============================================================================= 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 7.713 3.721 2.523 -99.200 -91.000 TRP6 10 1.020 6.570 4.087 0.492 -99.200 -91.000 PHE 11 1.000 12.637 -1.465 0.331 -99.200 -91.000 PHE 16 1.000 10.357 -0.860 -5.158 -99.200 -91.000 PHE 18 1.000 7.314 -5.986 -1.980 -99.200 -91.000 TYR 28 0.840 5.154 -3.180 -7.383 -99.200 -91.000 PHE 29 1.000 -0.416 -2.140 -1.850 -99.200 -91.000 HIS 30 0.900 5.542 3.106 -8.499 -99.200 -91.000 PHE 48 1.000 -4.822 -2.861 -0.152 -99.200 -91.000 TYR 60 0.840 -7.373 0.343 -8.617 -99.200 -91.000 HIS 69 0.900 -7.581 14.879 10.532 -99.200 -91.000 HIS 70 0.900 1.789 15.110 14.777 -99.200 -91.000 HIS 71 0.900 -1.554 21.532 17.046 -99.200 -91.000 HIS 72 0.900 -0.069 20.861 8.516 -99.200 -91.000 HIS 73 0.900 -8.330 22.156 10.944 -99.200 -91.000 HIS 74 0.900 -4.452 21.005 5.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA18 MET 1 HA -0.00 -0.10 0.21 -0.75 4.52 3.88 2k5nA18 MET 1 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 2k5nA18 MET 1 HB3 0.01 -0.02 0.05 -0.04 2.03 2.02 2k5nA18 MET 1 HG2 0.02 -0.02 0.04 -0.04 2.63 2.63 2k5nA18 MET 1 HG3 -0.01 0.01 -0.23 -0.04 2.56 2.29 2k5nA18 MET 1 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 2k5nA18 ALA 2 H -0.04 0.04 0.08 -0.55 8.40 7.95 2k5nA18 ALA 2 HA -0.10 0.20 0.56 -0.75 4.34 4.24 2k5nA18 ALA 2 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 2k5nA18 MET 3 H -0.24 0.94 0.55 -0.55 8.47 9.17 2k5nA18 MET 3 HA -0.17 0.14 0.95 -0.75 4.52 4.68 2k5nA18 MET 3 HB2 -0.34 0.04 0.06 -0.04 2.15 1.86 2k5nA18 MET 3 HB3 -0.19 -0.13 0.06 -0.04 2.03 1.72 2k5nA18 MET 3 HG2 -0.04 -0.04 -0.05 -0.04 2.63 2.45 2k5nA18 MET 3 HG3 -0.06 0.20 -0.31 -0.04 2.56 2.36 2k5nA18 MET 3 HE3 0.13 -0.04 -0.03 -0.04 2.10 2.12 2k5nA18 ASN 4 H -0.21 0.14 0.22 -0.55 8.53 8.13 2k5nA18 ASN 4 HA -0.37 0.38 1.25 -0.75 4.76 5.27 2k5nA18 ASN 4 HB2 -0.10 0.06 0.03 -0.04 2.88 2.84 2k5nA18 ASN 4 HB3 -0.14 0.01 -0.06 -0.04 2.79 2.56 2k5nA18 ASN 4 HD21 -0.10 0.03 0.05 -0.04 7.03 6.97 2k5nA18 ASN 4 HD22 -0.06 0.01 0.05 -0.04 7.74 7.70 2k5nA18 GLY 5 H -0.03 0.83 0.39 -0.55 8.43 9.08 2k5nA18 GLY 5 HA2 0.08 0.09 0.84 -0.51 4.01 4.52 2k5nA18 GLY 5 HA3 0.33 -0.03 0.05 -0.51 4.01 3.86 2k5nA18 THR 6 H 0.06 0.71 0.28 -0.55 8.28 8.79 2k5nA18 THR 6 HA -0.02 0.33 1.07 -0.75 4.39 5.01 2k5nA18 THR 6 HB 0.00 -0.05 0.02 -0.04 4.32 4.26 2k5nA18 THR 6 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.98 2k5nA18 ILE 7 H -0.08 0.70 0.20 -0.55 8.25 8.52 2k5nA18 ILE 7 HA -0.14 0.02 0.60 -0.75 4.18 3.91 2k5nA18 ILE 7 HB -0.15 -0.06 0.23 -0.04 1.89 1.86 2k5nA18 ILE 7 HG12 -0.27 -0.05 -0.17 -0.04 1.49 0.95 2k5nA18 ILE 7 HG13 -0.16 0.14 -0.07 -0.04 1.21 1.08 2k5nA18 ILE 7 HG23 -0.19 -0.00 -0.33 -0.04 0.93 0.37 2k5nA18 ILE 7 HD13 -0.31 0.04 -0.10 -0.04 0.88 0.46 2k5nA18 THR 8 H -0.00 0.33 0.37 -0.55 8.28 8.43 2k5nA18 THR 8 HA 0.00 0.16 0.96 -0.75 4.39 4.75 2k5nA18 THR 8 HB 0.04 0.00 0.04 -0.04 4.32 4.36 2k5nA18 THR 8 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 2k5nA18 THR 9 H 0.12 0.35 0.33 -0.55 8.28 8.53 2k5nA18 THR 9 HA -0.02 0.20 0.89 -0.75 4.39 4.70 2k5nA18 THR 9 HB 0.44 -0.06 0.21 -0.04 4.32 4.87 2k5nA18 THR 9 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 2k5nA18 TRP 10 H -0.25 0.29 0.18 -0.55 7.97 7.65 2k5nA18 TRP 10 HA -0.23 0.11 0.85 -0.75 4.62 4.59 2k5nA18 TRP 10 HB2 -0.15 0.04 -0.34 -0.04 3.23 2.74 2k5nA18 TRP 10 HB3 -0.18 0.02 -0.11 -0.04 3.23 2.92 2k5nA18 TRP 10 HD1 -0.11 -0.01 -0.19 -0.04 7.22 6.87 2k5nA18 TRP 10 HE1 -0.06 0.02 -0.15 -0.04 10.20 9.97 2k5nA18 TRP 10 HE3 -0.10 -0.03 -0.26 -0.04 7.59 7.16 2k5nA18 TRP 10 HZ2 -0.05 0.03 -0.10 -0.04 7.44 7.28 2k5nA18 TRP 10 HZ3 -0.05 -0.07 -0.38 -0.04 7.13 6.59 2k5nA18 TRP 10 HH2 -0.06 -0.01 -0.13 -0.04 7.19 6.95 2k5nA18 PHE 11 H -0.96 0.63 0.24 -0.55 8.34 7.70 2k5nA18 PHE 11 HA -0.55 0.15 0.95 -0.75 4.62 4.42 2k5nA18 PHE 11 HB2 -0.94 0.07 0.18 -0.04 3.15 2.42 2k5nA18 PHE 11 HB3 -0.54 -0.11 0.05 -0.04 3.06 2.42 2k5nA18 PHE 11 HD2 -0.32 0.02 -0.05 -0.04 7.28 6.89 2k5nA18 PHE 11 HE2 0.09 0.01 -0.06 -0.04 7.38 7.39 2k5nA18 PHE 11 HZ 0.08 0.02 -0.04 -0.04 7.32 7.33 2k5nA18 LYS 12 H -0.43 0.23 0.09 -0.55 8.42 7.75 2k5nA18 LYS 12 HA -0.46 0.14 0.35 -0.75 4.32 3.59 2k5nA18 LYS 12 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 2k5nA18 LYS 12 HB3 -0.08 -0.08 0.18 -0.04 1.79 1.77 2k5nA18 LYS 12 HG2 0.16 0.04 0.01 -0.04 1.46 1.63 2k5nA18 LYS 12 HG3 0.06 0.04 0.00 -0.04 1.46 1.52 2k5nA18 LYS 12 HD2 -0.05 0.01 -0.54 -0.04 1.69 1.07 2k5nA18 LYS 12 HD3 0.03 0.02 -0.13 -0.04 1.68 1.56 2k5nA18 LYS 12 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2k5nA18 LYS 12 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 2k5nA18 ASP 13 H -0.16 0.10 0.04 -0.55 8.40 7.83 2k5nA18 ASP 13 HA -0.08 0.15 0.24 -0.75 4.63 4.18 2k5nA18 ASP 13 HB2 -0.09 -0.02 0.04 -0.04 2.71 2.60 2k5nA18 ASP 13 HB3 -0.06 0.07 0.08 -0.04 2.70 2.75 2k5nA18 LYS 14 H -0.30 -0.10 -0.57 -0.55 8.42 6.90 2k5nA18 LYS 14 HA -0.13 0.17 0.70 -0.75 4.32 4.30 2k5nA18 LYS 14 HB2 -0.75 -0.03 0.05 -0.04 1.87 1.09 2k5nA18 LYS 14 HB3 -1.10 0.03 -0.00 -0.04 1.79 0.67 2k5nA18 LYS 14 HG2 -0.30 -0.07 -0.08 -0.04 1.46 0.97 2k5nA18 LYS 14 HG3 -0.73 -0.00 -0.02 -0.04 1.46 0.67 2k5nA18 LYS 14 HD2 -0.18 0.00 -0.02 -0.04 1.69 1.44 2k5nA18 LYS 14 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2k5nA18 LYS 14 HE2 0.01 0.05 0.12 -0.04 2.99 3.13 2k5nA18 LYS 14 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.82 2k5nA18 GLY 15 H -0.47 0.37 -0.11 -0.55 8.43 7.67 2k5nA18 GLY 15 HA2 -0.22 0.08 0.39 -0.51 4.01 3.75 2k5nA18 GLY 15 HA3 -0.02 0.10 0.53 -0.51 4.01 4.11 2k5nA18 PHE 16 H -0.65 0.19 0.02 -0.55 8.34 7.35 2k5nA18 PHE 16 HA 0.06 0.02 0.76 -0.75 4.62 4.70 2k5nA18 PHE 16 HB2 -0.02 0.24 0.32 -0.04 3.15 3.64 2k5nA18 PHE 16 HB3 0.30 0.01 -0.04 -0.04 3.06 3.29 2k5nA18 PHE 16 HD2 0.00 0.11 -0.24 -0.04 7.28 7.11 2k5nA18 PHE 16 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 2k5nA18 PHE 16 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.09 2k5nA18 GLY 17 H 0.14 0.68 0.29 -0.55 8.43 8.99 2k5nA18 GLY 17 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2k5nA18 GLY 17 HA3 0.24 0.09 0.41 -0.51 4.01 4.23 2k5nA18 PHE 18 H 0.17 0.85 0.33 -0.55 8.34 9.13 2k5nA18 PHE 18 HA 0.27 0.29 1.09 -0.75 4.62 5.52 2k5nA18 PHE 18 HB2 0.13 -0.11 0.16 -0.04 3.15 3.29 2k5nA18 PHE 18 HB3 0.15 0.03 -0.01 -0.04 3.06 3.19 2k5nA18 PHE 18 HD2 0.24 0.02 -0.13 -0.04 7.28 7.37 2k5nA18 PHE 18 HE2 0.31 0.00 -0.08 -0.04 7.38 7.57 2k5nA18 PHE 18 HZ 0.20 0.01 -0.07 -0.04 7.32 7.43 2k5nA18 ILE 19 H 0.25 0.51 0.22 -0.55 8.25 8.67 2k5nA18 ILE 19 HA -0.10 0.14 1.07 -0.75 4.18 4.53 2k5nA18 ILE 19 HB -2.09 0.01 -0.08 -0.04 1.89 -0.31 2k5nA18 ILE 19 HG12 -0.37 -0.03 -0.20 -0.04 1.49 0.86 2k5nA18 ILE 19 HG13 -0.60 -0.09 -0.46 -0.04 1.21 0.01 2k5nA18 ILE 19 HG23 -0.21 0.03 -0.55 -0.04 0.93 0.16 2k5nA18 ILE 19 HD13 -0.89 0.01 -0.27 -0.04 0.88 -0.31 2k5nA18 LYS 20 H 0.03 0.49 0.27 -0.55 8.42 8.65 2k5nA18 LYS 20 HA 0.15 0.20 1.07 -0.75 4.32 4.99 2k5nA18 LYS 20 HB2 0.08 -0.08 -0.01 -0.04 1.87 1.82 2k5nA18 LYS 20 HB3 0.06 0.01 0.14 -0.04 1.79 1.96 2k5nA18 LYS 20 HG2 0.08 0.26 -0.24 -0.04 1.46 1.53 2k5nA18 LYS 20 HG3 0.09 -0.08 -0.37 -0.04 1.46 1.05 2k5nA18 LYS 20 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.57 2k5nA18 LYS 20 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.61 2k5nA18 LYS 20 HE2 0.05 0.11 -0.09 -0.04 2.99 3.01 2k5nA18 LYS 20 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.86 2k5nA18 ASP 21 H 0.23 0.32 0.21 -0.55 8.40 8.61 2k5nA18 ASP 21 HA 0.16 0.17 1.05 -0.75 4.63 5.25 2k5nA18 ASP 21 HB2 0.10 0.05 0.16 -0.04 2.71 2.98 2k5nA18 ASP 21 HB3 0.57 0.04 -0.18 -0.04 2.70 3.09 2k5nA18 GLU 22 H 0.05 0.38 0.24 -0.55 8.60 8.71 2k5nA18 GLU 22 HA 0.04 0.22 0.65 -0.75 4.29 4.45 2k5nA18 GLU 22 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2k5nA18 GLU 22 HB3 0.02 0.03 0.16 -0.04 1.99 2.15 2k5nA18 GLU 22 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 2k5nA18 GLU 22 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 2k5nA18 ASN 23 H 0.07 -0.10 -0.30 -0.55 8.53 7.65 2k5nA18 ASN 23 HA 0.03 0.25 0.89 -0.75 4.76 5.17 2k5nA18 ASN 23 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 2k5nA18 ASN 23 HB3 0.05 -0.09 0.09 -0.04 2.79 2.80 2k5nA18 ASN 23 HD21 0.06 -0.06 -0.22 -0.04 7.03 6.77 2k5nA18 ASN 23 HD22 0.04 0.01 -0.10 -0.04 7.74 7.65 2k5nA18 GLY 24 H 0.09 -0.11 -0.07 -0.55 8.43 7.79 2k5nA18 GLY 24 HA2 0.05 0.26 0.85 -0.51 4.01 4.67 2k5nA18 GLY 24 HA3 0.08 -0.02 0.30 -0.51 4.01 3.86 2k5nA18 ASP 25 H 0.12 0.14 0.14 -0.55 8.40 8.25 2k5nA18 ASP 25 HA 0.07 0.17 0.61 -0.75 4.63 4.73 2k5nA18 ASP 25 HB2 0.05 0.11 -0.48 -0.04 2.71 2.35 2k5nA18 ASP 25 HB3 0.07 0.06 -0.10 -0.04 2.70 2.69 2k5nA18 ASN 26 H 0.07 0.16 0.14 -0.55 8.53 8.34 2k5nA18 ASN 26 HA 0.14 0.09 0.71 -0.75 4.76 4.96 2k5nA18 ASN 26 HB2 0.05 0.01 0.07 -0.04 2.88 2.96 2k5nA18 ASN 26 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2k5nA18 ASN 26 HD21 0.09 0.00 -0.10 -0.04 7.03 6.97 2k5nA18 ASN 26 HD22 0.17 -0.05 -0.17 -0.04 7.74 7.65 2k5nA18 ARG 27 H 0.29 0.43 0.23 -0.55 8.46 8.86 2k5nA18 ARG 27 HA 0.17 0.23 0.89 -0.75 4.34 4.88 2k5nA18 ARG 27 HB2 0.20 0.06 -0.03 -0.04 1.90 2.08 2k5nA18 ARG 27 HB3 -0.12 -0.02 -0.24 -0.04 1.80 1.38 2k5nA18 ARG 27 HG2 0.07 -0.04 -0.31 -0.04 1.67 1.35 2k5nA18 ARG 27 HG3 0.13 -0.04 -0.57 -0.04 1.67 1.15 2k5nA18 ARG 27 HD2 0.21 -0.05 -0.14 -0.04 3.22 3.19 2k5nA18 ARG 27 HD3 0.01 0.09 -0.30 -0.04 3.22 2.98 2k5nA18 TYR 28 H 0.22 0.65 0.36 -0.55 8.29 8.97 2k5nA18 TYR 28 HA 0.26 0.11 0.78 -0.75 4.56 4.96 2k5nA18 TYR 28 HB2 0.18 -0.01 0.11 -0.04 3.06 3.30 2k5nA18 TYR 28 HB3 0.01 0.05 0.19 -0.04 2.98 3.19 2k5nA18 TYR 28 HD2 -0.13 -0.02 -0.02 -0.04 7.15 6.93 2k5nA18 TYR 28 HE2 -0.37 -0.04 -0.06 -0.04 6.85 6.35 2k5nA18 PHE 29 H -0.09 0.63 0.45 -0.55 8.34 8.77 2k5nA18 PHE 29 HA -0.27 0.24 0.97 -0.75 4.62 4.81 2k5nA18 PHE 29 HB2 -0.08 -0.03 -0.17 -0.04 3.15 2.83 2k5nA18 PHE 29 HB3 -0.08 -0.01 -0.11 -0.04 3.06 2.82 2k5nA18 PHE 29 HD2 -0.11 0.07 -0.20 -0.04 7.28 7.00 2k5nA18 PHE 29 HE2 -0.45 0.10 -0.16 -0.04 7.38 6.83 2k5nA18 PHE 29 HZ -2.25 0.00 -0.26 -0.04 7.32 4.78 2k5nA18 HIS 30 H 0.05 0.28 0.18 -0.55 8.41 8.38 2k5nA18 HIS 30 HA 0.05 0.19 1.03 -0.75 4.63 5.16 2k5nA18 HIS 30 HB2 -0.25 0.06 -0.17 -0.04 3.26 2.87 2k5nA18 HIS 30 HB3 -0.03 -0.05 0.08 -0.04 3.20 3.15 2k5nA18 HIS 30 HD2 0.24 0.05 -0.01 -0.04 6.97 7.19 2k5nA18 HIS 30 HE1 0.07 0.02 0.02 -0.04 7.75 7.82 2k5nA18 VAL 31 H -0.19 0.94 0.38 -0.55 8.24 8.81 2k5nA18 VAL 31 HA 0.16 0.01 0.22 -0.75 4.13 3.77 2k5nA18 VAL 31 HB 0.20 0.02 0.11 -0.04 2.12 2.41 2k5nA18 VAL 31 HG13 -0.20 0.05 0.09 -0.04 0.97 0.86 2k5nA18 VAL 31 HG23 0.15 0.00 -0.00 -0.04 0.95 1.06 2k5nA18 ILE 32 H -0.45 0.09 -0.28 -0.55 8.25 7.06 2k5nA18 ILE 32 HA -0.01 0.14 0.37 -0.75 4.18 3.93 2k5nA18 ILE 32 HB -0.03 -0.00 0.09 -0.04 1.89 1.91 2k5nA18 ILE 32 HG12 0.07 0.01 -0.02 -0.04 1.49 1.50 2k5nA18 ILE 32 HG13 0.03 0.04 0.12 -0.04 1.21 1.36 2k5nA18 ILE 32 HG23 0.24 -0.01 -0.10 -0.04 0.93 1.02 2k5nA18 ILE 32 HD13 0.08 -0.00 0.01 -0.04 0.88 0.92 2k5nA18 LYS 33 H 0.04 0.35 -0.31 -0.55 8.42 7.94 2k5nA18 LYS 33 HA 0.10 0.08 0.52 -0.75 4.32 4.27 2k5nA18 LYS 33 HB2 0.08 0.08 0.23 -0.04 1.87 2.22 2k5nA18 LYS 33 HB3 0.09 -0.07 0.08 -0.04 1.79 1.85 2k5nA18 LYS 33 HG2 0.05 0.18 0.17 -0.04 1.46 1.82 2k5nA18 LYS 33 HG3 0.16 -0.21 0.23 -0.04 1.46 1.60 2k5nA18 LYS 33 HD2 0.10 0.05 -0.09 -0.04 1.69 1.72 2k5nA18 LYS 33 HD3 0.13 -0.04 -0.02 -0.04 1.68 1.70 2k5nA18 LYS 33 HE2 0.05 0.03 -0.03 -0.04 2.99 2.99 2k5nA18 LYS 33 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.99 2k5nA18 VAL 34 H 0.04 0.34 -0.45 -0.55 8.24 7.62 2k5nA18 VAL 34 HA 0.05 0.07 0.69 -0.75 4.13 4.18 2k5nA18 VAL 34 HB 0.01 0.13 0.01 -0.04 2.12 2.23 2k5nA18 VAL 34 HG13 -0.05 -0.04 -0.25 -0.04 0.97 0.59 2k5nA18 VAL 34 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 2k5nA18 ALA 35 H 0.02 0.69 0.25 -0.55 8.40 8.81 2k5nA18 ALA 35 HA 0.02 0.15 0.59 -0.75 4.34 4.35 2k5nA18 ALA 35 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2k5nA18 ASN 36 H -0.02 0.12 -0.00 -0.55 8.53 8.09 2k5nA18 ASN 36 HA -0.01 0.26 0.92 -0.75 4.76 5.18 2k5nA18 ASN 36 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.84 2k5nA18 ASN 36 HB3 -0.01 0.11 -0.03 -0.04 2.79 2.81 2k5nA18 ASN 36 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2k5nA18 ASN 36 HD22 -0.04 0.25 0.11 -0.04 7.74 8.02 2k5nA18 PRO 37 HA -0.11 0.08 0.34 -0.51 4.44 4.25 2k5nA18 PRO 37 HB2 0.02 0.04 -0.08 -0.04 2.28 2.21 2k5nA18 PRO 37 HB3 0.02 0.05 0.04 -0.04 2.02 2.08 2k5nA18 PRO 37 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2k5nA18 PRO 37 HG3 0.01 0.23 -0.08 -0.04 2.03 2.15 2k5nA18 PRO 37 HD2 0.00 0.02 0.13 -0.04 3.68 3.79 2k5nA18 PRO 37 HD3 -0.00 0.39 -0.39 -0.04 3.65 3.61 2k5nA18 ASP 38 H -0.01 0.19 -0.08 -0.55 8.40 7.94 2k5nA18 ASP 38 HA -0.01 0.11 0.39 -0.75 4.63 4.36 2k5nA18 ASP 38 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2k5nA18 ASP 38 HB3 0.01 -0.00 0.01 -0.04 2.70 2.67 2k5nA18 LEU 39 H -0.05 0.10 -0.66 -0.55 8.37 7.21 2k5nA18 LEU 39 HA -0.06 0.16 0.52 -0.75 4.35 4.22 2k5nA18 LEU 39 HB2 -0.05 0.09 -0.03 -0.04 1.64 1.60 2k5nA18 LEU 39 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.58 2k5nA18 LEU 39 HG 0.01 -0.10 -0.13 -0.04 1.64 1.38 2k5nA18 LEU 39 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2k5nA18 LEU 39 HD23 0.02 0.02 -0.10 -0.04 0.89 0.80 2k5nA18 ILE 40 H -0.15 0.30 -0.61 -0.55 8.25 7.25 2k5nA18 ILE 40 HA -0.26 -0.00 0.48 -0.75 4.18 3.64 2k5nA18 ILE 40 HB -0.40 0.26 0.15 -0.04 1.89 1.87 2k5nA18 ILE 40 HG12 -0.33 -0.04 -0.08 -0.04 1.49 1.00 2k5nA18 ILE 40 HG13 -0.22 0.07 0.09 -0.04 1.21 1.11 2k5nA18 ILE 40 HG23 -1.11 -0.04 -0.27 -0.04 0.93 -0.53 2k5nA18 ILE 40 HD13 -0.44 -0.03 -0.09 -0.04 0.88 0.28 2k5nA18 LYS 41 H -0.24 0.23 0.20 -0.55 8.42 8.06 2k5nA18 LYS 41 HA -0.22 0.11 0.45 -0.75 4.32 3.90 2k5nA18 LYS 41 HB2 -0.10 -0.03 0.11 -0.04 1.87 1.81 2k5nA18 LYS 41 HB3 -0.12 0.10 -0.06 -0.04 1.79 1.67 2k5nA18 LYS 41 HG2 -0.12 0.10 -0.07 -0.04 1.46 1.32 2k5nA18 LYS 41 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.14 2k5nA18 LYS 41 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.50 2k5nA18 LYS 41 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2k5nA18 LYS 41 HE2 -0.10 0.02 -0.07 -0.04 2.99 2.80 2k5nA18 LYS 41 HE3 -0.10 0.04 -0.08 -0.04 2.99 2.82 2k5nA18 LYS 42 H -0.10 0.13 0.12 -0.55 8.42 8.01 2k5nA18 LYS 42 HA -0.12 0.10 0.50 -0.75 4.32 4.05 2k5nA18 LYS 42 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 2k5nA18 LYS 42 HB3 -0.03 0.08 0.03 -0.04 1.79 1.82 2k5nA18 LYS 42 HG2 -0.01 0.11 -0.13 -0.04 1.46 1.38 2k5nA18 LYS 42 HG3 -0.00 -0.09 -0.12 -0.04 1.46 1.21 2k5nA18 LYS 42 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 2k5nA18 LYS 42 HD3 -0.00 0.06 0.07 -0.04 1.68 1.76 2k5nA18 LYS 42 HE2 0.01 0.15 0.11 -0.04 2.99 3.22 2k5nA18 LYS 42 HE3 0.11 -0.05 0.03 -0.04 2.99 3.04 2k5nA18 ASP 43 H -0.06 0.65 0.34 -0.55 8.40 8.78 2k5nA18 ASP 43 HA -0.04 0.04 0.37 -0.75 4.63 4.26 2k5nA18 ASP 43 HB2 -0.03 -0.06 -0.10 -0.04 2.71 2.48 2k5nA18 ASP 43 HB3 -0.04 0.21 0.18 -0.04 2.70 3.01 2k5nA18 ALA 44 H -0.09 0.10 -0.55 -0.55 8.40 7.31 2k5nA18 ALA 44 HA -0.06 0.12 0.59 -0.75 4.34 4.24 2k5nA18 ALA 44 HB3 -0.11 0.03 0.01 -0.04 1.41 1.30 2k5nA18 ALA 45 H -0.06 0.18 0.23 -0.55 8.40 8.21 2k5nA18 ALA 45 HA -0.03 0.26 0.99 -0.75 4.34 4.80 2k5nA18 ALA 45 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2k5nA18 VAL 46 H -0.00 0.78 0.40 -0.55 8.24 8.87 2k5nA18 VAL 46 HA -0.02 0.15 1.00 -0.75 4.13 4.51 2k5nA18 VAL 46 HB 0.06 0.05 -0.23 -0.04 2.12 1.97 2k5nA18 VAL 46 HG13 -0.10 -0.04 -0.33 -0.04 0.97 0.46 2k5nA18 VAL 46 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.70 2k5nA18 THR 47 H 0.01 0.89 0.33 -0.55 8.28 8.97 2k5nA18 THR 47 HA -0.30 0.30 1.21 -0.75 4.39 4.85 2k5nA18 THR 47 HB -0.12 0.01 0.01 -0.04 4.32 4.18 2k5nA18 THR 47 HG23 -0.10 -0.03 -0.19 -0.04 1.22 0.86 2k5nA18 PHE 48 H -0.62 0.83 0.43 -0.55 8.34 8.43 2k5nA18 PHE 48 HA -0.07 0.35 0.78 -0.75 4.62 4.93 2k5nA18 PHE 48 HB2 0.05 0.10 -0.03 -0.04 3.15 3.23 2k5nA18 PHE 48 HB3 0.16 -0.09 -0.35 -0.04 3.06 2.75 2k5nA18 PHE 48 HD2 0.08 0.00 -0.54 -0.04 7.28 6.79 2k5nA18 PHE 48 HE2 0.07 -0.05 -0.28 -0.04 7.38 7.08 2k5nA18 PHE 48 HZ 0.15 -0.10 -0.36 -0.04 7.32 6.97 2k5nA18 GLU 49 H -0.07 0.59 0.26 -0.55 8.60 8.84 2k5nA18 GLU 49 HA 0.03 0.36 1.05 -0.75 4.29 4.97 2k5nA18 GLU 49 HB2 -0.72 -0.12 0.02 -0.04 2.09 1.23 2k5nA18 GLU 49 HB3 0.02 0.13 0.04 -0.04 1.99 2.15 2k5nA18 GLU 49 HG2 -0.08 0.22 -0.37 -0.04 2.34 2.07 2k5nA18 GLU 49 HG3 -0.20 -0.09 -0.21 -0.04 2.34 1.79 2k5nA18 PRO 50 HA 0.14 0.11 0.64 -0.51 4.44 4.83 2k5nA18 PRO 50 HB2 0.10 0.01 0.00 -0.04 2.28 2.35 2k5nA18 PRO 50 HB3 0.15 -0.04 0.10 -0.04 2.02 2.18 2k5nA18 PRO 50 HG2 0.10 0.03 0.11 -0.04 2.03 2.23 2k5nA18 PRO 50 HG3 0.09 0.01 0.08 -0.04 2.03 2.17 2k5nA18 PRO 50 HD2 0.09 0.25 0.30 -0.04 3.68 4.27 2k5nA18 PRO 50 HD3 0.10 0.14 0.24 -0.04 3.65 4.10 2k5nA18 THR 51 H 0.08 0.80 0.38 -0.55 8.28 8.99 2k5nA18 THR 51 HA 0.06 0.10 0.51 -0.75 4.39 4.31 2k5nA18 THR 51 HB 0.07 0.09 -0.17 -0.04 4.32 4.26 2k5nA18 THR 51 HG23 0.03 -0.03 -0.36 -0.04 1.22 0.82 2k5nA18 THR 52 H 0.00 0.14 0.14 -0.55 8.28 8.01 2k5nA18 THR 52 HA 0.02 0.10 0.79 -0.75 4.39 4.54 2k5nA18 THR 52 HB -0.00 -0.01 0.00 -0.04 4.32 4.27 2k5nA18 THR 52 HG23 0.01 0.05 0.08 -0.04 1.22 1.31 2k5nA18 ASN 53 H 0.01 0.48 0.37 -0.55 8.53 8.84 2k5nA18 ASN 53 HA -0.01 0.18 0.84 -0.75 4.76 5.01 2k5nA18 ASN 53 HB2 0.03 0.04 -0.26 -0.04 2.88 2.65 2k5nA18 ASN 53 HB3 -0.01 -0.04 -0.18 -0.04 2.79 2.52 2k5nA18 ASN 53 HD21 0.03 0.09 -0.07 -0.04 7.03 7.04 2k5nA18 ASN 53 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2k5nA18 ASN 54 H -0.04 0.16 0.14 -0.55 8.53 8.25 2k5nA18 ASN 54 HA -0.02 0.15 0.47 -0.75 4.76 4.60 2k5nA18 ASN 54 HB2 -0.03 0.02 0.12 -0.04 2.88 2.94 2k5nA18 ASN 54 HB3 -0.05 -0.02 0.10 -0.04 2.79 2.78 2k5nA18 ASN 54 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 2k5nA18 ASN 54 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 2k5nA18 LYS 55 H -0.06 0.01 -0.14 -0.55 8.42 7.68 2k5nA18 LYS 55 HA -0.04 0.22 0.66 -0.75 4.32 4.41 2k5nA18 LYS 55 HB2 -0.09 0.03 0.13 -0.04 1.87 1.90 2k5nA18 LYS 55 HB3 -0.08 0.00 0.00 -0.04 1.79 1.67 2k5nA18 LYS 55 HG2 -0.13 -0.12 0.02 -0.04 1.46 1.19 2k5nA18 LYS 55 HG3 -0.17 0.04 -0.18 -0.04 1.46 1.11 2k5nA18 LYS 55 HD2 -0.22 0.02 -0.03 -0.04 1.69 1.42 2k5nA18 LYS 55 HD3 -0.16 0.01 -0.01 -0.04 1.68 1.47 2k5nA18 LYS 55 HE2 -0.27 -0.03 -0.03 -0.04 2.99 2.62 2k5nA18 LYS 55 HE3 -0.61 0.01 -0.06 -0.04 2.99 2.29 2k5nA18 GLY 56 H -0.02 0.21 -0.47 -0.55 8.43 7.61 2k5nA18 GLY 56 HA2 0.00 0.07 0.22 -0.51 4.01 3.80 2k5nA18 GLY 56 HA3 0.01 0.11 0.62 -0.51 4.01 4.23 2k5nA18 LEU 57 H 0.05 0.18 0.21 -0.55 8.37 8.26 2k5nA18 LEU 57 HA 0.03 0.15 1.00 -0.75 4.35 4.77 2k5nA18 LEU 57 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 2k5nA18 LEU 57 HB3 0.05 0.05 0.06 -0.04 1.64 1.77 2k5nA18 LEU 57 HG 0.04 -0.05 -0.04 -0.04 1.64 1.55 2k5nA18 LEU 57 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2k5nA18 LEU 57 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 2k5nA18 SER 58 H 0.02 0.48 0.39 -0.55 8.46 8.80 2k5nA18 SER 58 HA -0.08 0.07 0.93 -0.75 4.49 4.66 2k5nA18 SER 58 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 2k5nA18 SER 58 HB3 0.13 -0.03 -0.10 -0.04 3.93 3.89 2k5nA18 ALA 59 H -0.54 0.45 0.25 -0.55 8.40 8.02 2k5nA18 ALA 59 HA -0.02 0.14 0.82 -0.75 4.34 4.53 2k5nA18 ALA 59 HB3 -0.66 -0.00 -0.15 -0.04 1.41 0.56 2k5nA18 TYR 60 H 0.11 0.79 0.29 -0.55 8.29 8.93 2k5nA18 TYR 60 HA -0.04 0.14 0.91 -0.75 4.56 4.82 2k5nA18 TYR 60 HB2 0.01 -0.08 0.18 -0.04 3.06 3.13 2k5nA18 TYR 60 HB3 -0.02 0.01 -0.13 -0.04 2.98 2.79 2k5nA18 TYR 60 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 2k5nA18 TYR 60 HE2 0.03 0.09 -0.12 -0.04 6.85 6.80 2k5nA18 ALA 61 H 0.19 0.16 0.21 -0.55 8.40 8.41 2k5nA18 ALA 61 HA 0.03 0.09 0.36 -0.75 4.34 4.06 2k5nA18 ALA 61 HB3 -0.27 0.02 0.09 -0.04 1.41 1.20 2k5nA18 VAL 62 H 0.08 0.56 -0.01 -0.55 8.24 8.33 2k5nA18 VAL 62 HA 0.21 0.19 0.31 -0.75 4.13 4.08 2k5nA18 VAL 62 HB 0.08 -0.15 0.00 -0.04 2.12 2.02 2k5nA18 VAL 62 HG13 0.06 -0.01 -0.31 -0.04 0.97 0.66 2k5nA18 VAL 62 HG23 0.30 0.01 -0.29 -0.04 0.95 0.93 2k5nA18 LYS 63 H 0.07 1.01 0.51 -0.55 8.42 9.46 2k5nA18 LYS 63 HA -0.00 -0.03 0.96 -0.75 4.32 4.50 2k5nA18 LYS 63 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 2k5nA18 LYS 63 HB3 -0.01 0.05 0.27 -0.04 1.79 2.05 2k5nA18 LYS 63 HG2 -0.02 0.14 -0.21 -0.04 1.46 1.33 2k5nA18 LYS 63 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2k5nA18 LYS 63 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2k5nA18 LYS 63 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2k5nA18 LYS 63 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2k5nA18 LYS 63 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 2k5nA18 VAL 64 H -0.03 0.08 0.12 -0.55 8.24 7.87 2k5nA18 VAL 64 HA -0.05 0.04 0.57 -0.75 4.13 3.93 2k5nA18 VAL 64 HB -0.06 -0.02 0.03 -0.04 2.12 2.02 2k5nA18 VAL 64 HG13 -0.10 0.07 -0.22 -0.04 0.97 0.68 2k5nA18 VAL 64 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.65 2k5nA18 VAL 65 H -0.06 0.47 0.29 -0.55 8.24 8.39 2k5nA18 VAL 65 HA -0.05 0.19 0.82 -0.75 4.13 4.34 2k5nA18 VAL 65 HB -0.05 0.08 0.18 -0.04 2.12 2.29 2k5nA18 VAL 65 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2k5nA18 VAL 65 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.71 2k5nA18 PRO 66 HA -0.08 0.01 0.56 -0.51 4.44 4.42 2k5nA18 PRO 66 HB2 -0.19 0.02 -0.11 -0.04 2.28 1.96 2k5nA18 PRO 66 HB3 -0.09 0.03 0.03 -0.04 2.02 1.94 2k5nA18 PRO 66 HG2 -0.07 0.00 0.01 -0.04 2.03 1.94 2k5nA18 PRO 66 HG3 -0.06 0.00 -0.06 -0.04 2.03 1.87 2k5nA18 PRO 66 HD2 -0.06 0.07 0.17 -0.04 3.68 3.81 2k5nA18 PRO 66 HD3 -0.05 0.59 -0.03 -0.04 3.65 4.11 2k5nA18 LEU 67 H -0.07 0.11 0.20 -0.55 8.37 8.06 2k5nA18 LEU 67 HA -0.05 0.11 0.43 -0.75 4.35 4.08 2k5nA18 LEU 67 HB2 -0.03 -0.10 0.20 -0.04 1.64 1.66 2k5nA18 LEU 67 HB3 -0.03 0.00 0.04 -0.04 1.64 1.61 2k5nA18 LEU 67 HG -0.04 0.05 0.15 -0.04 1.64 1.75 2k5nA18 LEU 67 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 2k5nA18 LEU 67 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2k5nA18 GLU 68 H -0.05 0.07 0.07 -0.55 8.60 8.15 2k5nA18 GLU 68 HA -0.03 0.23 0.90 -0.75 4.29 4.63 2k5nA18 GLU 68 HB2 0.03 -0.03 -0.04 -0.04 2.09 2.01 2k5nA18 GLU 68 HB3 0.06 0.06 0.00 -0.04 1.99 2.07 2k5nA18 GLU 68 HG2 0.02 0.08 -0.09 -0.04 2.34 2.30 2k5nA18 GLU 68 HG3 0.00 -0.08 -0.18 -0.04 2.34 2.04 2k5nA18 HIS 69 H 0.12 0.16 0.09 -0.55 8.41 8.24 2k5nA18 HIS 69 HA 0.09 0.16 0.79 -0.75 4.63 4.92 2k5nA18 HIS 69 HB2 0.08 -0.03 0.09 -0.04 3.26 3.36 2k5nA18 HIS 69 HB3 0.10 0.08 -0.08 -0.04 3.20 3.25 2k5nA18 HIS 69 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 2k5nA18 HIS 69 HE1 0.02 0.01 -0.04 -0.04 7.75 7.71 2k5nA18 HIS 70 H 0.24 0.23 0.04 -0.55 8.41 8.39 2k5nA18 HIS 70 HA 0.10 0.14 0.33 -0.75 4.63 4.44 2k5nA18 HIS 70 HB2 0.05 0.06 0.08 -0.04 3.26 3.40 2k5nA18 HIS 70 HB3 0.08 -0.00 0.20 -0.04 3.20 3.44 2k5nA18 HIS 70 HD2 0.03 0.01 -0.03 -0.04 6.97 6.93 2k5nA18 HIS 70 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2k5nA18 HIS 71 H 0.15 0.62 -0.36 -0.55 8.41 8.27 2k5nA18 HIS 71 HA -0.00 0.03 0.27 -0.75 4.63 4.17 2k5nA18 HIS 71 HB2 -0.17 -0.03 -0.24 -0.04 3.26 2.79 2k5nA18 HIS 71 HB3 -0.15 0.15 0.02 -0.04 3.20 3.19 2k5nA18 HIS 71 HD2 -0.05 0.00 0.03 -0.04 6.97 6.91 2k5nA18 HIS 71 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.67 2k5nA18 HIS 72 H 0.20 0.51 -0.91 -0.55 8.41 7.66 2k5nA18 HIS 72 HA -0.04 0.05 0.57 -0.75 4.63 4.46 2k5nA18 HIS 72 HB2 0.06 0.05 0.09 -0.04 3.26 3.42 2k5nA18 HIS 72 HB3 0.07 -0.06 0.08 -0.04 3.20 3.24 2k5nA18 HIS 72 HD2 0.00 -0.04 -0.10 -0.04 6.97 6.79 2k5nA18 HIS 72 HE1 -0.09 -0.01 -0.04 -0.04 7.75 7.57 2k5nA18 HIS 73 H -0.20 0.24 0.24 -0.55 8.41 8.15 2k5nA18 HIS 73 HA -0.17 0.14 0.70 -0.75 4.63 4.55 2k5nA18 HIS 73 HB2 -0.18 0.03 -0.14 -0.04 3.26 2.94 2k5nA18 HIS 73 HB3 -0.21 0.01 0.05 -0.04 3.20 3.01 2k5nA18 HIS 73 HD2 -0.20 -0.00 -0.03 -0.04 6.97 6.69 2k5nA18 HIS 73 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.63 2k5nA18 HIS 74 H -0.62 0.19 0.03 -0.55 8.41 7.46 2k5nA18 HIS 74 HA -0.23 0.25 0.69 -0.75 4.63 4.59 2k5nA18 HIS 74 HB2 -0.29 0.01 0.07 -0.04 3.26 3.01 2k5nA18 HIS 74 HB3 -0.16 0.03 0.05 -0.04 3.20 3.07 2k5nA18 HIS 74 HD2 -0.16 0.01 -0.06 -0.04 6.97 6.71 2k5nA18 HIS 74 HE1 0.04 -0.00 -0.06 -0.04 7.75 7.69