============================================================================= 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 6.668 3.274 2.010 -99.200 -91.000 TRP6 10 1.020 5.622 3.234 -0.105 -99.200 -91.000 PHE 11 1.000 12.846 -0.990 0.508 -99.200 -91.000 PHE 16 1.000 11.013 0.080 -4.732 -99.200 -91.000 PHE 18 1.000 6.797 -6.342 -2.504 -99.200 -91.000 TYR 28 0.840 5.706 -3.489 -7.518 -99.200 -91.000 PHE 29 1.000 -0.316 -1.967 -1.972 -99.200 -91.000 HIS 30 0.900 6.008 3.272 -8.324 -99.200 -91.000 PHE 48 1.000 -4.857 -3.001 -0.365 -99.200 -91.000 TYR 60 0.840 -4.013 -0.689 -10.700 -99.200 -91.000 HIS 69 0.900 -7.819 13.821 9.332 -99.200 -91.000 HIS 70 0.900 -0.756 16.616 13.248 -99.200 -91.000 HIS 71 0.900 0.024 22.782 9.042 -99.200 -91.000 HIS 72 0.900 3.897 16.806 7.230 -99.200 -91.000 HIS 73 0.900 1.543 23.695 0.121 -99.200 -91.000 HIS 74 0.900 8.441 26.136 0.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA1 MET 1 HA 0.00 -0.06 0.15 -0.75 4.52 3.86 2k5nA1 MET 1 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 2k5nA1 MET 1 HB3 0.02 -0.20 0.22 -0.04 2.03 2.03 2k5nA1 MET 1 HG2 0.02 -0.01 0.08 -0.04 2.63 2.68 2k5nA1 MET 1 HG3 0.01 0.01 0.06 -0.04 2.56 2.60 2k5nA1 MET 1 HE3 0.03 -0.00 0.02 -0.04 2.10 2.10 2k5nA1 ALA 2 H -0.00 -0.01 0.16 -0.55 8.40 8.01 2k5nA1 ALA 2 HA -0.08 0.42 0.57 -0.75 4.34 4.50 2k5nA1 ALA 2 HB3 -0.05 0.03 0.03 -0.04 1.41 1.39 2k5nA1 MET 3 H -0.39 0.41 0.32 -0.55 8.47 8.27 2k5nA1 MET 3 HA -0.17 0.25 0.97 -0.75 4.52 4.82 2k5nA1 MET 3 HB2 -0.31 -0.03 0.02 -0.04 2.15 1.79 2k5nA1 MET 3 HB3 -0.13 -0.06 0.08 -0.04 2.03 1.87 2k5nA1 MET 3 HG2 0.01 -0.10 -0.02 -0.04 2.63 2.48 2k5nA1 MET 3 HG3 -0.06 0.18 -0.14 -0.04 2.56 2.50 2k5nA1 MET 3 HE3 0.02 0.02 -0.06 -0.04 2.10 2.04 2k5nA1 ASN 4 H -0.15 0.13 0.21 -0.55 8.53 8.17 2k5nA1 ASN 4 HA -0.22 0.41 1.16 -0.75 4.76 5.35 2k5nA1 ASN 4 HB2 -0.06 0.05 0.04 -0.04 2.88 2.87 2k5nA1 ASN 4 HB3 -0.09 0.03 0.06 -0.04 2.79 2.75 2k5nA1 ASN 4 HD21 -0.07 0.05 0.09 -0.04 7.03 7.06 2k5nA1 ASN 4 HD22 -0.04 0.00 0.08 -0.04 7.74 7.74 2k5nA1 GLY 5 H -0.01 0.80 0.36 -0.55 8.43 9.04 2k5nA1 GLY 5 HA2 0.10 0.14 0.98 -0.51 4.01 4.72 2k5nA1 GLY 5 HA3 0.35 -0.05 -0.04 -0.51 4.01 3.76 2k5nA1 THR 6 H 0.05 0.84 0.31 -0.55 8.28 8.93 2k5nA1 THR 6 HA -0.04 0.35 0.99 -0.75 4.39 4.93 2k5nA1 THR 6 HB -0.01 -0.04 0.03 -0.04 4.32 4.27 2k5nA1 THR 6 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 2k5nA1 ILE 7 H -0.10 0.65 0.19 -0.55 8.25 8.45 2k5nA1 ILE 7 HA -0.17 0.00 0.54 -0.75 4.18 3.80 2k5nA1 ILE 7 HB -0.17 0.02 0.16 -0.04 1.89 1.87 2k5nA1 ILE 7 HG12 -0.37 -0.07 -0.20 -0.04 1.49 0.81 2k5nA1 ILE 7 HG13 -0.20 0.22 -0.06 -0.04 1.21 1.13 2k5nA1 ILE 7 HG23 -0.27 -0.01 -0.41 -0.04 0.93 0.20 2k5nA1 ILE 7 HD13 -0.37 0.02 -0.12 -0.04 0.88 0.37 2k5nA1 THR 8 H -0.02 0.28 0.35 -0.55 8.28 8.34 2k5nA1 THR 8 HA -0.00 0.17 0.93 -0.75 4.39 4.73 2k5nA1 THR 8 HB 0.03 -0.00 0.01 -0.04 4.32 4.32 2k5nA1 THR 8 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2k5nA1 THR 9 H 0.11 0.42 0.34 -0.55 8.28 8.60 2k5nA1 THR 9 HA -0.00 0.21 0.98 -0.75 4.39 4.82 2k5nA1 THR 9 HB 0.42 -0.10 0.27 -0.04 4.32 4.87 2k5nA1 THR 9 HG23 0.25 0.01 -0.05 -0.04 1.22 1.38 2k5nA1 TRP 10 H -0.21 0.29 0.09 -0.55 7.97 7.60 2k5nA1 TRP 10 HA -0.17 0.11 0.64 -0.75 4.62 4.44 2k5nA1 TRP 10 HB2 -0.14 0.07 -0.42 -0.04 3.23 2.69 2k5nA1 TRP 10 HB3 -0.17 0.00 -0.21 -0.04 3.23 2.81 2k5nA1 TRP 10 HD1 -0.11 -0.03 -0.25 -0.04 7.22 6.79 2k5nA1 TRP 10 HE1 -0.07 0.10 -0.13 -0.04 10.20 10.05 2k5nA1 TRP 10 HE3 -0.10 -0.01 -0.37 -0.04 7.59 7.08 2k5nA1 TRP 10 HZ2 -0.07 0.10 -0.10 -0.04 7.44 7.34 2k5nA1 TRP 10 HZ3 -0.02 -0.06 -0.51 -0.04 7.13 6.49 2k5nA1 TRP 10 HH2 -0.06 -0.03 -0.28 -0.04 7.19 6.78 2k5nA1 PHE 11 H -0.83 0.84 0.28 -0.55 8.34 8.07 2k5nA1 PHE 11 HA -0.43 0.19 1.02 -0.75 4.62 4.64 2k5nA1 PHE 11 HB2 -1.11 -0.01 0.29 -0.04 3.15 2.27 2k5nA1 PHE 11 HB3 -0.54 -0.06 0.13 -0.04 3.06 2.55 2k5nA1 PHE 11 HD2 -0.29 0.04 0.00 -0.04 7.28 6.99 2k5nA1 PHE 11 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 2k5nA1 PHE 11 HZ 0.06 0.03 -0.02 -0.04 7.32 7.35 2k5nA1 LYS 12 H -0.33 0.27 0.06 -0.55 8.42 7.87 2k5nA1 LYS 12 HA -0.40 0.11 0.32 -0.75 4.32 3.59 2k5nA1 LYS 12 HB2 0.19 0.03 0.04 -0.04 1.87 2.10 2k5nA1 LYS 12 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 2k5nA1 LYS 12 HG2 0.52 0.02 0.02 -0.04 1.46 1.98 2k5nA1 LYS 12 HG3 0.25 0.09 -0.00 -0.04 1.46 1.76 2k5nA1 LYS 12 HD2 0.07 -0.02 -0.13 -0.04 1.69 1.57 2k5nA1 LYS 12 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.65 2k5nA1 LYS 12 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 2k5nA1 LYS 12 HE3 0.15 0.02 -0.05 -0.04 2.99 3.06 2k5nA1 ASP 13 H -0.15 0.00 -0.10 -0.55 8.40 7.61 2k5nA1 ASP 13 HA -0.06 0.13 0.39 -0.75 4.63 4.34 2k5nA1 ASP 13 HB2 -0.04 0.01 0.09 -0.04 2.71 2.72 2k5nA1 ASP 13 HB3 -0.09 -0.08 0.05 -0.04 2.70 2.54 2k5nA1 LYS 14 H -0.30 -0.07 -0.34 -0.55 8.42 7.16 2k5nA1 LYS 14 HA -0.09 0.19 0.68 -0.75 4.32 4.34 2k5nA1 LYS 14 HB2 -0.76 -0.08 0.13 -0.04 1.87 1.12 2k5nA1 LYS 14 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.70 2k5nA1 LYS 14 HG2 -0.18 -0.08 -0.08 -0.04 1.46 1.07 2k5nA1 LYS 14 HG3 -0.17 0.00 -0.01 -0.04 1.46 1.24 2k5nA1 LYS 14 HD2 0.08 0.00 -0.01 -0.04 1.69 1.73 2k5nA1 LYS 14 HD3 -0.02 0.09 -0.03 -0.04 1.68 1.68 2k5nA1 LYS 14 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2k5nA1 LYS 14 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2k5nA1 GLY 15 H -0.65 0.45 0.20 -0.55 8.43 7.88 2k5nA1 GLY 15 HA2 -0.49 0.06 0.30 -0.51 4.01 3.37 2k5nA1 GLY 15 HA3 -0.18 0.20 0.94 -0.51 4.01 4.46 2k5nA1 PHE 16 H -1.05 0.25 0.30 -0.55 8.34 7.30 2k5nA1 PHE 16 HA -0.10 0.11 0.59 -0.75 4.62 4.46 2k5nA1 PHE 16 HB2 -0.16 0.12 0.24 -0.04 3.15 3.31 2k5nA1 PHE 16 HB3 0.19 0.05 0.02 -0.04 3.06 3.27 2k5nA1 PHE 16 HD2 0.02 0.05 -0.29 -0.04 7.28 7.02 2k5nA1 PHE 16 HE2 -0.11 0.03 -0.07 -0.04 7.38 7.19 2k5nA1 PHE 16 HZ -0.25 0.02 -0.03 -0.04 7.32 7.02 2k5nA1 GLY 17 H 0.05 0.62 0.28 -0.55 8.43 8.84 2k5nA1 GLY 17 HA2 0.12 0.00 0.25 -0.51 4.01 3.86 2k5nA1 GLY 17 HA3 0.29 0.16 0.43 -0.51 4.01 4.38 2k5nA1 PHE 18 H 0.25 0.78 0.31 -0.55 8.34 9.13 2k5nA1 PHE 18 HA 0.29 0.36 1.10 -0.75 4.62 5.61 2k5nA1 PHE 18 HB2 0.13 -0.10 0.13 -0.04 3.15 3.27 2k5nA1 PHE 18 HB3 0.15 0.00 -0.03 -0.04 3.06 3.14 2k5nA1 PHE 18 HD2 0.23 0.02 -0.27 -0.04 7.28 7.22 2k5nA1 PHE 18 HE2 0.27 -0.00 -0.10 -0.04 7.38 7.51 2k5nA1 PHE 18 HZ 0.19 0.01 -0.06 -0.04 7.32 7.41 2k5nA1 ILE 19 H 0.20 0.42 0.23 -0.55 8.25 8.55 2k5nA1 ILE 19 HA -0.12 0.14 1.08 -0.75 4.18 4.53 2k5nA1 ILE 19 HB -1.86 -0.01 -0.07 -0.04 1.89 -0.09 2k5nA1 ILE 19 HG12 -0.43 -0.02 -0.21 -0.04 1.49 0.79 2k5nA1 ILE 19 HG13 -0.72 -0.08 -0.43 -0.04 1.21 -0.06 2k5nA1 ILE 19 HG23 -0.18 0.03 -0.56 -0.04 0.93 0.18 2k5nA1 ILE 19 HD13 -1.00 0.01 -0.28 -0.04 0.88 -0.43 2k5nA1 LYS 20 H 0.01 0.56 0.27 -0.55 8.42 8.71 2k5nA1 LYS 20 HA 0.13 0.30 0.83 -0.75 4.32 4.83 2k5nA1 LYS 20 HB2 0.07 -0.10 -0.12 -0.04 1.87 1.68 2k5nA1 LYS 20 HB3 0.05 0.02 0.10 -0.04 1.79 1.92 2k5nA1 LYS 20 HG2 0.07 0.42 -0.25 -0.04 1.46 1.66 2k5nA1 LYS 20 HG3 0.07 -0.22 -0.29 -0.04 1.46 0.98 2k5nA1 LYS 20 HD2 0.03 -0.08 -0.06 -0.04 1.69 1.54 2k5nA1 LYS 20 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 2k5nA1 LYS 20 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2k5nA1 LYS 20 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.90 2k5nA1 ASP 21 H 0.20 0.28 0.12 -0.55 8.40 8.44 2k5nA1 ASP 21 HA 0.13 0.21 0.97 -0.75 4.63 5.18 2k5nA1 ASP 21 HB2 0.08 0.04 0.17 -0.04 2.71 2.96 2k5nA1 ASP 21 HB3 0.41 0.04 -0.13 -0.04 2.70 2.98 2k5nA1 GLU 22 H 0.04 0.23 0.22 -0.55 8.60 8.55 2k5nA1 GLU 22 HA 0.03 0.24 0.70 -0.75 4.29 4.50 2k5nA1 GLU 22 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2k5nA1 GLU 22 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2k5nA1 GLU 22 HG2 0.01 0.03 0.12 -0.04 2.34 2.45 2k5nA1 GLU 22 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2k5nA1 ASN 23 H 0.05 -0.13 -0.02 -0.55 8.53 7.88 2k5nA1 ASN 23 HA 0.02 0.24 0.75 -0.75 4.76 5.02 2k5nA1 ASN 23 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2k5nA1 ASN 23 HB3 0.04 -0.08 0.08 -0.04 2.79 2.78 2k5nA1 ASN 23 HD21 0.03 -0.04 -0.30 -0.04 7.03 6.69 2k5nA1 ASN 23 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 2k5nA1 GLY 24 H 0.08 -0.14 -0.11 -0.55 8.43 7.71 2k5nA1 GLY 24 HA2 0.04 0.26 0.78 -0.51 4.01 4.58 2k5nA1 GLY 24 HA3 0.07 -0.05 0.31 -0.51 4.01 3.84 2k5nA1 ASP 25 H 0.10 0.15 0.11 -0.55 8.40 8.22 2k5nA1 ASP 25 HA 0.06 0.19 0.57 -0.75 4.63 4.69 2k5nA1 ASP 25 HB2 0.04 0.10 -0.46 -0.04 2.71 2.35 2k5nA1 ASP 25 HB3 0.05 0.08 -0.05 -0.04 2.70 2.74 2k5nA1 ASN 26 H 0.05 0.15 0.11 -0.55 8.53 8.30 2k5nA1 ASN 26 HA 0.15 0.18 0.47 -0.75 4.76 4.80 2k5nA1 ASN 26 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 2k5nA1 ASN 26 HB3 0.14 0.03 -0.12 -0.04 2.79 2.80 2k5nA1 ASN 26 HD21 0.20 -0.06 -0.38 -0.04 7.03 6.75 2k5nA1 ASN 26 HD22 0.08 0.01 -0.11 -0.04 7.74 7.68 2k5nA1 ARG 27 H 0.31 0.48 0.27 -0.55 8.46 8.97 2k5nA1 ARG 27 HA 0.16 0.20 0.80 -0.75 4.34 4.75 2k5nA1 ARG 27 HB2 0.02 -0.00 -0.10 -0.04 1.90 1.78 2k5nA1 ARG 27 HB3 -0.21 -0.05 -0.31 -0.04 1.80 1.20 2k5nA1 ARG 27 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 2k5nA1 ARG 27 HG3 0.10 0.03 -0.36 -0.04 1.67 1.39 2k5nA1 ARG 27 HD2 -0.16 -0.02 -0.21 -0.04 3.22 2.79 2k5nA1 ARG 27 HD3 -0.11 0.23 -0.26 -0.04 3.22 3.04 2k5nA1 TYR 28 H 0.19 0.80 0.33 -0.55 8.29 9.06 2k5nA1 TYR 28 HA 0.05 0.14 0.77 -0.75 4.56 4.77 2k5nA1 TYR 28 HB2 0.19 -0.00 0.07 -0.04 3.06 3.28 2k5nA1 TYR 28 HB3 -0.01 -0.02 0.17 -0.04 2.98 3.07 2k5nA1 TYR 28 HD2 -0.20 -0.02 -0.03 -0.04 7.15 6.86 2k5nA1 TYR 28 HE2 -0.21 -0.03 -0.04 -0.04 6.85 6.53 2k5nA1 PHE 29 H -0.10 0.66 0.44 -0.55 8.34 8.79 2k5nA1 PHE 29 HA -0.14 0.20 0.94 -0.75 4.62 4.87 2k5nA1 PHE 29 HB2 0.01 -0.01 -0.18 -0.04 3.15 2.93 2k5nA1 PHE 29 HB3 0.01 -0.01 -0.14 -0.04 3.06 2.88 2k5nA1 PHE 29 HD2 -0.09 0.14 -0.17 -0.04 7.28 7.11 2k5nA1 PHE 29 HE2 -0.34 0.07 -0.12 -0.04 7.38 6.94 2k5nA1 PHE 29 HZ -2.18 0.02 -0.23 -0.04 7.32 4.89 2k5nA1 HIS 30 H 0.17 0.28 0.14 -0.55 8.41 8.45 2k5nA1 HIS 30 HA 0.11 0.20 0.88 -0.75 4.63 5.07 2k5nA1 HIS 30 HB2 -0.21 0.07 -0.17 -0.04 3.26 2.91 2k5nA1 HIS 30 HB3 0.02 -0.04 0.06 -0.04 3.20 3.19 2k5nA1 HIS 30 HD2 0.16 -0.01 0.03 -0.04 6.97 7.11 2k5nA1 HIS 30 HE1 0.06 0.03 0.02 -0.04 7.75 7.82 2k5nA1 VAL 31 H -0.20 1.00 0.32 -0.55 8.24 8.81 2k5nA1 VAL 31 HA 0.25 -0.00 0.23 -0.75 4.13 3.85 2k5nA1 VAL 31 HB 0.12 -0.03 0.19 -0.04 2.12 2.35 2k5nA1 VAL 31 HG13 -0.29 0.05 0.10 -0.04 0.97 0.80 2k5nA1 VAL 31 HG23 0.10 0.01 -0.00 -0.04 0.95 1.02 2k5nA1 ILE 32 H -0.32 0.06 -0.40 -0.55 8.25 7.04 2k5nA1 ILE 32 HA 0.01 0.11 0.33 -0.75 4.18 3.88 2k5nA1 ILE 32 HB 0.08 0.00 0.09 -0.04 1.89 2.03 2k5nA1 ILE 32 HG12 0.07 0.00 -0.08 -0.04 1.49 1.44 2k5nA1 ILE 32 HG13 0.05 0.03 0.12 -0.04 1.21 1.37 2k5nA1 ILE 32 HG23 0.29 -0.01 -0.06 -0.04 0.93 1.11 2k5nA1 ILE 32 HD13 0.09 -0.00 0.01 -0.04 0.88 0.94 2k5nA1 LYS 33 H 0.10 0.47 -0.20 -0.55 8.42 8.23 2k5nA1 LYS 33 HA 0.08 0.13 0.56 -0.75 4.32 4.34 2k5nA1 LYS 33 HB2 0.14 0.08 0.15 -0.04 1.87 2.21 2k5nA1 LYS 33 HB3 0.18 -0.18 0.27 -0.04 1.79 2.01 2k5nA1 LYS 33 HG2 0.17 -0.06 -0.00 -0.04 1.46 1.52 2k5nA1 LYS 33 HG3 0.29 0.07 0.10 -0.04 1.46 1.89 2k5nA1 LYS 33 HD2 0.05 -0.12 0.11 -0.04 1.69 1.69 2k5nA1 LYS 33 HD3 0.04 0.10 -0.08 -0.04 1.68 1.71 2k5nA1 LYS 33 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 2k5nA1 LYS 33 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 2k5nA1 VAL 34 H 0.07 0.47 -0.47 -0.55 8.24 7.76 2k5nA1 VAL 34 HA 0.07 0.24 1.01 -0.75 4.13 4.69 2k5nA1 VAL 34 HB 0.03 0.10 0.05 -0.04 2.12 2.26 2k5nA1 VAL 34 HG13 -0.04 -0.08 -0.30 -0.04 0.97 0.51 2k5nA1 VAL 34 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 2k5nA1 ALA 35 H 0.03 0.61 0.27 -0.55 8.40 8.76 2k5nA1 ALA 35 HA 0.02 0.15 0.58 -0.75 4.34 4.34 2k5nA1 ALA 35 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2k5nA1 ASN 36 H -0.00 0.08 -0.10 -0.55 8.53 7.96 2k5nA1 ASN 36 HA 0.00 0.24 0.79 -0.75 4.76 5.04 2k5nA1 ASN 36 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 2k5nA1 ASN 36 HB3 -0.01 0.13 -0.02 -0.04 2.79 2.85 2k5nA1 ASN 36 HD21 -0.01 0.05 0.06 -0.04 7.03 7.09 2k5nA1 ASN 36 HD22 -0.02 0.34 0.19 -0.04 7.74 8.22 2k5nA1 PRO 37 HA -0.07 0.05 0.22 -0.51 4.44 4.13 2k5nA1 PRO 37 HB2 0.11 0.03 -0.02 -0.04 2.28 2.36 2k5nA1 PRO 37 HB3 0.06 0.12 0.07 -0.04 2.02 2.23 2k5nA1 PRO 37 HG2 0.04 0.00 0.00 -0.04 2.03 2.04 2k5nA1 PRO 37 HG3 0.04 0.17 0.01 -0.04 2.03 2.22 2k5nA1 PRO 37 HD2 0.02 0.12 0.03 -0.04 3.68 3.81 2k5nA1 PRO 37 HD3 0.02 0.31 -0.42 -0.04 3.65 3.51 2k5nA1 ASP 38 H -0.00 0.18 -0.19 -0.55 8.40 7.84 2k5nA1 ASP 38 HA 0.03 0.17 0.52 -0.75 4.63 4.60 2k5nA1 ASP 38 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 2k5nA1 ASP 38 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 2k5nA1 LEU 39 H -0.07 0.14 -0.53 -0.55 8.37 7.36 2k5nA1 LEU 39 HA -0.11 0.16 0.60 -0.75 4.35 4.25 2k5nA1 LEU 39 HB2 -0.08 0.17 0.02 -0.04 1.64 1.71 2k5nA1 LEU 39 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.52 2k5nA1 LEU 39 HG -0.06 -0.10 -0.11 -0.04 1.64 1.33 2k5nA1 LEU 39 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2k5nA1 LEU 39 HD23 -0.10 0.02 -0.06 -0.04 0.89 0.71 2k5nA1 ILE 40 H -0.16 0.16 -0.57 -0.55 8.25 7.14 2k5nA1 ILE 40 HA -0.34 0.00 0.42 -0.75 4.18 3.51 2k5nA1 ILE 40 HB -0.51 0.21 0.10 -0.04 1.89 1.65 2k5nA1 ILE 40 HG12 -0.44 -0.03 -0.15 -0.04 1.49 0.83 2k5nA1 ILE 40 HG13 -0.27 -0.01 0.01 -0.04 1.21 0.90 2k5nA1 ILE 40 HG23 -1.76 -0.03 -0.31 -0.04 0.93 -1.21 2k5nA1 ILE 40 HD13 -0.63 -0.01 -0.13 -0.04 0.88 0.06 2k5nA1 LYS 41 H -0.24 0.23 0.18 -0.55 8.42 8.04 2k5nA1 LYS 41 HA -0.09 0.13 0.70 -0.75 4.32 4.30 2k5nA1 LYS 41 HB2 -0.09 0.02 -0.05 -0.04 1.87 1.71 2k5nA1 LYS 41 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 2k5nA1 LYS 41 HG2 -0.04 0.08 -0.26 -0.04 1.46 1.19 2k5nA1 LYS 41 HG3 -0.10 0.08 -0.76 -0.04 1.46 0.64 2k5nA1 LYS 41 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.49 2k5nA1 LYS 41 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.51 2k5nA1 LYS 41 HE2 -0.05 0.05 -0.07 -0.04 2.99 2.88 2k5nA1 LYS 41 HE3 -0.09 0.01 -0.06 -0.04 2.99 2.82 2k5nA1 LYS 42 H -0.03 0.12 0.09 -0.55 8.42 8.04 2k5nA1 LYS 42 HA -0.06 0.09 0.36 -0.75 4.32 3.96 2k5nA1 LYS 42 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 2k5nA1 LYS 42 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 2k5nA1 LYS 42 HG2 -0.02 0.12 0.15 -0.04 1.46 1.67 2k5nA1 LYS 42 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2k5nA1 LYS 42 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.51 2k5nA1 LYS 42 HD3 -0.02 0.08 -0.43 -0.04 1.68 1.26 2k5nA1 LYS 42 HE2 -0.01 0.03 0.06 -0.04 2.99 3.02 2k5nA1 LYS 42 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 2k5nA1 ASP 43 H -0.06 0.73 0.39 -0.55 8.40 8.91 2k5nA1 ASP 43 HA -0.04 0.00 0.35 -0.75 4.63 4.19 2k5nA1 ASP 43 HB2 -0.03 -0.06 -0.17 -0.04 2.71 2.41 2k5nA1 ASP 43 HB3 -0.03 0.21 0.12 -0.04 2.70 2.95 2k5nA1 ALA 44 H -0.09 0.28 -0.43 -0.55 8.40 7.61 2k5nA1 ALA 44 HA -0.07 0.13 0.72 -0.75 4.34 4.37 2k5nA1 ALA 44 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 2k5nA1 ALA 45 H -0.06 0.20 0.23 -0.55 8.40 8.22 2k5nA1 ALA 45 HA -0.04 0.31 0.95 -0.75 4.34 4.80 2k5nA1 ALA 45 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 2k5nA1 VAL 46 H -0.01 0.74 0.40 -0.55 8.24 8.82 2k5nA1 VAL 46 HA -0.02 0.17 0.97 -0.75 4.13 4.50 2k5nA1 VAL 46 HB 0.06 0.05 -0.15 -0.04 2.12 2.04 2k5nA1 VAL 46 HG13 -0.15 -0.03 -0.34 -0.04 0.97 0.41 2k5nA1 VAL 46 HG23 0.09 0.00 -0.30 -0.04 0.95 0.70 2k5nA1 THR 47 H 0.03 0.75 0.35 -0.55 8.28 8.86 2k5nA1 THR 47 HA -0.31 0.38 1.07 -0.75 4.39 4.78 2k5nA1 THR 47 HB -0.10 0.02 -0.01 -0.04 4.32 4.18 2k5nA1 THR 47 HG23 -0.10 -0.02 -0.21 -0.04 1.22 0.86 2k5nA1 PHE 48 H -0.60 0.43 0.32 -0.55 8.34 7.94 2k5nA1 PHE 48 HA 0.08 0.41 0.83 -0.75 4.62 5.18 2k5nA1 PHE 48 HB2 0.09 0.04 -0.07 -0.04 3.15 3.17 2k5nA1 PHE 48 HB3 0.24 -0.03 -0.28 -0.04 3.06 2.95 2k5nA1 PHE 48 HD2 0.10 0.02 -0.47 -0.04 7.28 6.89 2k5nA1 PHE 48 HE2 0.07 -0.05 -0.25 -0.04 7.38 7.11 2k5nA1 PHE 48 HZ 0.13 -0.08 -0.32 -0.04 7.32 7.01 2k5nA1 GLU 49 H 0.22 0.77 0.30 -0.55 8.60 9.35 2k5nA1 GLU 49 HA 0.08 0.05 0.92 -0.75 4.29 4.58 2k5nA1 GLU 49 HB2 0.14 -0.11 0.03 -0.04 2.09 2.11 2k5nA1 GLU 49 HB3 0.09 0.06 0.10 -0.04 1.99 2.20 2k5nA1 GLU 49 HG2 0.12 0.17 0.02 -0.04 2.34 2.61 2k5nA1 GLU 49 HG3 0.10 -0.03 -0.03 -0.04 2.34 2.34 2k5nA1 PRO 50 HA 0.06 0.12 0.60 -0.51 4.44 4.71 2k5nA1 PRO 50 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 2k5nA1 PRO 50 HB3 0.08 -0.01 0.11 -0.04 2.02 2.16 2k5nA1 PRO 50 HG2 0.03 0.07 0.14 -0.04 2.03 2.23 2k5nA1 PRO 50 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 2k5nA1 PRO 50 HD2 0.05 0.14 0.30 -0.04 3.68 4.13 2k5nA1 PRO 50 HD3 0.05 -0.02 0.37 -0.04 3.65 4.01 2k5nA1 THR 51 H -0.10 0.49 0.41 -0.55 8.28 8.53 2k5nA1 THR 51 HA -0.04 0.09 0.46 -0.75 4.39 4.14 2k5nA1 THR 51 HB -0.18 0.12 -0.20 -0.04 4.32 4.02 2k5nA1 THR 51 HG23 -1.00 0.00 -0.47 -0.04 1.22 -0.29 2k5nA1 THR 52 H -0.04 0.18 0.18 -0.55 8.28 8.05 2k5nA1 THR 52 HA -0.04 0.13 1.11 -0.75 4.39 4.84 2k5nA1 THR 52 HB -0.00 -0.00 0.03 -0.04 4.32 4.30 2k5nA1 THR 52 HG23 -0.01 0.05 0.11 -0.04 1.22 1.33 2k5nA1 ASN 53 H -0.02 0.70 0.38 -0.55 8.53 9.05 2k5nA1 ASN 53 HA 0.00 0.18 0.83 -0.75 4.76 5.03 2k5nA1 ASN 53 HB2 -0.00 0.04 -0.40 -0.04 2.88 2.47 2k5nA1 ASN 53 HB3 -0.01 -0.05 -0.34 -0.04 2.79 2.35 2k5nA1 ASN 53 HD21 0.07 0.10 -0.03 -0.04 7.03 7.13 2k5nA1 ASN 53 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 2k5nA1 ASN 54 H -0.03 0.15 0.14 -0.55 8.53 8.24 2k5nA1 ASN 54 HA -0.02 0.15 0.51 -0.75 4.76 4.65 2k5nA1 ASN 54 HB2 -0.03 0.02 0.12 -0.04 2.88 2.96 2k5nA1 ASN 54 HB3 -0.06 -0.04 0.11 -0.04 2.79 2.76 2k5nA1 ASN 54 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.00 2k5nA1 ASN 54 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2k5nA1 LYS 55 H -0.09 0.02 -0.10 -0.55 8.42 7.69 2k5nA1 LYS 55 HA -0.06 0.20 0.55 -0.75 4.32 4.25 2k5nA1 LYS 55 HB2 -0.11 0.04 0.11 -0.04 1.87 1.86 2k5nA1 LYS 55 HB3 -0.17 -0.01 0.03 -0.04 1.79 1.60 2k5nA1 LYS 55 HG2 -0.25 -0.11 -0.02 -0.04 1.46 1.03 2k5nA1 LYS 55 HG3 -0.17 0.04 -0.21 -0.04 1.46 1.07 2k5nA1 LYS 55 HD2 -1.68 0.00 -0.04 -0.04 1.69 -0.06 2k5nA1 LYS 55 HD3 -0.47 0.02 -0.02 -0.04 1.68 1.17 2k5nA1 LYS 55 HE2 -0.29 0.02 -0.01 -0.04 2.99 2.67 2k5nA1 LYS 55 HE3 -0.42 -0.04 -0.01 -0.04 2.99 2.48 2k5nA1 GLY 56 H -0.03 0.12 -0.62 -0.55 8.43 7.35 2k5nA1 GLY 56 HA2 -0.00 0.09 0.24 -0.51 4.01 3.82 2k5nA1 GLY 56 HA3 0.02 0.09 0.63 -0.51 4.01 4.24 2k5nA1 LEU 57 H 0.05 0.19 0.19 -0.55 8.37 8.26 2k5nA1 LEU 57 HA -0.01 0.15 1.05 -0.75 4.35 4.78 2k5nA1 LEU 57 HB2 0.04 0.06 0.15 -0.04 1.64 1.84 2k5nA1 LEU 57 HB3 -0.00 0.09 0.15 -0.04 1.64 1.83 2k5nA1 LEU 57 HG 0.02 -0.05 -0.04 -0.04 1.64 1.52 2k5nA1 LEU 57 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2k5nA1 LEU 57 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 2k5nA1 SER 58 H -0.11 0.64 0.27 -0.55 8.46 8.72 2k5nA1 SER 58 HA -0.23 0.08 0.76 -0.75 4.49 4.35 2k5nA1 SER 58 HB2 -0.29 0.07 -0.01 -0.04 3.95 3.68 2k5nA1 SER 58 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.77 2k5nA1 ALA 59 H -0.66 0.34 0.16 -0.55 8.40 7.69 2k5nA1 ALA 59 HA -0.33 0.32 0.89 -0.75 4.34 4.47 2k5nA1 ALA 59 HB3 -0.69 -0.02 -0.11 -0.04 1.41 0.54 2k5nA1 TYR 60 H -0.03 0.55 0.24 -0.55 8.29 8.49 2k5nA1 TYR 60 HA -0.01 0.18 0.90 -0.75 4.56 4.88 2k5nA1 TYR 60 HB2 0.03 0.03 -0.01 -0.04 3.06 3.07 2k5nA1 TYR 60 HB3 0.02 -0.05 0.13 -0.04 2.98 3.05 2k5nA1 TYR 60 HD2 -0.00 0.06 -0.02 -0.04 7.15 7.15 2k5nA1 TYR 60 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2k5nA1 ALA 61 H 0.18 0.15 0.20 -0.55 8.40 8.38 2k5nA1 ALA 61 HA 0.09 0.08 0.39 -0.75 4.34 4.14 2k5nA1 ALA 61 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 2k5nA1 VAL 62 H 0.14 0.60 0.13 -0.55 8.24 8.55 2k5nA1 VAL 62 HA 0.24 0.29 0.68 -0.75 4.13 4.58 2k5nA1 VAL 62 HB 0.14 -0.07 -0.04 -0.04 2.12 2.11 2k5nA1 VAL 62 HG13 0.16 -0.02 -0.30 -0.04 0.97 0.77 2k5nA1 VAL 62 HG23 0.31 -0.01 -0.28 -0.04 0.95 0.92 2k5nA1 LYS 63 H 0.11 0.79 0.40 -0.55 8.42 9.16 2k5nA1 LYS 63 HA 0.02 -0.03 0.96 -0.75 4.32 4.51 2k5nA1 LYS 63 HB2 0.01 0.11 0.02 -0.04 1.87 1.97 2k5nA1 LYS 63 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 2k5nA1 LYS 63 HG2 0.03 -0.04 0.24 -0.04 1.46 1.64 2k5nA1 LYS 63 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2k5nA1 LYS 63 HD2 0.04 -0.08 -0.07 -0.04 1.69 1.53 2k5nA1 LYS 63 HD3 0.07 0.13 0.00 -0.04 1.68 1.84 2k5nA1 LYS 63 HE2 0.03 -0.05 -0.21 -0.04 2.99 2.72 2k5nA1 LYS 63 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 2k5nA1 VAL 64 H -0.03 0.08 0.11 -0.55 8.24 7.84 2k5nA1 VAL 64 HA -0.06 0.08 0.68 -0.75 4.13 4.08 2k5nA1 VAL 64 HB -0.07 -0.00 -0.04 -0.04 2.12 1.97 2k5nA1 VAL 64 HG13 -0.12 0.08 -0.22 -0.04 0.97 0.67 2k5nA1 VAL 64 HG23 -0.15 -0.04 -0.20 -0.04 0.95 0.51 2k5nA1 VAL 65 H -0.05 0.65 0.29 -0.55 8.24 8.58 2k5nA1 VAL 65 HA -0.01 0.20 0.91 -0.75 4.13 4.47 2k5nA1 VAL 65 HB -0.04 -0.01 0.21 -0.04 2.12 2.24 2k5nA1 VAL 65 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2k5nA1 VAL 65 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 2k5nA1 PRO 66 HA -0.09 0.04 0.59 -0.51 4.44 4.47 2k5nA1 PRO 66 HB2 -0.11 0.21 0.12 -0.04 2.28 2.46 2k5nA1 PRO 66 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.02 2k5nA1 PRO 66 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 2k5nA1 PRO 66 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 2k5nA1 PRO 66 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 2k5nA1 PRO 66 HD3 -0.01 0.20 -0.23 -0.04 3.65 3.57 2k5nA1 LEU 67 H -0.12 0.13 0.21 -0.55 8.37 8.05 2k5nA1 LEU 67 HA -0.13 0.16 0.53 -0.75 4.35 4.16 2k5nA1 LEU 67 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 2k5nA1 LEU 67 HB3 -0.09 -0.00 0.14 -0.04 1.64 1.64 2k5nA1 LEU 67 HG -0.08 0.01 0.10 -0.04 1.64 1.63 2k5nA1 LEU 67 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2k5nA1 LEU 67 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.76 2k5nA1 GLU 68 H -0.24 0.09 -0.20 -0.55 8.60 7.70 2k5nA1 GLU 68 HA -0.36 0.19 0.62 -0.75 4.29 3.99 2k5nA1 GLU 68 HB2 -0.28 -0.05 -0.17 -0.04 2.09 1.55 2k5nA1 GLU 68 HB3 -0.66 -0.02 -0.13 -0.04 1.99 1.14 2k5nA1 GLU 68 HG2 -0.16 0.18 0.07 -0.04 2.34 2.39 2k5nA1 GLU 68 HG3 -0.15 -0.01 -0.05 -0.04 2.34 2.08 2k5nA1 HIS 69 H -0.20 0.19 -0.00 -0.55 8.41 7.85 2k5nA1 HIS 69 HA -0.06 0.21 0.94 -0.75 4.63 4.97 2k5nA1 HIS 69 HB2 0.01 -0.02 0.14 -0.04 3.26 3.36 2k5nA1 HIS 69 HB3 0.02 0.02 0.02 -0.04 3.20 3.22 2k5nA1 HIS 69 HD2 -0.04 0.05 -0.06 -0.04 6.97 6.88 2k5nA1 HIS 69 HE1 -0.02 -0.00 -0.08 -0.04 7.75 7.61 2k5nA1 HIS 70 H 0.04 0.23 -0.02 -0.55 8.41 8.11 2k5nA1 HIS 70 HA 0.10 0.17 0.93 -0.75 4.63 5.07 2k5nA1 HIS 70 HB2 0.07 0.01 -0.02 -0.04 3.26 3.28 2k5nA1 HIS 70 HB3 0.01 0.08 -0.02 -0.04 3.20 3.23 2k5nA1 HIS 70 HD2 0.05 0.15 -0.22 -0.04 6.97 6.91 2k5nA1 HIS 70 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2k5nA1 HIS 71 H 0.17 0.12 0.13 -0.55 8.41 8.29 2k5nA1 HIS 71 HA 0.14 0.08 0.48 -0.75 4.63 4.59 2k5nA1 HIS 71 HB2 0.08 0.01 -0.00 -0.04 3.26 3.31 2k5nA1 HIS 71 HB3 0.07 0.03 0.07 -0.04 3.20 3.33 2k5nA1 HIS 71 HD2 0.02 0.00 -0.10 -0.04 6.97 6.85 2k5nA1 HIS 71 HE1 -0.03 0.01 0.04 -0.04 7.75 7.73 2k5nA1 HIS 72 H 0.26 0.20 0.06 -0.55 8.41 8.39 2k5nA1 HIS 72 HA 0.05 0.14 0.74 -0.75 4.63 4.81 2k5nA1 HIS 72 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 2k5nA1 HIS 72 HB3 0.06 -0.02 0.06 -0.04 3.20 3.26 2k5nA1 HIS 72 HD2 0.00 -0.00 -0.69 -0.04 6.97 6.24 2k5nA1 HIS 72 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2k5nA1 HIS 73 H 0.16 0.29 -0.01 -0.55 8.41 8.31 2k5nA1 HIS 73 HA 0.10 0.10 0.59 -0.75 4.63 4.67 2k5nA1 HIS 73 HB2 0.10 0.10 -0.20 -0.04 3.26 3.22 2k5nA1 HIS 73 HB3 0.09 -0.03 -0.06 -0.04 3.20 3.15 2k5nA1 HIS 73 HD2 0.07 0.03 0.08 -0.04 6.97 7.11 2k5nA1 HIS 73 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2k5nA1 HIS 74 H -0.27 0.19 0.03 -0.55 8.41 7.82 2k5nA1 HIS 74 HA -0.10 0.19 0.49 -0.75 4.63 4.45 2k5nA1 HIS 74 HB2 -0.10 0.02 0.03 -0.04 3.26 3.17 2k5nA1 HIS 74 HB3 -0.20 0.02 0.09 -0.04 3.20 3.06 2k5nA1 HIS 74 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 2k5nA1 HIS 74 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69