============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 18 1.000 -42.784 -8.315 -6.328 -99.200 -91.000 PHE 30 1.000 -27.004 9.201 -5.286 -99.200 -91.000 PHE 31 1.000 -23.743 11.957 -3.629 -99.200 -91.000 PHE 34 1.000 -25.232 13.527 2.567 -99.200 -91.000 PHE 63 1.000 6.845 7.801 -6.687 -99.200 -91.000 HIS 65 0.900 17.040 10.745 -6.924 -99.200 -91.000 TYR 68 0.840 14.203 1.466 0.855 -99.200 -91.000 HIS 82 0.900 33.239 -4.222 20.893 -99.200 -91.000 PHE 84 1.000 37.876 -7.076 14.546 -99.200 -91.000 TYR 88 0.840 36.368 -3.725 11.074 -99.200 -91.000 HIS 89 0.900 29.104 -4.286 6.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7mA2 GLY 1 HA2 0.00 -0.05 0.10 -0.51 4.01 3.54 2k7mA2 GLY 1 HA3 0.00 -0.01 -0.02 -0.51 4.01 3.46 2k7mA2 PRO 2 HA 0.00 0.12 0.45 -0.51 4.44 4.50 2k7mA2 PRO 2 HB2 0.00 -0.05 0.02 -0.04 2.28 2.22 2k7mA2 PRO 2 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 2k7mA2 PRO 2 HG2 0.00 0.01 0.06 -0.04 2.03 2.05 2k7mA2 PRO 2 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2k7mA2 PRO 2 HD2 0.00 -0.05 0.07 -0.04 3.68 3.66 2k7mA2 PRO 2 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 2k7mA2 LEU 3 H 0.00 0.00 -0.09 -0.55 8.37 7.73 2k7mA2 LEU 3 HA -0.00 0.29 0.94 -0.75 4.35 4.82 2k7mA2 LEU 3 HB2 0.00 -0.20 0.17 -0.04 1.64 1.57 2k7mA2 LEU 3 HB3 -0.00 0.03 0.03 -0.04 1.64 1.65 2k7mA2 LEU 3 HG -0.00 0.11 -0.07 -0.04 1.64 1.64 2k7mA2 LEU 3 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 2k7mA2 LEU 3 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.85 2k7mA2 GLY 4 H 0.00 -0.03 0.06 -0.55 8.43 7.92 2k7mA2 GLY 4 HA2 -0.00 0.34 0.78 -0.51 4.01 4.62 2k7mA2 GLY 4 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.79 2k7mA2 SER 5 H 0.00 0.08 0.17 -0.55 8.46 8.16 2k7mA2 SER 5 HA 0.00 0.04 0.31 -0.75 4.49 4.08 2k7mA2 SER 5 HB2 0.00 -0.11 -0.07 -0.04 3.95 3.73 2k7mA2 SER 5 HB3 0.00 0.31 0.07 -0.04 3.93 4.26 2k7mA2 THR 6 H 0.00 -0.06 -0.43 -0.55 8.28 7.25 2k7mA2 THR 6 HA 0.00 0.16 0.28 -0.75 4.39 4.08 2k7mA2 THR 6 HB -0.00 -0.06 -0.01 -0.04 4.32 4.21 2k7mA2 THR 6 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2k7mA2 SER 7 H -0.00 -0.04 -0.22 -0.55 8.46 7.65 2k7mA2 SER 7 HA -0.00 0.07 0.43 -0.75 4.49 4.24 2k7mA2 SER 7 HB2 0.00 -0.02 0.13 -0.04 3.95 4.01 2k7mA2 SER 7 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2k7mA2 LEU 8 H 0.01 0.26 0.21 -0.55 8.37 8.30 2k7mA2 LEU 8 HA 0.01 0.16 0.71 -0.75 4.35 4.47 2k7mA2 LEU 8 HB2 0.01 -0.02 0.24 -0.04 1.64 1.83 2k7mA2 LEU 8 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 2k7mA2 LEU 8 HG 0.00 0.22 -0.02 -0.04 1.64 1.80 2k7mA2 LEU 8 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 2k7mA2 LEU 8 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2k7mA2 VAL 9 H 0.02 0.37 -0.03 -0.55 8.24 8.05 2k7mA2 VAL 9 HA 0.03 0.18 0.97 -0.75 4.13 4.55 2k7mA2 VAL 9 HB 0.04 0.02 -0.08 -0.04 2.12 2.06 2k7mA2 VAL 9 HG13 0.03 0.01 0.05 -0.04 0.97 1.02 2k7mA2 VAL 9 HG23 0.09 -0.03 -0.05 -0.04 0.95 0.92 2k7mA2 GLN 10 H 0.02 0.25 0.01 -0.55 8.47 8.21 2k7mA2 GLN 10 HA 0.01 0.10 0.29 -0.75 4.36 4.00 2k7mA2 GLN 10 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 2k7mA2 GLN 10 HB3 0.01 -0.00 0.07 -0.04 2.02 2.07 2k7mA2 GLN 10 HG2 0.01 0.02 -0.09 -0.04 2.40 2.29 2k7mA2 GLN 10 HG3 0.01 0.01 0.06 -0.04 2.39 2.42 2k7mA2 GLN 10 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 2k7mA2 GLN 10 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2k7mA2 GLY 11 H 0.03 0.06 -0.19 -0.55 8.43 7.78 2k7mA2 GLY 11 HA2 0.01 0.14 0.54 -0.51 4.01 4.19 2k7mA2 GLY 11 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 2k7mA2 LEU 12 H 0.03 0.27 -0.63 -0.55 8.37 7.50 2k7mA2 LEU 12 HA 0.05 0.05 0.28 -0.75 4.35 3.98 2k7mA2 LEU 12 HB2 0.02 0.25 0.11 -0.04 1.64 1.99 2k7mA2 LEU 12 HB3 0.04 -0.22 0.27 -0.04 1.64 1.68 2k7mA2 LEU 12 HG 0.02 0.08 -0.21 -0.04 1.64 1.48 2k7mA2 LEU 12 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2k7mA2 LEU 12 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2k7mA2 THR 13 H 0.06 0.07 0.21 -0.55 8.28 8.07 2k7mA2 THR 13 HA 0.31 0.23 0.92 -0.75 4.39 5.09 2k7mA2 THR 13 HB 0.17 -0.01 -0.03 -0.04 4.32 4.41 2k7mA2 THR 13 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.18 2k7mA2 PRO 14 HA 0.03 0.02 0.39 -0.51 4.44 4.36 2k7mA2 PRO 14 HB2 0.01 0.08 0.08 -0.04 2.28 2.41 2k7mA2 PRO 14 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 2k7mA2 PRO 14 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 2k7mA2 PRO 14 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 2k7mA2 PRO 14 HD2 0.03 0.07 0.28 -0.04 3.68 4.02 2k7mA2 PRO 14 HD3 0.05 0.07 0.24 -0.04 3.65 3.96 2k7mA2 PRO 15 HA -0.04 -0.01 0.34 -0.51 4.44 4.22 2k7mA2 PRO 15 HB2 -0.04 0.11 0.02 -0.04 2.28 2.33 2k7mA2 PRO 15 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.93 2k7mA2 PRO 15 HG2 -0.01 0.13 0.05 -0.04 2.03 2.16 2k7mA2 PRO 15 HG3 -0.01 -0.06 0.04 -0.04 2.03 1.96 2k7mA2 PRO 15 HD2 0.01 0.24 -0.05 -0.04 3.68 3.83 2k7mA2 PRO 15 HD3 0.01 -0.04 0.14 -0.04 3.65 3.71 2k7mA2 PRO 16 HA -0.22 0.01 0.53 -0.51 4.44 4.25 2k7mA2 PRO 16 HB2 -0.74 -0.02 -0.04 -0.04 2.28 1.43 2k7mA2 PRO 16 HB3 -0.21 -0.04 0.00 -0.04 2.02 1.73 2k7mA2 PRO 16 HG2 -0.20 0.03 0.02 -0.04 2.03 1.84 2k7mA2 PRO 16 HG3 -0.05 -0.01 -0.15 -0.04 2.03 1.77 2k7mA2 PRO 16 HD2 -0.04 -0.07 -0.67 -0.04 3.68 2.86 2k7mA2 PRO 16 HD3 -0.05 0.22 -0.07 -0.04 3.65 3.71 2k7mA2 ASP 17 H -0.19 0.17 0.16 -0.55 8.40 7.99 2k7mA2 ASP 17 HA -0.13 0.08 0.45 -0.75 4.63 4.27 2k7mA2 ASP 17 HB2 -0.05 -0.05 -0.00 -0.04 2.71 2.57 2k7mA2 ASP 17 HB3 -0.07 0.09 0.10 -0.04 2.70 2.78 2k7mA2 PHE 18 H -0.05 0.27 0.27 -0.55 8.34 8.28 2k7mA2 PHE 18 HA -0.00 0.17 0.74 -0.75 4.62 4.77 2k7mA2 PHE 18 HB2 -0.00 -0.08 0.17 -0.04 3.15 3.19 2k7mA2 PHE 18 HB3 -0.00 -0.08 0.01 -0.04 3.06 2.95 2k7mA2 PHE 18 HD2 -0.00 -0.03 0.05 -0.04 7.28 7.25 2k7mA2 PHE 18 HE2 -0.00 -0.02 0.04 -0.04 7.38 7.36 2k7mA2 PHE 18 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 2k7mA2 ASN 19 H 0.18 0.14 0.07 -0.55 8.53 8.37 2k7mA2 ASN 19 HA 0.06 0.04 0.35 -0.75 4.76 4.45 2k7mA2 ASN 19 HB2 0.03 0.26 -0.14 -0.04 2.88 3.00 2k7mA2 ASN 19 HB3 0.02 0.01 -0.05 -0.04 2.79 2.73 2k7mA2 ASN 19 HD21 0.00 0.07 -0.16 -0.04 7.03 6.90 2k7mA2 ASN 19 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 2k7mA2 GLN 20 H 0.07 0.84 0.11 -0.55 8.47 8.95 2k7mA2 GLN 20 HA 0.02 0.04 0.33 -0.75 4.36 4.00 2k7mA2 GLN 20 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 2k7mA2 GLN 20 HB3 0.03 0.00 0.13 -0.04 2.02 2.14 2k7mA2 GLN 20 HG2 0.09 0.26 0.11 -0.04 2.40 2.81 2k7mA2 GLN 20 HG3 0.06 0.01 -0.06 -0.04 2.39 2.36 2k7mA2 GLN 20 HE21 0.04 0.08 0.07 -0.04 6.97 7.12 2k7mA2 GLN 20 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 2k7mA2 CYS 21 H 0.06 -0.06 -0.53 -0.55 8.50 7.42 2k7mA2 CYS 21 HA -0.02 -0.01 0.17 -0.75 4.58 3.97 2k7mA2 CYS 21 HB2 0.00 0.29 0.02 -0.04 2.97 3.24 2k7mA2 CYS 21 HB3 -0.01 -0.16 0.13 -0.04 2.97 2.87 2k7mA2 LEU 22 H -0.03 0.15 0.06 -0.55 8.37 8.00 2k7mA2 LEU 22 HA -0.03 0.10 0.71 -0.75 4.35 4.38 2k7mA2 LEU 22 HB2 -0.03 0.02 0.21 -0.04 1.64 1.80 2k7mA2 LEU 22 HB3 -0.03 0.01 0.08 -0.04 1.64 1.65 2k7mA2 LEU 22 HG -0.06 0.03 0.01 -0.04 1.64 1.58 2k7mA2 LEU 22 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 2k7mA2 LEU 22 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.72 2k7mA2 LYS 23 H -0.01 0.36 0.05 -0.55 8.42 8.26 2k7mA2 LYS 23 HA -0.01 0.24 0.87 -0.75 4.32 4.66 2k7mA2 LYS 23 HB2 -0.00 -0.12 0.06 -0.04 1.87 1.77 2k7mA2 LYS 23 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 2k7mA2 LYS 23 HG2 0.00 0.07 -0.02 -0.04 1.46 1.47 2k7mA2 LYS 23 HG3 -0.00 0.05 -0.33 -0.04 1.46 1.14 2k7mA2 LYS 23 HD2 -0.00 -0.09 -0.07 -0.04 1.69 1.49 2k7mA2 LYS 23 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2k7mA2 LYS 23 HE2 -0.00 0.17 0.07 -0.04 2.99 3.18 2k7mA2 LYS 23 HE3 -0.00 -0.12 -0.27 -0.04 2.99 2.55 2k7mA2 ASN 24 H -0.01 0.05 -0.11 -0.55 8.53 7.91 2k7mA2 ASN 24 HA -0.01 0.03 0.30 -0.75 4.76 4.33 2k7mA2 ASN 24 HB2 -0.01 0.27 -0.03 -0.04 2.88 3.07 2k7mA2 ASN 24 HB3 -0.01 0.01 -0.13 -0.04 2.79 2.63 2k7mA2 ASN 24 HD21 -0.01 0.04 -0.43 -0.04 7.03 6.60 2k7mA2 ASN 24 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.56 2k7mA2 SER 25 H -0.00 0.60 -0.43 -0.55 8.46 8.08 2k7mA2 SER 25 HA 0.00 -0.02 0.30 -0.75 4.49 4.02 2k7mA2 SER 25 HB2 0.00 0.22 0.39 -0.04 3.95 4.53 2k7mA2 SER 25 HB3 0.01 -0.05 0.10 -0.04 3.93 3.94 2k7mA2 PRO 26 HA -0.00 0.20 0.54 -0.51 4.44 4.67 2k7mA2 PRO 26 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2k7mA2 PRO 26 HB3 -0.01 0.06 0.03 -0.04 2.02 2.07 2k7mA2 PRO 26 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 2k7mA2 PRO 26 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 2k7mA2 PRO 26 HD2 0.00 0.02 0.15 -0.04 3.68 3.81 2k7mA2 PRO 26 HD3 -0.00 0.22 0.27 -0.04 3.65 4.10 2k7mA2 ASP 27 H 0.00 0.17 0.03 -0.55 8.40 8.05 2k7mA2 ASP 27 HA 0.01 0.25 0.82 -0.75 4.63 4.96 2k7mA2 ASP 27 HB2 -0.03 0.05 -0.08 -0.04 2.71 2.61 2k7mA2 ASP 27 HB3 -0.02 0.01 0.17 -0.04 2.70 2.82 2k7mA2 GLU 28 H 0.03 0.34 -0.31 -0.55 8.60 8.11 2k7mA2 GLU 28 HA 0.07 0.13 0.49 -0.75 4.29 4.23 2k7mA2 GLU 28 HB2 0.02 0.07 0.01 -0.04 2.09 2.15 2k7mA2 GLU 28 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 2k7mA2 GLU 28 HG2 0.01 -0.14 -0.10 -0.04 2.34 2.07 2k7mA2 GLU 28 HG3 0.01 0.07 0.00 -0.04 2.34 2.37 2k7mA2 LYS 29 H 0.08 0.22 -0.58 -0.55 8.42 7.59 2k7mA2 LYS 29 HA 0.11 0.24 0.72 -0.75 4.32 4.63 2k7mA2 LYS 29 HB2 0.10 0.05 0.06 -0.04 1.87 2.04 2k7mA2 LYS 29 HB3 0.08 0.02 -0.04 -0.04 1.79 1.81 2k7mA2 LYS 29 HG2 0.19 -0.08 -0.44 -0.04 1.46 1.09 2k7mA2 LYS 29 HG3 0.12 0.03 -0.11 -0.04 1.46 1.46 2k7mA2 LYS 29 HD2 0.06 0.04 -0.10 -0.04 1.69 1.65 2k7mA2 LYS 29 HD3 0.08 -0.08 -0.24 -0.04 1.68 1.40 2k7mA2 LYS 29 HE2 0.19 -0.12 -0.08 -0.04 2.99 2.94 2k7mA2 LYS 29 HE3 0.43 -0.08 -0.30 -0.04 2.99 3.00 2k7mA2 PHE 30 H 0.18 0.07 -0.19 -0.55 8.34 7.84 2k7mA2 PHE 30 HA -0.12 0.01 0.32 -0.75 4.62 4.09 2k7mA2 PHE 30 HB2 -0.00 0.06 -0.18 -0.04 3.15 2.98 2k7mA2 PHE 30 HB3 0.05 0.11 -0.16 -0.04 3.06 3.03 2k7mA2 PHE 30 HD2 0.01 -0.00 0.00 -0.04 7.28 7.25 2k7mA2 PHE 30 HE2 0.08 0.02 -0.03 -0.04 7.38 7.40 2k7mA2 PHE 30 HZ 0.20 0.03 -0.04 -0.04 7.32 7.47 2k7mA2 PHE 31 H -0.07 0.13 -0.02 -0.55 8.34 7.83 2k7mA2 PHE 31 HA -0.89 0.01 0.32 -0.75 4.62 3.31 2k7mA2 PHE 31 HB2 -0.34 0.36 0.15 -0.04 3.15 3.28 2k7mA2 PHE 31 HB3 -0.40 -0.06 -0.13 -0.04 3.06 2.43 2k7mA2 PHE 31 HD2 -0.79 0.12 -0.04 -0.04 7.28 6.53 2k7mA2 PHE 31 HE2 -0.42 0.05 -0.03 -0.04 7.38 6.94 2k7mA2 PHE 31 HZ -0.18 0.04 -0.02 -0.04 7.32 7.11 2k7mA2 SER 32 H 0.09 0.88 -0.07 -0.55 8.46 8.82 2k7mA2 SER 32 HA 0.08 0.19 0.35 -0.75 4.49 4.36 2k7mA2 SER 32 HB2 0.19 -0.03 -0.44 -0.04 3.95 3.63 2k7mA2 SER 32 HB3 0.23 -0.20 -0.01 -0.04 3.93 3.91 2k7mA2 ASP 33 H -0.05 0.41 0.69 -0.55 8.40 8.91 2k7mA2 ASP 33 HA -0.05 0.07 0.55 -0.75 4.63 4.45 2k7mA2 ASP 33 HB2 0.02 0.20 -0.10 -0.04 2.71 2.78 2k7mA2 ASP 33 HB3 0.06 -0.06 -0.15 -0.04 2.70 2.51 2k7mA2 PHE 34 H 0.14 0.04 0.28 -0.55 8.34 8.25 2k7mA2 PHE 34 HA 0.02 0.10 0.42 -0.75 4.62 4.40 2k7mA2 PHE 34 HB2 0.01 0.04 0.11 -0.04 3.15 3.26 2k7mA2 PHE 34 HB3 0.01 -0.02 0.15 -0.04 3.06 3.16 2k7mA2 PHE 34 HD2 0.01 -0.00 -0.19 -0.04 7.28 7.06 2k7mA2 PHE 34 HE2 -0.04 -0.10 -0.05 -0.04 7.38 7.15 2k7mA2 PHE 34 HZ -0.17 -0.01 0.03 -0.04 7.32 7.12 2k7mA2 SER 35 H -0.87 0.24 -0.28 -0.55 8.46 7.01 2k7mA2 SER 35 HA -0.12 0.22 0.35 -0.75 4.49 4.19 2k7mA2 SER 35 HB2 -0.43 -0.07 0.10 -0.04 3.95 3.50 2k7mA2 SER 35 HB3 -0.07 -0.04 0.14 -0.04 3.93 3.93 2k7mA2 ASN 36 H -0.16 0.40 -0.25 -0.55 8.53 7.97 2k7mA2 ASN 36 HA -0.25 -0.00 0.51 -0.75 4.76 4.26 2k7mA2 ASN 36 HB2 -0.10 0.04 -0.06 -0.04 2.88 2.72 2k7mA2 ASN 36 HB3 -0.09 0.07 0.16 -0.04 2.79 2.88 2k7mA2 ASN 36 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 2k7mA2 ASN 36 HD22 -0.06 0.01 -0.02 -0.04 7.74 7.63 2k7mA2 ASN 37 H -0.45 0.41 0.20 -0.55 8.53 8.15 2k7mA2 ASN 37 HA -0.17 0.30 0.82 -0.75 4.76 4.96 2k7mA2 ASN 37 HB2 -0.15 0.08 -0.10 -0.04 2.88 2.67 2k7mA2 ASN 37 HB3 -0.29 -0.06 0.05 -0.04 2.79 2.45 2k7mA2 ASN 37 HD21 -0.08 0.07 -0.01 -0.04 7.03 6.96 2k7mA2 ASN 37 HD22 -0.07 0.04 -0.05 -0.04 7.74 7.63 2k7mA2 MET 38 H -0.57 0.04 0.09 -0.55 8.47 7.48 2k7mA2 MET 38 HA -0.38 0.05 0.27 -0.75 4.52 3.71 2k7mA2 MET 38 HB2 -0.15 0.24 -0.07 -0.04 2.15 2.14 2k7mA2 MET 38 HB3 -0.12 0.03 0.12 -0.04 2.03 2.02 2k7mA2 MET 38 HG2 -0.12 0.01 -0.06 -0.04 2.63 2.43 2k7mA2 MET 38 HG3 -0.16 -0.06 -0.42 -0.04 2.56 1.89 2k7mA2 MET 38 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.00 2k7mA2 GLY 39 H -0.50 -0.08 -0.57 -0.55 8.43 6.74 2k7mA2 GLY 39 HA2 -0.17 -0.05 0.27 -0.51 4.01 3.55 2k7mA2 GLY 39 HA3 -0.12 0.16 0.48 -0.51 4.01 4.01 2k7mA2 SER 40 H -0.14 0.14 -0.15 -0.55 8.46 7.76 2k7mA2 SER 40 HA -0.05 0.25 0.76 -0.75 4.49 4.71 2k7mA2 SER 40 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 2k7mA2 SER 40 HB3 -0.05 -0.02 0.15 -0.04 3.93 3.98 2k7mA2 ARG 41 H -0.05 -0.02 -0.48 -0.55 8.46 7.36 2k7mA2 ARG 41 HA -0.02 -0.00 0.30 -0.75 4.34 3.86 2k7mA2 ARG 41 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 2k7mA2 ARG 41 HB3 0.01 0.02 -0.13 -0.04 1.80 1.66 2k7mA2 ARG 41 HG2 0.00 0.05 -0.00 -0.04 1.67 1.68 2k7mA2 ARG 41 HG3 -0.02 -0.12 0.00 -0.04 1.67 1.49 2k7mA2 ARG 41 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 2k7mA2 ARG 41 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 2k7mA2 LYS 42 H -0.01 0.11 0.05 -0.55 8.42 8.02 2k7mA2 LYS 42 HA -0.00 0.16 0.66 -0.75 4.32 4.38 2k7mA2 LYS 42 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 2k7mA2 LYS 42 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 2k7mA2 LYS 42 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2k7mA2 LYS 42 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.47 2k7mA2 LYS 42 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 2k7mA2 LYS 42 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 2k7mA2 LYS 42 HE2 -0.02 0.08 0.01 -0.04 2.99 3.02 2k7mA2 LYS 42 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2k7mA2 ASN 43 H 0.00 0.36 0.00 -0.55 8.53 8.35 2k7mA2 ASN 43 HA 0.01 0.02 0.31 -0.75 4.76 4.36 2k7mA2 ASN 43 HB2 0.01 0.00 -0.04 -0.04 2.88 2.81 2k7mA2 ASN 43 HB3 0.01 0.12 0.06 -0.04 2.79 2.94 2k7mA2 ASN 43 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 2k7mA2 ASN 43 HD22 0.02 -0.07 -0.08 -0.04 7.74 7.56 2k7mA2 PRO 44 HA 0.02 0.18 0.39 -0.51 4.44 4.52 2k7mA2 PRO 44 HB2 0.03 0.03 0.01 -0.04 2.28 2.30 2k7mA2 PRO 44 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.94 2k7mA2 PRO 44 HG2 0.03 0.02 -0.04 -0.04 2.03 2.00 2k7mA2 PRO 44 HG3 0.03 0.02 -0.03 -0.04 2.03 2.01 2k7mA2 PRO 44 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 2k7mA2 PRO 44 HD3 0.01 0.13 -0.11 -0.04 3.65 3.64 2k7mA2 ASP 45 H 0.02 0.17 -0.20 -0.55 8.40 7.84 2k7mA2 ASP 45 HA 0.02 0.24 0.54 -0.75 4.63 4.67 2k7mA2 ASP 45 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 2k7mA2 ASP 45 HB3 0.02 0.21 -0.12 -0.04 2.70 2.77 2k7mA2 PRO 46 HA 0.02 0.12 0.42 -0.51 4.44 4.49 2k7mA2 PRO 46 HB2 0.02 0.06 -0.00 -0.04 2.28 2.32 2k7mA2 PRO 46 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2k7mA2 PRO 46 HG2 0.02 0.10 0.07 -0.04 2.03 2.18 2k7mA2 PRO 46 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2k7mA2 PRO 46 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2k7mA2 PRO 46 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 2k7mA2 LEU 47 H 0.02 0.09 -0.45 -0.55 8.37 7.49 2k7mA2 LEU 47 HA 0.02 0.16 0.56 -0.75 4.35 4.33 2k7mA2 LEU 47 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.59 2k7mA2 LEU 47 HB3 0.02 0.07 0.03 -0.04 1.64 1.72 2k7mA2 LEU 47 HG 0.02 0.05 -0.03 -0.04 1.64 1.63 2k7mA2 LEU 47 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2k7mA2 LEU 47 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2k7mA2 ALA 48 H 0.02 0.15 -0.26 -0.55 8.40 7.77 2k7mA2 ALA 48 HA 0.02 0.14 0.51 -0.75 4.34 4.25 2k7mA2 ALA 48 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2k7mA2 THR 49 H 0.02 0.04 -0.71 -0.55 8.28 7.08 2k7mA2 THR 49 HA 0.01 0.17 0.72 -0.75 4.39 4.54 2k7mA2 THR 49 HB 0.02 0.14 0.18 -0.04 4.32 4.61 2k7mA2 THR 49 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18 2k7mA2 GLU 50 H 0.02 0.35 0.03 -0.55 8.60 8.46 2k7mA2 GLU 50 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2k7mA2 GLU 50 HB2 0.01 0.11 -0.34 -0.04 2.09 1.83 2k7mA2 GLU 50 HB3 0.01 0.12 -0.05 -0.04 1.99 2.03 2k7mA2 GLU 50 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 2k7mA2 GLU 50 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2k7mA2 GLU 51 H 0.01 0.30 -1.08 -0.55 8.60 7.29 2k7mA2 GLU 51 HA 0.01 0.10 0.51 -0.75 4.29 4.15 2k7mA2 GLU 51 HB2 0.02 -0.13 0.06 -0.04 2.09 2.00 2k7mA2 GLU 51 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 2k7mA2 GLU 51 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 2k7mA2 GLU 51 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2k7mA2 VAL 52 H 0.02 -0.01 -0.12 -0.55 8.24 7.57 2k7mA2 VAL 52 HA 0.02 -0.02 0.34 -0.75 4.13 3.71 2k7mA2 VAL 52 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 2k7mA2 VAL 52 HG13 0.01 0.03 -0.25 -0.04 0.97 0.72 2k7mA2 VAL 52 HG23 0.01 0.04 0.05 -0.04 0.95 1.02 2k7mA2 PRO 53 HA 0.01 0.14 0.26 -0.51 4.44 4.35 2k7mA2 PRO 53 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 2k7mA2 PRO 53 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 2k7mA2 PRO 53 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 2k7mA2 PRO 53 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 2k7mA2 PRO 53 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 2k7mA2 PRO 53 HD3 0.02 0.07 -0.04 -0.04 3.65 3.67 2k7mA2 ASN 54 H 0.01 0.06 -0.63 -0.55 8.53 7.43 2k7mA2 ASN 54 HA -0.00 0.16 0.93 -0.75 4.76 5.10 2k7mA2 ASN 54 HB2 0.00 0.07 -0.04 -0.04 2.88 2.88 2k7mA2 ASN 54 HB3 -0.01 -0.14 -0.15 -0.04 2.79 2.45 2k7mA2 ASN 54 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 2k7mA2 ASN 54 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 2k7mA2 GLN 55 H -0.00 0.17 0.12 -0.55 8.47 8.21 2k7mA2 GLN 55 HA 0.00 0.28 0.75 -0.75 4.36 4.64 2k7mA2 GLN 55 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 2k7mA2 GLN 55 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2k7mA2 GLN 55 HG2 0.00 0.00 -0.08 -0.04 2.40 2.28 2k7mA2 GLN 55 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.32 2k7mA2 GLN 55 HE21 0.00 -0.03 -0.23 -0.04 6.97 6.67 2k7mA2 GLN 55 HE22 0.01 0.36 -0.03 -0.04 7.69 7.99 2k7mA2 GLU 56 H -0.01 0.06 -0.23 -0.55 8.60 7.87 2k7mA2 GLU 56 HA -0.01 0.21 0.61 -0.75 4.29 4.35 2k7mA2 GLU 56 HB2 -0.02 -0.01 -0.00 -0.04 2.09 2.02 2k7mA2 GLU 56 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 2k7mA2 GLU 56 HG2 -0.02 0.04 0.02 -0.04 2.34 2.33 2k7mA2 GLU 56 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.30 2k7mA2 GLN 57 H -0.00 0.16 -0.92 -0.55 8.47 7.17 2k7mA2 GLN 57 HA 0.00 0.08 0.22 -0.75 4.36 3.91 2k7mA2 GLN 57 HB2 0.00 0.10 0.34 -0.04 2.15 2.55 2k7mA2 GLN 57 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.94 2k7mA2 GLN 57 HG2 0.00 0.03 -0.07 -0.04 2.40 2.32 2k7mA2 GLN 57 HG3 0.00 0.00 -0.34 -0.04 2.39 2.01 2k7mA2 GLN 57 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2k7mA2 GLN 57 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2k7mA2 ILE 58 H -0.00 0.61 -0.01 -0.55 8.25 8.29 2k7mA2 ILE 58 HA -0.01 0.02 0.32 -0.75 4.18 3.76 2k7mA2 ILE 58 HB -0.01 0.18 -0.09 -0.04 1.89 1.94 2k7mA2 ILE 58 HG12 -0.02 -0.14 -0.41 -0.04 1.49 0.88 2k7mA2 ILE 58 HG13 -0.04 -0.02 -0.12 -0.04 1.21 1.00 2k7mA2 ILE 58 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2k7mA2 ILE 58 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 2k7mA2 PRO 59 HA 0.01 0.18 0.51 -0.51 4.44 4.64 2k7mA2 PRO 59 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2k7mA2 PRO 59 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 2k7mA2 PRO 59 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 2k7mA2 PRO 59 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 2k7mA2 PRO 59 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 2k7mA2 PRO 59 HD3 0.00 0.07 0.21 -0.04 3.65 3.89 2k7mA2 GLU 60 H 0.01 0.10 -0.27 -0.55 8.60 7.90 2k7mA2 GLU 60 HA 0.03 0.23 0.93 -0.75 4.29 4.73 2k7mA2 GLU 60 HB2 0.03 -0.00 -0.10 -0.04 2.09 1.98 2k7mA2 GLU 60 HB3 0.02 0.09 -0.09 -0.04 1.99 1.96 2k7mA2 GLU 60 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.25 2k7mA2 GLU 60 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 2k7mA2 GLU 61 H 0.06 0.25 -0.03 -0.55 8.60 8.34 2k7mA2 GLU 61 HA -0.01 0.04 0.85 -0.75 4.29 4.42 2k7mA2 GLU 61 HB2 0.53 0.01 -0.00 -0.04 2.09 2.59 2k7mA2 GLU 61 HB3 0.18 0.05 0.04 -0.04 1.99 2.22 2k7mA2 GLU 61 HG2 0.10 0.00 0.12 -0.04 2.34 2.52 2k7mA2 GLU 61 HG3 0.14 0.02 0.09 -0.04 2.34 2.55 2k7mA2 GLY 62 H -0.01 0.00 0.15 -0.55 8.43 8.03 2k7mA2 GLY 62 HA2 0.15 0.28 0.78 -0.51 4.01 4.72 2k7mA2 GLY 62 HA3 0.09 0.01 0.28 -0.51 4.01 3.88 2k7mA2 PHE 63 H -0.07 -0.03 0.19 -0.55 8.34 7.88 2k7mA2 PHE 63 HA 0.06 0.05 0.30 -0.75 4.62 4.28 2k7mA2 PHE 63 HB2 0.03 0.22 -0.14 -0.04 3.15 3.22 2k7mA2 PHE 63 HB3 0.04 0.01 0.18 -0.04 3.06 3.25 2k7mA2 PHE 63 HD2 0.03 -0.03 -0.23 -0.04 7.28 7.01 2k7mA2 PHE 63 HE2 0.02 0.02 -0.03 -0.04 7.38 7.34 2k7mA2 PHE 63 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2k7mA2 ILE 64 H 0.10 0.00 -0.20 -0.55 8.25 7.61 2k7mA2 ILE 64 HA 0.12 0.14 0.20 -0.75 4.18 3.90 2k7mA2 ILE 64 HB 0.06 -0.10 0.01 -0.04 1.89 1.82 2k7mA2 ILE 64 HG12 0.11 -0.04 0.09 -0.04 1.49 1.61 2k7mA2 ILE 64 HG13 0.16 -0.05 0.15 -0.04 1.21 1.43 2k7mA2 ILE 64 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 2k7mA2 ILE 64 HD13 0.06 0.03 -0.00 -0.04 0.88 0.92 2k7mA2 HIS 65 H 0.19 0.27 0.25 -0.55 8.41 8.58 2k7mA2 HIS 65 HA 0.06 0.12 0.54 -0.75 4.63 4.61 2k7mA2 HIS 65 HB2 0.06 0.14 0.19 -0.04 3.26 3.62 2k7mA2 HIS 65 HB3 0.04 0.00 0.19 -0.04 3.20 3.39 2k7mA2 HIS 65 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 2k7mA2 HIS 65 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 2k7mA2 THR 66 H 0.06 0.26 -0.97 -0.55 8.28 7.09 2k7mA2 THR 66 HA 0.01 0.29 0.69 -0.75 4.39 4.64 2k7mA2 THR 66 HB 0.01 -0.03 0.19 -0.04 4.32 4.44 2k7mA2 THR 66 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 2k7mA2 GLN 67 H -0.07 0.21 -0.52 -0.55 8.47 7.54 2k7mA2 GLN 67 HA -0.03 0.09 0.23 -0.75 4.36 3.90 2k7mA2 GLN 67 HB2 -0.04 0.01 -0.17 -0.04 2.15 1.91 2k7mA2 GLN 67 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2k7mA2 GLN 67 HG2 0.02 0.04 0.08 -0.04 2.40 2.50 2k7mA2 GLN 67 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 2k7mA2 GLN 67 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2k7mA2 GLN 67 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 2k7mA2 TYR 68 H 0.07 -0.08 -0.54 -0.55 8.29 7.19 2k7mA2 TYR 68 HA -0.01 -0.04 0.21 -0.75 4.56 3.96 2k7mA2 TYR 68 HB2 -0.02 -0.06 -0.19 -0.04 3.06 2.75 2k7mA2 TYR 68 HB3 -0.02 0.34 0.05 -0.04 2.98 3.31 2k7mA2 TYR 68 HD2 -0.02 0.01 0.04 -0.04 7.15 7.14 2k7mA2 TYR 68 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81 2k7mA2 GLY 69 H 0.00 0.14 -0.62 -0.55 8.43 7.41 2k7mA2 GLY 69 HA2 -0.05 -0.08 0.30 -0.51 4.01 3.66 2k7mA2 GLY 69 HA3 -0.08 0.23 0.85 -0.51 4.01 4.50 2k7mA2 GLN 70 H -0.01 0.28 0.21 -0.55 8.47 8.40 2k7mA2 GLN 70 HA 0.01 0.12 0.36 -0.75 4.36 4.10 2k7mA2 GLN 70 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 2k7mA2 GLN 70 HB3 -0.00 -0.00 -0.00 -0.04 2.02 1.97 2k7mA2 GLN 70 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.32 2k7mA2 GLN 70 HG3 -0.00 -0.10 0.15 -0.04 2.39 2.39 2k7mA2 GLN 70 HE21 0.00 0.00 -0.07 -0.04 6.97 6.86 2k7mA2 GLN 70 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2k7mA2 LYS 71 H -0.01 -0.04 -0.22 -0.55 8.42 7.60 2k7mA2 LYS 71 HA 0.00 0.19 0.61 -0.75 4.32 4.37 2k7mA2 LYS 71 HB2 0.00 0.06 -0.01 -0.04 1.87 1.88 2k7mA2 LYS 71 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 2k7mA2 LYS 71 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.30 2k7mA2 LYS 71 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2k7mA2 LYS 71 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2k7mA2 LYS 71 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 2k7mA2 LYS 71 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2k7mA2 LYS 71 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2k7mA2 PRO 72 HA 0.01 0.09 0.54 -0.51 4.44 4.58 2k7mA2 PRO 72 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 2k7mA2 PRO 72 HB3 0.04 0.04 0.04 -0.04 2.02 2.09 2k7mA2 PRO 72 HG2 0.02 -0.01 0.11 -0.04 2.03 2.12 2k7mA2 PRO 72 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 2k7mA2 PRO 72 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 2k7mA2 PRO 72 HD3 0.01 0.28 0.43 -0.04 3.65 4.33 2k7mA2 GLU 73 H 0.00 0.21 0.13 -0.55 8.60 8.39 2k7mA2 GLU 73 HA 0.01 0.06 0.53 -0.75 4.29 4.13 2k7mA2 GLU 73 HB2 -0.01 -0.01 0.23 -0.04 2.09 2.26 2k7mA2 GLU 73 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 2k7mA2 GLU 73 HG2 -0.01 0.10 0.09 -0.04 2.34 2.47 2k7mA2 GLU 73 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2k7mA2 GLN 74 H 0.02 0.31 0.11 -0.55 8.47 8.36 2k7mA2 GLN 74 HA 0.03 0.12 0.86 -0.75 4.36 4.61 2k7mA2 GLN 74 HB2 0.04 0.06 0.16 -0.04 2.15 2.37 2k7mA2 GLN 74 HB3 0.07 -0.10 -0.02 -0.04 2.02 1.93 2k7mA2 GLN 74 HG2 0.04 -0.00 -0.49 -0.04 2.40 1.91 2k7mA2 GLN 74 HG3 0.08 0.22 -0.04 -0.04 2.39 2.61 2k7mA2 GLN 74 HE21 0.04 -0.06 -0.23 -0.04 6.97 6.68 2k7mA2 GLN 74 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 2k7mA2 PRO 75 HA 0.02 0.12 0.52 -0.51 4.44 4.59 2k7mA2 PRO 75 HB2 0.01 0.06 -0.13 -0.04 2.28 2.19 2k7mA2 PRO 75 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2k7mA2 PRO 75 HG2 0.01 0.03 -0.04 -0.04 2.03 1.98 2k7mA2 PRO 75 HG3 0.01 0.03 -0.04 -0.04 2.03 1.99 2k7mA2 PRO 75 HD2 0.01 0.03 -0.02 -0.04 3.68 3.66 2k7mA2 PRO 75 HD3 0.01 0.04 -0.73 -0.04 3.65 2.92 2k7mA2 SER 76 H 0.03 0.05 -0.24 -0.55 8.46 7.75 2k7mA2 SER 76 HA 0.04 -0.09 0.24 -0.75 4.49 3.93 2k7mA2 SER 76 HB2 0.01 0.29 0.19 -0.04 3.95 4.40 2k7mA2 SER 76 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 2k7mA2 GLY 77 H 0.05 0.09 -0.14 -0.55 8.43 7.88 2k7mA2 GLY 77 HA2 0.06 0.23 0.64 -0.51 4.01 4.44 2k7mA2 GLY 77 HA3 0.03 0.01 0.29 -0.51 4.01 3.83 2k7mA2 ALA 78 H 0.02 0.19 0.08 -0.55 8.40 8.14 2k7mA2 ALA 78 HA -0.02 0.01 0.56 -0.75 4.34 4.14 2k7mA2 ALA 78 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2k7mA2 SER 79 H -0.06 0.14 0.37 -0.55 8.46 8.36 2k7mA2 SER 79 HA -0.02 0.27 0.82 -0.75 4.49 4.80 2k7mA2 SER 79 HB2 0.03 -0.08 0.01 -0.04 3.95 3.88 2k7mA2 SER 79 HB3 -0.03 0.11 0.04 -0.04 3.93 4.01 2k7mA2 ALA 80 H -0.18 -0.04 0.22 -0.55 8.40 7.86 2k7mA2 ALA 80 HA -0.15 0.02 0.43 -0.75 4.34 3.88 2k7mA2 ALA 80 HB3 -0.08 0.09 0.01 -0.04 1.41 1.39 2k7mA2 GLY 81 H -0.30 0.14 0.14 -0.55 8.43 7.86 2k7mA2 GLY 81 HA2 -0.19 0.06 0.33 -0.51 4.01 3.70 2k7mA2 GLY 81 HA3 -0.14 0.18 0.66 -0.51 4.01 4.20 2k7mA2 HIS 82 H -0.36 -0.15 -0.80 -0.55 8.41 6.56 2k7mA2 HIS 82 HA -0.18 -0.04 0.12 -0.75 4.63 3.77 2k7mA2 HIS 82 HB2 -0.19 0.22 0.03 -0.04 3.26 3.28 2k7mA2 HIS 82 HB3 -0.21 0.01 0.12 -0.04 3.20 3.08 2k7mA2 HIS 82 HD2 -0.06 0.00 -0.02 -0.04 6.97 6.85 2k7mA2 HIS 82 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65 2k7mA2 ARG 83 H -0.22 0.19 -0.37 -0.55 8.46 7.51 2k7mA2 ARG 83 HA -0.54 0.11 0.31 -0.75 4.34 3.46 2k7mA2 ARG 83 HB2 -0.09 -0.11 0.10 -0.04 1.90 1.76 2k7mA2 ARG 83 HB3 -0.13 0.08 0.07 -0.04 1.80 1.77 2k7mA2 ARG 83 HG2 -0.12 0.02 0.08 -0.04 1.67 1.61 2k7mA2 ARG 83 HG3 -0.06 -0.11 -0.05 -0.04 1.67 1.41 2k7mA2 ARG 83 HD2 -0.09 0.43 0.25 -0.04 3.22 3.76 2k7mA2 ARG 83 HD3 -0.05 -0.06 0.10 -0.04 3.22 3.17 2k7mA2 PHE 84 H -0.04 0.13 0.10 -0.55 8.34 7.98 2k7mA2 PHE 84 HA 0.10 0.14 0.84 -0.75 4.62 4.95 2k7mA2 PHE 84 HB2 0.05 0.04 0.16 -0.04 3.15 3.36 2k7mA2 PHE 84 HB3 0.18 -0.06 0.20 -0.04 3.06 3.33 2k7mA2 PHE 84 HD2 -0.26 -0.08 0.00 -0.04 7.28 6.91 2k7mA2 PHE 84 HE2 -0.36 -0.03 -0.01 -0.04 7.38 6.93 2k7mA2 PHE 84 HZ -0.16 -0.02 0.00 -0.04 7.32 7.11 2k7mA2 PRO 85 HA 0.10 0.17 0.51 -0.51 4.44 4.70 2k7mA2 PRO 85 HB2 0.04 0.07 -0.04 -0.04 2.28 2.32 2k7mA2 PRO 85 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 2k7mA2 PRO 85 HG2 0.01 0.10 -0.01 -0.04 2.03 2.09 2k7mA2 PRO 85 HG3 0.01 0.02 0.01 -0.04 2.03 2.04 2k7mA2 PRO 85 HD2 0.04 0.08 -0.03 -0.04 3.68 3.72 2k7mA2 PRO 85 HD3 -0.02 -0.04 -0.60 -0.04 3.65 2.94 2k7mA2 GLN 86 H 0.11 0.13 -0.15 -0.55 8.47 8.02 2k7mA2 GLN 86 HA 0.08 0.23 0.74 -0.75 4.36 4.66 2k7mA2 GLN 86 HB2 0.11 0.04 -0.03 -0.04 2.15 2.24 2k7mA2 GLN 86 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 2k7mA2 GLN 86 HG2 0.05 0.03 -0.04 -0.04 2.40 2.40 2k7mA2 GLN 86 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.35 2k7mA2 GLN 86 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.90 2k7mA2 GLN 86 HE22 0.05 0.28 0.06 -0.04 7.69 8.05 2k7mA2 GLY 87 H 0.18 0.07 -0.64 -0.55 8.43 7.49 2k7mA2 GLY 87 HA2 0.19 0.03 0.29 -0.51 4.01 4.00 2k7mA2 GLY 87 HA3 0.06 0.12 0.47 -0.51 4.01 4.16 2k7mA2 TYR 88 H 0.61 0.07 0.02 -0.55 8.29 8.44 2k7mA2 TYR 88 HA 0.19 0.02 0.18 -0.75 4.56 4.20 2k7mA2 TYR 88 HB2 0.16 -0.04 0.00 -0.04 3.06 3.14 2k7mA2 TYR 88 HB3 0.24 0.12 0.08 -0.04 2.98 3.39 2k7mA2 TYR 88 HD2 0.21 -0.08 0.00 -0.04 7.15 7.23 2k7mA2 TYR 88 HE2 -0.06 0.12 -0.03 -0.04 6.85 6.84 2k7mA2 HIS 89 H 0.32 0.13 0.10 -0.55 8.41 8.42 2k7mA2 HIS 89 HA -0.09 0.19 0.53 -0.75 4.63 4.50 2k7mA2 HIS 89 HB2 0.02 -0.04 0.06 -0.04 3.26 3.27 2k7mA2 HIS 89 HB3 -0.01 0.02 0.16 -0.04 3.20 3.33 2k7mA2 HIS 89 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.92 2k7mA2 HIS 89 HE1 0.01 0.07 0.03 -0.04 7.75 7.82 2k7mA2 SER 90 H 0.19 0.01 -0.80 -0.55 8.46 7.31 2k7mA2 SER 90 HA 0.11 0.20 0.37 -0.75 4.49 4.41 2k7mA2 SER 90 HB2 0.44 0.02 -0.14 -0.04 3.95 4.22 2k7mA2 SER 90 HB3 0.15 0.09 -0.10 -0.04 3.93 4.03 2k7mA2 ASP 91 H -0.05 0.13 -0.20 -0.55 8.40 7.73 2k7mA2 ASP 91 HA -0.03 0.01 0.19 -0.75 4.63 4.05 2k7mA2 ASP 91 HB2 -0.05 0.04 -0.11 -0.04 2.71 2.54 2k7mA2 ASP 91 HB3 0.01 0.27 0.17 -0.04 2.70 3.12 2k7mA2 LYS 92 H 0.06 0.59 0.21 -0.55 8.42 8.72 2k7mA2 LYS 92 HA 0.05 0.08 0.37 -0.75 4.32 4.06 2k7mA2 LYS 92 HB2 0.10 0.10 0.17 -0.04 1.87 2.20 2k7mA2 LYS 92 HB3 0.04 0.00 0.01 -0.04 1.79 1.81 2k7mA2 LYS 92 HG2 0.06 0.07 -0.10 -0.04 1.46 1.44 2k7mA2 LYS 92 HG3 0.14 -0.15 -0.68 -0.04 1.46 0.73 2k7mA2 LYS 92 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 2k7mA2 LYS 92 HD3 0.05 -0.03 -0.14 -0.04 1.68 1.53 2k7mA2 LYS 92 HE2 0.22 -0.08 -0.24 -0.04 2.99 2.85 2k7mA2 LYS 92 HE3 0.08 0.06 -0.08 -0.04 2.99 3.01 2k7mA2 ARG 93 H 0.08 0.59 0.21 -0.55 8.46 8.79 2k7mA2 ARG 93 HA 0.02 0.16 0.85 -0.75 4.34 4.61 2k7mA2 ARG 93 HB2 0.02 0.02 0.16 -0.04 1.90 2.07 2k7mA2 ARG 93 HB3 0.01 -0.03 0.21 -0.04 1.80 1.95 2k7mA2 ARG 93 HG2 0.01 -0.03 0.00 -0.04 1.67 1.62 2k7mA2 ARG 93 HG3 0.01 0.10 -0.04 -0.04 1.67 1.70 2k7mA2 ARG 93 HD2 0.03 -0.18 -0.35 -0.04 3.22 2.68 2k7mA2 ARG 93 HD3 0.01 0.00 -0.06 -0.04 3.22 3.14 2k7mA2 ARG 94 H 0.03 0.09 -0.39 -0.55 8.46 7.63 2k7mA2 ARG 94 HA -0.00 0.04 0.31 -0.75 4.34 3.94 2k7mA2 ARG 94 HB2 0.01 0.27 0.14 -0.04 1.90 2.27 2k7mA2 ARG 94 HB3 -0.00 -0.13 0.10 -0.04 1.80 1.73 2k7mA2 ARG 94 HG2 0.01 -0.03 -0.35 -0.04 1.67 1.25 2k7mA2 ARG 94 HG3 -0.00 0.03 -0.10 -0.04 1.67 1.56 2k7mA2 ARG 94 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2k7mA2 ARG 94 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2k7mA2 LEU 95 H -0.02 0.20 0.13 -0.55 8.37 8.13 2k7mA2 LEU 95 HA 0.05 0.22 0.39 -0.75 4.35 4.25 2k7mA2 LEU 95 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 2k7mA2 LEU 95 HB3 -0.08 0.02 0.21 -0.04 1.64 1.76 2k7mA2 LEU 95 HG -0.16 0.05 0.03 -0.04 1.64 1.52 2k7mA2 LEU 95 HD13 -0.40 0.03 -0.03 -0.04 0.93 0.49 2k7mA2 LEU 95 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 2k7mA2 SER 96 H 0.01 0.30 -0.95 -0.55 8.46 7.27 2k7mA2 SER 96 HA -0.01 0.11 0.32 -0.75 4.49 4.15 2k7mA2 SER 96 HB2 -0.04 0.04 -0.09 -0.04 3.95 3.82 2k7mA2 SER 96 HB3 -0.03 0.18 0.21 -0.04 3.93 4.24 2k7mA2 LYS 97 H -0.02 0.76 -0.49 -0.55 8.42 8.11 2k7mA2 LYS 97 HA -0.02 0.16 0.54 -0.75 4.32 4.25 2k7mA2 LYS 97 HB2 -0.02 0.01 -0.11 -0.04 1.87 1.71 2k7mA2 LYS 97 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 2k7mA2 LYS 97 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2k7mA2 LYS 97 HG3 -0.02 0.12 0.07 -0.04 1.46 1.59 2k7mA2 LYS 97 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2k7mA2 LYS 97 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2k7mA2 LYS 97 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2k7mA2 LYS 97 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2k7mA2 ALA 98 H -0.02 -0.04 -0.68 -0.55 8.40 7.12 2k7mA2 ALA 98 HA -0.02 -0.06 0.26 -0.75 4.34 3.77 2k7mA2 ALA 98 HB3 -0.01 0.09 0.01 -0.04 1.41 1.46 2k7mA2 SER 99 H -0.02 0.43 0.20 -0.55 8.46 8.53 2k7mA2 SER 99 HA -0.02 0.05 0.46 -0.75 4.49 4.22 2k7mA2 SER 99 HB2 -0.02 0.20 -0.14 -0.04 3.95 3.95 2k7mA2 SER 99 HB3 -0.02 0.03 0.07 -0.04 3.93 3.98 2k7mA2 SER 100 H -0.02 0.21 0.05 -0.55 8.46 8.15 2k7mA2 SER 100 HA -0.01 0.20 0.72 -0.75 4.49 4.64 2k7mA2 SER 100 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 2k7mA2 SER 100 HB3 -0.01 0.03 0.16 -0.04 3.93 4.06 2k7mA2 LYS 101 H -0.02 -0.11 -0.46 -0.55 8.42 7.28 2k7mA2 LYS 101 HA -0.01 0.24 0.74 -0.75 4.32 4.53 2k7mA2 LYS 101 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.73 2k7mA2 LYS 101 HB3 -0.01 0.10 -0.24 -0.04 1.79 1.60 2k7mA2 LYS 101 HG2 -0.02 0.08 -0.10 -0.04 1.46 1.38 2k7mA2 LYS 101 HG3 -0.01 0.08 -0.15 -0.04 1.46 1.33 2k7mA2 LYS 101 HD2 -0.02 -0.22 -0.38 -0.04 1.69 1.03 2k7mA2 LYS 101 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 2k7mA2 LYS 101 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2k7mA2 LYS 101 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.93 2k7mA2 ALA 102 H -0.01 -0.00 -0.08 -0.55 8.40 7.76 2k7mA2 ALA 102 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2k7mA2 ALA 102 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 2k7mA2 ARG 103 H -0.01 0.41 0.20 -0.55 8.46 8.51 2k7mA2 ARG 103 HA -0.01 0.19 0.52 -0.75 4.34 4.29 2k7mA2 ARG 103 HB2 -0.01 -0.16 0.13 -0.04 1.90 1.82 2k7mA2 ARG 103 HB3 -0.01 0.02 0.00 -0.04 1.80 1.78 2k7mA2 ARG 103 HG2 -0.01 0.17 -0.01 -0.04 1.67 1.78 2k7mA2 ARG 103 HG3 -0.01 -0.07 -0.32 -0.04 1.67 1.23 2k7mA2 ARG 103 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.10 2k7mA2 ARG 103 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2k7mA2 SER 104 H -0.01 0.05 0.10 -0.55 8.46 8.06 2k7mA2 SER 104 HA -0.01 -0.02 -0.05 -0.75 4.49 3.66 2k7mA2 SER 104 HB2 -0.01 -0.04 -0.20 -0.04 3.95 3.67 2k7mA2 SER 104 HB3 -0.01 0.16 0.20 -0.04 3.93 4.25 2k7mA2 ASP 105 H -0.00 -0.05 -0.22 -0.55 8.40 7.58 2k7mA2 ASP 105 HA -0.00 0.15 0.05 -0.75 4.63 4.07 2k7mA2 ASP 105 HB2 -0.00 -0.02 0.01 -0.04 2.71 2.65 2k7mA2 ASP 105 HB3 -0.00 -0.10 0.06 -0.04 2.70 2.62 2k7mA2 ASP 106 H -0.00 -0.01 -0.11 -0.55 8.40 7.72 2k7mA2 ASP 106 HA -0.00 0.11 0.51 -0.75 4.63 4.49 2k7mA2 ASP 106 HB2 -0.00 -0.20 0.18 -0.04 2.71 2.65 2k7mA2 ASP 106 HB3 -0.00 0.04 0.06 -0.04 2.70 2.75 2k7mA2 LEU 107 H -0.00 0.03 -0.02 -0.55 8.37 7.83 2k7mA2 LEU 107 HA -0.00 0.25 0.66 -0.75 4.35 4.50 2k7mA2 LEU 107 HB2 -0.00 -0.16 0.08 -0.04 1.64 1.52 2k7mA2 LEU 107 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 2k7mA2 LEU 107 HG -0.00 -0.02 -0.52 -0.04 1.64 1.06 2k7mA2 LEU 107 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2k7mA2 LEU 107 HD23 -0.00 0.04 0.09 -0.04 0.89 0.98 2k7mA2 SER 108 H -0.00 0.07 0.14 -0.55 8.46 8.12 2k7mA2 SER 108 HA -0.00 0.30 0.87 -0.75 4.49 4.90 2k7mA2 SER 108 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2k7mA2 SER 108 HB3 -0.00 -0.08 0.17 -0.04 3.93 3.98 2k7mA2 VAL 109 H -0.00 0.17 0.08 -0.55 8.24 7.94 2k7mA2 VAL 109 HA -0.00 0.17 0.49 -0.75 4.13 4.03 2k7mA2 VAL 109 HB -0.00 -0.11 -0.04 -0.04 2.12 1.92 2k7mA2 VAL 109 HG13 -0.01 0.06 0.03 -0.04 0.97 1.02 2k7mA2 VAL 109 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99