============================================================================= 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 6.440 3.795 1.520 -99.200 -91.000 TRP6 10 1.020 5.412 3.441 -0.574 -99.200 -91.000 PHE 11 1.000 12.061 -1.539 -0.252 -99.200 -91.000 PHE 16 1.000 10.378 -1.044 -4.891 -99.200 -91.000 PHE 18 1.000 7.418 -5.825 -1.847 -99.200 -91.000 TYR 28 0.840 6.090 -3.581 -7.202 -99.200 -91.000 PHE 29 1.000 -0.274 -1.896 -1.689 -99.200 -91.000 HIS 30 0.900 5.607 2.872 -8.777 -99.200 -91.000 PHE 48 1.000 -5.346 -2.541 -0.644 -99.200 -91.000 TYR 60 0.840 -7.028 0.293 -9.330 -99.200 -91.000 HIS 69 0.900 1.234 14.110 9.021 -99.200 -91.000 HIS 70 0.900 -2.657 21.205 13.072 -99.200 -91.000 HIS 71 0.900 -2.958 18.568 6.539 -99.200 -91.000 HIS 72 0.900 4.015 22.370 12.483 -99.200 -91.000 HIS 73 0.900 -0.371 24.378 5.093 -99.200 -91.000 HIS 74 0.900 2.781 29.493 13.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA14 MET 1 HA -0.02 -0.01 0.18 -0.75 4.52 3.91 2k5nA14 MET 1 HB2 -0.02 0.00 0.01 -0.04 2.15 2.10 2k5nA14 MET 1 HB3 -0.02 -0.21 0.17 -0.04 2.03 1.92 2k5nA14 MET 1 HG2 -0.01 0.01 0.07 -0.04 2.63 2.66 2k5nA14 MET 1 HG3 -0.01 0.00 0.05 -0.04 2.56 2.56 2k5nA14 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2k5nA14 ALA 2 H -0.03 -0.01 0.13 -0.55 8.40 7.94 2k5nA14 ALA 2 HA -0.06 -0.04 0.43 -0.75 4.34 3.91 2k5nA14 ALA 2 HB3 -0.10 0.10 0.17 -0.04 1.41 1.54 2k5nA14 MET 3 H -0.27 0.53 0.39 -0.55 8.47 8.57 2k5nA14 MET 3 HA -0.15 0.19 0.63 -0.75 4.52 4.43 2k5nA14 MET 3 HB2 -0.03 0.02 -0.23 -0.04 2.15 1.87 2k5nA14 MET 3 HB3 -0.12 -0.04 -0.11 -0.04 2.03 1.71 2k5nA14 MET 3 HG2 -0.00 -0.03 0.13 -0.04 2.63 2.69 2k5nA14 MET 3 HG3 -0.03 0.10 0.18 -0.04 2.56 2.77 2k5nA14 MET 3 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 2k5nA14 ASN 4 H -0.18 0.13 0.21 -0.55 8.53 8.14 2k5nA14 ASN 4 HA -0.44 0.36 1.10 -0.75 4.76 5.02 2k5nA14 ASN 4 HB2 -0.09 -0.07 0.08 -0.04 2.88 2.76 2k5nA14 ASN 4 HB3 -0.08 0.04 0.01 -0.04 2.79 2.72 2k5nA14 ASN 4 HD21 -0.10 0.09 0.01 -0.04 7.03 6.99 2k5nA14 ASN 4 HD22 -0.10 -0.03 -0.08 -0.04 7.74 7.50 2k5nA14 GLY 5 H -0.00 0.52 0.25 -0.55 8.43 8.65 2k5nA14 GLY 5 HA2 0.15 0.28 0.65 -0.51 4.01 4.57 2k5nA14 GLY 5 HA3 0.37 -0.08 0.05 -0.51 4.01 3.85 2k5nA14 THR 6 H 0.06 0.81 0.24 -0.55 8.28 8.84 2k5nA14 THR 6 HA -0.02 0.22 1.06 -0.75 4.39 4.89 2k5nA14 THR 6 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 2k5nA14 THR 6 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.95 2k5nA14 ILE 7 H -0.08 0.83 0.23 -0.55 8.25 8.68 2k5nA14 ILE 7 HA -0.14 -0.06 0.38 -0.75 4.18 3.60 2k5nA14 ILE 7 HB -0.12 0.04 0.19 -0.04 1.89 1.96 2k5nA14 ILE 7 HG12 -0.31 -0.09 -0.19 -0.04 1.49 0.86 2k5nA14 ILE 7 HG13 -0.16 0.14 -0.09 -0.04 1.21 1.06 2k5nA14 ILE 7 HG23 -0.16 -0.01 -0.30 -0.04 0.93 0.42 2k5nA14 ILE 7 HD13 -0.26 -0.02 -0.12 -0.04 0.88 0.44 2k5nA14 THR 8 H -0.01 0.23 0.36 -0.55 8.28 8.31 2k5nA14 THR 8 HA -0.00 0.18 1.02 -0.75 4.39 4.83 2k5nA14 THR 8 HB 0.03 -0.00 0.03 -0.04 4.32 4.33 2k5nA14 THR 8 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 2k5nA14 THR 9 H 0.09 0.45 0.34 -0.55 8.28 8.62 2k5nA14 THR 9 HA -0.06 0.21 1.00 -0.75 4.39 4.80 2k5nA14 THR 9 HB 0.36 -0.07 0.22 -0.04 4.32 4.79 2k5nA14 THR 9 HG23 -0.18 0.00 -0.07 -0.04 1.22 0.94 2k5nA14 TRP 10 H -0.13 0.29 0.07 -0.55 7.97 7.66 2k5nA14 TRP 10 HA -0.23 0.07 0.83 -0.75 4.62 4.54 2k5nA14 TRP 10 HB2 -0.16 0.02 -0.28 -0.04 3.23 2.78 2k5nA14 TRP 10 HB3 -0.16 0.05 -0.05 -0.04 3.23 3.03 2k5nA14 TRP 10 HD1 -0.10 0.03 -0.11 -0.04 7.22 6.99 2k5nA14 TRP 10 HE1 -0.07 0.10 -0.07 -0.04 10.20 10.12 2k5nA14 TRP 10 HE3 -0.14 -0.05 -0.27 -0.04 7.59 7.09 2k5nA14 TRP 10 HZ2 -0.06 0.04 -0.11 -0.04 7.44 7.27 2k5nA14 TRP 10 HZ3 -0.01 -0.08 -0.51 -0.04 7.13 6.48 2k5nA14 TRP 10 HH2 -0.05 -0.05 -0.27 -0.04 7.19 6.77 2k5nA14 PHE 11 H -0.67 0.65 0.30 -0.55 8.34 8.06 2k5nA14 PHE 11 HA -0.45 0.14 0.90 -0.75 4.62 4.45 2k5nA14 PHE 11 HB2 -1.22 0.06 0.34 -0.04 3.15 2.29 2k5nA14 PHE 11 HB3 -0.61 -0.10 0.19 -0.04 3.06 2.50 2k5nA14 PHE 11 HD2 -0.55 0.05 -0.04 -0.04 7.28 6.70 2k5nA14 PHE 11 HE2 0.15 0.02 -0.06 -0.04 7.38 7.45 2k5nA14 PHE 11 HZ 0.13 0.03 -0.04 -0.04 7.32 7.40 2k5nA14 LYS 12 H -0.47 0.42 0.02 -0.55 8.42 7.83 2k5nA14 LYS 12 HA -0.61 0.08 0.29 -0.75 4.32 3.33 2k5nA14 LYS 12 HB2 0.10 0.08 0.06 -0.04 1.87 2.06 2k5nA14 LYS 12 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 2k5nA14 LYS 12 HG2 0.10 -0.00 -0.07 -0.04 1.46 1.44 2k5nA14 LYS 12 HG3 0.46 0.02 0.01 -0.04 1.46 1.91 2k5nA14 LYS 12 HD2 0.29 0.05 0.01 -0.04 1.69 2.01 2k5nA14 LYS 12 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.70 2k5nA14 LYS 12 HE2 0.20 0.07 0.03 -0.04 2.99 3.25 2k5nA14 LYS 12 HE3 0.09 0.12 0.04 -0.04 2.99 3.19 2k5nA14 ASP 13 H -0.18 0.02 -0.16 -0.55 8.40 7.53 2k5nA14 ASP 13 HA -0.07 0.14 0.44 -0.75 4.63 4.39 2k5nA14 ASP 13 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 2k5nA14 ASP 13 HB3 -0.07 -0.09 0.06 -0.04 2.70 2.57 2k5nA14 LYS 14 H -0.25 -0.03 -0.31 -0.55 8.42 7.28 2k5nA14 LYS 14 HA -0.06 0.15 0.54 -0.75 4.32 4.19 2k5nA14 LYS 14 HB2 -0.58 -0.06 0.19 -0.04 1.87 1.38 2k5nA14 LYS 14 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2k5nA14 LYS 14 HG2 -0.19 0.01 0.01 -0.04 1.46 1.26 2k5nA14 LYS 14 HG3 -0.06 0.06 -0.02 -0.04 1.46 1.40 2k5nA14 LYS 14 HD2 -0.11 -0.14 -0.07 -0.04 1.69 1.33 2k5nA14 LYS 14 HD3 -0.22 -0.03 0.05 -0.04 1.68 1.44 2k5nA14 LYS 14 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2k5nA14 LYS 14 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 2k5nA14 GLY 15 H -0.51 0.71 0.20 -0.55 8.43 8.29 2k5nA14 GLY 15 HA2 -0.29 0.05 0.28 -0.51 4.01 3.55 2k5nA14 GLY 15 HA3 -0.10 0.21 0.97 -0.51 4.01 4.58 2k5nA14 PHE 16 H -0.69 0.13 0.22 -0.55 8.34 7.45 2k5nA14 PHE 16 HA -0.17 0.12 0.82 -0.75 4.62 4.64 2k5nA14 PHE 16 HB2 -0.64 0.20 0.27 -0.04 3.15 2.94 2k5nA14 PHE 16 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 2k5nA14 PHE 16 HD2 -0.29 0.04 -0.18 -0.04 7.28 6.81 2k5nA14 PHE 16 HE2 -0.15 0.02 -0.06 -0.04 7.38 7.15 2k5nA14 PHE 16 HZ -0.43 0.02 -0.03 -0.04 7.32 6.83 2k5nA14 GLY 17 H -0.08 0.68 0.31 -0.55 8.43 8.79 2k5nA14 GLY 17 HA2 -0.13 0.00 0.43 -0.51 4.01 3.81 2k5nA14 GLY 17 HA3 0.30 0.07 0.43 -0.51 4.01 4.30 2k5nA14 PHE 18 H 0.18 1.01 0.41 -0.55 8.34 9.39 2k5nA14 PHE 18 HA 0.31 0.43 1.09 -0.75 4.62 5.70 2k5nA14 PHE 18 HB2 0.13 -0.08 0.13 -0.04 3.15 3.29 2k5nA14 PHE 18 HB3 0.17 0.00 -0.01 -0.04 3.06 3.18 2k5nA14 PHE 18 HD2 0.25 0.02 -0.14 -0.04 7.28 7.37 2k5nA14 PHE 18 HE2 0.49 -0.00 -0.08 -0.04 7.38 7.74 2k5nA14 PHE 18 HZ 0.38 0.01 -0.07 -0.04 7.32 7.60 2k5nA14 ILE 19 H 0.35 0.36 0.23 -0.55 8.25 8.64 2k5nA14 ILE 19 HA -0.03 0.12 1.05 -0.75 4.18 4.57 2k5nA14 ILE 19 HB -1.01 -0.04 -0.08 -0.04 1.89 0.72 2k5nA14 ILE 19 HG12 -0.34 -0.02 -0.23 -0.04 1.49 0.86 2k5nA14 ILE 19 HG13 -0.61 -0.07 -0.51 -0.04 1.21 -0.02 2k5nA14 ILE 19 HG23 -0.08 0.03 -0.61 -0.04 0.93 0.23 2k5nA14 ILE 19 HD13 -1.11 0.01 -0.29 -0.04 0.88 -0.55 2k5nA14 LYS 20 H 0.05 0.61 0.25 -0.55 8.42 8.77 2k5nA14 LYS 20 HA 0.12 0.11 0.31 -0.75 4.32 4.10 2k5nA14 LYS 20 HB2 0.05 0.01 0.18 -0.04 1.87 2.07 2k5nA14 LYS 20 HB3 0.06 0.15 -0.07 -0.04 1.79 1.89 2k5nA14 LYS 20 HG2 0.06 -0.10 -0.03 -0.04 1.46 1.36 2k5nA14 LYS 20 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 2k5nA14 LYS 20 HD2 0.06 0.31 -0.07 -0.04 1.69 1.95 2k5nA14 LYS 20 HD3 0.09 -0.11 -0.45 -0.04 1.68 1.17 2k5nA14 LYS 20 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.90 2k5nA14 LYS 20 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.87 2k5nA14 ASP 21 H 0.15 0.74 0.31 -0.55 8.40 9.05 2k5nA14 ASP 21 HA 0.26 0.18 0.47 -0.75 4.63 4.79 2k5nA14 ASP 21 HB2 0.17 0.21 0.17 -0.04 2.71 3.22 2k5nA14 ASP 21 HB3 0.15 -0.54 0.21 -0.04 2.70 2.48 2k5nA14 GLU 22 H 0.12 0.21 0.27 -0.55 8.60 8.66 2k5nA14 GLU 22 HA 0.04 0.20 0.71 -0.75 4.29 4.49 2k5nA14 GLU 22 HB2 0.02 0.03 0.23 -0.04 2.09 2.34 2k5nA14 GLU 22 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 2k5nA14 GLU 22 HG2 0.01 0.03 0.09 -0.04 2.34 2.42 2k5nA14 GLU 22 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2k5nA14 ASN 23 H 0.09 -0.02 -0.08 -0.55 8.53 7.98 2k5nA14 ASN 23 HA 0.05 0.17 0.48 -0.75 4.76 4.71 2k5nA14 ASN 23 HB2 0.08 -0.05 0.02 -0.04 2.88 2.89 2k5nA14 ASN 23 HB3 0.06 0.04 0.07 -0.04 2.79 2.92 2k5nA14 ASN 23 HD21 0.12 -0.09 0.06 -0.04 7.03 7.09 2k5nA14 ASN 23 HD22 0.09 0.07 0.01 -0.04 7.74 7.86 2k5nA14 GLY 24 H 0.07 0.12 -0.66 -0.55 8.43 7.41 2k5nA14 GLY 24 HA2 0.04 0.08 0.19 -0.51 4.01 3.82 2k5nA14 GLY 24 HA3 0.04 0.20 0.68 -0.51 4.01 4.42 2k5nA14 ASP 25 H 0.07 0.03 -0.38 -0.55 8.40 7.58 2k5nA14 ASP 25 HA 0.06 0.26 0.82 -0.75 4.63 5.01 2k5nA14 ASP 25 HB2 0.05 0.05 -0.06 -0.04 2.71 2.71 2k5nA14 ASP 25 HB3 0.07 0.03 -0.03 -0.04 2.70 2.72 2k5nA14 ASN 26 H 0.09 0.17 0.13 -0.55 8.53 8.38 2k5nA14 ASN 26 HA 0.20 0.40 0.84 -0.75 4.76 5.45 2k5nA14 ASN 26 HB2 0.35 -0.03 -0.09 -0.04 2.88 3.07 2k5nA14 ASN 26 HB3 0.16 -0.02 -0.34 -0.04 2.79 2.56 2k5nA14 ASN 26 HD21 0.17 0.02 0.08 -0.04 7.03 7.25 2k5nA14 ASN 26 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2k5nA14 ARG 27 H 0.36 0.39 0.27 -0.55 8.46 8.93 2k5nA14 ARG 27 HA 0.16 0.20 0.80 -0.75 4.34 4.74 2k5nA14 ARG 27 HB2 -0.16 -0.04 -0.14 -0.04 1.90 1.51 2k5nA14 ARG 27 HB3 -0.22 -0.00 -0.31 -0.04 1.80 1.23 2k5nA14 ARG 27 HG2 0.04 -0.00 -0.21 -0.04 1.67 1.45 2k5nA14 ARG 27 HG3 0.12 -0.00 -0.12 -0.04 1.67 1.63 2k5nA14 ARG 27 HD2 -0.50 -0.03 -0.33 -0.04 3.22 2.33 2k5nA14 ARG 27 HD3 -0.15 0.20 -0.28 -0.04 3.22 2.95 2k5nA14 TYR 28 H 0.19 0.79 0.32 -0.55 8.29 9.03 2k5nA14 TYR 28 HA 0.14 0.19 0.91 -0.75 4.56 5.04 2k5nA14 TYR 28 HB2 0.16 -0.02 0.11 -0.04 3.06 3.28 2k5nA14 TYR 28 HB3 0.01 -0.01 0.20 -0.04 2.98 3.14 2k5nA14 TYR 28 HD2 0.06 -0.04 -0.07 -0.04 7.15 7.06 2k5nA14 TYR 28 HE2 -0.33 -0.03 -0.07 -0.04 6.85 6.37 2k5nA14 PHE 29 H 0.09 0.71 0.35 -0.55 8.34 8.94 2k5nA14 PHE 29 HA 0.01 0.18 0.84 -0.75 4.62 4.90 2k5nA14 PHE 29 HB2 0.09 -0.03 -0.17 -0.04 3.15 3.00 2k5nA14 PHE 29 HB3 0.08 -0.00 -0.13 -0.04 3.06 2.96 2k5nA14 PHE 29 HD2 -0.05 0.14 -0.18 -0.04 7.28 7.14 2k5nA14 PHE 29 HE2 -0.31 -0.01 -0.14 -0.04 7.38 6.87 2k5nA14 PHE 29 HZ -1.13 0.02 -0.26 -0.04 7.32 5.91 2k5nA14 HIS 30 H 0.27 0.26 0.13 -0.55 8.41 8.52 2k5nA14 HIS 30 HA 0.16 0.24 0.98 -0.75 4.63 5.26 2k5nA14 HIS 30 HB2 0.05 0.08 -0.24 -0.04 3.26 3.11 2k5nA14 HIS 30 HB3 0.11 -0.05 0.05 -0.04 3.20 3.27 2k5nA14 HIS 30 HD2 0.12 -0.01 -0.12 -0.04 6.97 6.92 2k5nA14 HIS 30 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 2k5nA14 VAL 31 H -0.13 1.00 0.34 -0.55 8.24 8.89 2k5nA14 VAL 31 HA 0.28 -0.01 0.24 -0.75 4.13 3.89 2k5nA14 VAL 31 HB 0.17 0.01 0.15 -0.04 2.12 2.40 2k5nA14 VAL 31 HG13 -0.27 0.05 0.12 -0.04 0.97 0.83 2k5nA14 VAL 31 HG23 0.10 0.01 -0.03 -0.04 0.95 0.98 2k5nA14 ILE 32 H -0.28 0.09 -0.32 -0.55 8.25 7.18 2k5nA14 ILE 32 HA 0.03 0.10 0.31 -0.75 4.18 3.87 2k5nA14 ILE 32 HB 0.09 0.00 0.09 -0.04 1.89 2.03 2k5nA14 ILE 32 HG12 0.08 -0.00 -0.07 -0.04 1.49 1.46 2k5nA14 ILE 32 HG13 0.06 0.03 0.12 -0.04 1.21 1.37 2k5nA14 ILE 32 HG23 0.33 -0.01 -0.09 -0.04 0.93 1.12 2k5nA14 ILE 32 HD13 0.09 -0.00 0.01 -0.04 0.88 0.93 2k5nA14 LYS 33 H 0.12 0.52 -0.21 -0.55 8.42 8.29 2k5nA14 LYS 33 HA 0.11 0.17 0.79 -0.75 4.32 4.64 2k5nA14 LYS 33 HB2 0.15 0.11 0.19 -0.04 1.87 2.27 2k5nA14 LYS 33 HB3 0.18 -0.23 0.35 -0.04 1.79 2.04 2k5nA14 LYS 33 HG2 0.15 -0.04 -0.07 -0.04 1.46 1.45 2k5nA14 LYS 33 HG3 0.11 0.01 0.01 -0.04 1.46 1.55 2k5nA14 LYS 33 HD2 0.08 -0.08 0.04 -0.04 1.69 1.68 2k5nA14 LYS 33 HD3 0.09 0.17 -0.16 -0.04 1.68 1.73 2k5nA14 LYS 33 HE2 0.06 -0.01 -0.09 -0.04 2.99 2.91 2k5nA14 LYS 33 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2k5nA14 VAL 34 H 0.09 0.53 -0.30 -0.55 8.24 8.00 2k5nA14 VAL 34 HA 0.07 0.10 0.95 -0.75 4.13 4.49 2k5nA14 VAL 34 HB 0.02 0.08 0.05 -0.04 2.12 2.23 2k5nA14 VAL 34 HG13 -0.14 -0.05 -0.30 -0.04 0.97 0.44 2k5nA14 VAL 34 HG23 0.06 0.02 -0.28 -0.04 0.95 0.72 2k5nA14 ALA 35 H 0.03 0.71 0.17 -0.55 8.40 8.77 2k5nA14 ALA 35 HA 0.03 0.10 0.40 -0.75 4.34 4.11 2k5nA14 ALA 35 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2k5nA14 ASN 36 H -0.03 0.13 -0.13 -0.55 8.53 7.95 2k5nA14 ASN 36 HA -0.02 0.25 0.84 -0.75 4.76 5.08 2k5nA14 ASN 36 HB2 -0.05 -0.08 0.11 -0.04 2.88 2.82 2k5nA14 ASN 36 HB3 -0.01 0.13 -0.04 -0.04 2.79 2.82 2k5nA14 ASN 36 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 2k5nA14 ASN 36 HD22 -0.03 0.18 0.10 -0.04 7.74 7.94 2k5nA14 PRO 37 HA -0.28 0.05 0.26 -0.51 4.44 3.97 2k5nA14 PRO 37 HB2 0.22 0.04 -0.04 -0.04 2.28 2.46 2k5nA14 PRO 37 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 2k5nA14 PRO 37 HG2 0.06 0.01 -0.00 -0.04 2.03 2.05 2k5nA14 PRO 37 HG3 0.06 0.18 0.03 -0.04 2.03 2.26 2k5nA14 PRO 37 HD2 0.01 0.14 0.01 -0.04 3.68 3.80 2k5nA14 PRO 37 HD3 0.00 0.41 -0.41 -0.04 3.65 3.62 2k5nA14 ASP 38 H -0.02 0.16 -0.29 -0.55 8.40 7.70 2k5nA14 ASP 38 HA 0.03 0.16 0.51 -0.75 4.63 4.58 2k5nA14 ASP 38 HB2 0.03 0.01 0.04 -0.04 2.71 2.74 2k5nA14 ASP 38 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 2k5nA14 LEU 39 H -0.12 0.19 -0.53 -0.55 8.37 7.37 2k5nA14 LEU 39 HA -0.25 0.17 0.54 -0.75 4.35 4.07 2k5nA14 LEU 39 HB2 -0.13 0.12 0.01 -0.04 1.64 1.60 2k5nA14 LEU 39 HB3 -0.17 -0.02 0.05 -0.04 1.64 1.46 2k5nA14 LEU 39 HG -0.08 -0.10 -0.10 -0.04 1.64 1.32 2k5nA14 LEU 39 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2k5nA14 LEU 39 HD23 -0.34 0.03 -0.16 -0.04 0.89 0.38 2k5nA14 ILE 40 H -0.22 0.15 -0.70 -0.55 8.25 6.93 2k5nA14 ILE 40 HA -0.30 -0.01 0.46 -0.75 4.18 3.58 2k5nA14 ILE 40 HB -0.71 0.22 0.08 -0.04 1.89 1.44 2k5nA14 ILE 40 HG12 -0.55 -0.03 -0.14 -0.04 1.49 0.73 2k5nA14 ILE 40 HG13 -0.47 0.04 -0.03 -0.04 1.21 0.72 2k5nA14 ILE 40 HG23 -0.97 -0.03 -0.25 -0.04 0.93 -0.35 2k5nA14 ILE 40 HD13 -1.44 -0.02 -0.14 -0.04 0.88 -0.76 2k5nA14 LYS 41 H -0.17 0.14 0.15 -0.55 8.42 7.98 2k5nA14 LYS 41 HA -0.06 0.21 0.82 -0.75 4.32 4.53 2k5nA14 LYS 41 HB2 -0.09 0.09 -0.06 -0.04 1.87 1.77 2k5nA14 LYS 41 HB3 -0.06 0.09 -0.00 -0.04 1.79 1.78 2k5nA14 LYS 41 HG2 -0.03 -0.18 0.15 -0.04 1.46 1.37 2k5nA14 LYS 41 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.44 2k5nA14 LYS 41 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2k5nA14 LYS 41 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 2k5nA14 LYS 41 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2k5nA14 LYS 41 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2k5nA14 LYS 42 H -0.03 0.14 0.15 -0.55 8.42 8.12 2k5nA14 LYS 42 HA -0.04 0.19 0.70 -0.75 4.32 4.42 2k5nA14 LYS 42 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2k5nA14 LYS 42 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 2k5nA14 LYS 42 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.45 2k5nA14 LYS 42 HG3 -0.02 0.08 0.10 -0.04 1.46 1.58 2k5nA14 LYS 42 HD2 -0.01 -0.01 -0.23 -0.04 1.69 1.40 2k5nA14 LYS 42 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2k5nA14 LYS 42 HE2 -0.01 0.17 0.02 -0.04 2.99 3.12 2k5nA14 LYS 42 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.91 2k5nA14 ASP 43 H -0.03 0.35 0.24 -0.55 8.40 8.41 2k5nA14 ASP 43 HA -0.02 0.04 0.34 -0.75 4.63 4.23 2k5nA14 ASP 43 HB2 -0.02 -0.05 -0.08 -0.04 2.71 2.53 2k5nA14 ASP 43 HB3 -0.02 0.21 0.02 -0.04 2.70 2.88 2k5nA14 ALA 44 H -0.06 0.08 -0.67 -0.55 8.40 7.20 2k5nA14 ALA 44 HA -0.05 0.15 0.63 -0.75 4.34 4.32 2k5nA14 ALA 44 HB3 -0.09 0.03 -0.06 -0.04 1.41 1.26 2k5nA14 ALA 45 H -0.05 0.20 0.24 -0.55 8.40 8.25 2k5nA14 ALA 45 HA -0.04 0.18 1.03 -0.75 4.34 4.75 2k5nA14 ALA 45 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2k5nA14 VAL 46 H -0.01 0.79 0.41 -0.55 8.24 8.88 2k5nA14 VAL 46 HA -0.04 0.18 0.99 -0.75 4.13 4.51 2k5nA14 VAL 46 HB 0.10 0.02 -0.20 -0.04 2.12 2.00 2k5nA14 VAL 46 HG13 -0.14 -0.03 -0.35 -0.04 0.97 0.41 2k5nA14 VAL 46 HG23 0.15 0.00 -0.28 -0.04 0.95 0.78 2k5nA14 THR 47 H 0.01 0.71 0.29 -0.55 8.28 8.74 2k5nA14 THR 47 HA -0.34 0.27 1.04 -0.75 4.39 4.61 2k5nA14 THR 47 HB -0.11 0.03 0.06 -0.04 4.32 4.26 2k5nA14 THR 47 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 2k5nA14 PHE 48 H -0.58 0.58 0.34 -0.55 8.34 8.13 2k5nA14 PHE 48 HA -0.04 0.26 0.60 -0.75 4.62 4.69 2k5nA14 PHE 48 HB2 -0.02 0.09 -0.04 -0.04 3.15 3.14 2k5nA14 PHE 48 HB3 0.10 -0.06 -0.34 -0.04 3.06 2.71 2k5nA14 PHE 48 HD2 0.06 0.02 -0.63 -0.04 7.28 6.69 2k5nA14 PHE 48 HE2 0.09 -0.05 -0.33 -0.04 7.38 7.05 2k5nA14 PHE 48 HZ 0.16 -0.02 -0.47 -0.04 7.32 6.95 2k5nA14 GLU 49 H -0.06 0.67 0.28 -0.55 8.60 8.94 2k5nA14 GLU 49 HA -0.07 0.14 0.94 -0.75 4.29 4.55 2k5nA14 GLU 49 HB2 -1.17 -0.06 0.08 -0.04 2.09 0.89 2k5nA14 GLU 49 HB3 -0.41 0.08 0.04 -0.04 1.99 1.65 2k5nA14 GLU 49 HG2 -0.17 0.00 -0.04 -0.04 2.34 2.09 2k5nA14 GLU 49 HG3 -0.24 -0.02 -0.01 -0.04 2.34 2.02 2k5nA14 PRO 50 HA 0.10 0.12 0.67 -0.51 4.44 4.82 2k5nA14 PRO 50 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 2k5nA14 PRO 50 HB3 0.14 -0.00 0.04 -0.04 2.02 2.15 2k5nA14 PRO 50 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 2k5nA14 PRO 50 HG3 0.05 0.07 -0.01 -0.04 2.03 2.09 2k5nA14 PRO 50 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2k5nA14 PRO 50 HD3 -0.00 0.14 0.29 -0.04 3.65 4.04 2k5nA14 THR 51 H 0.04 0.54 0.40 -0.55 8.28 8.70 2k5nA14 THR 51 HA 0.09 0.10 0.52 -0.75 4.39 4.35 2k5nA14 THR 51 HB 0.38 0.11 -0.28 -0.04 4.32 4.50 2k5nA14 THR 51 HG23 0.18 -0.02 -0.39 -0.04 1.22 0.96 2k5nA14 THR 52 H 0.05 0.27 0.17 -0.55 8.28 8.22 2k5nA14 THR 52 HA 0.02 0.16 0.94 -0.75 4.39 4.76 2k5nA14 THR 52 HB 0.01 -0.07 0.02 -0.04 4.32 4.24 2k5nA14 THR 52 HG23 0.02 0.01 -0.11 -0.04 1.22 1.11 2k5nA14 ASN 53 H -0.01 0.51 0.16 -0.55 8.53 8.65 2k5nA14 ASN 53 HA -0.02 0.24 0.78 -0.75 4.76 5.01 2k5nA14 ASN 53 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.88 2k5nA14 ASN 53 HB3 -0.04 0.03 0.21 -0.04 2.79 2.94 2k5nA14 ASN 53 HD21 -0.02 0.09 -0.11 -0.04 7.03 6.95 2k5nA14 ASN 53 HD22 -0.02 0.01 -0.16 -0.04 7.74 7.54 2k5nA14 ASN 54 H -0.01 0.11 -0.61 -0.55 8.53 7.47 2k5nA14 ASN 54 HA -0.01 0.04 0.28 -0.75 4.76 4.32 2k5nA14 ASN 54 HB2 -0.02 -0.00 -0.13 -0.04 2.88 2.69 2k5nA14 ASN 54 HB3 -0.03 0.19 0.20 -0.04 2.79 3.11 2k5nA14 ASN 54 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2k5nA14 ASN 54 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2k5nA14 LYS 55 H -0.04 0.70 -0.52 -0.55 8.42 8.00 2k5nA14 LYS 55 HA -0.05 0.10 0.49 -0.75 4.32 4.11 2k5nA14 LYS 55 HB2 -0.10 -0.01 0.05 -0.04 1.87 1.77 2k5nA14 LYS 55 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 2k5nA14 LYS 55 HG2 -0.10 -0.01 0.03 -0.04 1.46 1.34 2k5nA14 LYS 55 HG3 -0.07 -0.00 0.05 -0.04 1.46 1.40 2k5nA14 LYS 55 HD2 -0.05 -0.09 0.04 -0.04 1.69 1.55 2k5nA14 LYS 55 HD3 -0.06 0.15 0.15 -0.04 1.68 1.87 2k5nA14 LYS 55 HE2 -0.04 0.01 0.03 -0.04 2.99 2.94 2k5nA14 LYS 55 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.89 2k5nA14 GLY 56 H -0.03 0.03 -0.28 -0.55 8.43 7.59 2k5nA14 GLY 56 HA2 0.00 0.14 0.32 -0.51 4.01 3.97 2k5nA14 GLY 56 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 2k5nA14 LEU 57 H 0.05 0.18 0.18 -0.55 8.37 8.23 2k5nA14 LEU 57 HA 0.02 0.13 0.77 -0.75 4.35 4.51 2k5nA14 LEU 57 HB2 0.08 0.03 0.17 -0.04 1.64 1.87 2k5nA14 LEU 57 HB3 0.04 0.06 0.09 -0.04 1.64 1.78 2k5nA14 LEU 57 HG 0.05 -0.03 0.09 -0.04 1.64 1.71 2k5nA14 LEU 57 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 2k5nA14 LEU 57 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 2k5nA14 SER 58 H -0.02 0.65 0.44 -0.55 8.46 8.99 2k5nA14 SER 58 HA -0.20 0.05 0.70 -0.75 4.49 4.29 2k5nA14 SER 58 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 2k5nA14 SER 58 HB3 0.03 0.12 -0.01 -0.04 3.93 4.03 2k5nA14 ALA 59 H -0.51 0.31 0.14 -0.55 8.40 7.79 2k5nA14 ALA 59 HA -0.15 0.25 0.81 -0.75 4.34 4.49 2k5nA14 ALA 59 HB3 -0.92 -0.01 -0.12 -0.04 1.41 0.32 2k5nA14 TYR 60 H -0.22 0.44 0.22 -0.55 8.29 8.19 2k5nA14 TYR 60 HA 0.01 0.23 0.91 -0.75 4.56 4.95 2k5nA14 TYR 60 HB2 0.03 -0.05 0.19 -0.04 3.06 3.20 2k5nA14 TYR 60 HB3 0.00 0.02 -0.06 -0.04 2.98 2.90 2k5nA14 TYR 60 HD2 0.02 -0.03 -0.17 -0.04 7.15 6.93 2k5nA14 TYR 60 HE2 0.02 0.03 -0.13 -0.04 6.85 6.74 2k5nA14 ALA 61 H 0.25 0.22 0.26 -0.55 8.40 8.58 2k5nA14 ALA 61 HA 0.12 0.06 0.32 -0.75 4.34 4.08 2k5nA14 ALA 61 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2k5nA14 VAL 62 H 0.13 0.47 -0.01 -0.55 8.24 8.28 2k5nA14 VAL 62 HA 0.23 0.24 0.33 -0.75 4.13 4.18 2k5nA14 VAL 62 HB 0.12 -0.12 0.06 -0.04 2.12 2.14 2k5nA14 VAL 62 HG13 0.16 -0.02 -0.33 -0.04 0.97 0.74 2k5nA14 VAL 62 HG23 0.27 -0.00 -0.27 -0.04 0.95 0.90 2k5nA14 LYS 63 H 0.08 0.94 0.47 -0.55 8.42 9.35 2k5nA14 LYS 63 HA -0.00 -0.03 1.00 -0.75 4.32 4.53 2k5nA14 LYS 63 HB2 0.01 0.06 0.22 -0.04 1.87 2.11 2k5nA14 LYS 63 HB3 -0.01 0.09 0.05 -0.04 1.79 1.88 2k5nA14 LYS 63 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 2k5nA14 LYS 63 HG3 0.03 0.10 -0.25 -0.04 1.46 1.31 2k5nA14 LYS 63 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2k5nA14 LYS 63 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2k5nA14 LYS 63 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2k5nA14 LYS 63 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2k5nA14 VAL 64 H -0.06 0.07 0.07 -0.55 8.24 7.76 2k5nA14 VAL 64 HA -0.07 0.06 0.60 -0.75 4.13 3.96 2k5nA14 VAL 64 HB -0.11 0.00 -0.07 -0.04 2.12 1.90 2k5nA14 VAL 64 HG13 -0.13 0.06 -0.20 -0.04 0.97 0.67 2k5nA14 VAL 64 HG23 -0.21 -0.03 -0.20 -0.04 0.95 0.47 2k5nA14 VAL 65 H -0.06 0.58 0.25 -0.55 8.24 8.45 2k5nA14 VAL 65 HA -0.03 0.21 0.87 -0.75 4.13 4.43 2k5nA14 VAL 65 HB -0.04 -0.04 0.21 -0.04 2.12 2.20 2k5nA14 VAL 65 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 2k5nA14 VAL 65 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 2k5nA14 PRO 66 HA -0.05 0.03 0.53 -0.51 4.44 4.44 2k5nA14 PRO 66 HB2 -0.02 -0.02 -0.21 -0.04 2.28 2.00 2k5nA14 PRO 66 HB3 -0.08 0.06 -0.04 -0.04 2.02 1.92 2k5nA14 PRO 66 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.96 2k5nA14 PRO 66 HG3 -0.07 0.01 -0.11 -0.04 2.03 1.82 2k5nA14 PRO 66 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 2k5nA14 PRO 66 HD3 -0.04 0.58 -0.15 -0.04 3.65 4.00 2k5nA14 LEU 67 H -0.02 0.12 0.12 -0.55 8.37 8.05 2k5nA14 LEU 67 HA -0.01 0.11 0.44 -0.75 4.35 4.14 2k5nA14 LEU 67 HB2 0.00 -0.10 0.22 -0.04 1.64 1.72 2k5nA14 LEU 67 HB3 -0.00 0.01 0.05 -0.04 1.64 1.67 2k5nA14 LEU 67 HG -0.02 0.02 0.12 -0.04 1.64 1.73 2k5nA14 LEU 67 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2k5nA14 LEU 67 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2k5nA14 GLU 68 H 0.02 0.17 0.05 -0.55 8.60 8.29 2k5nA14 GLU 68 HA 0.02 0.18 0.70 -0.75 4.29 4.43 2k5nA14 GLU 68 HB2 0.01 0.08 -0.14 -0.04 2.09 1.99 2k5nA14 GLU 68 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2k5nA14 GLU 68 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 2k5nA14 GLU 68 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2k5nA14 HIS 69 H 0.03 0.21 -0.12 -0.55 8.41 7.98 2k5nA14 HIS 69 HA -0.02 0.16 0.56 -0.75 4.63 4.57 2k5nA14 HIS 69 HB2 -0.05 0.02 -0.22 -0.04 3.26 2.98 2k5nA14 HIS 69 HB3 -0.11 -0.00 0.05 -0.04 3.20 3.10 2k5nA14 HIS 69 HD2 -0.04 -0.05 -0.06 -0.04 6.97 6.78 2k5nA14 HIS 69 HE1 0.00 0.00 -0.03 -0.04 7.75 7.69 2k5nA14 HIS 70 H -0.01 0.12 -0.06 -0.55 8.41 7.92 2k5nA14 HIS 70 HA -0.19 0.01 0.41 -0.75 4.63 4.10 2k5nA14 HIS 70 HB2 -0.08 -0.01 0.08 -0.04 3.26 3.21 2k5nA14 HIS 70 HB3 -0.10 0.01 0.04 -0.04 3.20 3.11 2k5nA14 HIS 70 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.90 2k5nA14 HIS 70 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.55 2k5nA14 HIS 71 H -0.49 0.09 0.20 -0.55 8.41 7.66 2k5nA14 HIS 71 HA -0.11 0.08 0.39 -0.75 4.63 4.24 2k5nA14 HIS 71 HB2 -0.01 -0.04 0.15 -0.04 3.26 3.32 2k5nA14 HIS 71 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2k5nA14 HIS 71 HD2 0.09 -0.01 -0.02 -0.04 6.97 7.00 2k5nA14 HIS 71 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2k5nA14 HIS 72 H 0.04 0.18 0.14 -0.55 8.41 8.23 2k5nA14 HIS 72 HA 0.04 0.12 0.54 -0.75 4.63 4.57 2k5nA14 HIS 72 HB2 -0.06 0.02 0.19 -0.04 3.26 3.38 2k5nA14 HIS 72 HB3 -0.04 -0.02 0.22 -0.04 3.20 3.32 2k5nA14 HIS 72 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2k5nA14 HIS 72 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 2k5nA14 HIS 73 H 0.10 0.42 0.08 -0.55 8.41 8.47 2k5nA14 HIS 73 HA 0.07 0.19 0.80 -0.75 4.63 4.93 2k5nA14 HIS 73 HB2 0.00 0.03 0.10 -0.04 3.26 3.35 2k5nA14 HIS 73 HB3 0.03 -0.01 0.19 -0.04 3.20 3.37 2k5nA14 HIS 73 HD2 -0.01 0.05 -0.16 -0.04 6.97 6.81 2k5nA14 HIS 73 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 2k5nA14 HIS 74 H 0.20 0.24 -0.71 -0.55 8.41 7.59 2k5nA14 HIS 74 HA 0.07 0.17 0.36 -0.75 4.63 4.49 2k5nA14 HIS 74 HB2 0.05 0.11 -0.28 -0.04 3.26 3.09 2k5nA14 HIS 74 HB3 0.02 -0.02 -0.07 -0.04 3.20 3.08 2k5nA14 HIS 74 HD2 0.04 0.04 0.05 -0.04 6.97 7.05 2k5nA14 HIS 74 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72