============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 83.702 20.414 -17.536 -99.200 -91.000 HIS 38 0.900 63.344 -6.581 -0.295 -99.200 -91.000 PHE 45 1.000 71.824 -6.904 -10.846 -99.200 -91.000 PHE 46 1.000 70.804 -2.373 -15.311 -99.200 -91.000 TRP 58 1.040 70.152 -13.392 -19.714 -99.200 -91.000 TRP6 58 1.020 70.069 -15.485 -20.876 -99.200 -91.000 TYR 60 0.840 64.734 -17.286 -19.786 -99.200 -91.000 HIS 64 0.900 66.859 -21.532 -14.474 -99.200 -91.000 HIS 72 0.900 69.003 -23.238 -0.137 -99.200 -91.000 HIS 92 0.900 85.231 -5.407 -2.490 -99.200 -91.000 TYR 104 0.840 85.416 -1.224 14.853 -99.200 -91.000 TYR 125 0.840 80.093 -15.020 -0.948 -99.200 -91.000 PHE 127 1.000 82.385 -10.202 -2.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3mA6 MET 1 H -0.00 0.00 0.05 -0.55 8.47 7.97 2k3mA6 MET 1 HA 0.01 -0.01 0.16 -0.75 4.52 3.92 2k3mA6 MET 1 HB2 0.07 -0.10 -0.13 -0.04 2.15 1.95 2k3mA6 MET 1 HB3 0.01 0.03 0.04 -0.04 2.03 2.07 2k3mA6 MET 1 HG2 -0.08 0.00 -0.07 -0.04 2.63 2.44 2k3mA6 MET 1 HG3 -0.07 0.03 -0.00 -0.04 2.56 2.47 2k3mA6 MET 1 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 2k3mA6 SER 2 H 0.03 0.17 0.07 -0.55 8.46 8.19 2k3mA6 SER 2 HA 0.02 0.15 0.53 -0.75 4.49 4.43 2k3mA6 SER 2 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 2k3mA6 SER 2 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 2k3mA6 ASP 3 H 0.07 -0.04 -0.75 -0.55 8.40 7.13 2k3mA6 ASP 3 HA 0.06 0.02 0.28 -0.75 4.63 4.24 2k3mA6 ASP 3 HB2 0.03 -0.05 -0.04 -0.04 2.71 2.61 2k3mA6 ASP 3 HB3 0.03 0.17 0.40 -0.04 2.70 3.27 2k3mA6 PHE 4 H 0.12 0.28 0.13 -0.55 8.34 8.31 2k3mA6 PHE 4 HA 0.00 0.14 0.64 -0.75 4.62 4.64 2k3mA6 PHE 4 HB2 0.00 0.06 -0.21 -0.04 3.15 2.95 2k3mA6 PHE 4 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 2k3mA6 PHE 4 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 2k3mA6 PHE 4 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.24 2k3mA6 PHE 4 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 2k3mA6 ASP 5 H -1.33 0.30 0.17 -0.55 8.40 7.00 2k3mA6 ASP 5 HA -0.17 0.10 0.65 -0.75 4.63 4.45 2k3mA6 ASP 5 HB2 -0.23 0.02 -0.05 -0.04 2.71 2.41 2k3mA6 ASP 5 HB3 -0.14 -0.08 -0.08 -0.04 2.70 2.36 2k3mA6 THR 6 H -0.10 0.10 0.14 -0.55 8.28 7.87 2k3mA6 THR 6 HA -0.12 0.30 0.73 -0.75 4.39 4.55 2k3mA6 THR 6 HB 0.01 -0.15 0.09 -0.04 4.32 4.23 2k3mA6 THR 6 HG23 0.08 0.01 0.13 -0.04 1.22 1.39 2k3mA6 GLU 7 H -0.01 0.24 0.17 -0.55 8.60 8.45 2k3mA6 GLU 7 HA -0.04 0.10 0.42 -0.75 4.29 4.03 2k3mA6 GLU 7 HB2 -0.01 0.10 0.15 -0.04 2.09 2.30 2k3mA6 GLU 7 HB3 -0.00 -0.04 0.21 -0.04 1.99 2.11 2k3mA6 GLU 7 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.07 2k3mA6 GLU 7 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 2k3mA6 ARG 8 H -0.01 0.12 -0.00 -0.55 8.46 8.01 2k3mA6 ARG 8 HA -0.01 0.15 0.36 -0.75 4.34 4.08 2k3mA6 ARG 8 HB2 -0.00 0.11 -0.00 -0.04 1.90 1.96 2k3mA6 ARG 8 HB3 -0.00 0.10 0.11 -0.04 1.80 1.97 2k3mA6 ARG 8 HG2 0.01 0.09 0.10 -0.04 1.67 1.83 2k3mA6 ARG 8 HG3 -0.00 -0.35 0.07 -0.04 1.67 1.35 2k3mA6 ARG 8 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 2k3mA6 ARG 8 HD3 0.01 0.10 0.03 -0.04 3.22 3.32 2k3mA6 VAL 9 H -0.02 0.01 -0.21 -0.55 8.24 7.47 2k3mA6 VAL 9 HA -0.02 0.13 0.45 -0.75 4.13 3.93 2k3mA6 VAL 9 HB -0.04 0.09 0.04 -0.04 2.12 2.18 2k3mA6 VAL 9 HG13 -0.00 0.04 0.04 -0.04 0.97 1.00 2k3mA6 VAL 9 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 2k3mA6 SER 10 H -0.07 0.78 -0.04 -0.55 8.46 8.58 2k3mA6 SER 10 HA -0.08 0.01 0.38 -0.75 4.49 4.05 2k3mA6 SER 10 HB2 -0.16 0.00 -0.24 -0.04 3.95 3.51 2k3mA6 SER 10 HB3 -0.08 -0.14 -0.04 -0.04 3.93 3.63 2k3mA6 ARG 11 H -0.04 0.38 0.12 -0.55 8.46 8.36 2k3mA6 ARG 11 HA -0.02 -0.03 0.49 -0.75 4.34 4.02 2k3mA6 ARG 11 HB2 -0.02 -0.10 0.19 -0.04 1.90 1.93 2k3mA6 ARG 11 HB3 -0.01 0.04 0.07 -0.04 1.80 1.85 2k3mA6 ARG 11 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.62 2k3mA6 ARG 11 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 2k3mA6 ARG 11 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.21 2k3mA6 ARG 11 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 2k3mA6 ALA 12 H -0.02 0.49 -0.30 -0.55 8.40 8.03 2k3mA6 ALA 12 HA -0.01 -0.04 0.47 -0.75 4.34 4.01 2k3mA6 ALA 12 HB3 -0.01 -0.06 0.12 -0.04 1.41 1.43 2k3mA6 VAL 13 H -0.02 0.81 0.06 -0.55 8.24 8.54 2k3mA6 VAL 13 HA -0.01 -0.02 0.48 -0.75 4.13 3.82 2k3mA6 VAL 13 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 2k3mA6 VAL 13 HG13 -0.02 -0.09 0.07 -0.04 0.97 0.89 2k3mA6 VAL 13 HG23 -0.04 -0.06 0.10 -0.04 0.95 0.91 2k3mA6 ALA 14 H -0.03 0.95 0.08 -0.55 8.40 8.85 2k3mA6 ALA 14 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 2k3mA6 ALA 14 HB3 -0.02 -0.06 0.11 -0.04 1.41 1.39 2k3mA6 ALA 15 H -0.01 0.27 0.03 -0.55 8.40 8.14 2k3mA6 ALA 15 HA -0.00 -0.04 0.41 -0.75 4.34 3.95 2k3mA6 ALA 15 HB3 -0.00 -0.05 0.17 -0.04 1.41 1.48 2k3mA6 ALA 16 H -0.01 0.43 0.03 -0.55 8.40 8.30 2k3mA6 ALA 16 HA -0.00 -0.36 0.48 -0.75 4.34 3.71 2k3mA6 ALA 16 HB3 -0.00 -0.04 0.15 -0.04 1.41 1.47 2k3mA6 LEU 17 H -0.01 0.38 0.06 -0.55 8.37 8.25 2k3mA6 LEU 17 HA -0.00 -0.09 0.38 -0.75 4.35 3.88 2k3mA6 LEU 17 HB2 -0.01 -0.17 0.24 -0.04 1.64 1.66 2k3mA6 LEU 17 HB3 -0.01 0.04 0.14 -0.04 1.64 1.78 2k3mA6 LEU 17 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 2k3mA6 LEU 17 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 2k3mA6 LEU 17 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 2k3mA6 VAL 18 H -0.00 0.58 0.08 -0.55 8.24 8.35 2k3mA6 VAL 18 HA 0.00 -0.02 0.60 -0.75 4.13 3.96 2k3mA6 VAL 18 HB 0.00 -0.10 0.06 -0.04 2.12 2.05 2k3mA6 VAL 18 HG13 -0.00 -0.07 0.10 -0.04 0.97 0.96 2k3mA6 VAL 18 HG23 0.00 -0.11 -0.03 -0.04 0.95 0.78 2k3mA6 GLY 19 H 0.00 0.22 0.16 -0.55 8.43 8.26 2k3mA6 GLY 19 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 2k3mA6 GLY 19 HA3 0.01 -0.05 0.49 -0.51 4.01 3.95 2k3mA6 PRO 20 HA 0.01 0.19 0.56 -0.51 4.44 4.70 2k3mA6 PRO 20 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.23 2k3mA6 PRO 20 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2k3mA6 PRO 20 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 2k3mA6 PRO 20 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2k3mA6 PRO 20 HD2 0.01 -0.02 0.22 -0.04 3.68 3.84 2k3mA6 PRO 20 HD3 0.02 0.12 0.23 -0.04 3.65 3.98 2k3mA6 GLY 21 H 0.01 0.18 -0.03 -0.55 8.43 8.04 2k3mA6 GLY 21 HA2 0.00 0.07 0.44 -0.51 4.01 4.01 2k3mA6 GLY 21 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2k3mA6 GLY 22 H 0.00 0.14 0.05 -0.55 8.43 8.07 2k3mA6 GLY 22 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 2k3mA6 GLY 22 HA3 -0.00 0.06 0.02 -0.51 4.01 3.58 2k3mA6 VAL 23 H 0.00 0.60 -0.28 -0.55 8.24 8.02 2k3mA6 VAL 23 HA 0.00 -0.06 0.40 -0.75 4.13 3.72 2k3mA6 VAL 23 HB 0.01 0.05 0.10 -0.04 2.12 2.24 2k3mA6 VAL 23 HG13 0.00 -0.05 0.06 -0.04 0.97 0.94 2k3mA6 VAL 23 HG23 0.01 0.06 0.13 -0.04 0.95 1.11 2k3mA6 ALA 24 H 0.00 0.18 -0.61 -0.55 8.40 7.43 2k3mA6 ALA 24 HA -0.00 -0.05 0.44 -0.75 4.34 3.98 2k3mA6 ALA 24 HB3 0.00 -0.02 0.16 -0.04 1.41 1.51 2k3mA6 LEU 25 H 0.00 0.48 0.08 -0.55 8.37 8.39 2k3mA6 LEU 25 HA -0.00 -0.00 0.44 -0.75 4.35 4.04 2k3mA6 LEU 25 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 2k3mA6 LEU 25 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 2k3mA6 LEU 25 HG -0.00 0.08 0.12 -0.04 1.64 1.79 2k3mA6 LEU 25 HD13 -0.00 -0.03 -0.22 -0.04 0.93 0.64 2k3mA6 LEU 25 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2k3mA6 VAL 26 H -0.00 0.59 -0.11 -0.55 8.24 8.17 2k3mA6 VAL 26 HA -0.00 -0.00 0.40 -0.75 4.13 3.78 2k3mA6 VAL 26 HB -0.00 0.09 0.16 -0.04 2.12 2.33 2k3mA6 VAL 26 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2k3mA6 VAL 26 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2k3mA6 VAL 27 H -0.00 0.63 0.03 -0.55 8.24 8.35 2k3mA6 VAL 27 HA -0.01 -0.02 0.43 -0.75 4.13 3.79 2k3mA6 VAL 27 HB -0.00 0.05 0.19 -0.04 2.12 2.32 2k3mA6 VAL 27 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2k3mA6 VAL 27 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.90 2k3mA6 LYS 28 H -0.00 0.60 -0.26 -0.55 8.42 8.20 2k3mA6 LYS 28 HA -0.01 -0.08 0.42 -0.75 4.32 3.89 2k3mA6 LYS 28 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 2k3mA6 LYS 28 HB3 -0.00 -0.02 0.23 -0.04 1.79 1.96 2k3mA6 LYS 28 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2k3mA6 LYS 28 HG3 -0.00 0.01 -0.24 -0.04 1.46 1.19 2k3mA6 LYS 28 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.61 2k3mA6 LYS 28 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2k3mA6 LYS 28 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2k3mA6 LYS 28 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2k3mA6 VAL 29 H -0.00 0.66 0.06 -0.55 8.24 8.40 2k3mA6 VAL 29 HA -0.00 -0.01 0.43 -0.75 4.13 3.80 2k3mA6 VAL 29 HB -0.00 0.09 0.17 -0.04 2.12 2.34 2k3mA6 VAL 29 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2k3mA6 VAL 29 HG23 -0.00 -0.04 0.07 -0.04 0.95 0.93 2k3mA6 CYS 30 H -0.01 0.69 -0.05 -0.55 8.50 8.59 2k3mA6 CYS 30 HA -0.01 -0.02 0.39 -0.75 4.58 4.20 2k3mA6 CYS 30 HB2 -0.00 -0.08 0.11 -0.04 2.97 2.95 2k3mA6 CYS 30 HB3 -0.01 -0.03 0.15 -0.04 2.97 3.04 2k3mA6 ALA 31 H -0.01 0.32 -0.01 -0.55 8.40 8.15 2k3mA6 ALA 31 HA -0.02 -0.05 0.34 -0.75 4.34 3.85 2k3mA6 ALA 31 HB3 -0.03 -0.07 -0.02 -0.04 1.41 1.26 2k3mA6 GLY 32 H -0.01 0.43 -0.17 -0.55 8.43 8.13 2k3mA6 GLY 32 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 2k3mA6 GLY 32 HA3 -0.01 0.06 0.48 -0.51 4.01 4.03 2k3mA6 LEU 33 H -0.01 0.11 0.04 -0.55 8.37 7.96 2k3mA6 LEU 33 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 2k3mA6 LEU 33 HB2 -0.00 0.39 0.35 -0.04 1.64 2.34 2k3mA6 LEU 33 HB3 0.00 -0.20 0.06 -0.04 1.64 1.46 2k3mA6 LEU 33 HG -0.00 -0.02 -0.17 -0.04 1.64 1.40 2k3mA6 LEU 33 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2k3mA6 LEU 33 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 2k3mA6 PRO 34 HA -0.03 0.20 0.31 -0.51 4.44 4.41 2k3mA6 PRO 34 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 2k3mA6 PRO 34 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 2k3mA6 PRO 34 HG2 -0.00 -0.00 -0.06 -0.04 2.03 1.92 2k3mA6 PRO 34 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 2k3mA6 PRO 34 HD2 -0.01 0.04 0.15 -0.04 3.68 3.82 2k3mA6 PRO 34 HD3 -0.01 0.10 0.12 -0.04 3.65 3.82 2k3mA6 GLY 35 H 0.01 -0.06 -0.61 -0.55 8.43 7.23 2k3mA6 GLY 35 HA2 0.05 0.00 0.39 -0.51 4.01 3.95 2k3mA6 GLY 35 HA3 0.03 -0.11 0.28 -0.51 4.01 3.70 2k3mA6 VAL 36 H 0.04 0.05 -0.12 -0.55 8.24 7.65 2k3mA6 VAL 36 HA 0.21 0.13 0.54 -0.75 4.13 4.25 2k3mA6 VAL 36 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 2k3mA6 VAL 36 HG13 0.01 0.04 0.03 -0.04 0.97 1.01 2k3mA6 VAL 36 HG23 0.09 0.04 0.09 -0.04 0.95 1.13 2k3mA6 ILE 37 H 0.04 0.02 0.08 -0.55 8.25 7.84 2k3mA6 ILE 37 HA -0.06 -0.04 0.34 -0.75 4.18 3.67 2k3mA6 ILE 37 HB -0.07 0.13 -0.30 -0.04 1.89 1.61 2k3mA6 ILE 37 HG12 -0.04 0.05 0.04 -0.04 1.49 1.49 2k3mA6 ILE 37 HG13 -0.06 -0.06 -0.00 -0.04 1.21 1.05 2k3mA6 ILE 37 HG23 -0.22 0.05 0.13 -0.04 0.93 0.86 2k3mA6 ILE 37 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.56 2k3mA6 HIS 38 H 0.05 0.15 0.08 -0.55 8.41 8.14 2k3mA6 HIS 38 HA 0.02 0.16 0.76 -0.75 4.63 4.82 2k3mA6 HIS 38 HB2 0.01 -0.07 -0.04 -0.04 3.26 3.12 2k3mA6 HIS 38 HB3 0.02 0.00 -0.12 -0.04 3.20 3.06 2k3mA6 HIS 38 HD2 0.01 -0.25 -0.44 -0.04 6.97 6.25 2k3mA6 HIS 38 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.61 2k3mA6 THR 39 H 0.08 0.21 0.04 -0.55 8.28 8.06 2k3mA6 THR 39 HA 0.05 0.20 0.86 -0.75 4.39 4.74 2k3mA6 THR 39 HB 0.02 0.01 0.02 -0.04 4.32 4.33 2k3mA6 THR 39 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 2k3mA6 PRO 40 HA 0.04 0.06 0.29 -0.51 4.44 4.32 2k3mA6 PRO 40 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 2k3mA6 PRO 40 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 2k3mA6 PRO 40 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2k3mA6 PRO 40 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2k3mA6 PRO 40 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2k3mA6 PRO 40 HD3 0.04 0.25 0.21 -0.04 3.65 4.12 2k3mA6 ALA 41 H 0.04 0.07 -0.63 -0.55 8.40 7.33 2k3mA6 ALA 41 HA 0.04 0.16 0.91 -0.75 4.34 4.69 2k3mA6 ALA 41 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 2k3mA6 ARG 42 H 0.05 0.29 0.22 -0.55 8.46 8.46 2k3mA6 ARG 42 HA 0.04 0.11 0.49 -0.75 4.34 4.22 2k3mA6 ARG 42 HB2 0.06 0.21 -0.19 -0.04 1.90 1.93 2k3mA6 ARG 42 HB3 0.08 -0.00 -0.13 -0.04 1.80 1.70 2k3mA6 ARG 42 HG2 0.09 -0.01 -0.15 -0.04 1.67 1.56 2k3mA6 ARG 42 HG3 0.05 -0.09 0.14 -0.04 1.67 1.72 2k3mA6 ARG 42 HD2 0.05 0.04 -0.04 -0.04 3.22 3.22 2k3mA6 ARG 42 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2k3mA6 ARG 43 H 0.04 0.22 0.10 -0.55 8.46 8.28 2k3mA6 ARG 43 HA 0.04 0.06 0.41 -0.75 4.34 4.10 2k3mA6 ARG 43 HB2 -0.02 -0.04 0.18 -0.04 1.90 1.98 2k3mA6 ARG 43 HB3 0.06 0.31 0.22 -0.04 1.80 2.34 2k3mA6 ARG 43 HG2 -0.15 0.02 0.15 -0.04 1.67 1.65 2k3mA6 ARG 43 HG3 0.05 -0.01 0.24 -0.04 1.67 1.91 2k3mA6 ARG 43 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 2k3mA6 ARG 43 HD3 -0.13 -0.01 0.06 -0.04 3.22 3.11 2k3mA6 GLY 44 H 0.10 0.37 -1.43 -0.55 8.43 6.92 2k3mA6 GLY 44 HA2 0.12 0.00 0.30 -0.51 4.01 3.92 2k3mA6 GLY 44 HA3 0.14 0.04 0.38 -0.51 4.01 4.06 2k3mA6 PHE 45 H 0.24 0.73 -1.32 -0.55 8.34 7.44 2k3mA6 PHE 45 HA 0.08 0.13 0.27 -0.75 4.62 4.34 2k3mA6 PHE 45 HB2 0.05 0.18 -0.10 -0.04 3.15 3.23 2k3mA6 PHE 45 HB3 0.10 -0.06 -0.18 -0.04 3.06 2.87 2k3mA6 PHE 45 HD2 -0.00 0.07 -0.10 -0.04 7.28 7.21 2k3mA6 PHE 45 HE2 -0.08 0.20 -0.11 -0.04 7.38 7.34 2k3mA6 PHE 45 HZ -0.09 0.00 -0.10 -0.04 7.32 7.09 2k3mA6 PHE 46 H -1.07 0.17 -0.06 -0.55 8.34 6.83 2k3mA6 PHE 46 HA -0.83 -0.09 0.33 -0.75 4.62 3.28 2k3mA6 PHE 46 HB2 -0.16 0.35 0.64 -0.04 3.15 3.95 2k3mA6 PHE 46 HB3 -0.16 -0.04 0.09 -0.04 3.06 2.91 2k3mA6 PHE 46 HD2 -0.14 0.06 -0.06 -0.04 7.28 7.10 2k3mA6 PHE 46 HE2 -0.06 -0.06 0.03 -0.04 7.38 7.25 2k3mA6 PHE 46 HZ -0.04 -0.04 0.09 -0.04 7.32 7.29 2k3mA6 ARG 47 H -0.37 0.04 0.02 -0.55 8.46 7.59 2k3mA6 ARG 47 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 2k3mA6 ARG 47 HB2 0.04 0.29 0.46 -0.04 1.90 2.65 2k3mA6 ARG 47 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 2k3mA6 ARG 47 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 2k3mA6 ARG 47 HG3 0.03 -0.07 -0.06 -0.04 1.67 1.52 2k3mA6 ARG 47 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.10 2k3mA6 ARG 47 HD3 0.12 -0.15 -0.45 -0.04 3.22 2.70 2k3mA6 CYS 48 H 0.03 0.10 0.12 -0.55 8.50 8.21 2k3mA6 CYS 48 HA 0.04 0.02 0.39 -0.75 4.58 4.27 2k3mA6 CYS 48 HB2 0.08 0.06 0.27 -0.04 2.97 3.34 2k3mA6 CYS 48 HB3 0.03 0.00 0.07 -0.04 2.97 3.04 2k3mA6 ASN 49 H 0.05 0.13 0.14 -0.55 8.53 8.31 2k3mA6 ASN 49 HA 0.07 0.27 0.76 -0.75 4.76 5.11 2k3mA6 ASN 49 HB2 0.10 -0.02 -0.11 -0.04 2.88 2.81 2k3mA6 ASN 49 HB3 0.28 0.09 -0.02 -0.04 2.79 3.10 2k3mA6 ASN 49 HD21 0.02 0.02 -0.08 -0.04 7.03 6.94 2k3mA6 ASN 49 HD22 -0.04 -0.07 -0.06 -0.04 7.74 7.52 2k3mA6 PRO 50 HA -0.02 0.12 0.38 -0.51 4.44 4.41 2k3mA6 PRO 50 HB2 0.13 0.06 0.23 -0.04 2.28 2.66 2k3mA6 PRO 50 HB3 0.13 0.04 0.13 -0.04 2.02 2.28 2k3mA6 PRO 50 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 2k3mA6 PRO 50 HG3 0.14 0.07 0.08 -0.04 2.03 2.28 2k3mA6 PRO 50 HD2 0.06 0.13 0.17 -0.04 3.68 4.00 2k3mA6 PRO 50 HD3 0.02 0.20 0.16 -0.04 3.65 3.98 2k3mA6 GLU 51 H 0.02 0.95 -0.23 -0.55 8.60 8.79 2k3mA6 GLU 51 HA 0.02 0.05 0.24 -0.75 4.29 3.84 2k3mA6 GLU 51 HB2 0.02 0.15 0.05 -0.04 2.09 2.27 2k3mA6 GLU 51 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 2k3mA6 GLU 51 HG2 0.03 0.08 0.03 -0.04 2.34 2.45 2k3mA6 GLU 51 HG3 0.04 -0.01 -0.33 -0.04 2.34 1.99 2k3mA6 ARG 52 H 0.02 -0.10 -0.97 -0.55 8.46 6.85 2k3mA6 ARG 52 HA -0.00 0.11 0.59 -0.75 4.34 4.28 2k3mA6 ARG 52 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 2k3mA6 ARG 52 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 2k3mA6 ARG 52 HG2 0.07 -0.11 -0.12 -0.04 1.67 1.47 2k3mA6 ARG 52 HG3 0.04 0.22 -0.31 -0.04 1.67 1.58 2k3mA6 ARG 52 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2k3mA6 ARG 52 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2k3mA6 ILE 53 H -0.01 0.10 0.10 -0.55 8.25 7.89 2k3mA6 ILE 53 HA -0.04 0.02 0.31 -0.75 4.18 3.71 2k3mA6 ILE 53 HB -0.01 0.04 0.10 -0.04 1.89 1.98 2k3mA6 ILE 53 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.34 2k3mA6 ILE 53 HG13 -0.05 0.03 -0.37 -0.04 1.21 0.77 2k3mA6 ILE 53 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2k3mA6 ILE 53 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 2k3mA6 GLN 54 H -0.15 0.12 0.10 -0.55 8.47 7.99 2k3mA6 GLN 54 HA -0.43 0.12 0.48 -0.75 4.36 3.78 2k3mA6 GLN 54 HB2 -1.85 0.01 0.16 -0.04 2.15 0.43 2k3mA6 GLN 54 HB3 -0.59 -0.06 0.12 -0.04 2.02 1.45 2k3mA6 GLN 54 HG2 -0.18 -0.02 0.15 -0.04 2.40 2.30 2k3mA6 GLN 54 HG3 -0.06 0.03 0.09 -0.04 2.39 2.41 2k3mA6 GLN 54 HE21 -0.15 -0.09 0.03 -0.04 6.97 6.72 2k3mA6 GLN 54 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.66 2k3mA6 ILE 55 H -0.07 0.62 0.24 -0.55 8.25 8.49 2k3mA6 ILE 55 HA -0.03 0.09 0.64 -0.75 4.18 4.12 2k3mA6 ILE 55 HB -0.00 -0.01 -0.24 -0.04 1.89 1.60 2k3mA6 ILE 55 HG12 0.09 -0.04 0.06 -0.04 1.49 1.56 2k3mA6 ILE 55 HG13 0.01 0.24 -0.16 -0.04 1.21 1.26 2k3mA6 ILE 55 HG23 0.07 -0.04 -0.14 -0.04 0.93 0.79 2k3mA6 ILE 55 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 2k3mA6 GLY 56 H 0.17 0.17 0.11 -0.55 8.43 8.32 2k3mA6 GLY 56 HA2 0.19 0.01 0.28 -0.51 4.01 3.97 2k3mA6 GLY 56 HA3 0.09 0.23 0.80 -0.51 4.01 4.62 2k3mA6 ASP 57 H 0.25 0.01 -0.14 -0.55 8.40 7.98 2k3mA6 ASP 57 HA 0.28 0.07 0.51 -0.75 4.63 4.74 2k3mA6 ASP 57 HB2 0.33 0.19 0.00 -0.04 2.71 3.19 2k3mA6 ASP 57 HB3 0.38 -0.05 -0.11 -0.04 2.70 2.89 2k3mA6 TRP 58 H 0.35 0.18 0.18 -0.55 7.97 8.13 2k3mA6 TRP 58 HA 0.03 0.14 0.49 -0.75 4.62 4.52 2k3mA6 TRP 58 HB2 -0.13 0.04 0.10 -0.04 3.23 3.20 2k3mA6 TRP 58 HB3 -0.21 -0.23 0.14 -0.04 3.23 2.89 2k3mA6 TRP 58 HD1 0.02 -0.08 -0.57 -0.04 7.22 6.56 2k3mA6 TRP 58 HE1 0.02 -0.00 -0.08 -0.04 10.20 10.10 2k3mA6 TRP 58 HE3 -0.31 -0.10 0.02 -0.04 7.59 7.15 2k3mA6 TRP 58 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.43 2k3mA6 TRP 58 HZ3 0.26 0.01 -0.00 -0.04 7.13 7.35 2k3mA6 TRP 58 HH2 0.06 0.02 -0.01 -0.04 7.19 7.23 2k3mA6 ARG 59 H 0.13 -0.00 0.20 -0.55 8.46 8.23 2k3mA6 ARG 59 HA 0.11 0.32 0.80 -0.75 4.34 4.82 2k3mA6 ARG 59 HB2 0.13 -0.10 0.16 -0.04 1.90 2.04 2k3mA6 ARG 59 HB3 0.09 0.07 0.01 -0.04 1.80 1.93 2k3mA6 ARG 59 HG2 0.03 0.05 -0.00 -0.04 1.67 1.71 2k3mA6 ARG 59 HG3 0.06 0.12 -0.17 -0.04 1.67 1.63 2k3mA6 ARG 59 HD2 -0.03 0.06 0.00 -0.04 3.22 3.22 2k3mA6 ARG 59 HD3 -0.06 -0.09 0.05 -0.04 3.22 3.08 2k3mA6 TYR 60 H 0.26 0.04 0.17 -0.55 8.29 8.21 2k3mA6 TYR 60 HA 0.10 0.21 0.63 -0.75 4.56 4.75 2k3mA6 TYR 60 HB2 0.10 0.07 0.14 -0.04 3.06 3.33 2k3mA6 TYR 60 HB3 0.09 0.02 0.12 -0.04 2.98 3.17 2k3mA6 TYR 60 HD2 0.13 -0.02 -0.01 -0.04 7.15 7.21 2k3mA6 TYR 60 HE2 0.29 0.03 -0.03 -0.04 6.85 7.10 2k3mA6 GLU 61 H -0.15 0.07 -0.34 -0.55 8.60 7.64 2k3mA6 GLU 61 HA -0.21 0.13 0.46 -0.75 4.29 3.93 2k3mA6 GLU 61 HB2 -0.23 -0.02 0.06 -0.04 2.09 1.85 2k3mA6 GLU 61 HB3 -0.06 0.10 -0.10 -0.04 1.99 1.89 2k3mA6 GLU 61 HG2 -0.15 -0.17 0.07 -0.04 2.34 2.06 2k3mA6 GLU 61 HG3 -0.32 0.04 0.06 -0.04 2.34 2.08 2k3mA6 VAL 62 H 0.04 0.16 -0.63 -0.55 8.24 7.27 2k3mA6 VAL 62 HA 0.04 0.08 0.27 -0.75 4.13 3.77 2k3mA6 VAL 62 HB 0.06 0.03 -0.05 -0.04 2.12 2.12 2k3mA6 VAL 62 HG13 0.07 0.03 0.06 -0.04 0.97 1.09 2k3mA6 VAL 62 HG23 0.09 -0.06 0.04 -0.04 0.95 0.97 2k3mA6 ALA 63 H 0.08 0.17 -0.32 -0.55 8.40 7.78 2k3mA6 ALA 63 HA 0.03 0.15 0.34 -0.75 4.34 4.11 2k3mA6 ALA 63 HB3 0.05 0.01 0.03 -0.04 1.41 1.45 2k3mA6 HIS 64 H 0.12 0.02 -0.27 -0.55 8.41 7.74 2k3mA6 HIS 64 HA 0.01 0.02 0.27 -0.75 4.63 4.18 2k3mA6 HIS 64 HB2 0.00 -0.03 0.17 -0.04 3.26 3.36 2k3mA6 HIS 64 HB3 -0.09 -0.01 0.11 -0.04 3.20 3.17 2k3mA6 HIS 64 HD2 0.19 -0.02 -0.00 -0.04 6.97 7.10 2k3mA6 HIS 64 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2k3mA6 ASP 65 H 0.03 0.87 0.03 -0.55 8.40 8.78 2k3mA6 ASP 65 HA -0.03 0.01 0.44 -0.75 4.63 4.29 2k3mA6 ASP 65 HB2 -0.11 -0.08 0.04 -0.04 2.71 2.52 2k3mA6 ASP 65 HB3 -0.03 0.02 0.02 -0.04 2.70 2.66 2k3mA6 GLY 66 H 0.02 0.59 -0.01 -0.55 8.43 8.48 2k3mA6 GLY 66 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2k3mA6 GLY 66 HA3 0.02 0.10 0.45 -0.51 4.01 4.07 2k3mA6 ARG 67 H 0.02 0.83 -1.22 -0.55 8.46 7.54 2k3mA6 ARG 67 HA 0.02 0.03 0.52 -0.75 4.34 4.15 2k3mA6 ARG 67 HB2 0.04 0.16 0.05 -0.04 1.90 2.10 2k3mA6 ARG 67 HB3 0.04 -0.38 0.09 -0.04 1.80 1.50 2k3mA6 ARG 67 HG2 0.02 0.42 0.12 -0.04 1.67 2.20 2k3mA6 ARG 67 HG3 0.06 -0.06 0.14 -0.04 1.67 1.76 2k3mA6 ARG 67 HD2 -0.00 -0.09 0.08 -0.04 3.22 3.17 2k3mA6 ARG 67 HD3 0.01 -0.15 0.14 -0.04 3.22 3.18 2k3mA6 LEU 68 H 0.01 0.17 -0.52 -0.55 8.37 7.48 2k3mA6 LEU 68 HA 0.03 0.05 0.21 -0.75 4.35 3.89 2k3mA6 LEU 68 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2k3mA6 LEU 68 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 2k3mA6 LEU 68 HG 0.04 0.02 0.11 -0.04 1.64 1.77 2k3mA6 LEU 68 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2k3mA6 LEU 68 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 2k3mA6 LEU 69 H 0.02 0.08 -0.96 -0.55 8.37 6.96 2k3mA6 LEU 69 HA 0.01 0.10 0.46 -0.75 4.35 4.16 2k3mA6 LEU 69 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2k3mA6 LEU 69 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.60 2k3mA6 LEU 69 HG -0.01 0.05 0.01 -0.04 1.64 1.65 2k3mA6 LEU 69 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 2k3mA6 LEU 69 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2k3mA6 ALA 70 H 0.02 0.04 0.10 -0.55 8.40 8.01 2k3mA6 ALA 70 HA -0.02 0.15 0.62 -0.75 4.34 4.34 2k3mA6 ALA 70 HB3 0.01 0.00 0.16 -0.04 1.41 1.54 2k3mA6 ALA 71 H 0.05 0.11 0.12 -0.55 8.40 8.14 2k3mA6 ALA 71 HA 0.12 0.03 0.37 -0.75 4.34 4.11 2k3mA6 ALA 71 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 2k3mA6 HIS 72 H 0.22 0.35 -1.92 -0.55 8.41 6.51 2k3mA6 HIS 72 HA -0.01 0.01 0.26 -0.75 4.63 4.14 2k3mA6 HIS 72 HB2 -0.01 -0.10 0.06 -0.04 3.26 3.18 2k3mA6 HIS 72 HB3 -0.01 0.39 0.06 -0.04 3.20 3.60 2k3mA6 HIS 72 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 2k3mA6 HIS 72 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.67 2k3mA6 MET 73 H -1.09 0.08 -0.36 -0.55 8.47 6.55 2k3mA6 MET 73 HA -0.37 0.13 0.61 -0.75 4.52 4.14 2k3mA6 MET 73 HB2 -0.26 -0.02 0.02 -0.04 2.15 1.86 2k3mA6 MET 73 HB3 -0.78 0.03 0.06 -0.04 2.03 1.30 2k3mA6 MET 73 HG2 -0.21 0.03 0.05 -0.04 2.63 2.46 2k3mA6 MET 73 HG3 -0.14 -0.02 -0.06 -0.04 2.56 2.30 2k3mA6 MET 73 HE3 0.19 0.01 0.01 -0.04 2.10 2.27 2k3mA6 VAL 74 H -0.12 0.10 0.08 -0.55 8.24 7.75 2k3mA6 VAL 74 HA -0.07 -0.01 0.38 -0.75 4.13 3.68 2k3mA6 VAL 74 HB -0.01 0.08 0.15 -0.04 2.12 2.31 2k3mA6 VAL 74 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.84 2k3mA6 VAL 74 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.02 2k3mA6 ASN 75 H -0.05 0.38 -0.40 -0.55 8.53 7.93 2k3mA6 ASN 75 HA -0.05 -0.04 0.30 -0.75 4.76 4.22 2k3mA6 ASN 75 HB2 -0.04 0.28 -0.04 -0.04 2.88 3.04 2k3mA6 ASN 75 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.68 2k3mA6 ASN 75 HD21 -0.06 -0.12 0.07 -0.04 7.03 6.88 2k3mA6 ASN 75 HD22 -0.04 0.43 0.13 -0.04 7.74 8.22 2k3mA6 GLY 76 H -0.09 0.59 -1.24 -0.55 8.43 7.15 2k3mA6 GLY 76 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.74 2k3mA6 GLY 76 HA3 -0.10 0.07 0.33 -0.51 4.01 3.79 2k3mA6 ILE 77 H -0.07 1.15 -0.18 -0.55 8.25 8.60 2k3mA6 ILE 77 HA -0.07 -0.03 0.37 -0.75 4.18 3.69 2k3mA6 ILE 77 HB -0.09 -0.07 -0.02 -0.04 1.89 1.67 2k3mA6 ILE 77 HG12 -0.07 0.14 -0.08 -0.04 1.49 1.43 2k3mA6 ILE 77 HG13 -0.09 -0.06 0.02 -0.04 1.21 1.04 2k3mA6 ILE 77 HG23 -0.06 0.05 0.04 -0.04 0.93 0.92 2k3mA6 ILE 77 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 2k3mA6 VAL 78 H -0.07 0.64 -0.11 -0.55 8.24 8.15 2k3mA6 VAL 78 HA -0.07 -0.08 0.41 -0.75 4.13 3.64 2k3mA6 VAL 78 HB -0.03 0.13 0.07 -0.04 2.12 2.24 2k3mA6 VAL 78 HG13 -0.05 -0.02 0.03 -0.04 0.97 0.89 2k3mA6 VAL 78 HG23 -0.11 0.03 0.10 -0.04 0.95 0.93 2k3mA6 ILE 79 H -0.05 0.72 -0.45 -0.55 8.25 7.93 2k3mA6 ILE 79 HA 0.01 0.06 0.74 -0.75 4.18 4.23 2k3mA6 ILE 79 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 2k3mA6 ILE 79 HG12 -0.14 0.11 0.12 -0.04 1.49 1.54 2k3mA6 ILE 79 HG13 -0.18 -0.06 -0.26 -0.04 1.21 0.67 2k3mA6 ILE 79 HG23 -0.02 0.03 0.03 -0.04 0.93 0.92 2k3mA6 ILE 79 HD13 -0.44 -0.02 -0.01 -0.04 0.88 0.37 2k3mA6 ALA 80 H -0.08 0.39 0.10 -0.55 8.40 8.27 2k3mA6 ALA 80 HA -0.07 0.08 0.54 -0.75 4.34 4.14 2k3mA6 ALA 80 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.36 2k3mA6 GLU 81 H -0.06 0.72 -0.06 -0.55 8.60 8.66 2k3mA6 GLU 81 HA -0.05 0.12 0.67 -0.75 4.29 4.28 2k3mA6 GLU 81 HB2 -0.07 0.05 0.07 -0.04 2.09 2.10 2k3mA6 GLU 81 HB3 -0.07 -0.03 -0.05 -0.04 1.99 1.80 2k3mA6 GLU 81 HG2 -0.06 0.00 -0.02 -0.04 2.34 2.21 2k3mA6 GLU 81 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.19 2k3mA6 ASP 82 H -0.06 0.24 0.07 -0.55 8.40 8.11 2k3mA6 ASP 82 HA -0.04 0.07 0.48 -0.75 4.63 4.39 2k3mA6 ASP 82 HB2 -0.04 0.19 0.14 -0.04 2.71 2.96 2k3mA6 ASP 82 HB3 -0.03 -0.06 0.13 -0.04 2.70 2.70 2k3mA6 ALA 83 H -0.05 0.30 -0.32 -0.55 8.40 7.79 2k3mA6 ALA 83 HA -0.09 -0.07 0.37 -0.75 4.34 3.80 2k3mA6 ALA 83 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 2k3mA6 LEU 84 H -0.05 0.26 -0.41 -0.55 8.37 7.63 2k3mA6 LEU 84 HA -0.04 0.01 0.29 -0.75 4.35 3.85 2k3mA6 LEU 84 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.64 2k3mA6 LEU 84 HB3 -0.03 0.17 0.08 -0.04 1.64 1.81 2k3mA6 LEU 84 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 2k3mA6 LEU 84 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2k3mA6 LEU 84 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2k3mA6 ILE 85 H -0.04 0.41 -0.43 -0.55 8.25 7.64 2k3mA6 ILE 85 HA -0.03 0.13 0.85 -0.75 4.18 4.38 2k3mA6 ILE 85 HB -0.02 -0.03 -0.02 -0.04 1.89 1.78 2k3mA6 ILE 85 HG12 -0.03 0.01 0.12 -0.04 1.49 1.55 2k3mA6 ILE 85 HG13 -0.03 -0.07 0.18 -0.04 1.21 1.25 2k3mA6 ILE 85 HG23 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2k3mA6 ILE 85 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 2k3mA6 ALA 86 H -0.06 0.31 0.12 -0.55 8.40 8.23 2k3mA6 ALA 86 HA -0.08 0.03 0.40 -0.75 4.34 3.94 2k3mA6 ALA 86 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 2k3mA6 GLU 87 H -0.11 0.88 -0.12 -0.55 8.60 8.71 2k3mA6 GLU 87 HA -0.19 -0.00 0.29 -0.75 4.29 3.63 2k3mA6 GLU 87 HB2 -0.07 -0.05 -0.00 -0.04 2.09 1.93 2k3mA6 GLU 87 HB3 -0.10 -0.05 -0.07 -0.04 1.99 1.73 2k3mA6 GLU 87 HG2 -0.06 0.16 -0.36 -0.04 2.34 2.04 2k3mA6 GLU 87 HG3 -0.04 -0.04 -0.35 -0.04 2.34 1.86 2k3mA6 ALA 88 H -0.06 0.59 -0.74 -0.55 8.40 7.65 2k3mA6 ALA 88 HA -0.02 0.03 0.61 -0.75 4.34 4.21 2k3mA6 ALA 88 HB3 -0.02 0.00 0.15 -0.04 1.41 1.51 2k3mA6 VAL 89 H -0.06 0.75 -0.22 -0.55 8.24 8.16 2k3mA6 VAL 89 HA 0.03 0.05 0.67 -0.75 4.13 4.12 2k3mA6 VAL 89 HB -0.09 0.13 0.22 -0.04 2.12 2.34 2k3mA6 VAL 89 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.97 2k3mA6 VAL 89 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 2k3mA6 GLY 90 H 0.05 0.27 -0.69 -0.55 8.43 7.52 2k3mA6 GLY 90 HA2 0.39 0.10 0.50 -0.51 4.01 4.49 2k3mA6 GLY 90 HA3 0.11 0.09 0.28 -0.51 4.01 3.98 2k3mA6 PRO 91 HA 0.00 0.01 0.32 -0.51 4.44 4.26 2k3mA6 PRO 91 HB2 0.05 0.05 -0.06 -0.04 2.28 2.28 2k3mA6 PRO 91 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2k3mA6 PRO 91 HG2 0.03 0.11 0.10 -0.04 2.03 2.23 2k3mA6 PRO 91 HG3 0.02 0.02 0.10 -0.04 2.03 2.14 2k3mA6 PRO 91 HD2 0.07 0.21 0.05 -0.04 3.68 3.97 2k3mA6 PRO 91 HD3 0.04 0.13 0.14 -0.04 3.65 3.92 2k3mA6 HIS 92 H 0.27 0.19 -1.24 -0.55 8.41 7.08 2k3mA6 HIS 92 HA 0.03 -0.05 0.32 -0.75 4.63 4.17 2k3mA6 HIS 92 HB2 0.05 -0.08 0.02 -0.04 3.26 3.21 2k3mA6 HIS 92 HB3 0.05 0.14 0.05 -0.04 3.20 3.40 2k3mA6 HIS 92 HD2 0.06 -0.10 -0.15 -0.04 6.97 6.74 2k3mA6 HIS 92 HE1 0.24 -0.09 0.09 -0.04 7.75 7.94 2k3mA6 LEU 93 H -1.01 0.86 -0.07 -0.55 8.37 7.60 2k3mA6 LEU 93 HA -0.43 0.00 0.22 -0.75 4.35 3.38 2k3mA6 LEU 93 HB2 -0.15 -0.03 -0.06 -0.04 1.64 1.36 2k3mA6 LEU 93 HB3 -0.34 0.07 0.08 -0.04 1.64 1.41 2k3mA6 LEU 93 HG -0.15 -0.10 -0.04 -0.04 1.64 1.30 2k3mA6 LEU 93 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 2k3mA6 LEU 93 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2k3mA6 ALA 94 H -0.11 0.16 -0.17 -0.55 8.40 7.73 2k3mA6 ALA 94 HA -0.05 0.03 0.41 -0.75 4.34 3.97 2k3mA6 ALA 94 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2k3mA6 ARG 95 H -0.03 0.44 -0.01 -0.55 8.46 8.31 2k3mA6 ARG 95 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 2k3mA6 ARG 95 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2k3mA6 ARG 95 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 2k3mA6 ARG 95 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 2k3mA6 ARG 95 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 2k3mA6 ARG 95 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2k3mA6 ARG 95 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2k3mA6 ALA 96 H -0.01 1.18 0.14 -0.55 8.40 9.17 2k3mA6 ALA 96 HA 0.02 -0.07 0.33 -0.75 4.34 3.87 2k3mA6 ALA 96 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 2k3mA6 LEU 97 H -0.03 0.34 -1.28 -0.55 8.37 6.85 2k3mA6 LEU 97 HA -0.02 0.02 0.43 -0.75 4.35 4.03 2k3mA6 LEU 97 HB2 -0.01 0.29 0.27 -0.04 1.64 2.15 2k3mA6 LEU 97 HB3 -0.00 -0.18 0.11 -0.04 1.64 1.53 2k3mA6 LEU 97 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 2k3mA6 LEU 97 HD13 -0.00 -0.04 -0.15 -0.04 0.93 0.70 2k3mA6 LEU 97 HD23 -0.02 0.03 0.11 -0.04 0.89 0.96 2k3mA6 GLY 98 H 0.00 0.15 -0.06 -0.55 8.43 7.98 2k3mA6 GLY 98 HA2 0.02 -0.06 0.46 -0.51 4.01 3.92 2k3mA6 GLY 98 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 2k3mA6 GLN 99 H -0.00 1.06 -0.54 -0.55 8.47 8.44 2k3mA6 GLN 99 HA -0.01 -0.02 0.42 -0.75 4.36 4.00 2k3mA6 GLN 99 HB2 -0.02 0.06 -0.15 -0.04 2.15 2.00 2k3mA6 GLN 99 HB3 -0.02 -0.02 -0.12 -0.04 2.02 1.82 2k3mA6 GLN 99 HG2 0.06 0.02 -0.05 -0.04 2.40 2.38 2k3mA6 GLN 99 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 2k3mA6 GLN 99 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 2k3mA6 GLN 99 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2k3mA6 ILE 100 H -0.00 0.83 -0.25 -0.55 8.25 8.28 2k3mA6 ILE 100 HA 0.01 0.03 0.38 -0.75 4.18 3.85 2k3mA6 ILE 100 HB 0.01 0.14 0.15 -0.04 1.89 2.15 2k3mA6 ILE 100 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 2k3mA6 ILE 100 HG13 -0.02 -0.02 0.06 -0.04 1.21 1.19 2k3mA6 ILE 100 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 2k3mA6 ILE 100 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2k3mA6 VAL 101 H 0.04 0.34 -0.23 -0.55 8.24 7.84 2k3mA6 VAL 101 HA 0.23 0.07 0.35 -0.75 4.13 4.04 2k3mA6 VAL 101 HB 0.06 0.06 0.17 -0.04 2.12 2.37 2k3mA6 VAL 101 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.80 2k3mA6 VAL 101 HG23 0.15 0.01 -0.04 -0.04 0.95 1.03 2k3mA6 CYS 102 H 0.01 0.47 -0.07 -0.55 8.50 8.36 2k3mA6 CYS 102 HA -0.02 -0.14 0.35 -0.75 4.58 4.00 2k3mA6 CYS 102 HB2 -0.01 0.07 0.15 -0.04 2.97 3.14 2k3mA6 CYS 102 HB3 -0.02 0.18 0.00 -0.04 2.97 3.09 2k3mA6 ARG 103 H 0.03 0.22 -1.51 -0.55 8.46 6.65 2k3mA6 ARG 103 HA 0.01 0.08 0.75 -0.75 4.34 4.43 2k3mA6 ARG 103 HB2 0.02 -0.01 0.06 -0.04 1.90 1.92 2k3mA6 ARG 103 HB3 0.05 0.19 0.15 -0.04 1.80 2.15 2k3mA6 ARG 103 HG2 0.03 -0.01 0.12 -0.04 1.67 1.76 2k3mA6 ARG 103 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2k3mA6 ARG 103 HD2 0.05 0.04 -0.07 -0.04 3.22 3.20 2k3mA6 ARG 103 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2k3mA6 TYR 104 H 0.11 0.50 0.27 -0.55 8.29 8.62 2k3mA6 TYR 104 HA -0.01 0.12 0.74 -0.75 4.56 4.65 2k3mA6 TYR 104 HB2 -0.01 -0.03 0.08 -0.04 3.06 3.07 2k3mA6 TYR 104 HB3 -0.01 0.05 0.12 -0.04 2.98 3.11 2k3mA6 TYR 104 HD2 -0.01 -0.02 0.03 -0.04 7.15 7.11 2k3mA6 TYR 104 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 2k3mA6 GLY 105 H -0.10 -0.04 -0.34 -0.55 8.43 7.40 2k3mA6 GLY 105 HA2 -0.34 0.13 0.48 -0.51 4.01 3.77 2k3mA6 GLY 105 HA3 -0.24 -0.05 0.15 -0.51 4.01 3.36 2k3mA6 ALA 106 H -0.06 0.10 -0.12 -0.55 8.40 7.77 2k3mA6 ALA 106 HA -0.04 -0.13 0.39 -0.75 4.34 3.81 2k3mA6 ALA 106 HB3 -0.04 0.02 0.22 -0.04 1.41 1.58 2k3mA6 THR 107 H -0.05 0.01 -0.01 -0.55 8.28 7.68 2k3mA6 THR 107 HA -0.04 0.18 0.85 -0.75 4.39 4.62 2k3mA6 THR 107 HB -0.04 -0.09 0.08 -0.04 4.32 4.22 2k3mA6 THR 107 HG23 -0.03 -0.02 0.10 -0.04 1.22 1.22 2k3mA6 VAL 108 H -0.03 -0.04 -0.07 -0.55 8.24 7.55 2k3mA6 VAL 108 HA -0.02 0.16 0.63 -0.75 4.13 4.15 2k3mA6 VAL 108 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 2k3mA6 VAL 108 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2k3mA6 VAL 108 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 2k3mA6 ILE 109 H -0.02 0.06 -0.05 -0.55 8.25 7.70 2k3mA6 ILE 109 HA -0.01 -0.01 0.32 -0.75 4.18 3.72 2k3mA6 ILE 109 HB -0.02 0.01 0.05 -0.04 1.89 1.89 2k3mA6 ILE 109 HG12 -0.02 0.14 -0.06 -0.04 1.49 1.51 2k3mA6 ILE 109 HG13 -0.01 -0.03 -0.53 -0.04 1.21 0.59 2k3mA6 ILE 109 HG23 -0.03 0.01 0.05 -0.04 0.93 0.92 2k3mA6 ILE 109 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.78 2k3mA6 PRO 110 HA -0.01 0.01 0.27 -0.51 4.44 4.20 2k3mA6 PRO 110 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2k3mA6 PRO 110 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2k3mA6 PRO 110 HG2 -0.02 0.09 0.04 -0.04 2.03 2.09 2k3mA6 PRO 110 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 2k3mA6 PRO 110 HD2 -0.02 0.19 -1.28 -0.04 3.68 2.53 2k3mA6 PRO 110 HD3 -0.02 0.11 -0.26 -0.04 3.65 3.44 2k3mA6 ASN 111 H -0.01 0.36 -0.28 -0.55 8.53 8.06 2k3mA6 ASN 111 HA -0.00 0.07 0.41 -0.75 4.76 4.49 2k3mA6 ASN 111 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 2k3mA6 ASN 111 HB3 -0.00 0.10 0.19 -0.04 2.79 3.04 2k3mA6 ASN 111 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 2k3mA6 ASN 111 HD22 0.01 -0.00 -0.13 -0.04 7.74 7.57 2k3mA6 ILE 112 H 0.00 0.17 0.03 -0.55 8.25 7.90 2k3mA6 ILE 112 HA 0.01 0.07 0.43 -0.75 4.18 3.94 2k3mA6 ILE 112 HB 0.02 0.05 0.10 -0.04 1.89 2.02 2k3mA6 ILE 112 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 2k3mA6 ILE 112 HG13 0.01 -0.07 -0.39 -0.04 1.21 0.72 2k3mA6 ILE 112 HG23 0.01 0.02 0.05 -0.04 0.93 0.96 2k3mA6 ILE 112 HD13 0.02 0.03 -0.12 -0.04 0.88 0.76 2k3mA6 ASN 113 H -0.00 0.66 -0.04 -0.55 8.53 8.60 2k3mA6 ASN 113 HA 0.00 -0.06 0.32 -0.75 4.76 4.27 2k3mA6 ASN 113 HB2 -0.01 -0.10 -0.06 -0.04 2.88 2.67 2k3mA6 ASN 113 HB3 -0.01 0.02 -0.08 -0.04 2.79 2.69 2k3mA6 ASN 113 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 2k3mA6 ASN 113 HD22 -0.00 -0.00 -0.11 -0.04 7.74 7.58 2k3mA6 ALA 114 H -0.00 0.45 -0.14 -0.55 8.40 8.16 2k3mA6 ALA 114 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 2k3mA6 ALA 114 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2k3mA6 ALA 115 H 0.00 0.20 -0.71 -0.55 8.40 7.35 2k3mA6 ALA 115 HA -0.00 0.06 0.52 -0.75 4.34 4.17 2k3mA6 ALA 115 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 2k3mA6 ILE 116 H 0.00 0.66 0.22 -0.55 8.25 8.58 2k3mA6 ILE 116 HA -0.01 0.07 0.45 -0.75 4.18 3.93 2k3mA6 ILE 116 HB 0.01 -0.02 0.06 -0.04 1.89 1.89 2k3mA6 ILE 116 HG12 -0.02 0.00 0.01 -0.04 1.49 1.44 2k3mA6 ILE 116 HG13 0.01 -0.06 0.03 -0.04 1.21 1.14 2k3mA6 ILE 116 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2k3mA6 ILE 116 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 2k3mA6 GLU 117 H 0.00 0.31 0.01 -0.55 8.60 8.37 2k3mA6 GLU 117 HA 0.01 -0.08 0.33 -0.75 4.29 3.78 2k3mA6 GLU 117 HB2 0.00 -0.03 0.17 -0.04 2.09 2.20 2k3mA6 GLU 117 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 2k3mA6 GLU 117 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 2k3mA6 GLU 117 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2k3mA6 VAL 118 H 0.00 0.30 -0.35 -0.55 8.24 7.64 2k3mA6 VAL 118 HA -0.00 -0.03 0.17 -0.75 4.13 3.53 2k3mA6 VAL 118 HB -0.00 0.23 0.03 -0.04 2.12 2.33 2k3mA6 VAL 118 HG13 -0.00 -0.04 0.01 -0.04 0.97 0.90 2k3mA6 VAL 118 HG23 -0.00 -0.06 0.07 -0.04 0.95 0.92 2k3mA6 LEU 119 H -0.00 0.25 -1.28 -0.55 8.37 6.79 2k3mA6 LEU 119 HA -0.01 -0.00 0.58 -0.75 4.35 4.16 2k3mA6 LEU 119 HB2 -0.01 0.09 0.23 -0.04 1.64 1.91 2k3mA6 LEU 119 HB3 -0.02 -0.10 0.20 -0.04 1.64 1.69 2k3mA6 LEU 119 HG -0.02 -0.09 -0.00 -0.04 1.64 1.48 2k3mA6 LEU 119 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2k3mA6 LEU 119 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2k3mA6 GLY 120 H -0.00 0.29 0.12 -0.55 8.43 8.29 2k3mA6 GLY 120 HA2 -0.01 0.05 0.48 -0.51 4.01 4.02 2k3mA6 GLY 120 HA3 0.01 -0.14 0.40 -0.51 4.01 3.77 2k3mA6 THR 121 H 0.03 -0.20 0.18 -0.55 8.28 7.73 2k3mA6 THR 121 HA 0.00 0.17 0.43 -0.75 4.39 4.24 2k3mA6 THR 121 HB 0.11 -0.17 -0.04 -0.04 4.32 4.17 2k3mA6 THR 121 HG23 -0.04 0.02 0.12 -0.04 1.22 1.27 2k3mA6 GLY 122 H 0.05 -0.07 0.13 -0.55 8.43 7.99 2k3mA6 GLY 122 HA2 0.02 0.00 0.31 -0.51 4.01 3.84 2k3mA6 GLY 122 HA3 0.03 0.20 0.72 -0.51 4.01 4.45 2k3mA6 THR 123 H 0.08 0.13 -0.22 -0.55 8.28 7.72 2k3mA6 THR 123 HA 0.02 -0.00 0.29 -0.75 4.39 3.95 2k3mA6 THR 123 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 2k3mA6 THR 123 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.18 2k3mA6 ASP 124 H 0.05 0.18 0.30 -0.55 8.40 8.37 2k3mA6 ASP 124 HA 0.07 0.08 0.73 -0.75 4.63 4.76 2k3mA6 ASP 124 HB2 0.03 0.05 -0.15 -0.04 2.71 2.60 2k3mA6 ASP 124 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 2k3mA6 TYR 125 H 0.16 0.28 0.17 -0.55 8.29 8.35 2k3mA6 TYR 125 HA -0.01 0.13 0.70 -0.75 4.56 4.63 2k3mA6 TYR 125 HB2 0.02 0.03 0.05 -0.04 3.06 3.12 2k3mA6 TYR 125 HB3 0.01 -0.03 -0.29 -0.04 2.98 2.63 2k3mA6 TYR 125 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 2k3mA6 TYR 125 HE2 0.18 0.00 -0.11 -0.04 6.85 6.88 2k3mA6 ARG 126 H -0.21 0.27 0.16 -0.55 8.46 8.13 2k3mA6 ARG 126 HA -1.01 0.13 0.69 -0.75 4.34 3.40 2k3mA6 ARG 126 HB2 -0.25 -0.00 -0.03 -0.04 1.90 1.57 2k3mA6 ARG 126 HB3 -0.45 0.00 -0.01 -0.04 1.80 1.30 2k3mA6 ARG 126 HG2 -0.29 0.06 -0.60 -0.04 1.67 0.80 2k3mA6 ARG 126 HG3 -0.20 -0.01 -0.13 -0.04 1.67 1.29 2k3mA6 ARG 126 HD2 -0.24 0.02 -0.02 -0.04 3.22 2.94 2k3mA6 ARG 126 HD3 -0.37 -0.03 -0.01 -0.04 3.22 2.77 2k3mA6 PHE 127 H -1.62 0.20 0.02 -0.55 8.34 6.39 2k3mA6 PHE 127 HA -0.02 0.24 0.65 -0.75 4.62 4.75 2k3mA6 PHE 127 HB2 0.10 0.03 0.04 -0.04 3.15 3.28 2k3mA6 PHE 127 HB3 0.05 0.04 -0.04 -0.04 3.06 3.06 2k3mA6 PHE 127 HD2 -0.09 0.01 -0.06 -0.04 7.28 7.09 2k3mA6 PHE 127 HE2 -0.24 0.05 -0.00 -0.04 7.38 7.15 2k3mA6 PHE 127 HZ -0.12 -0.00 0.02 -0.04 7.32 7.19