============================================================================= 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 7.062 4.296 2.519 -99.200 -91.000 TRP6 10 1.020 6.320 4.386 0.280 -99.200 -91.000 PHE 11 1.000 12.231 -0.986 0.732 -99.200 -91.000 PHE 16 1.000 9.165 0.586 -7.471 -99.200 -91.000 PHE 18 1.000 7.939 -5.682 -1.411 -99.200 -91.000 TYR 28 0.840 6.765 -4.137 -6.564 -99.200 -91.000 PHE 29 1.000 -0.066 -1.892 -2.107 -99.200 -91.000 HIS 30 0.900 5.741 3.445 -8.583 -99.200 -91.000 PHE 48 1.000 -5.237 -2.601 -0.598 -99.200 -91.000 TYR 60 0.840 -7.078 0.198 -9.081 -99.200 -91.000 HIS 69 0.900 0.153 13.012 11.112 -99.200 -91.000 HIS 70 0.900 -4.688 20.634 7.138 -99.200 -91.000 HIS 71 0.900 -3.554 16.916 0.970 -99.200 -91.000 HIS 72 0.900 2.553 17.284 6.233 -99.200 -91.000 HIS 73 0.900 -0.535 23.778 2.173 -99.200 -91.000 HIS 74 0.900 7.459 18.537 -0.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5nA19 MET 1 HA -0.01 -0.09 0.23 -0.75 4.52 3.89 2k5nA19 MET 1 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2k5nA19 MET 1 HB3 -0.01 0.02 -0.10 -0.04 2.03 1.90 2k5nA19 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.62 2k5nA19 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.57 2k5nA19 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2k5nA19 ALA 2 H -0.03 0.08 0.11 -0.55 8.40 8.01 2k5nA19 ALA 2 HA -0.07 0.26 0.96 -0.75 4.34 4.74 2k5nA19 ALA 2 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.39 2k5nA19 MET 3 H -0.16 0.53 0.35 -0.55 8.47 8.65 2k5nA19 MET 3 HA -0.14 0.15 0.94 -0.75 4.52 4.72 2k5nA19 MET 3 HB2 -0.00 0.01 0.00 -0.04 2.15 2.12 2k5nA19 MET 3 HB3 -0.04 -0.12 0.09 -0.04 2.03 1.93 2k5nA19 MET 3 HG2 -0.01 0.02 -0.17 -0.04 2.63 2.43 2k5nA19 MET 3 HG3 0.01 0.17 -0.22 -0.04 2.56 2.48 2k5nA19 MET 3 HE3 0.07 -0.03 -0.01 -0.04 2.10 2.09 2k5nA19 ASN 4 H -0.19 0.10 0.24 -0.55 8.53 8.13 2k5nA19 ASN 4 HA -0.50 0.29 1.08 -0.75 4.76 4.88 2k5nA19 ASN 4 HB2 -0.12 -0.07 0.13 -0.04 2.88 2.78 2k5nA19 ASN 4 HB3 -0.12 0.07 0.13 -0.04 2.79 2.82 2k5nA19 ASN 4 HD21 -0.13 0.18 -0.03 -0.04 7.03 7.00 2k5nA19 ASN 4 HD22 -0.12 -0.04 -0.09 -0.04 7.74 7.45 2k5nA19 GLY 5 H -0.13 0.69 0.35 -0.55 8.43 8.80 2k5nA19 GLY 5 HA2 0.10 0.12 0.68 -0.51 4.01 4.40 2k5nA19 GLY 5 HA3 0.32 -0.02 0.18 -0.51 4.01 3.99 2k5nA19 THR 6 H 0.07 0.75 0.30 -0.55 8.28 8.85 2k5nA19 THR 6 HA -0.03 0.30 1.01 -0.75 4.39 4.92 2k5nA19 THR 6 HB 0.01 -0.07 0.01 -0.04 4.32 4.23 2k5nA19 THR 6 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.89 2k5nA19 ILE 7 H -0.07 0.78 0.18 -0.55 8.25 8.59 2k5nA19 ILE 7 HA -0.11 -0.00 0.43 -0.75 4.18 3.75 2k5nA19 ILE 7 HB -0.12 -0.05 0.28 -0.04 1.89 1.96 2k5nA19 ILE 7 HG12 -0.29 -0.06 -0.15 -0.04 1.49 0.95 2k5nA19 ILE 7 HG13 -0.17 0.15 -0.06 -0.04 1.21 1.09 2k5nA19 ILE 7 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.45 2k5nA19 ILE 7 HD13 -0.32 0.03 -0.09 -0.04 0.88 0.46 2k5nA19 THR 8 H 0.02 0.36 0.57 -0.55 8.28 8.68 2k5nA19 THR 8 HA 0.02 0.10 0.60 -0.75 4.39 4.36 2k5nA19 THR 8 HB 0.10 0.02 0.03 -0.04 4.32 4.43 2k5nA19 THR 8 HG23 0.03 -0.00 -0.00 -0.04 1.22 1.20 2k5nA19 THR 9 H 0.09 0.57 0.34 -0.55 8.28 8.74 2k5nA19 THR 9 HA -0.02 0.17 0.75 -0.75 4.39 4.53 2k5nA19 THR 9 HB 0.35 -0.11 0.09 -0.04 4.32 4.61 2k5nA19 THR 9 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 2k5nA19 TRP 10 H -0.21 0.28 0.10 -0.55 7.97 7.59 2k5nA19 TRP 10 HA -0.24 0.12 0.88 -0.75 4.62 4.61 2k5nA19 TRP 10 HB2 -0.14 0.05 -0.30 -0.04 3.23 2.80 2k5nA19 TRP 10 HB3 -0.14 0.00 -0.08 -0.04 3.23 2.97 2k5nA19 TRP 10 HD1 -0.07 0.01 -0.15 -0.04 7.22 6.97 2k5nA19 TRP 10 HE1 -0.06 0.07 -0.07 -0.04 10.20 10.11 2k5nA19 TRP 10 HE3 -0.11 -0.02 -0.18 -0.04 7.59 7.24 2k5nA19 TRP 10 HZ2 -0.06 0.06 -0.06 -0.04 7.44 7.34 2k5nA19 TRP 10 HZ3 -0.06 -0.04 -0.50 -0.04 7.13 6.49 2k5nA19 TRP 10 HH2 -0.07 -0.02 -0.12 -0.04 7.19 6.94 2k5nA19 PHE 11 H -0.58 0.65 0.20 -0.55 8.34 8.06 2k5nA19 PHE 11 HA -0.44 0.18 0.98 -0.75 4.62 4.58 2k5nA19 PHE 11 HB2 -0.23 0.03 0.24 -0.04 3.15 3.16 2k5nA19 PHE 11 HB3 -0.20 -0.08 0.12 -0.04 3.06 2.86 2k5nA19 PHE 11 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 2k5nA19 PHE 11 HE2 0.21 0.03 -0.09 -0.04 7.38 7.49 2k5nA19 PHE 11 HZ 0.12 0.03 -0.07 -0.04 7.32 7.37 2k5nA19 LYS 12 H -0.73 0.27 0.02 -0.55 8.42 7.43 2k5nA19 LYS 12 HA -0.98 0.11 0.31 -0.75 4.32 3.01 2k5nA19 LYS 12 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 2k5nA19 LYS 12 HB3 -0.14 -0.03 0.09 -0.04 1.79 1.68 2k5nA19 LYS 12 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.24 2k5nA19 LYS 12 HG3 0.23 0.03 0.00 -0.04 1.46 1.69 2k5nA19 LYS 12 HD2 0.15 0.06 -0.01 -0.04 1.69 1.85 2k5nA19 LYS 12 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.61 2k5nA19 LYS 12 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.92 2k5nA19 LYS 12 HE3 0.08 0.02 -0.04 -0.04 2.99 3.00 2k5nA19 ASP 13 H -0.19 0.05 -0.10 -0.55 8.40 7.61 2k5nA19 ASP 13 HA -0.07 0.13 0.34 -0.75 4.63 4.28 2k5nA19 ASP 13 HB2 -0.06 -0.04 0.03 -0.04 2.71 2.60 2k5nA19 ASP 13 HB3 -0.04 0.06 0.03 -0.04 2.70 2.71 2k5nA19 LYS 14 H -0.14 -0.02 -0.37 -0.55 8.42 7.33 2k5nA19 LYS 14 HA -0.03 0.16 0.54 -0.75 4.32 4.24 2k5nA19 LYS 14 HB2 -0.06 -0.04 0.05 -0.04 1.87 1.78 2k5nA19 LYS 14 HB3 0.07 -0.03 0.09 -0.04 1.79 1.88 2k5nA19 LYS 14 HG2 0.10 -0.01 -0.00 -0.04 1.46 1.50 2k5nA19 LYS 14 HG3 0.54 0.00 -0.03 -0.04 1.46 1.94 2k5nA19 LYS 14 HD2 0.10 0.06 0.11 -0.04 1.69 1.92 2k5nA19 LYS 14 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2k5nA19 LYS 14 HE2 0.17 -0.00 0.01 -0.04 2.99 3.12 2k5nA19 LYS 14 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2k5nA19 GLY 15 H -0.31 0.45 -0.06 -0.55 8.43 7.97 2k5nA19 GLY 15 HA2 -0.21 0.05 0.34 -0.51 4.01 3.67 2k5nA19 GLY 15 HA3 -0.27 0.13 0.65 -0.51 4.01 4.01 2k5nA19 PHE 16 H -0.09 0.10 -0.05 -0.55 8.34 7.74 2k5nA19 PHE 16 HA 0.02 0.27 1.04 -0.75 4.62 5.20 2k5nA19 PHE 16 HB2 -0.02 -0.08 -0.02 -0.04 3.15 2.99 2k5nA19 PHE 16 HB3 -0.43 0.06 0.12 -0.04 3.06 2.77 2k5nA19 PHE 16 HD2 -0.11 0.06 -0.02 -0.04 7.28 7.17 2k5nA19 PHE 16 HE2 -0.20 -0.01 -0.01 -0.04 7.38 7.11 2k5nA19 PHE 16 HZ -0.18 -0.02 -0.01 -0.04 7.32 7.07 2k5nA19 GLY 17 H -0.15 0.57 0.26 -0.55 8.43 8.57 2k5nA19 GLY 17 HA2 -0.02 0.02 0.48 -0.51 4.01 3.98 2k5nA19 GLY 17 HA3 0.30 0.06 0.28 -0.51 4.01 4.13 2k5nA19 PHE 18 H 0.16 0.78 0.32 -0.55 8.34 9.05 2k5nA19 PHE 18 HA 0.22 0.35 1.06 -0.75 4.62 5.49 2k5nA19 PHE 18 HB2 0.07 -0.07 0.09 -0.04 3.15 3.20 2k5nA19 PHE 18 HB3 0.12 0.02 -0.02 -0.04 3.06 3.14 2k5nA19 PHE 18 HD2 0.15 -0.02 -0.14 -0.04 7.28 7.23 2k5nA19 PHE 18 HE2 0.37 0.01 -0.11 -0.04 7.38 7.61 2k5nA19 PHE 18 HZ 0.28 0.01 -0.08 -0.04 7.32 7.49 2k5nA19 ILE 19 H 0.39 0.53 0.27 -0.55 8.25 8.89 2k5nA19 ILE 19 HA 0.07 0.09 1.05 -0.75 4.18 4.64 2k5nA19 ILE 19 HB -0.23 0.00 -0.09 -0.04 1.89 1.53 2k5nA19 ILE 19 HG12 -0.21 -0.06 -0.16 -0.04 1.49 1.02 2k5nA19 ILE 19 HG13 -0.32 -0.08 -0.61 -0.04 1.21 0.17 2k5nA19 ILE 19 HG23 0.03 0.05 -0.47 -0.04 0.93 0.50 2k5nA19 ILE 19 HD13 -0.97 0.01 -0.29 -0.04 0.88 -0.42 2k5nA19 LYS 20 H 0.09 0.33 0.27 -0.55 8.42 8.56 2k5nA19 LYS 20 HA 0.15 0.38 1.13 -0.75 4.32 5.22 2k5nA19 LYS 20 HB2 0.08 0.06 0.01 -0.04 1.87 1.97 2k5nA19 LYS 20 HB3 0.08 -0.05 -0.02 -0.04 1.79 1.77 2k5nA19 LYS 20 HG2 0.05 0.02 0.00 -0.04 1.46 1.48 2k5nA19 LYS 20 HG3 0.06 0.02 0.19 -0.04 1.46 1.69 2k5nA19 LYS 20 HD2 0.06 -0.13 -0.10 -0.04 1.69 1.48 2k5nA19 LYS 20 HD3 0.05 0.08 -0.12 -0.04 1.68 1.65 2k5nA19 LYS 20 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2k5nA19 LYS 20 HE3 0.02 0.01 -0.07 -0.04 2.99 2.92 2k5nA19 ASP 21 H 0.15 0.23 0.22 -0.55 8.40 8.45 2k5nA19 ASP 21 HA 0.20 0.23 1.01 -0.75 4.63 5.31 2k5nA19 ASP 21 HB2 0.37 0.09 0.11 -0.04 2.71 3.24 2k5nA19 ASP 21 HB3 0.48 0.05 -0.16 -0.04 2.70 3.03 2k5nA19 GLU 22 H 0.09 0.37 0.25 -0.55 8.60 8.77 2k5nA19 GLU 22 HA 0.03 0.12 0.48 -0.75 4.29 4.17 2k5nA19 GLU 22 HB2 0.02 -0.05 0.17 -0.04 2.09 2.20 2k5nA19 GLU 22 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 2k5nA19 GLU 22 HG2 -0.04 0.15 0.20 -0.04 2.34 2.62 2k5nA19 GLU 22 HG3 -0.04 -0.02 0.15 -0.04 2.34 2.39 2k5nA19 ASN 23 H 0.09 0.01 -0.18 -0.55 8.53 7.91 2k5nA19 ASN 23 HA 0.04 0.12 0.34 -0.75 4.76 4.50 2k5nA19 ASN 23 HB2 0.07 0.02 0.05 -0.04 2.88 2.99 2k5nA19 ASN 23 HB3 0.08 -0.11 -0.01 -0.04 2.79 2.70 2k5nA19 ASN 23 HD21 0.04 0.00 0.00 -0.04 7.03 7.04 2k5nA19 ASN 23 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2k5nA19 GLY 24 H 0.07 0.02 -0.40 -0.55 8.43 7.58 2k5nA19 GLY 24 HA2 0.05 0.08 0.23 -0.51 4.01 3.86 2k5nA19 GLY 24 HA3 0.04 0.20 0.76 -0.51 4.01 4.50 2k5nA19 ASP 25 H 0.08 -0.07 0.06 -0.55 8.40 7.92 2k5nA19 ASP 25 HA 0.05 0.25 0.82 -0.75 4.63 5.00 2k5nA19 ASP 25 HB2 0.05 0.04 -0.25 -0.04 2.71 2.51 2k5nA19 ASP 25 HB3 0.06 0.02 -0.08 -0.04 2.70 2.66 2k5nA19 ASN 26 H 0.08 0.16 0.16 -0.55 8.53 8.38 2k5nA19 ASN 26 HA 0.16 0.19 0.81 -0.75 4.76 5.17 2k5nA19 ASN 26 HB2 0.22 -0.01 -0.03 -0.04 2.88 3.02 2k5nA19 ASN 26 HB3 0.09 0.00 0.00 -0.04 2.79 2.84 2k5nA19 ASN 26 HD21 0.14 0.03 -0.06 -0.04 7.03 7.10 2k5nA19 ASN 26 HD22 0.20 -0.01 -0.11 -0.04 7.74 7.78 2k5nA19 ARG 27 H 0.24 0.52 0.28 -0.55 8.46 8.95 2k5nA19 ARG 27 HA 0.04 0.41 0.96 -0.75 4.34 4.99 2k5nA19 ARG 27 HB2 0.08 -0.03 -0.05 -0.04 1.90 1.86 2k5nA19 ARG 27 HB3 -0.42 -0.01 -0.23 -0.04 1.80 1.10 2k5nA19 ARG 27 HG2 -0.01 0.02 -0.36 -0.04 1.67 1.28 2k5nA19 ARG 27 HG3 0.09 -0.02 -0.30 -0.04 1.67 1.39 2k5nA19 ARG 27 HD2 -0.27 -0.02 -0.30 -0.04 3.22 2.58 2k5nA19 ARG 27 HD3 -0.20 0.12 -0.48 -0.04 3.22 2.62 2k5nA19 TYR 28 H 0.05 0.48 0.19 -0.55 8.29 8.45 2k5nA19 TYR 28 HA -0.08 0.14 0.80 -0.75 4.56 4.67 2k5nA19 TYR 28 HB2 0.02 0.00 0.03 -0.04 3.06 3.07 2k5nA19 TYR 28 HB3 -0.08 -0.03 0.10 -0.04 2.98 2.94 2k5nA19 TYR 28 HD2 -0.04 -0.03 -0.10 -0.04 7.15 6.94 2k5nA19 TYR 28 HE2 -0.21 -0.03 -0.06 -0.04 6.85 6.52 2k5nA19 PHE 29 H -0.26 0.64 0.39 -0.55 8.34 8.56 2k5nA19 PHE 29 HA -0.03 0.22 0.92 -0.75 4.62 4.98 2k5nA19 PHE 29 HB2 -0.08 -0.02 -0.16 -0.04 3.15 2.84 2k5nA19 PHE 29 HB3 -0.03 -0.01 -0.12 -0.04 3.06 2.87 2k5nA19 PHE 29 HD2 -0.09 0.07 -0.17 -0.04 7.28 7.05 2k5nA19 PHE 29 HE2 -0.29 0.04 -0.21 -0.04 7.38 6.88 2k5nA19 PHE 29 HZ -1.19 0.01 -0.30 -0.04 7.32 5.79 2k5nA19 HIS 30 H 0.26 0.26 0.19 -0.55 8.41 8.57 2k5nA19 HIS 30 HA 0.04 0.35 0.95 -0.75 4.63 5.21 2k5nA19 HIS 30 HB2 0.24 0.08 -0.11 -0.04 3.26 3.43 2k5nA19 HIS 30 HB3 0.10 -0.05 0.09 -0.04 3.20 3.29 2k5nA19 HIS 30 HD2 0.08 0.02 -0.00 -0.04 6.97 7.02 2k5nA19 HIS 30 HE1 -0.28 0.07 0.07 -0.04 7.75 7.56 2k5nA19 VAL 31 H -0.01 0.85 0.33 -0.55 8.24 8.86 2k5nA19 VAL 31 HA 0.10 0.01 0.31 -0.75 4.13 3.80 2k5nA19 VAL 31 HB 0.19 0.02 0.17 -0.04 2.12 2.46 2k5nA19 VAL 31 HG13 -0.26 0.03 0.08 -0.04 0.97 0.79 2k5nA19 VAL 31 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 2k5nA19 ILE 32 H -0.79 0.07 -0.31 -0.55 8.25 6.68 2k5nA19 ILE 32 HA -0.12 0.13 0.35 -0.75 4.18 3.78 2k5nA19 ILE 32 HB -0.28 -0.01 0.08 -0.04 1.89 1.65 2k5nA19 ILE 32 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 2k5nA19 ILE 32 HG13 -0.03 0.04 0.10 -0.04 1.21 1.27 2k5nA19 ILE 32 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2k5nA19 ILE 32 HD13 0.03 -0.00 0.00 -0.04 0.88 0.87 2k5nA19 LYS 33 H -0.03 0.44 -0.32 -0.55 8.42 7.96 2k5nA19 LYS 33 HA 0.10 0.01 0.52 -0.75 4.32 4.20 2k5nA19 LYS 33 HB2 0.14 0.14 0.26 -0.04 1.87 2.37 2k5nA19 LYS 33 HB3 0.20 -0.07 0.01 -0.04 1.79 1.88 2k5nA19 LYS 33 HG2 0.08 0.11 0.24 -0.04 1.46 1.85 2k5nA19 LYS 33 HG3 0.18 -0.17 0.40 -0.04 1.46 1.84 2k5nA19 LYS 33 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 2k5nA19 LYS 33 HD3 0.12 -0.05 0.00 -0.04 1.68 1.71 2k5nA19 LYS 33 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 2k5nA19 LYS 33 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 2k5nA19 VAL 34 H 0.00 0.38 -0.31 -0.55 8.24 7.76 2k5nA19 VAL 34 HA 0.01 0.14 0.69 -0.75 4.13 4.22 2k5nA19 VAL 34 HB -0.08 0.09 0.02 -0.04 2.12 2.11 2k5nA19 VAL 34 HG13 -0.15 -0.06 -0.31 -0.04 0.97 0.40 2k5nA19 VAL 34 HG23 -0.11 -0.00 -0.18 -0.04 0.95 0.62 2k5nA19 ALA 35 H -0.01 0.79 0.29 -0.55 8.40 8.92 2k5nA19 ALA 35 HA 0.01 0.15 0.60 -0.75 4.34 4.34 2k5nA19 ALA 35 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 2k5nA19 ASN 36 H -0.05 0.11 -0.03 -0.55 8.53 8.02 2k5nA19 ASN 36 HA 0.02 0.27 0.92 -0.75 4.76 5.22 2k5nA19 ASN 36 HB2 -0.01 -0.05 0.11 -0.04 2.88 2.89 2k5nA19 ASN 36 HB3 -0.00 0.10 -0.03 -0.04 2.79 2.82 2k5nA19 ASN 36 HD21 -0.04 0.03 0.06 -0.04 7.03 7.04 2k5nA19 ASN 36 HD22 -0.06 0.29 0.19 -0.04 7.74 8.12 2k5nA19 PRO 37 HA -0.24 0.06 0.30 -0.51 4.44 4.06 2k5nA19 PRO 37 HB2 0.04 0.02 -0.05 -0.04 2.28 2.25 2k5nA19 PRO 37 HB3 -0.03 0.07 0.04 -0.04 2.02 2.06 2k5nA19 PRO 37 HG2 0.00 0.00 0.00 -0.04 2.03 1.99 2k5nA19 PRO 37 HG3 0.01 0.14 -0.01 -0.04 2.03 2.13 2k5nA19 PRO 37 HD2 0.01 0.14 0.08 -0.04 3.68 3.87 2k5nA19 PRO 37 HD3 -0.02 0.32 -0.46 -0.04 3.65 3.46 2k5nA19 ASP 38 H -0.06 0.18 -0.21 -0.55 8.40 7.75 2k5nA19 ASP 38 HA -0.11 0.11 0.39 -0.75 4.63 4.27 2k5nA19 ASP 38 HB2 -0.12 0.03 0.05 -0.04 2.71 2.64 2k5nA19 ASP 38 HB3 -0.12 -0.02 0.02 -0.04 2.70 2.54 2k5nA19 LEU 39 H -0.14 0.17 -0.52 -0.55 8.37 7.32 2k5nA19 LEU 39 HA -0.25 0.14 0.31 -0.75 4.35 3.79 2k5nA19 LEU 39 HB2 -0.11 0.10 -0.02 -0.04 1.64 1.57 2k5nA19 LEU 39 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 2k5nA19 LEU 39 HG -0.04 -0.11 -0.08 -0.04 1.64 1.37 2k5nA19 LEU 39 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2k5nA19 LEU 39 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 2k5nA19 ILE 40 H -0.25 0.23 -0.78 -0.55 8.25 6.89 2k5nA19 ILE 40 HA -0.35 -0.01 0.40 -0.75 4.18 3.46 2k5nA19 ILE 40 HB -0.64 0.22 0.10 -0.04 1.89 1.53 2k5nA19 ILE 40 HG12 -0.53 -0.03 -0.11 -0.04 1.49 0.78 2k5nA19 ILE 40 HG13 -0.41 0.01 0.04 -0.04 1.21 0.81 2k5nA19 ILE 40 HG23 -1.45 -0.03 -0.26 -0.04 0.93 -0.86 2k5nA19 ILE 40 HD13 -1.03 -0.02 -0.09 -0.04 0.88 -0.31 2k5nA19 LYS 41 H -0.22 0.18 0.21 -0.55 8.42 8.04 2k5nA19 LYS 41 HA -0.10 0.17 0.84 -0.75 4.32 4.48 2k5nA19 LYS 41 HB2 -0.10 -0.03 0.00 -0.04 1.87 1.71 2k5nA19 LYS 41 HB3 -0.06 0.00 0.07 -0.04 1.79 1.76 2k5nA19 LYS 41 HG2 -0.17 0.17 -0.38 -0.04 1.46 1.03 2k5nA19 LYS 41 HG3 -0.11 -0.06 -0.05 -0.04 1.46 1.19 2k5nA19 LYS 41 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 2k5nA19 LYS 41 HD3 -0.17 0.05 -0.16 -0.04 1.68 1.35 2k5nA19 LYS 41 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2k5nA19 LYS 41 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2k5nA19 LYS 42 H -0.03 0.13 0.12 -0.55 8.42 8.09 2k5nA19 LYS 42 HA -0.04 0.11 0.54 -0.75 4.32 4.18 2k5nA19 LYS 42 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 2k5nA19 LYS 42 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2k5nA19 LYS 42 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 2k5nA19 LYS 42 HG3 0.01 0.12 -0.00 -0.04 1.46 1.55 2k5nA19 LYS 42 HD2 0.05 -0.10 -0.21 -0.04 1.69 1.40 2k5nA19 LYS 42 HD3 0.07 -0.02 -0.24 -0.04 1.68 1.46 2k5nA19 LYS 42 HE2 0.16 0.02 0.01 -0.04 2.99 3.13 2k5nA19 LYS 42 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 2k5nA19 ASP 43 H -0.03 0.67 0.30 -0.55 8.40 8.80 2k5nA19 ASP 43 HA -0.02 0.04 0.30 -0.75 4.63 4.19 2k5nA19 ASP 43 HB2 -0.01 -0.05 -0.11 -0.04 2.71 2.51 2k5nA19 ASP 43 HB3 -0.01 0.20 0.10 -0.04 2.70 2.95 2k5nA19 ALA 44 H -0.07 0.12 -0.53 -0.55 8.40 7.38 2k5nA19 ALA 44 HA -0.05 0.15 0.64 -0.75 4.34 4.33 2k5nA19 ALA 44 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.28 2k5nA19 ALA 45 H -0.05 0.20 0.22 -0.55 8.40 8.22 2k5nA19 ALA 45 HA -0.05 0.22 0.85 -0.75 4.34 4.61 2k5nA19 ALA 45 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2k5nA19 VAL 46 H -0.06 0.76 0.44 -0.55 8.24 8.84 2k5nA19 VAL 46 HA -0.08 0.15 0.96 -0.75 4.13 4.41 2k5nA19 VAL 46 HB -0.01 0.08 -0.11 -0.04 2.12 2.03 2k5nA19 VAL 46 HG13 -0.16 -0.03 -0.31 -0.04 0.97 0.42 2k5nA19 VAL 46 HG23 0.03 -0.00 -0.31 -0.04 0.95 0.63 2k5nA19 THR 47 H -0.06 0.75 0.35 -0.55 8.28 8.76 2k5nA19 THR 47 HA -0.45 0.22 0.94 -0.75 4.39 4.34 2k5nA19 THR 47 HB -0.11 -0.01 0.02 -0.04 4.32 4.19 2k5nA19 THR 47 HG23 -0.19 -0.01 -0.05 -0.04 1.22 0.93 2k5nA19 PHE 48 H -0.51 0.54 0.31 -0.55 8.34 8.14 2k5nA19 PHE 48 HA -0.07 0.26 0.51 -0.75 4.62 4.58 2k5nA19 PHE 48 HB2 0.00 0.10 0.01 -0.04 3.15 3.23 2k5nA19 PHE 48 HB3 0.05 -0.03 -0.29 -0.04 3.06 2.75 2k5nA19 PHE 48 HD2 -0.00 0.01 -0.57 -0.04 7.28 6.68 2k5nA19 PHE 48 HE2 0.04 -0.07 -0.34 -0.04 7.38 6.97 2k5nA19 PHE 48 HZ 0.12 -0.08 -0.42 -0.04 7.32 6.90 2k5nA19 GLU 49 H -0.09 0.68 0.31 -0.55 8.60 8.95 2k5nA19 GLU 49 HA -0.04 0.28 1.10 -0.75 4.29 4.87 2k5nA19 GLU 49 HB2 -1.01 -0.09 0.05 -0.04 2.09 1.01 2k5nA19 GLU 49 HB3 -0.27 0.11 0.07 -0.04 1.99 1.86 2k5nA19 GLU 49 HG2 -0.09 0.09 -0.03 -0.04 2.34 2.27 2k5nA19 GLU 49 HG3 -0.15 -0.04 -0.10 -0.04 2.34 2.01 2k5nA19 PRO 50 HA 0.06 0.11 0.60 -0.51 4.44 4.70 2k5nA19 PRO 50 HB2 0.07 0.01 -0.01 -0.04 2.28 2.30 2k5nA19 PRO 50 HB3 0.11 -0.04 0.08 -0.04 2.02 2.14 2k5nA19 PRO 50 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 2k5nA19 PRO 50 HG3 0.09 -0.04 0.09 -0.04 2.03 2.14 2k5nA19 PRO 50 HD2 0.02 0.09 0.29 -0.04 3.68 4.03 2k5nA19 PRO 50 HD3 0.01 0.31 0.47 -0.04 3.65 4.40 2k5nA19 THR 51 H 0.04 0.72 0.37 -0.55 8.28 8.86 2k5nA19 THR 51 HA 0.11 0.14 0.62 -0.75 4.39 4.50 2k5nA19 THR 51 HB 0.38 0.07 -0.20 -0.04 4.32 4.53 2k5nA19 THR 51 HG23 0.11 -0.02 -0.40 -0.04 1.22 0.88 2k5nA19 THR 52 H 0.04 0.16 0.16 -0.55 8.28 8.09 2k5nA19 THR 52 HA 0.01 0.15 0.97 -0.75 4.39 4.77 2k5nA19 THR 52 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 2k5nA19 THR 52 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2k5nA19 ASN 53 H -0.00 0.37 0.28 -0.55 8.53 8.63 2k5nA19 ASN 53 HA -0.01 0.14 0.83 -0.75 4.76 4.96 2k5nA19 ASN 53 HB2 -0.01 0.03 -0.23 -0.04 2.88 2.63 2k5nA19 ASN 53 HB3 -0.02 0.09 0.01 -0.04 2.79 2.83 2k5nA19 ASN 53 HD21 -0.00 0.10 0.00 -0.04 7.03 7.09 2k5nA19 ASN 53 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2k5nA19 ASN 54 H -0.02 0.17 0.16 -0.55 8.53 8.30 2k5nA19 ASN 54 HA -0.02 0.13 0.49 -0.75 4.76 4.61 2k5nA19 ASN 54 HB2 -0.02 0.01 0.14 -0.04 2.88 2.96 2k5nA19 ASN 54 HB3 -0.04 -0.00 0.06 -0.04 2.79 2.78 2k5nA19 ASN 54 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 2k5nA19 ASN 54 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2k5nA19 LYS 55 H -0.05 0.01 -0.15 -0.55 8.42 7.67 2k5nA19 LYS 55 HA -0.05 0.14 0.45 -0.75 4.32 4.09 2k5nA19 LYS 55 HB2 -0.13 -0.00 -0.01 -0.04 1.87 1.68 2k5nA19 LYS 55 HB3 -0.15 0.03 0.05 -0.04 1.79 1.68 2k5nA19 LYS 55 HG2 -0.11 0.05 -0.02 -0.04 1.46 1.33 2k5nA19 LYS 55 HG3 -0.10 -0.10 0.01 -0.04 1.46 1.23 2k5nA19 LYS 55 HD2 -0.26 0.00 -0.01 -0.04 1.69 1.38 2k5nA19 LYS 55 HD3 -0.31 0.02 -0.01 -0.04 1.68 1.34 2k5nA19 LYS 55 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 2k5nA19 LYS 55 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.81 2k5nA19 GLY 56 H -0.02 0.12 -0.42 -0.55 8.43 7.56 2k5nA19 GLY 56 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 2k5nA19 GLY 56 HA3 0.02 0.13 0.60 -0.51 4.01 4.24 2k5nA19 LEU 57 H 0.03 0.17 0.20 -0.55 8.37 8.23 2k5nA19 LEU 57 HA 0.00 0.07 0.72 -0.75 4.35 4.39 2k5nA19 LEU 57 HB2 0.03 0.13 0.13 -0.04 1.64 1.89 2k5nA19 LEU 57 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2k5nA19 LEU 57 HG 0.03 -0.03 0.07 -0.04 1.64 1.66 2k5nA19 LEU 57 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 2k5nA19 LEU 57 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2k5nA19 SER 58 H -0.04 0.54 0.40 -0.55 8.46 8.81 2k5nA19 SER 58 HA -0.27 0.11 0.85 -0.75 4.49 4.43 2k5nA19 SER 58 HB2 -0.08 0.02 -0.00 -0.04 3.95 3.85 2k5nA19 SER 58 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.79 2k5nA19 ALA 59 H -0.47 0.31 0.17 -0.55 8.40 7.87 2k5nA19 ALA 59 HA -0.09 0.19 0.76 -0.75 4.34 4.45 2k5nA19 ALA 59 HB3 -0.61 0.00 -0.17 -0.04 1.41 0.60 2k5nA19 TYR 60 H -0.20 0.70 0.31 -0.55 8.29 8.55 2k5nA19 TYR 60 HA 0.05 0.12 0.73 -0.75 4.56 4.71 2k5nA19 TYR 60 HB2 0.04 -0.07 0.20 -0.04 3.06 3.19 2k5nA19 TYR 60 HB3 0.01 0.04 -0.09 -0.04 2.98 2.90 2k5nA19 TYR 60 HD2 0.02 -0.05 -0.18 -0.04 7.15 6.90 2k5nA19 TYR 60 HE2 0.03 0.05 -0.16 -0.04 6.85 6.73 2k5nA19 ALA 61 H 0.27 0.20 0.25 -0.55 8.40 8.57 2k5nA19 ALA 61 HA 0.11 0.07 0.35 -0.75 4.34 4.13 2k5nA19 ALA 61 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2k5nA19 VAL 62 H 0.11 0.57 0.01 -0.55 8.24 8.38 2k5nA19 VAL 62 HA 0.17 0.36 0.48 -0.75 4.13 4.38 2k5nA19 VAL 62 HB 0.05 -0.12 -0.11 -0.04 2.12 1.89 2k5nA19 VAL 62 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.58 2k5nA19 VAL 62 HG23 0.33 -0.01 -0.31 -0.04 0.95 0.92 2k5nA19 LYS 63 H 0.02 0.77 0.42 -0.55 8.42 9.08 2k5nA19 LYS 63 HA -0.04 -0.03 1.01 -0.75 4.32 4.51 2k5nA19 LYS 63 HB2 -0.04 0.07 0.05 -0.04 1.87 1.91 2k5nA19 LYS 63 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 2k5nA19 LYS 63 HG2 -0.05 -0.12 0.13 -0.04 1.46 1.39 2k5nA19 LYS 63 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.36 2k5nA19 LYS 63 HD2 -0.01 0.23 0.15 -0.04 1.69 2.02 2k5nA19 LYS 63 HD3 -0.05 -0.09 -0.07 -0.04 1.68 1.43 2k5nA19 LYS 63 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.85 2k5nA19 LYS 63 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2k5nA19 VAL 64 H -0.08 0.08 0.10 -0.55 8.24 7.79 2k5nA19 VAL 64 HA -0.10 0.08 0.66 -0.75 4.13 4.01 2k5nA19 VAL 64 HB -0.12 -0.01 -0.03 -0.04 2.12 1.92 2k5nA19 VAL 64 HG13 -0.15 0.06 -0.19 -0.04 0.97 0.65 2k5nA19 VAL 64 HG23 -0.22 -0.03 -0.16 -0.04 0.95 0.50 2k5nA19 VAL 65 H -0.08 0.71 0.31 -0.55 8.24 8.63 2k5nA19 VAL 65 HA -0.04 0.18 0.89 -0.75 4.13 4.40 2k5nA19 VAL 65 HB -0.05 -0.02 0.16 -0.04 2.12 2.17 2k5nA19 VAL 65 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 2k5nA19 VAL 65 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.66 2k5nA19 PRO 66 HA -0.01 0.08 0.51 -0.51 4.44 4.50 2k5nA19 PRO 66 HB2 0.12 -0.10 -0.09 -0.04 2.28 2.17 2k5nA19 PRO 66 HB3 -0.04 0.11 0.01 -0.04 2.02 2.06 2k5nA19 PRO 66 HG2 0.04 -0.02 -0.12 -0.04 2.03 1.89 2k5nA19 PRO 66 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 2k5nA19 PRO 66 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 2k5nA19 PRO 66 HD3 -0.04 0.32 -0.29 -0.04 3.65 3.60 2k5nA19 LEU 67 H 0.07 0.09 0.09 -0.55 8.37 8.07 2k5nA19 LEU 67 HA 0.01 0.13 0.51 -0.75 4.35 4.25 2k5nA19 LEU 67 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2k5nA19 LEU 67 HB3 0.02 0.03 0.12 -0.04 1.64 1.77 2k5nA19 LEU 67 HG 0.06 -0.34 0.13 -0.04 1.64 1.45 2k5nA19 LEU 67 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 2k5nA19 LEU 67 HD23 0.13 -0.00 0.09 -0.04 0.89 1.06 2k5nA19 GLU 68 H 0.07 0.11 -0.09 -0.55 8.60 8.14 2k5nA19 GLU 68 HA 0.02 0.11 0.41 -0.75 4.29 4.08 2k5nA19 GLU 68 HB2 -0.02 0.14 -0.23 -0.04 2.09 1.94 2k5nA19 GLU 68 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.88 2k5nA19 GLU 68 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2k5nA19 GLU 68 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2k5nA19 HIS 69 H 0.10 0.28 -0.05 -0.55 8.41 8.20 2k5nA19 HIS 69 HA 0.08 0.09 0.65 -0.75 4.63 4.69 2k5nA19 HIS 69 HB2 0.02 -0.04 -0.03 -0.04 3.26 3.17 2k5nA19 HIS 69 HB3 0.09 0.11 -0.06 -0.04 3.20 3.29 2k5nA19 HIS 69 HD2 -0.00 -0.23 -0.24 -0.04 6.97 6.45 2k5nA19 HIS 69 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 2k5nA19 HIS 70 H 0.19 0.11 0.04 -0.55 8.41 8.21 2k5nA19 HIS 70 HA 0.09 0.06 0.48 -0.75 4.63 4.50 2k5nA19 HIS 70 HB2 0.02 -0.01 0.08 -0.04 3.26 3.30 2k5nA19 HIS 70 HB3 0.01 0.01 -0.03 -0.04 3.20 3.14 2k5nA19 HIS 70 HD2 0.03 -0.00 0.01 -0.04 6.97 6.96 2k5nA19 HIS 70 HE1 0.11 0.01 0.00 -0.04 7.75 7.82 2k5nA19 HIS 71 H -0.37 0.09 0.13 -0.55 8.41 7.71 2k5nA19 HIS 71 HA 0.06 0.03 0.39 -0.75 4.63 4.35 2k5nA19 HIS 71 HB2 -0.11 0.00 0.13 -0.04 3.26 3.25 2k5nA19 HIS 71 HB3 -0.10 -0.03 0.10 -0.04 3.20 3.13 2k5nA19 HIS 71 HD2 0.01 -0.06 0.04 -0.04 6.97 6.92 2k5nA19 HIS 71 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2k5nA19 HIS 72 H 0.11 0.09 0.17 -0.55 8.41 8.24 2k5nA19 HIS 72 HA -0.00 0.01 0.49 -0.75 4.63 4.38 2k5nA19 HIS 72 HB2 -0.09 -0.06 0.09 -0.04 3.26 3.16 2k5nA19 HIS 72 HB3 -0.06 0.11 -0.08 -0.04 3.20 3.12 2k5nA19 HIS 72 HD2 0.07 0.30 -0.02 -0.04 6.97 7.27 2k5nA19 HIS 72 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.67 2k5nA19 HIS 73 H 0.00 0.11 0.17 -0.55 8.41 8.15 2k5nA19 HIS 73 HA -0.04 0.15 0.64 -0.75 4.63 4.62 2k5nA19 HIS 73 HB2 0.01 -0.09 0.11 -0.04 3.26 3.25 2k5nA19 HIS 73 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 2k5nA19 HIS 73 HD2 0.01 0.10 -0.15 -0.04 6.97 6.88 2k5nA19 HIS 73 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2k5nA19 HIS 74 H 0.15 0.01 -0.07 -0.55 8.41 7.96 2k5nA19 HIS 74 HA 0.06 0.15 -0.07 -0.75 4.63 4.02 2k5nA19 HIS 74 HB2 0.05 0.25 0.08 -0.04 3.26 3.60 2k5nA19 HIS 74 HB3 0.05 -0.04 -0.05 -0.04 3.20 3.13 2k5nA19 HIS 74 HD2 0.03 0.05 0.03 -0.04 6.97 7.03 2k5nA19 HIS 74 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72