============================================================================= 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 7.051 4.084 1.809 -99.200 -91.000 TRP6 10 1.020 5.843 3.968 -0.216 -99.200 -91.000 PHE 11 1.000 11.937 -1.519 -0.253 -99.200 -91.000 PHE 16 1.000 10.149 -0.328 -5.073 -99.200 -91.000 PHE 18 1.000 7.350 -5.436 -2.142 -99.200 -91.000 TYR 28 0.840 5.898 -2.805 -7.052 -99.200 -91.000 PHE 29 1.000 -0.479 -1.561 -1.717 -99.200 -91.000 HIS 30 0.900 5.258 3.407 -8.788 -99.200 -91.000 PHE 48 1.000 -5.252 -2.544 -0.632 -99.200 -91.000 TYR 60 0.840 -4.070 -0.956 -10.424 -99.200 -91.000 HIS 69 0.900 -1.137 3.232 16.268 -99.200 -91.000 HIS 70 0.900 -6.017 9.052 19.063 -99.200 -91.000 HIS 71 0.900 3.675 9.451 15.793 -99.200 -91.000 HIS 72 0.900 0.094 13.651 22.249 -99.200 -91.000 HIS 73 0.900 5.380 15.446 18.497 -99.200 -91.000 HIS 74 0.900 6.603 10.064 25.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA4 MET 1 HA -0.02 -0.08 0.22 -0.75 4.52 3.88 2k5nA4 MET 1 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2k5nA4 MET 1 HB3 -0.01 0.00 -0.02 -0.04 2.03 1.96 2k5nA4 MET 1 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2k5nA4 MET 1 HG3 -0.01 -0.03 0.08 -0.04 2.56 2.56 2k5nA4 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 2k5nA4 ALA 2 H -0.02 -0.01 0.11 -0.55 8.40 7.93 2k5nA4 ALA 2 HA -0.02 -0.07 0.39 -0.75 4.34 3.89 2k5nA4 ALA 2 HB3 -0.04 0.05 0.20 -0.04 1.41 1.58 2k5nA4 MET 3 H -0.10 0.10 0.25 -0.55 8.47 8.18 2k5nA4 MET 3 HA -0.11 0.18 0.86 -0.75 4.52 4.69 2k5nA4 MET 3 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.15 2k5nA4 MET 3 HB3 -0.05 -0.06 0.15 -0.04 2.03 2.03 2k5nA4 MET 3 HG2 -0.02 0.10 -0.04 -0.04 2.63 2.62 2k5nA4 MET 3 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 2k5nA4 MET 3 HE3 0.08 -0.01 0.05 -0.04 2.10 2.18 2k5nA4 ASN 4 H -0.15 0.12 0.24 -0.55 8.53 8.20 2k5nA4 ASN 4 HA -0.62 0.19 1.08 -0.75 4.76 4.65 2k5nA4 ASN 4 HB2 -0.11 0.16 0.10 -0.04 2.88 2.98 2k5nA4 ASN 4 HB3 -0.15 0.05 0.02 -0.04 2.79 2.67 2k5nA4 ASN 4 HD21 -0.08 0.07 0.06 -0.04 7.03 7.04 2k5nA4 ASN 4 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.65 2k5nA4 GLY 5 H 0.05 0.77 0.36 -0.55 8.43 9.06 2k5nA4 GLY 5 HA2 0.14 0.25 1.05 -0.51 4.01 4.94 2k5nA4 GLY 5 HA3 0.40 -0.07 0.02 -0.51 4.01 3.85 2k5nA4 THR 6 H 0.06 0.76 0.29 -0.55 8.28 8.84 2k5nA4 THR 6 HA -0.02 0.26 1.07 -0.75 4.39 4.94 2k5nA4 THR 6 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 2k5nA4 THR 6 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.06 2k5nA4 ILE 7 H -0.07 0.89 0.28 -0.55 8.25 8.80 2k5nA4 ILE 7 HA -0.13 -0.05 0.39 -0.75 4.18 3.64 2k5nA4 ILE 7 HB -0.12 0.15 0.10 -0.04 1.89 1.99 2k5nA4 ILE 7 HG12 -0.29 -0.07 -0.23 -0.04 1.49 0.86 2k5nA4 ILE 7 HG13 -0.15 0.20 -0.13 -0.04 1.21 1.08 2k5nA4 ILE 7 HG23 -0.14 -0.03 -0.44 -0.04 0.93 0.28 2k5nA4 ILE 7 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.42 2k5nA4 THR 8 H -0.02 0.27 0.36 -0.55 8.28 8.35 2k5nA4 THR 8 HA -0.01 0.17 1.01 -0.75 4.39 4.81 2k5nA4 THR 8 HB 0.02 -0.00 0.01 -0.04 4.32 4.31 2k5nA4 THR 8 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2k5nA4 THR 9 H 0.06 0.47 0.33 -0.55 8.28 8.59 2k5nA4 THR 9 HA -0.09 0.21 1.00 -0.75 4.39 4.76 2k5nA4 THR 9 HB 0.26 -0.07 0.21 -0.04 4.32 4.67 2k5nA4 THR 9 HG23 -0.36 0.01 -0.09 -0.04 1.22 0.73 2k5nA4 TRP 10 H -0.14 0.30 0.11 -0.55 7.97 7.69 2k5nA4 TRP 10 HA -0.30 0.10 0.74 -0.75 4.62 4.40 2k5nA4 TRP 10 HB2 -0.17 0.01 -0.31 -0.04 3.23 2.72 2k5nA4 TRP 10 HB3 -0.17 -0.00 -0.08 -0.04 3.23 2.94 2k5nA4 TRP 10 HD1 -0.10 -0.05 -0.17 -0.04 7.22 6.86 2k5nA4 TRP 10 HE1 -0.05 0.02 -0.12 -0.04 10.20 10.01 2k5nA4 TRP 10 HE3 -0.14 -0.04 -0.30 -0.04 7.59 7.07 2k5nA4 TRP 10 HZ2 -0.02 0.02 -0.12 -0.04 7.44 7.28 2k5nA4 TRP 10 HZ3 -0.00 -0.07 -0.45 -0.04 7.13 6.56 2k5nA4 TRP 10 HH2 0.01 -0.02 -0.24 -0.04 7.19 6.90 2k5nA4 PHE 11 H -0.94 0.71 0.27 -0.55 8.34 7.83 2k5nA4 PHE 11 HA -0.39 0.16 0.95 -0.75 4.62 4.58 2k5nA4 PHE 11 HB2 -1.13 0.03 0.30 -0.04 3.15 2.31 2k5nA4 PHE 11 HB3 -0.56 -0.05 0.12 -0.04 3.06 2.53 2k5nA4 PHE 11 HD2 -0.55 0.05 -0.05 -0.04 7.28 6.69 2k5nA4 PHE 11 HE2 0.18 0.02 -0.07 -0.04 7.38 7.48 2k5nA4 PHE 11 HZ 0.15 0.03 -0.05 -0.04 7.32 7.41 2k5nA4 LYS 12 H -0.22 0.32 0.14 -0.55 8.42 8.10 2k5nA4 LYS 12 HA -0.16 0.13 0.34 -0.75 4.32 3.87 2k5nA4 LYS 12 HB2 0.10 0.07 0.11 -0.04 1.87 2.11 2k5nA4 LYS 12 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 2k5nA4 LYS 12 HG2 0.08 0.02 -0.00 -0.04 1.46 1.52 2k5nA4 LYS 12 HG3 0.06 0.01 -0.08 -0.04 1.46 1.41 2k5nA4 LYS 12 HD2 0.34 -0.03 0.05 -0.04 1.69 2.01 2k5nA4 LYS 12 HD3 0.37 0.06 0.01 -0.04 1.68 2.08 2k5nA4 LYS 12 HE2 0.10 0.01 0.01 -0.04 2.99 3.06 2k5nA4 LYS 12 HE3 0.11 -0.03 -0.00 -0.04 2.99 3.03 2k5nA4 ASP 13 H -0.11 0.04 -0.12 -0.55 8.40 7.66 2k5nA4 ASP 13 HA -0.05 0.14 0.41 -0.75 4.63 4.38 2k5nA4 ASP 13 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.71 2k5nA4 ASP 13 HB3 -0.08 -0.03 0.01 -0.04 2.70 2.56 2k5nA4 LYS 14 H -0.30 0.06 -0.61 -0.55 8.42 7.02 2k5nA4 LYS 14 HA -0.11 0.21 0.69 -0.75 4.32 4.35 2k5nA4 LYS 14 HB2 -0.92 -0.04 0.17 -0.04 1.87 1.05 2k5nA4 LYS 14 HB3 -0.40 0.02 0.01 -0.04 1.79 1.39 2k5nA4 LYS 14 HG2 -0.35 -0.12 -0.06 -0.04 1.46 0.89 2k5nA4 LYS 14 HG3 -0.66 0.02 -0.02 -0.04 1.46 0.75 2k5nA4 LYS 14 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.55 2k5nA4 LYS 14 HD3 -0.13 0.11 -0.50 -0.04 1.68 1.12 2k5nA4 LYS 14 HE2 -0.15 -0.06 -0.08 -0.04 2.99 2.65 2k5nA4 LYS 14 HE3 -0.16 0.01 -0.05 -0.04 2.99 2.75 2k5nA4 GLY 15 H -0.59 0.70 0.25 -0.55 8.43 8.24 2k5nA4 GLY 15 HA2 -0.21 0.05 0.33 -0.51 4.01 3.67 2k5nA4 GLY 15 HA3 0.01 0.20 0.91 -0.51 4.01 4.62 2k5nA4 PHE 16 H -0.88 0.13 0.18 -0.55 8.34 7.23 2k5nA4 PHE 16 HA -0.15 0.10 0.68 -0.75 4.62 4.50 2k5nA4 PHE 16 HB2 -0.63 0.23 0.31 -0.04 3.15 3.01 2k5nA4 PHE 16 HB3 -0.09 -0.01 -0.01 -0.04 3.06 2.90 2k5nA4 PHE 16 HD2 -0.36 0.07 -0.22 -0.04 7.28 6.73 2k5nA4 PHE 16 HE2 -0.11 0.02 -0.07 -0.04 7.38 7.18 2k5nA4 PHE 16 HZ -0.29 0.01 -0.04 -0.04 7.32 6.96 2k5nA4 GLY 17 H -0.15 0.72 0.35 -0.55 8.43 8.80 2k5nA4 GLY 17 HA2 -0.24 0.00 0.44 -0.51 4.01 3.71 2k5nA4 GLY 17 HA3 0.13 0.10 0.43 -0.51 4.01 4.16 2k5nA4 PHE 18 H 0.10 0.90 0.37 -0.55 8.34 9.15 2k5nA4 PHE 18 HA 0.20 0.45 1.08 -0.75 4.62 5.60 2k5nA4 PHE 18 HB2 0.06 -0.09 0.12 -0.04 3.15 3.20 2k5nA4 PHE 18 HB3 0.11 -0.02 -0.02 -0.04 3.06 3.09 2k5nA4 PHE 18 HD2 0.15 -0.01 -0.20 -0.04 7.28 7.19 2k5nA4 PHE 18 HE2 0.45 0.01 -0.09 -0.04 7.38 7.72 2k5nA4 PHE 18 HZ 0.31 0.02 -0.06 -0.04 7.32 7.54 2k5nA4 ILE 19 H 0.29 0.50 0.28 -0.55 8.25 8.77 2k5nA4 ILE 19 HA -0.05 0.08 1.02 -0.75 4.18 4.48 2k5nA4 ILE 19 HB -1.16 0.01 -0.12 -0.04 1.89 0.58 2k5nA4 ILE 19 HG12 -0.33 -0.05 -0.24 -0.04 1.49 0.84 2k5nA4 ILE 19 HG13 -0.51 -0.08 -0.57 -0.04 1.21 0.00 2k5nA4 ILE 19 HG23 -0.15 0.04 -0.63 -0.04 0.93 0.15 2k5nA4 ILE 19 HD13 -1.13 0.01 -0.30 -0.04 0.88 -0.57 2k5nA4 LYS 20 H 0.03 0.61 0.24 -0.55 8.42 8.74 2k5nA4 LYS 20 HA 0.12 0.16 0.67 -0.75 4.32 4.52 2k5nA4 LYS 20 HB2 0.05 0.03 0.18 -0.04 1.87 2.09 2k5nA4 LYS 20 HB3 0.06 0.12 -0.04 -0.04 1.79 1.89 2k5nA4 LYS 20 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.36 2k5nA4 LYS 20 HG3 0.04 0.04 -0.03 -0.04 1.46 1.46 2k5nA4 LYS 20 HD2 0.08 0.04 -0.42 -0.04 1.69 1.36 2k5nA4 LYS 20 HD3 0.06 -0.05 -0.14 -0.04 1.68 1.51 2k5nA4 LYS 20 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.82 2k5nA4 LYS 20 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2k5nA4 ASP 21 H 0.17 0.29 0.16 -0.55 8.40 8.48 2k5nA4 ASP 21 HA 0.25 0.24 0.65 -0.75 4.63 5.02 2k5nA4 ASP 21 HB2 0.27 -0.04 0.06 -0.04 2.71 2.96 2k5nA4 ASP 21 HB3 0.51 0.08 -0.04 -0.04 2.70 3.21 2k5nA4 GLU 22 H 0.09 0.14 0.14 -0.55 8.60 8.42 2k5nA4 GLU 22 HA 0.04 0.16 0.33 -0.75 4.29 4.06 2k5nA4 GLU 22 HB2 0.01 -0.08 0.13 -0.04 2.09 2.11 2k5nA4 GLU 22 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2k5nA4 GLU 22 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 2k5nA4 GLU 22 HG3 -0.01 0.29 0.23 -0.04 2.34 2.82 2k5nA4 ASN 23 H 0.08 -0.17 -0.18 -0.55 8.53 7.71 2k5nA4 ASN 23 HA 0.03 0.29 0.87 -0.75 4.76 5.19 2k5nA4 ASN 23 HB2 0.03 -0.01 -0.09 -0.04 2.88 2.77 2k5nA4 ASN 23 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 2k5nA4 ASN 23 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.93 2k5nA4 ASN 23 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 2k5nA4 GLY 24 H 0.08 -0.15 -0.03 -0.55 8.43 7.79 2k5nA4 GLY 24 HA2 0.05 0.16 0.32 -0.51 4.01 4.02 2k5nA4 GLY 24 HA3 0.07 -0.05 0.34 -0.51 4.01 3.86 2k5nA4 ASP 25 H 0.09 0.14 0.11 -0.55 8.40 8.19 2k5nA4 ASP 25 HA 0.06 0.17 0.52 -0.75 4.63 4.62 2k5nA4 ASP 25 HB2 0.04 0.15 -0.40 -0.04 2.71 2.46 2k5nA4 ASP 25 HB3 0.05 0.04 -0.04 -0.04 2.70 2.71 2k5nA4 ASN 26 H 0.06 0.14 0.11 -0.55 8.53 8.30 2k5nA4 ASN 26 HA 0.15 0.20 0.56 -0.75 4.76 4.92 2k5nA4 ASN 26 HB2 0.17 -0.03 -0.05 -0.04 2.88 2.93 2k5nA4 ASN 26 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 2k5nA4 ASN 26 HD21 0.03 -0.10 0.18 -0.04 7.03 7.10 2k5nA4 ASN 26 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 2k5nA4 ARG 27 H 0.28 0.49 0.33 -0.55 8.46 9.01 2k5nA4 ARG 27 HA 0.14 0.16 0.82 -0.75 4.34 4.71 2k5nA4 ARG 27 HB2 0.12 -0.03 -0.15 -0.04 1.90 1.80 2k5nA4 ARG 27 HB3 -0.14 -0.01 -0.38 -0.04 1.80 1.22 2k5nA4 ARG 27 HG2 0.09 -0.05 -0.29 -0.04 1.67 1.38 2k5nA4 ARG 27 HG3 0.19 0.20 0.08 -0.04 1.67 2.10 2k5nA4 ARG 27 HD2 0.21 -0.13 -0.04 -0.04 3.22 3.21 2k5nA4 ARG 27 HD3 -0.15 0.03 -0.18 -0.04 3.22 2.87 2k5nA4 TYR 28 H 0.14 0.77 0.30 -0.55 8.29 8.96 2k5nA4 TYR 28 HA 0.02 0.17 0.77 -0.75 4.56 4.76 2k5nA4 TYR 28 HB2 0.08 0.02 0.13 -0.04 3.06 3.24 2k5nA4 TYR 28 HB3 -0.09 -0.04 0.19 -0.04 2.98 2.99 2k5nA4 TYR 28 HD2 0.00 -0.04 -0.16 -0.04 7.15 6.91 2k5nA4 TYR 28 HE2 -0.38 -0.04 -0.09 -0.04 6.85 6.30 2k5nA4 PHE 29 H -0.12 0.72 0.41 -0.55 8.34 8.80 2k5nA4 PHE 29 HA -0.02 0.22 0.94 -0.75 4.62 5.01 2k5nA4 PHE 29 HB2 0.01 -0.04 -0.17 -0.04 3.15 2.92 2k5nA4 PHE 29 HB3 0.05 -0.01 -0.16 -0.04 3.06 2.90 2k5nA4 PHE 29 HD2 -0.09 0.12 -0.23 -0.04 7.28 7.04 2k5nA4 PHE 29 HE2 -0.36 0.03 -0.20 -0.04 7.38 6.82 2k5nA4 PHE 29 HZ -1.71 0.02 -0.27 -0.04 7.32 5.32 2k5nA4 HIS 30 H 0.25 0.27 0.10 -0.55 8.41 8.48 2k5nA4 HIS 30 HA 0.20 0.21 1.00 -0.75 4.63 5.28 2k5nA4 HIS 30 HB2 0.24 0.08 -0.25 -0.04 3.26 3.30 2k5nA4 HIS 30 HB3 0.16 -0.02 0.03 -0.04 3.20 3.33 2k5nA4 HIS 30 HD2 0.18 0.26 0.07 -0.04 6.97 7.44 2k5nA4 HIS 30 HE1 0.07 0.03 -0.00 -0.04 7.75 7.81 2k5nA4 VAL 31 H 0.24 0.77 0.33 -0.55 8.24 9.03 2k5nA4 VAL 31 HA 0.21 -0.00 0.27 -0.75 4.13 3.85 2k5nA4 VAL 31 HB 0.29 0.07 0.20 -0.04 2.12 2.63 2k5nA4 VAL 31 HG13 -0.07 0.03 0.10 -0.04 0.97 0.99 2k5nA4 VAL 31 HG23 0.09 0.00 -0.02 -0.04 0.95 0.98 2k5nA4 ILE 32 H -0.63 0.06 -0.36 -0.55 8.25 6.77 2k5nA4 ILE 32 HA -0.07 0.10 0.34 -0.75 4.18 3.79 2k5nA4 ILE 32 HB -0.20 -0.00 0.09 -0.04 1.89 1.74 2k5nA4 ILE 32 HG12 0.03 0.01 -0.14 -0.04 1.49 1.34 2k5nA4 ILE 32 HG13 -0.00 0.03 0.09 -0.04 1.21 1.29 2k5nA4 ILE 32 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.81 2k5nA4 ILE 32 HD13 0.06 -0.00 -0.00 -0.04 0.88 0.90 2k5nA4 LYS 33 H 0.02 0.44 -0.17 -0.55 8.42 8.16 2k5nA4 LYS 33 HA 0.08 0.17 0.69 -0.75 4.32 4.51 2k5nA4 LYS 33 HB2 0.12 0.08 0.15 -0.04 1.87 2.18 2k5nA4 LYS 33 HB3 0.17 -0.25 0.30 -0.04 1.79 1.97 2k5nA4 LYS 33 HG2 0.17 -0.05 -0.04 -0.04 1.46 1.50 2k5nA4 LYS 33 HG3 0.36 0.06 0.09 -0.04 1.46 1.92 2k5nA4 LYS 33 HD2 0.20 -0.12 0.09 -0.04 1.69 1.82 2k5nA4 LYS 33 HD3 0.10 0.14 -0.09 -0.04 1.68 1.78 2k5nA4 LYS 33 HE2 0.11 -0.00 -0.05 -0.04 2.99 3.00 2k5nA4 LYS 33 HE3 0.16 -0.00 -0.01 -0.04 2.99 3.10 2k5nA4 VAL 34 H 0.05 0.52 -0.42 -0.55 8.24 7.84 2k5nA4 VAL 34 HA 0.07 0.25 1.02 -0.75 4.13 4.71 2k5nA4 VAL 34 HB 0.03 0.07 -0.00 -0.04 2.12 2.18 2k5nA4 VAL 34 HG13 -0.06 -0.06 -0.30 -0.04 0.97 0.50 2k5nA4 VAL 34 HG23 0.11 0.03 -0.30 -0.04 0.95 0.75 2k5nA4 ALA 35 H 0.03 0.71 0.27 -0.55 8.40 8.87 2k5nA4 ALA 35 HA 0.01 0.13 0.55 -0.75 4.34 4.28 2k5nA4 ALA 35 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2k5nA4 ASN 36 H -0.02 0.08 -0.07 -0.55 8.53 7.96 2k5nA4 ASN 36 HA -0.03 0.26 0.86 -0.75 4.76 5.10 2k5nA4 ASN 36 HB2 -0.06 -0.09 0.13 -0.04 2.88 2.83 2k5nA4 ASN 36 HB3 -0.03 0.13 -0.01 -0.04 2.79 2.84 2k5nA4 ASN 36 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 2k5nA4 ASN 36 HD22 -0.03 0.12 0.08 -0.04 7.74 7.87 2k5nA4 PRO 37 HA -0.25 0.05 0.19 -0.51 4.44 3.93 2k5nA4 PRO 37 HB2 0.12 0.04 -0.04 -0.04 2.28 2.36 2k5nA4 PRO 37 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 2k5nA4 PRO 37 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 2k5nA4 PRO 37 HG3 0.05 0.15 0.01 -0.04 2.03 2.20 2k5nA4 PRO 37 HD2 -0.01 0.12 0.08 -0.04 3.68 3.83 2k5nA4 PRO 37 HD3 -0.00 0.35 -0.36 -0.04 3.65 3.59 2k5nA4 ASP 38 H -0.06 0.14 -0.27 -0.55 8.40 7.66 2k5nA4 ASP 38 HA -0.04 0.18 0.49 -0.75 4.63 4.50 2k5nA4 ASP 38 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 2k5nA4 ASP 38 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.60 2k5nA4 LEU 39 H -0.14 0.16 -0.38 -0.55 8.37 7.47 2k5nA4 LEU 39 HA -0.13 0.11 0.35 -0.75 4.35 3.93 2k5nA4 LEU 39 HB2 -0.13 0.13 0.03 -0.04 1.64 1.63 2k5nA4 LEU 39 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 2k5nA4 LEU 39 HG -0.07 -0.08 -0.03 -0.04 1.64 1.41 2k5nA4 LEU 39 HD13 -0.06 0.00 0.00 -0.04 0.93 0.83 2k5nA4 LEU 39 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.71 2k5nA4 ILE 40 H -0.36 0.08 -0.77 -0.55 8.25 6.65 2k5nA4 ILE 40 HA -0.39 -0.01 0.39 -0.75 4.18 3.41 2k5nA4 ILE 40 HB -1.31 0.31 0.05 -0.04 1.89 0.90 2k5nA4 ILE 40 HG12 -0.44 -0.02 -0.18 -0.04 1.49 0.81 2k5nA4 ILE 40 HG13 -0.44 0.03 -0.07 -0.04 1.21 0.69 2k5nA4 ILE 40 HG23 -1.16 -0.04 -0.31 -0.04 0.93 -0.62 2k5nA4 ILE 40 HD13 -0.66 -0.02 -0.18 -0.04 0.88 -0.02 2k5nA4 LYS 41 H -0.26 0.25 0.17 -0.55 8.42 8.02 2k5nA4 LYS 41 HA -0.15 0.05 0.33 -0.75 4.32 3.80 2k5nA4 LYS 41 HB2 -0.09 -0.07 0.09 -0.04 1.87 1.75 2k5nA4 LYS 41 HB3 -0.13 0.15 -0.08 -0.04 1.79 1.69 2k5nA4 LYS 41 HG2 -0.18 0.19 -0.28 -0.04 1.46 1.15 2k5nA4 LYS 41 HG3 -0.14 0.02 -0.18 -0.04 1.46 1.11 2k5nA4 LYS 41 HD2 -0.20 -0.05 -0.07 -0.04 1.69 1.33 2k5nA4 LYS 41 HD3 -0.16 -0.00 -0.06 -0.04 1.68 1.42 2k5nA4 LYS 41 HE2 -0.16 -0.05 -0.05 -0.04 2.99 2.69 2k5nA4 LYS 41 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.77 2k5nA4 LYS 42 H -0.04 0.11 0.08 -0.55 8.42 8.02 2k5nA4 LYS 42 HA -0.04 0.14 0.26 -0.75 4.32 3.93 2k5nA4 LYS 42 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.92 2k5nA4 LYS 42 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2k5nA4 LYS 42 HG2 -0.02 0.09 0.19 -0.04 1.46 1.69 2k5nA4 LYS 42 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 2k5nA4 LYS 42 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2k5nA4 LYS 42 HD3 -0.01 0.11 -0.20 -0.04 1.68 1.54 2k5nA4 LYS 42 HE2 -0.01 0.02 0.09 -0.04 2.99 3.05 2k5nA4 LYS 42 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 2k5nA4 ASP 43 H -0.03 0.56 0.33 -0.55 8.40 8.71 2k5nA4 ASP 43 HA 0.00 0.01 0.35 -0.75 4.63 4.24 2k5nA4 ASP 43 HB2 0.02 -0.06 -0.11 -0.04 2.71 2.51 2k5nA4 ASP 43 HB3 0.05 0.27 0.07 -0.04 2.70 3.04 2k5nA4 ALA 44 H -0.07 0.28 -0.38 -0.55 8.40 7.68 2k5nA4 ALA 44 HA -0.07 0.13 0.83 -0.75 4.34 4.48 2k5nA4 ALA 44 HB3 -0.13 0.00 0.06 -0.04 1.41 1.29 2k5nA4 ALA 45 H -0.07 0.23 0.23 -0.55 8.40 8.25 2k5nA4 ALA 45 HA -0.04 0.25 1.12 -0.75 4.34 4.92 2k5nA4 ALA 45 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2k5nA4 VAL 46 H 0.01 0.82 0.38 -0.55 8.24 8.90 2k5nA4 VAL 46 HA -0.01 0.08 0.91 -0.75 4.13 4.36 2k5nA4 VAL 46 HB 0.11 0.04 -0.24 -0.04 2.12 2.00 2k5nA4 VAL 46 HG13 -0.14 -0.03 -0.37 -0.04 0.97 0.39 2k5nA4 VAL 46 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 2k5nA4 THR 47 H 0.05 0.85 0.30 -0.55 8.28 8.93 2k5nA4 THR 47 HA -0.21 0.12 1.03 -0.75 4.39 4.57 2k5nA4 THR 47 HB -0.05 0.11 0.03 -0.04 4.32 4.37 2k5nA4 THR 47 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.01 2k5nA4 PHE 48 H -0.45 0.42 0.25 -0.55 8.34 8.00 2k5nA4 PHE 48 HA 0.08 0.34 0.63 -0.75 4.62 4.91 2k5nA4 PHE 48 HB2 0.09 0.00 0.03 -0.04 3.15 3.23 2k5nA4 PHE 48 HB3 0.19 -0.05 -0.34 -0.04 3.06 2.82 2k5nA4 PHE 48 HD2 0.12 0.02 -0.60 -0.04 7.28 6.78 2k5nA4 PHE 48 HE2 0.09 -0.09 -0.22 -0.04 7.38 7.13 2k5nA4 PHE 48 HZ 0.17 -0.11 -0.35 -0.04 7.32 6.98 2k5nA4 GLU 49 H 0.31 0.47 0.27 -0.55 8.60 9.10 2k5nA4 GLU 49 HA 0.11 0.21 1.05 -0.75 4.29 4.92 2k5nA4 GLU 49 HB2 0.12 0.06 0.08 -0.04 2.09 2.31 2k5nA4 GLU 49 HB3 0.12 0.04 0.04 -0.04 1.99 2.15 2k5nA4 GLU 49 HG2 0.23 0.13 0.12 -0.04 2.34 2.77 2k5nA4 GLU 49 HG3 0.23 -0.05 -0.12 -0.04 2.34 2.36 2k5nA4 PRO 50 HA 0.19 0.14 0.70 -0.51 4.44 4.96 2k5nA4 PRO 50 HB2 0.09 0.02 0.04 -0.04 2.28 2.39 2k5nA4 PRO 50 HB3 0.17 -0.03 0.12 -0.04 2.02 2.25 2k5nA4 PRO 50 HG2 0.06 0.03 0.16 -0.04 2.03 2.24 2k5nA4 PRO 50 HG3 0.07 -0.02 0.17 -0.04 2.03 2.21 2k5nA4 PRO 50 HD2 0.08 0.11 0.30 -0.04 3.68 4.13 2k5nA4 PRO 50 HD3 0.07 0.19 0.40 -0.04 3.65 4.27 2k5nA4 THR 51 H 0.00 0.54 0.39 -0.55 8.28 8.67 2k5nA4 THR 51 HA 0.05 0.08 0.47 -0.75 4.39 4.23 2k5nA4 THR 51 HB 0.12 0.09 -0.26 -0.04 4.32 4.23 2k5nA4 THR 51 HG23 -0.05 0.01 -0.38 -0.04 1.22 0.75 2k5nA4 THR 52 H 0.03 0.17 0.19 -0.55 8.28 8.12 2k5nA4 THR 52 HA -0.01 0.13 1.10 -0.75 4.39 4.85 2k5nA4 THR 52 HB 0.02 0.00 0.03 -0.04 4.32 4.32 2k5nA4 THR 52 HG23 0.01 0.04 0.10 -0.04 1.22 1.33 2k5nA4 ASN 53 H -0.01 0.65 0.42 -0.55 8.53 9.05 2k5nA4 ASN 53 HA -0.01 0.19 0.86 -0.75 4.76 5.05 2k5nA4 ASN 53 HB2 -0.06 0.04 -0.34 -0.04 2.88 2.48 2k5nA4 ASN 53 HB3 -0.04 -0.01 -0.27 -0.04 2.79 2.43 2k5nA4 ASN 53 HD21 -0.01 0.09 -0.03 -0.04 7.03 7.04 2k5nA4 ASN 53 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 2k5nA4 ASN 54 H -0.02 0.20 0.12 -0.55 8.53 8.28 2k5nA4 ASN 54 HA -0.01 0.16 0.54 -0.75 4.76 4.69 2k5nA4 ASN 54 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 2k5nA4 ASN 54 HB3 -0.02 0.04 0.18 -0.04 2.79 2.95 2k5nA4 ASN 54 HD21 -0.01 -0.04 0.05 -0.04 7.03 6.99 2k5nA4 ASN 54 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2k5nA4 LYS 55 H -0.05 -0.03 -0.67 -0.55 8.42 7.12 2k5nA4 LYS 55 HA -0.03 0.22 0.65 -0.75 4.32 4.40 2k5nA4 LYS 55 HB2 -0.10 -0.04 -0.15 -0.04 1.87 1.54 2k5nA4 LYS 55 HB3 -0.13 -0.00 0.00 -0.04 1.79 1.62 2k5nA4 LYS 55 HG2 -0.05 -0.01 0.13 -0.04 1.46 1.49 2k5nA4 LYS 55 HG3 -0.06 0.07 0.10 -0.04 1.46 1.53 2k5nA4 LYS 55 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 2k5nA4 LYS 55 HD3 -0.19 -0.02 -0.00 -0.04 1.68 1.43 2k5nA4 LYS 55 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.89 2k5nA4 LYS 55 HE3 -0.06 0.02 0.02 -0.04 2.99 2.92 2k5nA4 GLY 56 H -0.01 0.38 -0.08 -0.55 8.43 8.17 2k5nA4 GLY 56 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 2k5nA4 GLY 56 HA3 0.04 0.19 0.91 -0.51 4.01 4.64 2k5nA4 LEU 57 H 0.06 0.23 0.26 -0.55 8.37 8.38 2k5nA4 LEU 57 HA -0.00 0.12 1.07 -0.75 4.35 4.78 2k5nA4 LEU 57 HB2 0.07 0.17 0.11 -0.04 1.64 1.94 2k5nA4 LEU 57 HB3 0.02 0.05 0.10 -0.04 1.64 1.78 2k5nA4 LEU 57 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 2k5nA4 LEU 57 HD13 0.06 0.00 -0.11 -0.04 0.93 0.83 2k5nA4 LEU 57 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 2k5nA4 SER 58 H -0.08 0.63 0.36 -0.55 8.46 8.81 2k5nA4 SER 58 HA -0.26 0.16 0.89 -0.75 4.49 4.53 2k5nA4 SER 58 HB2 -0.45 0.05 -0.04 -0.04 3.95 3.47 2k5nA4 SER 58 HB3 -0.16 0.02 -0.16 -0.04 3.93 3.59 2k5nA4 ALA 59 H -0.68 0.35 0.20 -0.55 8.40 7.73 2k5nA4 ALA 59 HA -0.33 0.28 0.72 -0.75 4.34 4.26 2k5nA4 ALA 59 HB3 -0.96 -0.01 -0.10 -0.04 1.41 0.30 2k5nA4 TYR 60 H 0.02 0.38 0.25 -0.55 8.29 8.38 2k5nA4 TYR 60 HA -0.01 0.18 0.91 -0.75 4.56 4.89 2k5nA4 TYR 60 HB2 0.03 0.02 0.00 -0.04 3.06 3.07 2k5nA4 TYR 60 HB3 0.02 -0.04 0.13 -0.04 2.98 3.06 2k5nA4 TYR 60 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 2k5nA4 TYR 60 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.72 2k5nA4 ALA 61 H 0.20 0.13 0.21 -0.55 8.40 8.39 2k5nA4 ALA 61 HA 0.11 0.07 0.35 -0.75 4.34 4.11 2k5nA4 ALA 61 HB3 0.10 0.02 0.06 -0.04 1.41 1.56 2k5nA4 VAL 62 H 0.14 0.69 0.16 -0.55 8.24 8.67 2k5nA4 VAL 62 HA 0.27 0.31 0.51 -0.75 4.13 4.48 2k5nA4 VAL 62 HB 0.15 -0.09 0.03 -0.04 2.12 2.17 2k5nA4 VAL 62 HG13 0.21 -0.03 -0.31 -0.04 0.97 0.81 2k5nA4 VAL 62 HG23 0.26 -0.01 -0.27 -0.04 0.95 0.88 2k5nA4 LYS 63 H 0.13 0.95 0.42 -0.55 8.42 9.37 2k5nA4 LYS 63 HA 0.02 -0.05 0.98 -0.75 4.32 4.51 2k5nA4 LYS 63 HB2 0.04 0.09 0.17 -0.04 1.87 2.13 2k5nA4 LYS 63 HB3 0.01 0.06 0.03 -0.04 1.79 1.86 2k5nA4 LYS 63 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 2k5nA4 LYS 63 HG3 0.05 -0.01 -0.44 -0.04 1.46 1.02 2k5nA4 LYS 63 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2k5nA4 LYS 63 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2k5nA4 LYS 63 HE2 0.05 0.12 -0.05 -0.04 2.99 3.07 2k5nA4 LYS 63 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2k5nA4 VAL 64 H -0.03 0.05 0.11 -0.55 8.24 7.81 2k5nA4 VAL 64 HA -0.05 0.03 0.54 -0.75 4.13 3.89 2k5nA4 VAL 64 HB -0.08 -0.03 0.05 -0.04 2.12 2.02 2k5nA4 VAL 64 HG13 -0.12 0.04 -0.23 -0.04 0.97 0.62 2k5nA4 VAL 64 HG23 -0.16 -0.04 -0.16 -0.04 0.95 0.56 2k5nA4 VAL 65 H -0.05 0.80 0.33 -0.55 8.24 8.77 2k5nA4 VAL 65 HA -0.04 0.21 0.92 -0.75 4.13 4.47 2k5nA4 VAL 65 HB -0.04 -0.08 0.09 -0.04 2.12 2.04 2k5nA4 VAL 65 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.84 2k5nA4 VAL 65 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 2k5nA4 PRO 66 HA -0.10 0.07 0.57 -0.51 4.44 4.47 2k5nA4 PRO 66 HB2 -0.06 -0.01 0.05 -0.04 2.28 2.21 2k5nA4 PRO 66 HB3 -0.09 0.05 0.05 -0.04 2.02 2.00 2k5nA4 PRO 66 HG2 -0.04 0.03 -0.06 -0.04 2.03 1.93 2k5nA4 PRO 66 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.95 2k5nA4 PRO 66 HD2 -0.04 0.11 0.14 -0.04 3.68 3.86 2k5nA4 PRO 66 HD3 -0.05 0.28 -0.35 -0.04 3.65 3.49 2k5nA4 LEU 67 H -0.10 0.14 0.14 -0.55 8.37 8.01 2k5nA4 LEU 67 HA -0.03 0.05 0.18 -0.75 4.35 3.80 2k5nA4 LEU 67 HB2 0.01 0.23 -0.18 -0.04 1.64 1.66 2k5nA4 LEU 67 HB3 0.09 -0.01 0.11 -0.04 1.64 1.79 2k5nA4 LEU 67 HG 0.06 -0.07 0.02 -0.04 1.64 1.61 2k5nA4 LEU 67 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2k5nA4 LEU 67 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 2k5nA4 GLU 68 H -0.12 0.03 -0.47 -0.55 8.60 7.49 2k5nA4 GLU 68 HA -0.06 0.09 0.49 -0.75 4.29 4.06 2k5nA4 GLU 68 HB2 -0.06 0.12 0.09 -0.04 2.09 2.20 2k5nA4 GLU 68 HB3 -0.09 -0.09 0.14 -0.04 1.99 1.92 2k5nA4 GLU 68 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2k5nA4 GLU 68 HG3 0.03 -0.01 -0.21 -0.04 2.34 2.11 2k5nA4 HIS 69 H -0.32 0.11 -0.01 -0.55 8.41 7.65 2k5nA4 HIS 69 HA -0.21 0.21 0.63 -0.75 4.63 4.50 2k5nA4 HIS 69 HB2 -0.06 0.01 0.06 -0.04 3.26 3.23 2k5nA4 HIS 69 HB3 -0.07 0.02 -0.00 -0.04 3.20 3.11 2k5nA4 HIS 69 HD2 -0.04 0.01 0.00 -0.04 6.97 6.90 2k5nA4 HIS 69 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 2k5nA4 HIS 70 H -0.13 0.13 0.04 -0.55 8.41 7.91 2k5nA4 HIS 70 HA 0.01 0.02 0.37 -0.75 4.63 4.27 2k5nA4 HIS 70 HB2 0.03 0.02 0.04 -0.04 3.26 3.31 2k5nA4 HIS 70 HB3 0.03 -0.07 -0.00 -0.04 3.20 3.12 2k5nA4 HIS 70 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 2k5nA4 HIS 70 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 2k5nA4 HIS 71 H 0.20 0.03 0.19 -0.55 8.41 8.28 2k5nA4 HIS 71 HA 0.10 0.25 0.84 -0.75 4.63 5.06 2k5nA4 HIS 71 HB2 -0.03 0.05 0.04 -0.04 3.26 3.28 2k5nA4 HIS 71 HB3 -0.02 -0.05 0.09 -0.04 3.20 3.18 2k5nA4 HIS 71 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 2k5nA4 HIS 71 HE1 -0.13 -0.00 -0.06 -0.04 7.75 7.51 2k5nA4 HIS 72 H 0.14 0.00 0.09 -0.55 8.41 8.10 2k5nA4 HIS 72 HA -0.01 0.04 0.36 -0.75 4.63 4.27 2k5nA4 HIS 72 HB2 -0.00 -0.00 -0.21 -0.04 3.26 3.01 2k5nA4 HIS 72 HB3 -0.04 0.00 0.02 -0.04 3.20 3.14 2k5nA4 HIS 72 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 2k5nA4 HIS 72 HE1 0.03 0.09 -0.00 -0.04 7.75 7.82 2k5nA4 HIS 73 H -0.02 0.22 0.18 -0.55 8.41 8.25 2k5nA4 HIS 73 HA -0.26 0.08 0.44 -0.75 4.63 4.13 2k5nA4 HIS 73 HB2 -0.48 -0.09 -0.26 -0.04 3.26 2.39 2k5nA4 HIS 73 HB3 -0.16 0.02 -0.03 -0.04 3.20 2.99 2k5nA4 HIS 73 HD2 -0.15 -0.02 -0.00 -0.04 6.97 6.75 2k5nA4 HIS 73 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 2k5nA4 HIS 74 H 0.00 0.14 0.04 -0.55 8.41 8.05 2k5nA4 HIS 74 HA 0.05 0.20 0.20 -0.75 4.63 4.32 2k5nA4 HIS 74 HB2 0.02 0.13 -0.07 -0.04 3.26 3.30 2k5nA4 HIS 74 HB3 0.01 -0.02 0.03 -0.04 3.20 3.18 2k5nA4 HIS 74 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 2k5nA4 HIS 74 HE1 0.01 -0.00 0.02 -0.04 7.75 7.74