 -0.07 -0.04 6.85 6.88 2k5nA15 PHE 29 H -0.22 0.76 0.41 -0.55 8.34 8.74 2k5nA15 PHE 29 HA -0.14 0.18 0.96 -0.75 4.62 4.87 2k5nA15 PHE 29 HB2 -0.02 -0.07 -0.20 -0.04 3.15 2.82 2k5nA15 PHE 29 HB3 0.03 -0.00 -0.16 -0.04 3.06 2.89 2k5nA15 PHE 29 HD2 -0.12 0.14 -0.26 -0.04 7.28 6.99 2k5nA15 PHE 29 HE2 -0.32 0.04 -0.17 -0.04 7.38 6.89 2k5nA15 PHE 29 HZ -1.44 -0.01 -0.27 -0.04 7.32 5.56 2k5nA15 HIS 30 H 0.14 0.23 0.11 -0.55 8.41 8.35 2k5nA15 HIS 30 HA -0.16 0.44 1.03 -0.75 4.63 5.18 2k5nA15 HIS 30 HB2 -0.01 0.06 -0.15 -0.04 3.26 3.12 2k5nA15 HIS 30 HB3 0.04 -0.08 0.10 -0.04 3.20 3.23 2k5nA15 HIS 30 HD2 0.15 0.01 -0.03 -0.04 6.97 7.06 2k5nA15 HIS 30 HE1 -0.09 0.05 0.04 -0.04 7.75 7.70 2k5nA15 VAL 31 H 0.10 0.79 0.25 -0.55 8.24 8.82 2k5nA15 VAL 31 HA 0.60 0.01 0.25 -0.75 4.13 4.24 2k5nA15 VAL 31 HB 0.06 0.02 0.14 -0.04 2.12 2.29 2k5nA15 VAL 31 HG13 0.09 0.04 0.04 -0.04 0.97 1.10 2k5nA15 VAL 31 HG23 0.26 0.02 0.02 -0.04 0.95 1.21 2k5nA15 ILE 32 H 0.31 0.05 -0.53 -0.55 8.25 7.53 2k5nA15 ILE 32 HA 0.04 0.15 0.37 -0.75 4.18 3.99 2k5nA15 ILE 32 HB -0.10 0.00 0.06 -0.04 1.89 1.80 2k5nA15 ILE 32 HG12 -0.10 -0.00 -0.04 -0.04 1.49 1.31 2k5nA15 ILE 32 HG13 -0.03 0.04 0.12 -0.04 1.21 1.30 2k5nA15 ILE 32 HG23 -0.67 -0.01 -0.10 -0.04 0.93 0.12 2k5nA15 ILE 32 HD13 -0.08 -0.00 0.01 -0.04 0.88 0.77 2k5nA15 LYS 33 H 0.09 0.48 -0.18 -0.55 8.42 8.26 2k5nA15 LYS 33 HA 0.04 0.18 0.74 -0.75 4.32 4.53 2k5nA15 LYS 33 HB2 0.11 0.06 0.16 -0.04 1.87 2.15 2k5nA15 LYS 33 HB3 0.18 -0.16 0.28 -0.04 1.79 2.05 2k5nA15 LYS 33 HG2 -0.04 -0.08 -0.07 -0.04 1.46 1.24 2k5nA15 LYS 33 HG3 0.21 0.04 0.03 -0.04 1.46 1.70 2k5nA15 LYS 33 HD2 0.03 -0.05 0.03 -0.04 1.69 1.65 2k5nA15 LYS 33 HD3 -0.01 0.14 -0.10 -0.04 1.68 1.67 2k5nA15 LYS 33 HE2 -0.11 -0.03 -0.11 -0.04 2.99 2.70 2k5nA15 LYS 33 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2k5nA15 VAL 34 H 0.11 0.30 -0.45 -0.55 8.24 7.65 2k5nA15 VAL 34 HA 0.08 0.10 0.90 -0.75 4.13 4.46 2k5nA15 VAL 34 HB 0.07 0.11 0.03 -0.04 2.12 2.29 2k5nA15 VAL 34 HG13 -0.09 -0.08 -0.27 -0.04 0.97 0.49 2k5nA15 VAL 34 HG23 0.10 0.03 -0.22 -0.04 0.95 0.82 2k5nA15 ALA 35 H 0.04 0.74 0.15 -0.55 8.40 8.79 2k5nA15 ALA 35 HA 0.03 0.09 0.40 -0.75 4.34 4.10 2k5nA15 ALA 35 HB3 0.02 -0.02 0.01 -0.04 1.41 1.39 2k5nA15 ASN 36 H -0.01 0.12 -0.16 -0.55 8.53 7.94 2k5nA15 ASN 36 HA 0.00 0.23 0.76 -0.75 4.76 5.01 2k5nA15 ASN 36 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.89 2k5nA15 ASN 36 HB3 0.01 0.13 -0.06 -0.04 2.79 2.82 2k5nA15 ASN 36 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.02 2k5nA15 ASN 36 HD22 -0.02 0.42 0.16 -0.04 7.74 8.25 2k5nA15 PRO 37 HA -0.21 0.06 0.32 -0.51 4.44 4.10 2k5nA15 PRO 37 HB2 0.27 0.01 0.00 -0.04 2.28 2.52 2k5nA15 PRO 37 HB3 0.13 0.03 0.08 -0.04 2.02 2.23 2k5nA15 PRO 37 HG2 0.09 -0.01 0.00 -0.04 2.03 2.07 2k5nA15 PRO 37 HG3 0.10 0.25 0.07 -0.04 2.03 2.41 2k5nA15 PRO 37 HD2 0.03 0.12 0.04 -0.04 3.68 3.83 2k5nA15 PRO 37 HD3 0.03 0.39 -0.34 -0.04 3.65 3.70 2k5nA15 ASP 38 H -0.00 0.16 -0.27 -0.55 8.40 7.73 2k5nA15 ASP 38 HA 0.03 0.12 0.45 -0.75 4.63 4.47 2k5nA15 ASP 38 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 2k5nA15 ASP 38 HB3 -0.03 0.02 -0.00 -0.04 2.70 2.65 2k5nA15 LEU 39 H -0.07 0.17 -0.46 -0.55 8.37 7.46 2k5nA15 LEU 39 HA -0.06 0.17 0.52 -0.75 4.35 4.22 2k5nA15 LEU 39 HB2 -0.06 0.11 0.01 -0.04 1.64 1.66 2k5nA15 LEU 39 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 2k5nA15 LEU 39 HG -0.02 -0.10 -0.09 -0.04 1.64 1.39 2k5nA15 LEU 39 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2k5nA15 LEU 39 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.78 2k5nA15 ILE 40 H -0.18 0.17 -0.68 -0.55 8.25 7.01 2k5nA15 ILE 40 HA -0.29 0.00 0.42 -0.75 4.18 3.55 2k5nA15 ILE 40 HB -0.70 0.21 0.08 -0.04 1.89 1.44 2k5nA15 ILE 40 HG12 -0.51 -0.02 -0.12 -0.04 1.49 0.80 2k5nA15 ILE 40 HG13 -0.41 0.03 0.03 -0.04 1.21 0.82 2k5nA15 ILE 40 HG23 -1.25 -0.03 -0.29 -0.04 0.93 -0.67 2k5nA15 ILE 40 HD13 -1.28 -0.02 -0.12 -0.04 0.88 -0.58 2k5nA15 LYS 41 H -0.18 0.20 0.20 -0.55 8.42 8.08 2k5nA15 LYS 41 HA -0.07 0.14 0.59 -0.75 4.32 4.22 2k5nA15 LYS 41 HB2 -0.07 -0.00 -0.01 -0.04 1.87 1.75 2k5nA15 LYS 41 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.79 2k5nA15 LYS 41 HG2 -0.04 0.10 -0.09 -0.04 1.46 1.39 2k5nA15 LYS 41 HG3 -0.07 0.08 -0.46 -0.04 1.46 0.97 2k5nA15 LYS 41 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 2k5nA15 LYS 41 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 2k5nA15 LYS 41 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 2k5nA15 LYS 41 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 2k5nA15 LYS 42 H -0.04 0.12 0.11 -0.55 8.42 8.06 2k5nA15 LYS 42 HA -0.05 0.10 0.39 -0.75 4.32 4.01 2k5nA15 LYS 42 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 2k5nA15 LYS 42 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.80 2k5nA15 LYS 42 HG2 -0.02 0.11 0.11 -0.04 1.46 1.61 2k5nA15 LYS 42 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.47 2k5nA15 LYS 42 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2k5nA15 LYS 42 HD3 -0.02 0.06 0.05 -0.04 1.68 1.73 2k5nA15 LYS 42 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2k5nA15 LYS 42 HE3 -0.01 0.01 0.19 -0.04 2.99 3.13 2k5nA15 ASP 43 H -0.05 0.72 0.35 -0.55 8.40 8.87 2k5nA15 ASP 43 HA -0.03 0.01 0.34 -0.75 4.63 4.20 2k5nA15 ASP 43 HB2 -0.02 -0.06 -0.14 -0.04 2.71 2.45 2k5nA15 ASP 43 HB3 -0.03 0.22 0.16 -0.04 2.70 3.02 2k5nA15 ALA 44 H -0.07 0.20 -0.45 -0.55 8.40 7.53 2k5nA15 ALA 44 HA -0.05 0.14 0.63 -0.75 4.34 4.31 2k5nA15 ALA 44 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 2k5nA15 ALA 45 H -0.04 0.24 0.23 -0.55 8.40 8.29 2k5nA15 ALA 45 HA -0.02 0.28 0.92 -0.75 4.34 4.76 2k5nA15 ALA 45 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 2k5nA15 VAL 46 H 0.02 0.68 0.37 -0.55 8.24 8.76 2k5nA15 VAL 46 HA 0.01 0.24 1.01 -0.75 4.13 4.63 2k5nA15 VAL 46 HB 0.16 0.03 -0.24 -0.04 2.12 2.02 2k5nA15 VAL 46 HG13 -0.11 -0.02 -0.40 -0.04 0.97 0.40 2k5nA15 VAL 46 HG23 0.18 -0.01 -0.31 -0.04 0.95 0.77 2k5nA15 THR 47 H 0.05 0.79 0.35 -0.55 8.28 8.91 2k5nA15 THR 47 HA -0.27 0.39 1.19 -0.75 4.39 4.94 2k5nA15 THR 47 HB -0.08 0.00 0.05 -0.04 4.32 4.25 2k5nA15 THR 47 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.94 2k5nA15 PHE 48 H -0.54 0.65 0.35 -0.55 8.34 8.24 2k5nA15 PHE 48 HA 0.06 0.32 0.74 -0.75 4.62 4.98 2k5nA15 PHE 48 HB2 0.04 0.10 -0.01 -0.04 3.15 3.24 2k5nA15 PHE 48 HB3 0.16 -0.06 -0.37 -0.04 3.06 2.75 2k5nA15 PHE 48 HD2 0.11 0.02 -0.60 -0.04 7.28 6.76 2k5nA15 PHE 48 HE2 0.10 -0.04 -0.30 -0.04 7.38 7.09 2k5nA15 PHE 48 HZ 0.15 -0.07 -0.34 -0.04 7.32 7.02 2k5nA15 GLU 49 H 0.25 0.68 0.24 -0.55 8.60 9.22 2k5nA15 GLU 49 HA 0.11 0.13 0.98 -0.75 4.29 4.75 2k5nA15 GLU 49 HB2 0.20 -0.11 0.06 -0.04 2.09 2.20 2k5nA15 GLU 49 HB3 0.13 0.14 0.04 -0.04 1.99 2.26 2k5nA15 GLU 49 HG2 0.10 0.01 -0.08 -0.04 2.34 2.33 2k5nA15 GLU 49 HG3 0.10 0.01 -0.01 -0.04 2.34 2.40 2k5nA15 PRO 50 HA 0.06 0.14 0.68 -0.51 4.44 4.81 2k5nA15 PRO 50 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 2k5nA15 PRO 50 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 2k5nA15 PRO 50 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2k5nA15 PRO 50 HG3 0.06 0.06 0.06 -0.04 2.03 2.16 2k5nA15 PRO 50 HD2 0.07 0.09 0.27 -0.04 3.68 4.07 2k5nA15 PRO 50 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 2k5nA15 THR 51 H -0.10 0.52 0.42 -0.55 8.28 8.57 2k5nA15 THR 51 HA -0.03 0.08 0.48 -0.75 4.39 4.16 2k5nA15 THR 51 HB -0.15 0.12 -0.29 -0.04 4.32 3.96 2k5nA15 THR 51 HG23 -0.90 0.00 -0.48 -0.04 1.22 -0.19 2k5nA15 THR 52 H -0.04 0.21 0.19 -0.55 8.28 8.08 2k5nA15 THR 52 HA -0.04 0.17 1.17 -0.75 4.39 4.93 2k5nA15 THR 52 HB -0.01 -0.08 0.10 -0.04 4.32 4.28 2k5nA15 THR 52 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 2k5nA15 ASN 53 H -0.03 0.87 0.22 -0.55 8.53 9.05 2k5nA15 ASN 53 HA -0.02 0.22 0.67 -0.75 4.76 4.87 2k5nA15 ASN 53 HB2 -0.03 0.02 -0.27 -0.04 2.88 2.56 2k5nA15 ASN 53 HB3 -0.08 -0.05 -0.21 -0.04 2.79 2.41 2k5nA15 ASN 53 HD21 -0.57 0.02 -0.03 -0.04 7.03 6.41 2k5nA15 ASN 53 HD22 -0.46 0.01 -0.10 -0.04 7.74 7.15 2k5nA15 ASN 54 H -0.02 0.09 -0.40 -0.55 8.53 7.66 2k5nA15 ASN 54 HA -0.01 0.04 0.35 -0.75 4.76 4.38 2k5nA15 ASN 54 HB2 -0.00 -0.01 -0.14 -0.04 2.88 2.70 2k5nA15 ASN 54 HB3 -0.02 0.23 0.30 -0.04 2.79 3.26 2k5nA15 ASN 54 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2k5nA15 ASN 54 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 2k5nA15 LYS 55 H -0.05 0.68 -0.61 -0.55 8.42 7.89 2k5nA15 LYS 55 HA -0.02 0.20 0.79 -0.75 4.32 4.53 2k5nA15 LYS 55 HB2 -0.07 0.05 0.07 -0.04 1.87 1.88 2k5nA15 LYS 55 HB3 -0.04 -0.01 0.19 -0.04 1.79 1.89 2k5nA15 LYS 55 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 2k5nA15 LYS 55 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 2k5nA15 LYS 55 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2k5nA15 LYS 55 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2k5nA15 LYS 55 HE2 -0.04 0.02 0.02 -0.04 2.99 2.96 2k5nA15 LYS 55 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 2k5nA15 GLY 56 H -0.02 0.09 -0.44 -0.55 8.43 7.52 2k5nA15 GLY 56 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 2k5nA15 GLY 56 HA3 0.01 0.19 0.58 -0.51 4.01 4.29 2k5nA15 LEU 57 H 0.05 0.22 0.21 -0.55 8.37 8.31 2k5nA15 LEU 57 HA -0.02 0.15 1.02 -0.75 4.35 4.76 2k5nA15 LEU 57 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 2k5nA15 LEU 57 HB3 0.01 0.08 0.11 -0.04 1.64 1.80 2k5nA15 LEU 57 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 2k5nA15 LEU 57 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2k5nA15 LEU 57 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2k5nA15 SER 58 H -0.10 0.77 0.38 -0.55 8.46 8.96 2k5nA15 SER 58 HA -0.20 0.12 0.76 -0.75 4.49 4.42 2k5nA15 SER 58 HB2 -0.21 0.06 -0.01 -0.04 3.95 3.76 2k5nA15 SER 58 HB3 0.07 0.03 -0.07 -0.04 3.93 3.93 2k5nA15 ALA 59 H -0.68 0.39 0.18 -0.55 8.40 7.74 2k5nA15 ALA 59 HA -0.36 0.31 1.02 -0.75 4.34 4.55 2k5nA15 ALA 59 HB3 -1.00 -0.02 -0.12 -0.04 1.41 0.22 2k5nA15 TYR 60 H -0.05 0.55 0.25 -0.55 8.29 8.49 2k5nA15 TYR 60 HA -0.03 0.20 0.94 -0.75 4.56 4.92 2k5nA15 TYR 60 HB2 0.02 0.00 0.01 -0.04 3.06 3.05 2k5nA15 TYR 60 HB3 0.01 -0.04 0.14 -0.04 2.98 3.05 2k5nA15 TYR 60 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 2k5nA15 TYR 60 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.74 2k5nA15 ALA 61 H 0.17 0.19 0.21 -0.55 8.40 8.42 2k5nA15 ALA 61 HA 0.08 0.07 0.31 -0.75 4.34 4.05 2k5nA15 ALA 61 HB3 0.09 0.01 0.04 -0.04 1.41 1.52 2k5nA15 VAL 62 H 0.14 0.47 -0.08 -0.55 8.24 8.21 2k5nA15 VAL 62 HA 0.28 0.18 0.28 -0.75 4.13 4.11 2k5nA15 VAL 62 HB 0.13 -0.14 0.10 -0.04 2.12 2.17 2k5nA15 VAL 62 HG13 0.19 -0.02 -0.31 -0.04 0.97 0.79 2k5nA15 VAL 62 HG23 0.23 0.02 -0.26 -0.04 0.95 0.89 2k5nA15 LYS 63 H 0.13 0.93 0.52 -0.55 8.42 9.44 2k5nA15 LYS 63 HA 0.02 -0.02 1.01 -0.75 4.32 4.58 2k5nA15 LYS 63 HB2 0.04 0.04 0.06 -0.04 1.87 1.96 2k5nA15 LYS 63 HB3 0.03 0.02 0.24 -0.04 1.79 2.04 2k5nA15 LYS 63 HG2 0.00 0.06 -0.18 -0.04 1.46 1.29 2k5nA15 LYS 63 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2k5nA15 LYS 63 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 2k5nA15 LYS 63 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2k5nA15 LYS 63 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2k5nA15 LYS 63 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2k5nA15 VAL 64 H -0.02 0.09 0.11 -0.55 8.24 7.88 2k5nA15 VAL 64 HA -0.04 0.11 0.64 -0.75 4.13 4.09 2k5nA15 VAL 64 HB -0.08 0.02 -0.02 -0.04 2.12 2.00 2k5nA15 VAL 64 HG13 -0.11 0.01 -0.27 -0.04 0.97 0.56 2k5nA15 VAL 64 HG23 -0.17 -0.03 -0.19 -0.04 0.95 0.52 2k5nA15 VAL 65 H -0.04 0.76 0.30 -0.55 8.24 8.71 2k5nA15 VAL 65 HA -0.02 0.17 0.90 -0.75 4.13 4.42 2k5nA15 VAL 65 HB -0.02 -0.04 0.23 -0.04 2.12 2.24 2k5nA15 VAL 65 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2k5nA15 VAL 65 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 2k5nA15 PRO 66 HA -0.04 0.05 0.38 -0.51 4.44 4.33 2k5nA15 PRO 66 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2k5nA15 PRO 66 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 2k5nA15 PRO 66 HG2 0.03 -0.03 -0.14 -0.04 2.03 1.85 2k5nA15 PRO 66 HG3 0.03 0.03 0.01 -0.04 2.03 2.05 2k5nA15 PRO 66 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 2k5nA15 PRO 66 HD3 -0.02 0.23 -0.16 -0.04 3.65 3.66 2k5nA15 LEU 67 H -0.02 0.13 0.18 -0.55 8.37 8.11 2k5nA15 LEU 67 HA -0.01 0.13 0.44 -0.75 4.35 4.16 2k5nA15 LEU 67 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 2k5nA15 LEU 67 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 2k5nA15 LEU 67 HG -0.02 0.02 -0.15 -0.04 1.64 1.45 2k5nA15 LEU 67 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 2k5nA15 LEU 67 HD23 -0.03 -0.03 0.11 -0.04 0.89 0.90 2k5nA15 GLU 68 H 0.00 0.13 -0.17 -0.55 8.60 8.02 2k5nA15 GLU 68 HA 0.03 0.13 0.35 -0.75 4.29 4.05 2k5nA15 GLU 68 HB2 0.01 0.16 -0.14 -0.04 2.09 2.09 2k5nA15 GLU 68 HB3 0.02 -0.06 -0.12 -0.04 1.99 1.78 2k5nA15 GLU 68 HG2 0.04 -0.00 -0.34 -0.04 2.34 2.00 2k5nA15 GLU 68 HG3 0.03 0.02 0.03 -0.04 2.34 2.39 2k5nA15 HIS 69 H 0.09 0.18 0.00 -0.55 8.41 8.14 2k5nA15 HIS 69 HA -0.04 0.16 0.73 -0.75 4.63 4.73 2k5nA15 HIS 69 HB2 -0.05 0.03 0.06 -0.04 3.26 3.26 2k5nA15 HIS 69 HB3 -0.09 -0.02 0.18 -0.04 3.20 3.23 2k5nA15 HIS 69 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 2k5nA15 HIS 69 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.59 2k5nA15 HIS 70 H -0.02 0.36 -0.03 -0.55 8.41 8.17 2k5nA15 HIS 70 HA -0.16 0.05 0.57 -0.75 4.63 4.34 2k5nA15 HIS 70 HB2 -0.05 -0.02 -0.02 -0.04 3.26 3.14 2k5nA15 HIS 70 HB3 -0.07 0.01 0.04 -0.04 3.20 3.14 2k5nA15 HIS 70 HD2 0.03 -0.04 0.03 -0.04 6.97 6.94 2k5nA15 HIS 70 HE1 0.10 -0.05 -0.00 -0.04 7.75 7.75 2k5nA15 HIS 71 H -0.42 0.11 0.15 -0.55 8.41 7.70 2k5nA15 HIS 71 HA -0.23 0.10 0.57 -0.75 4.63 4.31 2k5nA15 HIS 71 HB2 -0.18 -0.02 0.12 -0.04 3.26 3.15 2k5nA15 HIS 71 HB3 -0.07 -0.02 -0.03 -0.04 3.20 3.04 2k5nA15 HIS 71 HD2 -0.03 0.00 -0.03 -0.04 6.97 6.87 2k5nA15 HIS 71 HE1 0.04 -0.00 0.02 -0.04 7.75 7.75 2k5nA15 HIS 72 H 0.05 0.22 0.05 -0.55 8.41 8.20 2k5nA15 HIS 72 HA -0.05 0.13 0.84 -0.75 4.63 4.79 2k5nA15 HIS 72 HB2 0.01 0.08 -0.20 -0.04 3.26 3.11 2k5nA15 HIS 72 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 2k5nA15 HIS 72 HD2 0.01 -0.00 -0.14 -0.04 6.97 6.79 2k5nA15 HIS 72 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2k5nA15 HIS 73 H -0.21 0.18 0.04 -0.55 8.41 7.87 2k5nA15 HIS 73 HA -0.10 0.26 0.93 -0.75 4.63 4.96 2k5nA15 HIS 73 HB2 -0.16 0.03 0.12 -0.04 3.26 3.21 2k5nA15 HIS 73 HB3 -0.09 -0.01 -0.05 -0.04 3.20 3.01 2k5nA15 HIS 73 HD2 -0.26 0.00 -0.10 -0.04 6.97 6.57 2k5nA15 HIS 73 HE1 0.00 0.02 -0.04 -0.04 7.75 7.68 2k5nA15 HIS 74 H -0.59 0.04 -0.03 -0.55 8.41 7.28 2k5nA15 HIS 74 HA -0.21 0.24 0.38 -0.75 4.63 4.29 2k5nA15 HIS 74 HB2 -0.49 -0.04 -0.01 -0.04 3.26 2.68 2k5nA15 HIS 74 HB3 -0.22 0.03 0.06 -0.04 3.20 3.02 2k5nA15 HIS 74 HD2 -0.07 -0.01 0.07 -0.04 6.97 6.91 2k5nA15 HIS 74 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73