============================================================================= 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 83.415 21.646 -17.753 -99.200 -91.000 HIS 38 0.900 64.444 -6.900 -0.472 -99.200 -91.000 PHE 45 1.000 67.113 -8.841 -13.413 -99.200 -91.000 PHE 46 1.000 70.821 -2.734 -15.358 -99.200 -91.000 TRP 58 1.040 69.570 -14.670 -19.162 -99.200 -91.000 TRP6 58 1.020 69.460 -17.053 -19.211 -99.200 -91.000 TYR 60 0.840 63.924 -16.782 -19.168 -99.200 -91.000 HIS 64 0.900 68.166 -19.742 -14.085 -99.200 -91.000 HIS 72 0.900 68.398 -25.522 -1.999 -99.200 -91.000 HIS 92 0.900 89.060 -6.799 0.893 -99.200 -91.000 TYR 104 0.840 85.970 -2.083 14.411 -99.200 -91.000 TYR 125 0.840 79.646 -15.035 -0.810 -99.200 -91.000 PHE 127 1.000 84.265 -12.734 -2.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3mA4 MET 1 H -0.03 0.00 0.05 -0.55 8.47 7.95 2k3mA4 MET 1 HA 0.00 0.02 0.12 -0.75 4.52 3.91 2k3mA4 MET 1 HB2 0.07 -0.06 -0.09 -0.04 2.15 2.02 2k3mA4 MET 1 HB3 0.04 -0.12 0.11 -0.04 2.03 2.01 2k3mA4 MET 1 HG2 -0.03 0.03 0.02 -0.04 2.63 2.61 2k3mA4 MET 1 HG3 -0.08 0.01 0.00 -0.04 2.56 2.45 2k3mA4 MET 1 HE3 -0.31 0.00 -0.01 -0.04 2.10 1.74 2k3mA4 SER 2 H 0.04 0.11 0.08 -0.55 8.46 8.14 2k3mA4 SER 2 HA 0.03 0.24 0.82 -0.75 4.49 4.82 2k3mA4 SER 2 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 2k3mA4 SER 2 HB3 0.02 0.01 0.00 -0.04 3.93 3.92 2k3mA4 ASP 3 H 0.08 -0.04 -0.15 -0.55 8.40 7.74 2k3mA4 ASP 3 HA 0.05 0.10 0.39 -0.75 4.63 4.42 2k3mA4 ASP 3 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 2k3mA4 ASP 3 HB3 0.03 0.24 0.06 -0.04 2.70 2.99 2k3mA4 PHE 4 H 0.13 0.31 0.07 -0.55 8.34 8.29 2k3mA4 PHE 4 HA 0.00 0.15 0.69 -0.75 4.62 4.70 2k3mA4 PHE 4 HB2 0.00 0.02 -0.20 -0.04 3.15 2.93 2k3mA4 PHE 4 HB3 0.00 0.01 -0.04 -0.04 3.06 2.98 2k3mA4 PHE 4 HD2 0.00 0.01 -0.15 -0.04 7.28 7.10 2k3mA4 PHE 4 HE2 0.00 -0.04 -0.08 -0.04 7.38 7.22 2k3mA4 PHE 4 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 2k3mA4 ASP 5 H -1.06 0.30 0.16 -0.55 8.40 7.24 2k3mA4 ASP 5 HA -0.04 0.10 0.69 -0.75 4.63 4.63 2k3mA4 ASP 5 HB2 -0.08 0.12 -0.26 -0.04 2.71 2.45 2k3mA4 ASP 5 HB3 -0.18 0.02 -0.07 -0.04 2.70 2.43 2k3mA4 THR 6 H -0.02 0.08 0.14 -0.55 8.28 7.94 2k3mA4 THR 6 HA -0.07 0.32 0.83 -0.75 4.39 4.73 2k3mA4 THR 6 HB 0.04 -0.18 0.07 -0.04 4.32 4.20 2k3mA4 THR 6 HG23 0.10 0.02 0.12 -0.04 1.22 1.41 2k3mA4 GLU 7 H 0.00 0.24 0.18 -0.55 8.60 8.47 2k3mA4 GLU 7 HA -0.03 0.09 0.36 -0.75 4.29 3.95 2k3mA4 GLU 7 HB2 -0.00 0.07 0.18 -0.04 2.09 2.30 2k3mA4 GLU 7 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 2k3mA4 GLU 7 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.26 2k3mA4 GLU 7 HG3 -0.01 0.02 0.10 -0.04 2.34 2.40 2k3mA4 ARG 8 H 0.00 0.06 -0.20 -0.55 8.46 7.78 2k3mA4 ARG 8 HA -0.00 0.16 0.44 -0.75 4.34 4.18 2k3mA4 ARG 8 HB2 0.01 -0.12 0.16 -0.04 1.90 1.92 2k3mA4 ARG 8 HB3 0.01 0.12 0.05 -0.04 1.80 1.93 2k3mA4 ARG 8 HG2 0.00 0.09 0.03 -0.04 1.67 1.75 2k3mA4 ARG 8 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 2k3mA4 ARG 8 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 2k3mA4 ARG 8 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 2k3mA4 VAL 9 H 0.00 0.03 -0.04 -0.55 8.24 7.68 2k3mA4 VAL 9 HA -0.00 0.09 0.34 -0.75 4.13 3.81 2k3mA4 VAL 9 HB -0.00 -0.19 0.16 -0.04 2.12 2.04 2k3mA4 VAL 9 HG13 0.00 0.05 0.04 -0.04 0.97 1.02 2k3mA4 VAL 9 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 2k3mA4 SER 10 H -0.04 0.67 -0.21 -0.55 8.46 8.34 2k3mA4 SER 10 HA -0.05 0.05 0.37 -0.75 4.49 4.11 2k3mA4 SER 10 HB2 -0.11 -0.06 -0.30 -0.04 3.95 3.44 2k3mA4 SER 10 HB3 -0.06 -0.19 -0.09 -0.04 3.93 3.56 2k3mA4 ARG 11 H -0.03 0.29 0.08 -0.55 8.46 8.25 2k3mA4 ARG 11 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 2k3mA4 ARG 11 HB2 -0.02 -0.10 0.20 -0.04 1.90 1.95 2k3mA4 ARG 11 HB3 -0.01 0.15 0.21 -0.04 1.80 2.10 2k3mA4 ARG 11 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 2k3mA4 ARG 11 HG3 -0.01 -0.03 -0.08 -0.04 1.67 1.50 2k3mA4 ARG 11 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 2k3mA4 ARG 11 HD3 -0.02 -0.04 0.11 -0.04 3.22 3.23 2k3mA4 ALA 12 H -0.01 0.58 -0.10 -0.55 8.40 8.33 2k3mA4 ALA 12 HA -0.01 0.00 0.47 -0.75 4.34 4.05 2k3mA4 ALA 12 HB3 -0.00 -0.06 0.10 -0.04 1.41 1.41 2k3mA4 VAL 13 H -0.01 0.35 -0.01 -0.55 8.24 8.02 2k3mA4 VAL 13 HA -0.01 -0.04 0.41 -0.75 4.13 3.74 2k3mA4 VAL 13 HB -0.01 0.06 0.32 -0.04 2.12 2.45 2k3mA4 VAL 13 HG13 -0.02 -0.05 -0.02 -0.04 0.97 0.84 2k3mA4 VAL 13 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.94 2k3mA4 ALA 14 H -0.02 0.66 -0.26 -0.55 8.40 8.23 2k3mA4 ALA 14 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 2k3mA4 ALA 14 HB3 -0.02 -0.06 0.13 -0.04 1.41 1.41 2k3mA4 ALA 15 H -0.02 0.44 0.08 -0.55 8.40 8.35 2k3mA4 ALA 15 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 2k3mA4 ALA 15 HB3 -0.01 -0.04 0.20 -0.04 1.41 1.52 2k3mA4 ALA 16 H -0.01 0.55 -0.06 -0.55 8.40 8.33 2k3mA4 ALA 16 HA -0.01 -0.28 0.43 -0.75 4.34 3.73 2k3mA4 ALA 16 HB3 -0.00 -0.04 0.08 -0.04 1.41 1.40 2k3mA4 LEU 17 H -0.01 0.36 0.04 -0.55 8.37 8.22 2k3mA4 LEU 17 HA -0.00 -0.14 0.38 -0.75 4.35 3.83 2k3mA4 LEU 17 HB2 -0.00 -0.19 0.26 -0.04 1.64 1.67 2k3mA4 LEU 17 HB3 -0.00 -0.03 0.16 -0.04 1.64 1.73 2k3mA4 LEU 17 HG 0.00 -0.06 0.04 -0.04 1.64 1.59 2k3mA4 LEU 17 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2k3mA4 LEU 17 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2k3mA4 VAL 18 H -0.01 0.61 0.15 -0.55 8.24 8.44 2k3mA4 VAL 18 HA -0.00 -0.04 0.53 -0.75 4.13 3.87 2k3mA4 VAL 18 HB -0.01 -0.08 0.02 -0.04 2.12 2.01 2k3mA4 VAL 18 HG13 -0.01 -0.06 0.07 -0.04 0.97 0.93 2k3mA4 VAL 18 HG23 -0.01 -0.10 -0.11 -0.04 0.95 0.69 2k3mA4 GLY 19 H -0.01 0.19 0.11 -0.55 8.43 8.17 2k3mA4 GLY 19 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.81 2k3mA4 GLY 19 HA3 -0.01 -0.01 0.53 -0.51 4.01 4.00 2k3mA4 PRO 20 HA -0.01 0.18 0.55 -0.51 4.44 4.65 2k3mA4 PRO 20 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 2k3mA4 PRO 20 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2k3mA4 PRO 20 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 2k3mA4 PRO 20 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 2k3mA4 PRO 20 HD2 -0.02 0.04 0.26 -0.04 3.68 3.92 2k3mA4 PRO 20 HD3 -0.02 0.15 0.25 -0.04 3.65 3.98 2k3mA4 GLY 21 H -0.01 0.18 -0.04 -0.55 8.43 8.01 2k3mA4 GLY 21 HA2 -0.01 0.05 0.38 -0.51 4.01 3.93 2k3mA4 GLY 21 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2k3mA4 GLY 22 H -0.01 0.16 0.06 -0.55 8.43 8.09 2k3mA4 GLY 22 HA2 -0.00 -0.06 0.31 -0.51 4.01 3.74 2k3mA4 GLY 22 HA3 -0.00 0.10 -0.24 -0.51 4.01 3.36 2k3mA4 VAL 23 H -0.00 0.67 -0.18 -0.55 8.24 8.18 2k3mA4 VAL 23 HA 0.00 -0.09 0.37 -0.75 4.13 3.66 2k3mA4 VAL 23 HB -0.00 0.08 0.13 -0.04 2.12 2.28 2k3mA4 VAL 23 HG13 0.00 -0.05 0.07 -0.04 0.97 0.95 2k3mA4 VAL 23 HG23 0.00 0.08 0.17 -0.04 0.95 1.16 2k3mA4 ALA 24 H -0.00 0.10 -0.92 -0.55 8.40 7.03 2k3mA4 ALA 24 HA -0.00 -0.05 0.44 -0.75 4.34 3.98 2k3mA4 ALA 24 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.53 2k3mA4 LEU 25 H -0.00 0.54 0.18 -0.55 8.37 8.54 2k3mA4 LEU 25 HA 0.00 -0.01 0.42 -0.75 4.35 4.00 2k3mA4 LEU 25 HB2 0.00 -0.03 0.11 -0.04 1.64 1.67 2k3mA4 LEU 25 HB3 0.00 0.09 0.19 -0.04 1.64 1.88 2k3mA4 LEU 25 HG 0.00 0.06 -0.42 -0.04 1.64 1.24 2k3mA4 LEU 25 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 2k3mA4 LEU 25 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2k3mA4 VAL 26 H 0.00 0.66 -0.08 -0.55 8.24 8.27 2k3mA4 VAL 26 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 2k3mA4 VAL 26 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2k3mA4 VAL 26 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2k3mA4 VAL 26 HG23 0.00 -0.02 0.00 -0.04 0.95 0.90 2k3mA4 VAL 27 H 0.00 0.47 -0.01 -0.55 8.24 8.16 2k3mA4 VAL 27 HA 0.01 -0.04 0.40 -0.75 4.13 3.74 2k3mA4 VAL 27 HB 0.00 0.05 0.24 -0.04 2.12 2.37 2k3mA4 VAL 27 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.91 2k3mA4 VAL 27 HG23 0.01 -0.03 0.04 -0.04 0.95 0.92 2k3mA4 LYS 28 H 0.00 0.49 -0.48 -0.55 8.42 7.88 2k3mA4 LYS 28 HA 0.01 -0.08 0.44 -0.75 4.32 3.93 2k3mA4 LYS 28 HB2 0.00 0.12 0.27 -0.04 1.87 2.23 2k3mA4 LYS 28 HB3 0.00 -0.09 -0.01 -0.04 1.79 1.65 2k3mA4 LYS 28 HG2 0.00 -0.13 0.04 -0.04 1.46 1.33 2k3mA4 LYS 28 HG3 0.00 0.15 0.11 -0.04 1.46 1.69 2k3mA4 LYS 28 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 2k3mA4 LYS 28 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.47 2k3mA4 LYS 28 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2k3mA4 LYS 28 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2k3mA4 VAL 29 H 0.00 0.80 0.15 -0.55 8.24 8.64 2k3mA4 VAL 29 HA 0.00 -0.01 0.42 -0.75 4.13 3.79 2k3mA4 VAL 29 HB 0.00 0.14 0.19 -0.04 2.12 2.40 2k3mA4 VAL 29 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 2k3mA4 VAL 29 HG23 0.00 -0.04 0.05 -0.04 0.95 0.92 2k3mA4 CYS 30 H 0.00 0.60 -0.02 -0.55 8.50 8.54 2k3mA4 CYS 30 HA 0.00 -0.01 0.38 -0.75 4.58 4.20 2k3mA4 CYS 30 HB2 0.00 -0.10 0.08 -0.04 2.97 2.92 2k3mA4 CYS 30 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 2k3mA4 ALA 31 H 0.01 0.23 -0.06 -0.55 8.40 8.03 2k3mA4 ALA 31 HA 0.01 -0.05 0.32 -0.75 4.34 3.87 2k3mA4 ALA 31 HB3 0.02 -0.05 0.01 -0.04 1.41 1.35 2k3mA4 GLY 32 H 0.01 0.37 -0.28 -0.55 8.43 7.99 2k3mA4 GLY 32 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 2k3mA4 GLY 32 HA3 0.01 0.07 0.53 -0.51 4.01 4.10 2k3mA4 LEU 33 H 0.01 0.14 0.05 -0.55 8.37 8.02 2k3mA4 LEU 33 HA 0.01 -0.04 0.36 -0.75 4.35 3.92 2k3mA4 LEU 33 HB2 0.01 0.43 0.07 -0.04 1.64 2.10 2k3mA4 LEU 33 HB3 0.00 -0.21 0.07 -0.04 1.64 1.46 2k3mA4 LEU 33 HG 0.00 -0.00 -0.07 -0.04 1.64 1.52 2k3mA4 LEU 33 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2k3mA4 LEU 33 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2k3mA4 PRO 34 HA 0.04 0.18 0.30 -0.51 4.44 4.45 2k3mA4 PRO 34 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2k3mA4 PRO 34 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2k3mA4 PRO 34 HG2 0.01 -0.02 0.01 -0.04 2.03 1.98 2k3mA4 PRO 34 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2k3mA4 PRO 34 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 2k3mA4 PRO 34 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 2k3mA4 GLY 35 H 0.01 -0.08 -0.39 -0.55 8.43 7.42 2k3mA4 GLY 35 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2k3mA4 GLY 35 HA3 -0.01 -0.16 0.25 -0.51 4.01 3.58 2k3mA4 VAL 36 H -0.00 -0.05 -0.12 -0.55 8.24 7.52 2k3mA4 VAL 36 HA -0.09 0.07 0.43 -0.75 4.13 3.79 2k3mA4 VAL 36 HB -0.02 -0.08 0.10 -0.04 2.12 2.08 2k3mA4 VAL 36 HG13 0.02 0.04 -0.02 -0.04 0.97 0.97 2k3mA4 VAL 36 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 2k3mA4 ILE 37 H 0.05 -0.00 0.09 -0.55 8.25 7.84 2k3mA4 ILE 37 HA 0.08 -0.03 0.34 -0.75 4.18 3.81 2k3mA4 ILE 37 HB 0.06 0.14 -0.39 -0.04 1.89 1.66 2k3mA4 ILE 37 HG12 0.03 0.09 0.06 -0.04 1.49 1.64 2k3mA4 ILE 37 HG13 0.03 -0.09 0.02 -0.04 1.21 1.13 2k3mA4 ILE 37 HG23 0.11 0.05 0.17 -0.04 0.93 1.21 2k3mA4 ILE 37 HD13 0.02 -0.04 -0.16 -0.04 0.88 0.66 2k3mA4 HIS 38 H 0.14 0.15 0.11 -0.55 8.41 8.26 2k3mA4 HIS 38 HA -0.01 0.17 0.86 -0.75 4.63 4.90 2k3mA4 HIS 38 HB2 -0.00 -0.09 -0.06 -0.04 3.26 3.07 2k3mA4 HIS 38 HB3 -0.01 -0.02 -0.12 -0.04 3.20 3.01 2k3mA4 HIS 38 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.78 2k3mA4 HIS 38 HE1 0.00 0.14 -0.03 -0.04 7.75 7.82 2k3mA4 THR 39 H -0.06 0.21 0.05 -0.55 8.28 7.93 2k3mA4 THR 39 HA 0.01 0.21 0.92 -0.75 4.39 4.78 2k3mA4 THR 39 HB -0.01 0.02 0.05 -0.04 4.32 4.33 2k3mA4 THR 39 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.11 2k3mA4 PRO 40 HA 0.01 0.08 0.35 -0.51 4.44 4.37 2k3mA4 PRO 40 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 2k3mA4 PRO 40 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2k3mA4 PRO 40 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2k3mA4 PRO 40 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2k3mA4 PRO 40 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2k3mA4 PRO 40 HD3 0.02 0.31 0.25 -0.04 3.65 4.19 2k3mA4 ALA 41 H -0.01 0.12 -0.38 -0.55 8.40 7.58 2k3mA4 ALA 41 HA -0.02 0.17 0.85 -0.75 4.34 4.58 2k3mA4 ALA 41 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 2k3mA4 ARG 42 H -0.04 0.32 0.13 -0.55 8.46 8.31 2k3mA4 ARG 42 HA -0.04 0.07 0.39 -0.75 4.34 4.01 2k3mA4 ARG 42 HB2 -0.06 -0.15 0.15 -0.04 1.90 1.79 2k3mA4 ARG 42 HB3 -0.05 0.25 -0.08 -0.04 1.80 1.87 2k3mA4 ARG 42 HG2 -0.14 0.00 -0.36 -0.04 1.67 1.14 2k3mA4 ARG 42 HG3 -0.14 -0.03 -0.15 -0.04 1.67 1.30 2k3mA4 ARG 42 HD2 -0.10 -0.02 -0.11 -0.04 3.22 2.95 2k3mA4 ARG 42 HD3 -0.06 -0.14 -0.76 -0.04 3.22 2.22 2k3mA4 ARG 43 H -0.05 0.17 0.14 -0.55 8.46 8.16 2k3mA4 ARG 43 HA -0.02 0.06 0.45 -0.75 4.34 4.07 2k3mA4 ARG 43 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.01 2k3mA4 ARG 43 HB3 -0.00 0.05 0.20 -0.04 1.80 2.01 2k3mA4 ARG 43 HG2 0.16 -0.04 -0.10 -0.04 1.67 1.66 2k3mA4 ARG 43 HG3 0.04 -0.03 0.10 -0.04 1.67 1.74 2k3mA4 ARG 43 HD2 -0.10 -0.05 0.06 -0.04 3.22 3.10 2k3mA4 ARG 43 HD3 0.01 0.20 0.12 -0.04 3.22 3.51 2k3mA4 GLY 44 H -0.20 0.08 -0.13 -0.55 8.43 7.64 2k3mA4 GLY 44 HA2 -0.52 0.02 0.23 -0.51 4.01 3.23 2k3mA4 GLY 44 HA3 -1.18 0.20 0.79 -0.51 4.01 3.31 2k3mA4 PHE 45 H -0.13 0.21 -0.06 -0.55 8.34 7.80 2k3mA4 PHE 45 HA 0.02 0.18 0.52 -0.75 4.62 4.58 2k3mA4 PHE 45 HB2 0.04 -0.02 -0.16 -0.04 3.15 2.97 2k3mA4 PHE 45 HB3 -0.06 -0.01 0.06 -0.04 3.06 3.00 2k3mA4 PHE 45 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.19 2k3mA4 PHE 45 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.24 2k3mA4 PHE 45 HZ 0.02 -0.04 0.07 -0.04 7.32 7.33 2k3mA4 PHE 46 H 0.08 0.15 0.03 -0.55 8.34 8.04 2k3mA4 PHE 46 HA 0.06 -0.10 0.40 -0.75 4.62 4.23 2k3mA4 PHE 46 HB2 0.06 0.35 0.70 -0.04 3.15 4.22 2k3mA4 PHE 46 HB3 0.04 -0.03 0.06 -0.04 3.06 3.08 2k3mA4 PHE 46 HD2 0.12 0.04 -0.18 -0.04 7.28 7.22 2k3mA4 PHE 46 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 2k3mA4 PHE 46 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 2k3mA4 ARG 47 H 0.04 0.04 0.08 -0.55 8.46 8.06 2k3mA4 ARG 47 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 2k3mA4 ARG 47 HB2 0.05 -0.06 0.12 -0.04 1.90 1.97 2k3mA4 ARG 47 HB3 0.11 -0.03 -0.34 -0.04 1.80 1.49 2k3mA4 ARG 47 HG2 0.04 -0.04 0.05 -0.04 1.67 1.69 2k3mA4 ARG 47 HG3 0.04 0.01 -0.17 -0.04 1.67 1.51 2k3mA4 ARG 47 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 2k3mA4 ARG 47 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.02 2k3mA4 CYS 48 H 0.02 0.09 0.15 -0.55 8.50 8.21 2k3mA4 CYS 48 HA 0.00 0.01 0.38 -0.75 4.58 4.21 2k3mA4 CYS 48 HB2 -0.00 -0.02 -0.04 -0.04 2.97 2.86 2k3mA4 CYS 48 HB3 -0.01 0.23 0.01 -0.04 2.97 3.17 2k3mA4 ASN 49 H -0.00 0.14 0.15 -0.55 8.53 8.27 2k3mA4 ASN 49 HA -0.01 0.23 0.64 -0.75 4.76 4.86 2k3mA4 ASN 49 HB2 -0.02 -0.08 -0.24 -0.04 2.88 2.50 2k3mA4 ASN 49 HB3 -0.02 0.02 -0.14 -0.04 2.79 2.61 2k3mA4 ASN 49 HD21 -0.02 -0.14 -0.36 -0.04 7.03 6.46 2k3mA4 ASN 49 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.56 2k3mA4 PRO 50 HA -0.03 0.05 0.27 -0.51 4.44 4.22 2k3mA4 PRO 50 HB2 -0.05 0.04 0.11 -0.04 2.28 2.34 2k3mA4 PRO 50 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 2k3mA4 PRO 50 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2k3mA4 PRO 50 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 2k3mA4 PRO 50 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 2k3mA4 PRO 50 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 2k3mA4 GLU 51 H -0.02 0.97 0.86 -0.55 8.60 9.86 2k3mA4 GLU 51 HA -0.01 0.05 0.39 -0.75 4.29 3.96 2k3mA4 GLU 51 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 2k3mA4 GLU 51 HB3 -0.02 0.04 0.17 -0.04 1.99 2.14 2k3mA4 GLU 51 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 2k3mA4 GLU 51 HG3 -0.02 0.04 0.09 -0.04 2.34 2.41 2k3mA4 ARG 52 H -0.02 0.16 -0.24 -0.55 8.46 7.81 2k3mA4 ARG 52 HA -0.02 0.10 0.58 -0.75 4.34 4.25 2k3mA4 ARG 52 HB2 -0.03 -0.05 -0.23 -0.04 1.90 1.55 2k3mA4 ARG 52 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.73 2k3mA4 ARG 52 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.59 2k3mA4 ARG 52 HG3 -0.03 0.36 -0.84 -0.04 1.67 1.12 2k3mA4 ARG 52 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.04 2k3mA4 ARG 52 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 2k3mA4 ILE 53 H -0.03 0.10 0.09 -0.55 8.25 7.87 2k3mA4 ILE 53 HA -0.05 0.11 0.59 -0.75 4.18 4.07 2k3mA4 ILE 53 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2k3mA4 ILE 53 HG12 0.00 0.02 0.00 -0.04 1.49 1.47 2k3mA4 ILE 53 HG13 -0.09 -0.18 0.17 -0.04 1.21 1.07 2k3mA4 ILE 53 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.65 2k3mA4 ILE 53 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 2k3mA4 GLN 54 H -0.23 0.21 0.15 -0.55 8.47 8.06 2k3mA4 GLN 54 HA -0.12 0.17 0.82 -0.75 4.36 4.47 2k3mA4 GLN 54 HB2 -0.30 -0.02 -0.07 -0.04 2.15 1.73 2k3mA4 GLN 54 HB3 -0.14 0.10 -0.01 -0.04 2.02 1.93 2k3mA4 GLN 54 HG2 -0.48 -0.05 0.14 -0.04 2.40 1.98 2k3mA4 GLN 54 HG3 -0.28 -0.07 0.02 -0.04 2.39 2.02 2k3mA4 GLN 54 HE21 -0.04 0.43 0.04 -0.04 6.97 7.36 2k3mA4 GLN 54 HE22 -0.08 -0.32 0.06 -0.04 7.69 7.31 2k3mA4 ILE 55 H -0.12 0.31 0.15 -0.55 8.25 8.05 2k3mA4 ILE 55 HA -0.11 0.13 0.75 -0.75 4.18 4.19 2k3mA4 ILE 55 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 2k3mA4 ILE 55 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.33 2k3mA4 ILE 55 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.09 2k3mA4 ILE 55 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.54 2k3mA4 ILE 55 HD13 -0.04 -0.04 -0.16 -0.04 0.88 0.59 2k3mA4 GLY 56 H -0.03 0.19 0.13 -0.55 8.43 8.17 2k3mA4 GLY 56 HA2 0.04 0.03 0.29 -0.51 4.01 3.85 2k3mA4 GLY 56 HA3 -0.09 0.21 0.77 -0.51 4.01 4.38 2k3mA4 ASP 57 H -0.20 0.00 -0.15 -0.55 8.40 7.51 2k3mA4 ASP 57 HA -0.56 0.09 0.71 -0.75 4.63 4.10 2k3mA4 ASP 57 HB2 -0.68 -0.03 0.02 -0.04 2.71 1.98 2k3mA4 ASP 57 HB3 -1.75 0.15 -0.08 -0.04 2.70 0.98 2k3mA4 TRP 58 H -0.56 0.15 0.14 -0.55 7.97 7.15 2k3mA4 TRP 58 HA -0.16 0.17 0.54 -0.75 4.62 4.41 2k3mA4 TRP 58 HB2 -0.54 -0.07 0.01 -0.04 3.23 2.60 2k3mA4 TRP 58 HB3 -0.27 -0.10 0.15 -0.04 3.23 2.97 2k3mA4 TRP 58 HD1 -0.16 -0.03 -0.54 -0.04 7.22 6.45 2k3mA4 TRP 58 HE1 -0.10 0.00 -0.09 -0.04 10.20 9.97 2k3mA4 TRP 58 HE3 -0.65 -0.08 -0.04 -0.04 7.59 6.78 2k3mA4 TRP 58 HZ2 -0.07 0.02 -0.01 -0.04 7.44 7.34 2k3mA4 TRP 58 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.04 2k3mA4 TRP 58 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.10 2k3mA4 ARG 59 H 0.19 0.06 0.17 -0.55 8.46 8.32 2k3mA4 ARG 59 HA 0.36 0.33 0.76 -0.75 4.34 5.03 2k3mA4 ARG 59 HB2 0.19 0.09 0.07 -0.04 1.90 2.21 2k3mA4 ARG 59 HB3 0.19 0.10 0.10 -0.04 1.80 2.15 2k3mA4 ARG 59 HG2 0.30 -0.29 0.28 -0.04 1.67 1.92 2k3mA4 ARG 59 HG3 0.23 0.09 0.11 -0.04 1.67 2.05 2k3mA4 ARG 59 HD2 0.12 0.03 0.07 -0.04 3.22 3.40 2k3mA4 ARG 59 HD3 0.12 0.08 0.06 -0.04 3.22 3.44 2k3mA4 TYR 60 H 0.29 0.10 0.16 -0.55 8.29 8.29 2k3mA4 TYR 60 HA 0.13 0.17 0.47 -0.75 4.56 4.59 2k3mA4 TYR 60 HB2 0.11 0.05 0.17 -0.04 3.06 3.35 2k3mA4 TYR 60 HB3 0.09 0.04 0.14 -0.04 2.98 3.22 2k3mA4 TYR 60 HD2 0.13 -0.03 0.01 -0.04 7.15 7.22 2k3mA4 TYR 60 HE2 0.05 0.03 -0.03 -0.04 6.85 6.86 2k3mA4 GLU 61 H -0.07 0.06 -1.34 -0.55 8.60 6.71 2k3mA4 GLU 61 HA -0.21 0.05 0.31 -0.75 4.29 3.68 2k3mA4 GLU 61 HB2 -0.11 0.03 -0.25 -0.04 2.09 1.71 2k3mA4 GLU 61 HB3 -0.06 0.11 -0.18 -0.04 1.99 1.83 2k3mA4 GLU 61 HG2 -0.49 -0.04 0.06 -0.04 2.34 1.83 2k3mA4 GLU 61 HG3 -0.62 -0.01 0.01 -0.04 2.34 1.68 2k3mA4 VAL 62 H 0.13 0.30 -0.54 -0.55 8.24 7.58 2k3mA4 VAL 62 HA 0.10 0.06 0.32 -0.75 4.13 3.85 2k3mA4 VAL 62 HB 0.05 0.07 0.01 -0.04 2.12 2.21 2k3mA4 VAL 62 HG13 0.05 0.08 0.09 -0.04 0.97 1.15 2k3mA4 VAL 62 HG23 0.11 0.02 0.02 -0.04 0.95 1.05 2k3mA4 ALA 63 H 0.13 0.18 -0.17 -0.55 8.40 7.99 2k3mA4 ALA 63 HA 0.06 0.11 0.30 -0.75 4.34 4.06 2k3mA4 ALA 63 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 2k3mA4 HIS 64 H 0.21 0.08 -0.25 -0.55 8.41 7.90 2k3mA4 HIS 64 HA 0.04 0.02 0.27 -0.75 4.63 4.20 2k3mA4 HIS 64 HB2 0.14 -0.02 0.06 -0.04 3.26 3.41 2k3mA4 HIS 64 HB3 -0.07 -0.10 0.18 -0.04 3.20 3.17 2k3mA4 HIS 64 HD2 0.12 -0.01 -0.02 -0.04 6.97 7.02 2k3mA4 HIS 64 HE1 -0.21 -0.01 -0.09 -0.04 7.75 7.40 2k3mA4 ASP 65 H 0.16 0.81 0.11 -0.55 8.40 8.93 2k3mA4 ASP 65 HA 0.08 -0.01 0.48 -0.75 4.63 4.44 2k3mA4 ASP 65 HB2 -0.00 -0.10 0.07 -0.04 2.71 2.63 2k3mA4 ASP 65 HB3 0.08 0.04 0.03 -0.04 2.70 2.80 2k3mA4 GLY 66 H 0.06 0.49 0.02 -0.55 8.43 8.45 2k3mA4 GLY 66 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 2k3mA4 GLY 66 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 2k3mA4 ARG 67 H -0.03 0.90 -0.96 -0.55 8.46 7.82 2k3mA4 ARG 67 HA -0.04 0.08 0.61 -0.75 4.34 4.23 2k3mA4 ARG 67 HB2 -0.11 0.16 0.10 -0.04 1.90 2.01 2k3mA4 ARG 67 HB3 -0.10 -0.56 0.21 -0.04 1.80 1.31 2k3mA4 ARG 67 HG2 -0.07 -0.13 0.06 -0.04 1.67 1.49 2k3mA4 ARG 67 HG3 -0.09 0.45 0.06 -0.04 1.67 2.06 2k3mA4 ARG 67 HD2 -0.32 0.10 0.13 -0.04 3.22 3.09 2k3mA4 ARG 67 HD3 -0.14 -0.18 0.07 -0.04 3.22 2.93 2k3mA4 LEU 68 H -0.00 0.26 -0.28 -0.55 8.37 7.81 2k3mA4 LEU 68 HA 0.03 0.07 -0.01 -0.75 4.35 3.69 2k3mA4 LEU 68 HB2 0.04 0.04 -0.05 -0.04 1.64 1.63 2k3mA4 LEU 68 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 2k3mA4 LEU 68 HG 0.01 -0.10 -0.22 -0.04 1.64 1.30 2k3mA4 LEU 68 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 2k3mA4 LEU 68 HD23 0.03 0.03 -0.03 -0.04 0.89 0.89 2k3mA4 LEU 69 H -0.01 0.09 -0.91 -0.55 8.37 6.98 2k3mA4 LEU 69 HA -0.00 0.10 0.49 -0.75 4.35 4.18 2k3mA4 LEU 69 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2k3mA4 LEU 69 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 2k3mA4 LEU 69 HG -0.04 -0.12 0.11 -0.04 1.64 1.55 2k3mA4 LEU 69 HD13 -0.05 0.03 0.06 -0.04 0.93 0.93 2k3mA4 LEU 69 HD23 -0.01 0.02 0.10 -0.04 0.89 0.97 2k3mA4 ALA 70 H -0.10 0.00 0.10 -0.55 8.40 7.85 2k3mA4 ALA 70 HA -0.33 0.11 0.59 -0.75 4.34 3.96 2k3mA4 ALA 70 HB3 -0.13 -0.02 0.17 -0.04 1.41 1.39 2k3mA4 ALA 71 H -0.14 0.08 0.12 -0.55 8.40 7.91 2k3mA4 ALA 71 HA -0.02 -0.02 0.31 -0.75 4.34 3.86 2k3mA4 ALA 71 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.21 2k3mA4 HIS 72 H -0.26 0.30 -2.27 -0.55 8.41 5.64 2k3mA4 HIS 72 HA -0.01 0.19 0.41 -0.75 4.63 4.46 2k3mA4 HIS 72 HB2 -0.01 -0.15 0.04 -0.04 3.26 3.11 2k3mA4 HIS 72 HB3 -0.01 0.37 0.18 -0.04 3.20 3.70 2k3mA4 HIS 72 HD2 -0.01 -0.01 0.12 -0.04 6.97 7.03 2k3mA4 HIS 72 HE1 -0.02 -0.13 0.02 -0.04 7.75 7.57 2k3mA4 MET 73 H 0.13 0.11 -0.18 -0.55 8.47 7.99 2k3mA4 MET 73 HA -0.05 0.12 0.59 -0.75 4.52 4.42 2k3mA4 MET 73 HB2 -0.10 -0.02 -0.08 -0.04 2.15 1.91 2k3mA4 MET 73 HB3 -0.20 0.03 0.06 -0.04 2.03 1.88 2k3mA4 MET 73 HG2 -1.19 0.07 0.08 -0.04 2.63 1.54 2k3mA4 MET 73 HG3 -0.10 -0.15 0.06 -0.04 2.56 2.33 2k3mA4 MET 73 HE3 -0.34 0.01 0.01 -0.04 2.10 1.75 2k3mA4 VAL 74 H 0.14 0.01 -0.05 -0.55 8.24 7.79 2k3mA4 VAL 74 HA -0.00 0.00 0.35 -0.75 4.13 3.73 2k3mA4 VAL 74 HB 0.02 0.04 0.17 -0.04 2.12 2.31 2k3mA4 VAL 74 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2k3mA4 VAL 74 HG23 0.05 -0.00 0.06 -0.04 0.95 1.02 2k3mA4 ASN 75 H 0.02 0.71 -0.37 -0.55 8.53 8.34 2k3mA4 ASN 75 HA -0.02 -0.04 0.31 -0.75 4.76 4.25 2k3mA4 ASN 75 HB2 0.01 -0.02 -0.06 -0.04 2.88 2.77 2k3mA4 ASN 75 HB3 0.02 0.23 -0.04 -0.04 2.79 2.96 2k3mA4 ASN 75 HD21 0.00 0.09 0.09 -0.04 7.03 7.16 2k3mA4 ASN 75 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 2k3mA4 GLY 76 H -0.03 0.61 -1.29 -0.55 8.43 7.17 2k3mA4 GLY 76 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.69 2k3mA4 GLY 76 HA3 -0.08 0.06 0.30 -0.51 4.01 3.78 2k3mA4 ILE 77 H -0.03 0.77 -0.39 -0.55 8.25 8.05 2k3mA4 ILE 77 HA -0.04 -0.01 0.37 -0.75 4.18 3.74 2k3mA4 ILE 77 HB -0.03 -0.05 -0.05 -0.04 1.89 1.72 2k3mA4 ILE 77 HG12 -0.03 0.11 -0.05 -0.04 1.49 1.48 2k3mA4 ILE 77 HG13 -0.03 -0.14 0.10 -0.04 1.21 1.10 2k3mA4 ILE 77 HG23 -0.02 0.04 0.02 -0.04 0.93 0.93 2k3mA4 ILE 77 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2k3mA4 VAL 78 H -0.03 0.53 -0.05 -0.55 8.24 8.14 2k3mA4 VAL 78 HA -0.03 -0.04 0.39 -0.75 4.13 3.69 2k3mA4 VAL 78 HB -0.03 0.02 0.14 -0.04 2.12 2.21 2k3mA4 VAL 78 HG13 0.02 0.06 -0.07 -0.04 0.97 0.94 2k3mA4 VAL 78 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2k3mA4 ILE 79 H -0.04 0.48 -0.63 -0.55 8.25 7.51 2k3mA4 ILE 79 HA 0.01 0.02 0.65 -0.75 4.18 4.12 2k3mA4 ILE 79 HB -0.22 -0.05 0.04 -0.04 1.89 1.62 2k3mA4 ILE 79 HG12 -0.12 0.23 0.21 -0.04 1.49 1.78 2k3mA4 ILE 79 HG13 -0.17 -0.06 -0.26 -0.04 1.21 0.68 2k3mA4 ILE 79 HG23 -0.13 0.02 0.01 -0.04 0.93 0.79 2k3mA4 ILE 79 HD13 -0.28 -0.03 0.02 -0.04 0.88 0.55 2k3mA4 ALA 80 H -0.06 0.45 0.11 -0.55 8.40 8.35 2k3mA4 ALA 80 HA -0.05 0.05 0.47 -0.75 4.34 4.06 2k3mA4 ALA 80 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 2k3mA4 GLU 81 H -0.03 0.57 -0.18 -0.55 8.60 8.42 2k3mA4 GLU 81 HA -0.01 0.10 0.56 -0.75 4.29 4.19 2k3mA4 GLU 81 HB2 -0.03 0.18 0.03 -0.04 2.09 2.24 2k3mA4 GLU 81 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.86 2k3mA4 GLU 81 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 2k3mA4 GLU 81 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2k3mA4 ASP 82 H -0.01 0.27 0.02 -0.55 8.40 8.14 2k3mA4 ASP 82 HA 0.00 0.04 0.42 -0.75 4.63 4.35 2k3mA4 ASP 82 HB2 0.03 0.18 0.27 -0.04 2.71 3.16 2k3mA4 ASP 82 HB3 0.02 -0.11 0.05 -0.04 2.70 2.62 2k3mA4 ALA 83 H 0.04 0.32 -0.02 -0.55 8.40 8.20 2k3mA4 ALA 83 HA 0.12 -0.10 0.35 -0.75 4.34 3.96 2k3mA4 ALA 83 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 2k3mA4 LEU 84 H 0.02 0.21 -0.32 -0.55 8.37 7.73 2k3mA4 LEU 84 HA 0.02 -0.03 0.36 -0.75 4.35 3.94 2k3mA4 LEU 84 HB2 0.01 0.21 0.21 -0.04 1.64 2.03 2k3mA4 LEU 84 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 2k3mA4 LEU 84 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 2k3mA4 LEU 84 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2k3mA4 LEU 84 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2k3mA4 ILE 85 H 0.03 0.56 -0.22 -0.55 8.25 8.07 2k3mA4 ILE 85 HA 0.02 0.15 0.85 -0.75 4.18 4.44 2k3mA4 ILE 85 HB 0.01 -0.00 0.03 -0.04 1.89 1.89 2k3mA4 ILE 85 HG12 0.01 -0.00 -0.27 -0.04 1.49 1.19 2k3mA4 ILE 85 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 2k3mA4 ILE 85 HG23 0.01 0.05 0.01 -0.04 0.93 0.97 2k3mA4 ILE 85 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2k3mA4 ALA 86 H 0.04 0.09 -0.25 -0.55 8.40 7.74 2k3mA4 ALA 86 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2k3mA4 ALA 86 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.42 2k3mA4 GLU 87 H 0.12 0.78 -0.03 -0.55 8.60 8.92 2k3mA4 GLU 87 HA 0.36 -0.02 0.29 -0.75 4.29 4.16 2k3mA4 GLU 87 HB2 0.11 -0.14 -0.09 -0.04 2.09 1.93 2k3mA4 GLU 87 HB3 0.08 0.12 -0.21 -0.04 1.99 1.94 2k3mA4 GLU 87 HG2 0.08 -0.00 -0.06 -0.04 2.34 2.31 2k3mA4 GLU 87 HG3 0.16 -0.02 0.07 -0.04 2.34 2.52 2k3mA4 ALA 88 H 0.05 0.56 -1.09 -0.55 8.40 7.37 2k3mA4 ALA 88 HA 0.03 0.02 0.51 -0.75 4.34 4.15 2k3mA4 ALA 88 HB3 0.02 -0.01 0.17 -0.04 1.41 1.54 2k3mA4 VAL 89 H -0.01 0.59 -0.53 -0.55 8.24 7.74 2k3mA4 VAL 89 HA -0.05 0.01 0.31 -0.75 4.13 3.65 2k3mA4 VAL 89 HB -0.16 -0.10 0.13 -0.04 2.12 1.95 2k3mA4 VAL 89 HG13 -0.18 -0.03 0.04 -0.04 0.97 0.75 2k3mA4 VAL 89 HG23 -0.34 0.02 -0.14 -0.04 0.95 0.45 2k3mA4 GLY 90 H 0.01 0.19 -2.03 -0.55 8.43 6.05 2k3mA4 GLY 90 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 2k3mA4 GLY 90 HA3 0.02 0.06 0.37 -0.51 4.01 3.95 2k3mA4 PRO 91 HA -0.02 -0.02 0.37 -0.51 4.44 4.27 2k3mA4 PRO 91 HB2 -0.03 0.08 -0.06 -0.04 2.28 2.23 2k3mA4 PRO 91 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.06 2k3mA4 PRO 91 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 2k3mA4 PRO 91 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.05 2k3mA4 PRO 91 HD2 -0.01 0.21 -0.08 -0.04 3.68 3.76 2k3mA4 PRO 91 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 2k3mA4 HIS 92 H 0.06 0.61 -1.06 -0.55 8.41 7.47 2k3mA4 HIS 92 HA -0.09 -0.06 0.34 -0.75 4.63 4.07 2k3mA4 HIS 92 HB2 -0.16 0.01 0.06 -0.04 3.26 3.14 2k3mA4 HIS 92 HB3 -0.08 0.11 0.07 -0.04 3.20 3.25 2k3mA4 HIS 92 HD2 -0.06 -0.02 -0.08 -0.04 6.97 6.75 2k3mA4 HIS 92 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2k3mA4 LEU 93 H -0.12 0.36 -0.21 -0.55 8.37 7.85 2k3mA4 LEU 93 HA -0.62 0.05 0.35 -0.75 4.35 3.37 2k3mA4 LEU 93 HB2 -0.10 -0.01 0.02 -0.04 1.64 1.51 2k3mA4 LEU 93 HB3 -0.06 0.05 0.10 -0.04 1.64 1.68 2k3mA4 LEU 93 HG -0.07 -0.18 0.03 -0.04 1.64 1.38 2k3mA4 LEU 93 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.72 2k3mA4 LEU 93 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 2k3mA4 ALA 94 H -0.12 0.35 -0.19 -0.55 8.40 7.90 2k3mA4 ALA 94 HA -0.07 0.01 0.47 -0.75 4.34 3.99 2k3mA4 ALA 94 HB3 -0.05 0.01 0.17 -0.04 1.41 1.50 2k3mA4 ARG 95 H -0.09 0.42 0.03 -0.55 8.46 8.26 2k3mA4 ARG 95 HA -0.06 0.00 0.40 -0.75 4.34 3.93 2k3mA4 ARG 95 HB2 -0.08 0.10 0.03 -0.04 1.90 1.91 2k3mA4 ARG 95 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.70 2k3mA4 ARG 95 HG2 -0.06 0.00 0.04 -0.04 1.67 1.62 2k3mA4 ARG 95 HG3 -0.05 0.10 -0.01 -0.04 1.67 1.67 2k3mA4 ARG 95 HD2 -0.04 0.04 0.01 -0.04 3.22 3.19 2k3mA4 ARG 95 HD3 -0.04 -0.09 0.00 -0.04 3.22 3.05 2k3mA4 ALA 96 H -0.22 0.55 -0.54 -0.55 8.40 7.65 2k3mA4 ALA 96 HA -0.09 -0.05 0.29 -0.75 4.34 3.74 2k3mA4 ALA 96 HB3 -0.34 0.04 0.03 -0.04 1.41 1.11 2k3mA4 LEU 97 H -0.12 0.77 -0.03 -0.55 8.37 8.44 2k3mA4 LEU 97 HA -0.04 -0.05 0.31 -0.75 4.35 3.81 2k3mA4 LEU 97 HB2 -0.07 0.23 0.31 -0.04 1.64 2.07 2k3mA4 LEU 97 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.60 2k3mA4 LEU 97 HG -0.03 -0.05 0.12 -0.04 1.64 1.63 2k3mA4 LEU 97 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.88 2k3mA4 LEU 97 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 2k3mA4 GLY 98 H -0.05 0.28 -1.09 -0.55 8.43 7.02 2k3mA4 GLY 98 HA2 -0.02 0.01 0.53 -0.51 4.01 4.03 2k3mA4 GLY 98 HA3 -0.02 0.02 0.35 -0.51 4.01 3.84 2k3mA4 GLN 99 H -0.03 0.69 0.31 -0.55 8.47 8.89 2k3mA4 GLN 99 HA -0.00 -0.04 0.49 -0.75 4.36 4.06 2k3mA4 GLN 99 HB2 -0.02 0.03 -0.00 -0.04 2.15 2.12 2k3mA4 GLN 99 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 2k3mA4 GLN 99 HG2 -0.03 0.23 0.04 -0.04 2.40 2.60 2k3mA4 GLN 99 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.24 2k3mA4 GLN 99 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.80 2k3mA4 GLN 99 HE22 -0.01 0.01 -0.11 -0.04 7.69 7.54 2k3mA4 ILE 100 H -0.00 0.25 -1.16 -0.55 8.25 6.78 2k3mA4 ILE 100 HA 0.03 0.00 0.28 -0.75 4.18 3.74 2k3mA4 ILE 100 HB -0.01 -0.01 -0.20 -0.04 1.89 1.63 2k3mA4 ILE 100 HG12 0.06 -0.04 -0.24 -0.04 1.49 1.23 2k3mA4 ILE 100 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 2k3mA4 ILE 100 HG23 0.02 0.01 0.08 -0.04 0.93 1.01 2k3mA4 ILE 100 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2k3mA4 VAL 101 H 0.05 0.33 -0.06 -0.55 8.24 8.00 2k3mA4 VAL 101 HA 0.18 0.13 0.31 -0.75 4.13 3.99 2k3mA4 VAL 101 HB 0.07 0.07 0.10 -0.04 2.12 2.32 2k3mA4 VAL 101 HG13 0.02 0.06 0.11 -0.04 0.97 1.11 2k3mA4 VAL 101 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.76 2k3mA4 CYS 102 H 0.01 0.21 -0.14 -0.55 8.50 8.04 2k3mA4 CYS 102 HA -0.02 -0.19 0.36 -0.75 4.58 3.98 2k3mA4 CYS 102 HB2 -0.00 -0.04 0.12 -0.04 2.97 3.00 2k3mA4 CYS 102 HB3 0.00 0.12 0.07 -0.04 2.97 3.11 2k3mA4 ARG 103 H 0.04 0.12 -1.28 -0.55 8.46 6.78 2k3mA4 ARG 103 HA 0.02 0.04 0.58 -0.75 4.34 4.23 2k3mA4 ARG 103 HB2 0.04 -0.04 0.02 -0.04 1.90 1.88 2k3mA4 ARG 103 HB3 0.07 0.12 0.21 -0.04 1.80 2.15 2k3mA4 ARG 103 HG2 0.06 -0.02 0.01 -0.04 1.67 1.67 2k3mA4 ARG 103 HG3 0.08 -0.07 -0.04 -0.04 1.67 1.60 2k3mA4 ARG 103 HD2 0.10 0.07 -0.09 -0.04 3.22 3.26 2k3mA4 ARG 103 HD3 0.10 -0.03 -0.28 -0.04 3.22 2.97 2k3mA4 TYR 104 H 0.12 0.65 0.20 -0.55 8.29 8.70 2k3mA4 TYR 104 HA 0.01 0.09 0.65 -0.75 4.56 4.56 2k3mA4 TYR 104 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 2k3mA4 TYR 104 HB3 -0.00 0.06 0.05 -0.04 2.98 3.06 2k3mA4 TYR 104 HD2 0.00 -0.02 0.01 -0.04 7.15 7.11 2k3mA4 TYR 104 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.80 2k3mA4 GLY 105 H -0.10 0.20 -0.83 -0.55 8.43 7.16 2k3mA4 GLY 105 HA2 -0.34 0.09 0.49 -0.51 4.01 3.74 2k3mA4 GLY 105 HA3 -0.23 -0.16 0.24 -0.51 4.01 3.34 2k3mA4 ALA 106 H -0.07 0.05 -0.07 -0.55 8.40 7.76 2k3mA4 ALA 106 HA -0.03 -0.16 0.41 -0.75 4.34 3.81 2k3mA4 ALA 106 HB3 -0.03 0.09 0.10 -0.04 1.41 1.53 2k3mA4 THR 107 H -0.04 0.01 0.05 -0.55 8.28 7.75 2k3mA4 THR 107 HA -0.03 0.29 0.80 -0.75 4.39 4.70 2k3mA4 THR 107 HB -0.05 -0.03 -0.08 -0.04 4.32 4.12 2k3mA4 THR 107 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.97 2k3mA4 VAL 108 H -0.02 -0.07 0.04 -0.55 8.24 7.64 2k3mA4 VAL 108 HA -0.01 0.18 0.59 -0.75 4.13 4.14 2k3mA4 VAL 108 HB -0.01 0.04 0.01 -0.04 2.12 2.13 2k3mA4 VAL 108 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 2k3mA4 VAL 108 HG23 -0.01 -0.06 0.15 -0.04 0.95 0.98 2k3mA4 ILE 109 H -0.01 0.08 0.05 -0.55 8.25 7.82 2k3mA4 ILE 109 HA -0.01 -0.00 0.36 -0.75 4.18 3.77 2k3mA4 ILE 109 HB -0.00 0.04 0.03 -0.04 1.89 1.92 2k3mA4 ILE 109 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.41 2k3mA4 ILE 109 HG13 -0.01 0.02 -0.53 -0.04 1.21 0.64 2k3mA4 ILE 109 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.94 2k3mA4 ILE 109 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.76 2k3mA4 PRO 110 HA -0.01 0.03 0.23 -0.51 4.44 4.18 2k3mA4 PRO 110 HB2 -0.01 0.10 -0.11 -0.04 2.28 2.21 2k3mA4 PRO 110 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 2k3mA4 PRO 110 HG2 -0.02 0.08 -0.03 -0.04 2.03 2.02 2k3mA4 PRO 110 HG3 -0.02 0.13 -0.02 -0.04 2.03 2.09 2k3mA4 PRO 110 HD2 -0.02 0.06 -1.51 -0.04 3.68 2.17 2k3mA4 PRO 110 HD3 -0.02 -0.02 -0.27 -0.04 3.65 3.30 2k3mA4 ASN 111 H -0.01 0.37 -0.56 -0.55 8.53 7.78 2k3mA4 ASN 111 HA -0.01 0.08 0.40 -0.75 4.76 4.48 2k3mA4 ASN 111 HB2 -0.01 0.00 0.05 -0.04 2.88 2.89 2k3mA4 ASN 111 HB3 -0.01 0.09 0.13 -0.04 2.79 2.96 2k3mA4 ASN 111 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 2k3mA4 ASN 111 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 2k3mA4 ILE 112 H -0.01 0.19 0.07 -0.55 8.25 7.95 2k3mA4 ILE 112 HA -0.02 0.11 0.50 -0.75 4.18 4.02 2k3mA4 ILE 112 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2k3mA4 ILE 112 HG12 -0.01 0.00 0.01 -0.04 1.49 1.45 2k3mA4 ILE 112 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 2k3mA4 ILE 112 HG23 -0.04 -0.00 -0.23 -0.04 0.93 0.62 2k3mA4 ILE 112 HD13 -0.02 0.01 0.01 -0.04 0.88 0.83 2k3mA4 ASN 113 H -0.01 0.65 -0.23 -0.55 8.53 8.39 2k3mA4 ASN 113 HA -0.01 0.03 0.31 -0.75 4.76 4.33 2k3mA4 ASN 113 HB2 -0.01 -0.08 -0.25 -0.04 2.88 2.50 2k3mA4 ASN 113 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 2k3mA4 ASN 113 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 2k3mA4 ASN 113 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.61 2k3mA4 ALA 114 H -0.01 0.50 -0.18 -0.55 8.40 8.16 2k3mA4 ALA 114 HA -0.01 -0.00 0.36 -0.75 4.34 3.94 2k3mA4 ALA 114 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2k3mA4 ALA 115 H -0.02 0.10 -0.91 -0.55 8.40 7.03 2k3mA4 ALA 115 HA -0.01 0.06 0.44 -0.75 4.34 4.07 2k3mA4 ALA 115 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2k3mA4 ILE 116 H -0.03 0.70 0.14 -0.55 8.25 8.50 2k3mA4 ILE 116 HA -0.04 0.04 0.39 -0.75 4.18 3.82 2k3mA4 ILE 116 HB -0.08 -0.01 0.05 -0.04 1.89 1.80 2k3mA4 ILE 116 HG12 -0.05 -0.07 -0.16 -0.04 1.49 1.17 2k3mA4 ILE 116 HG13 -0.09 -0.03 0.03 -0.04 1.21 1.08 2k3mA4 ILE 116 HG23 -0.04 0.06 0.01 -0.04 0.93 0.92 2k3mA4 ILE 116 HD13 -0.20 0.02 -0.04 -0.04 0.88 0.62 2k3mA4 GLU 117 H -0.02 0.56 -0.13 -0.55 8.60 8.47 2k3mA4 GLU 117 HA -0.00 -0.06 0.34 -0.75 4.29 3.81 2k3mA4 GLU 117 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 2k3mA4 GLU 117 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 2k3mA4 GLU 117 HG2 0.00 -0.08 -0.50 -0.04 2.34 1.73 2k3mA4 GLU 117 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 2k3mA4 VAL 118 H -0.01 0.34 -0.24 -0.55 8.24 7.78 2k3mA4 VAL 118 HA -0.00 -0.02 0.16 -0.75 4.13 3.51 2k3mA4 VAL 118 HB -0.01 0.16 0.01 -0.04 2.12 2.24 2k3mA4 VAL 118 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.89 2k3mA4 VAL 118 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.97 2k3mA4 LEU 119 H -0.01 0.24 -1.46 -0.55 8.37 6.59 2k3mA4 LEU 119 HA -0.01 -0.01 0.49 -0.75 4.35 4.07 2k3mA4 LEU 119 HB2 -0.02 0.02 0.17 -0.04 1.64 1.78 2k3mA4 LEU 119 HB3 -0.02 -0.09 0.17 -0.04 1.64 1.66 2k3mA4 LEU 119 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 2k3mA4 LEU 119 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2k3mA4 LEU 119 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 2k3mA4 GLY 120 H -0.00 0.25 0.15 -0.55 8.43 8.27 2k3mA4 GLY 120 HA2 0.01 0.06 0.51 -0.51 4.01 4.08 2k3mA4 GLY 120 HA3 0.01 -0.11 0.37 -0.51 4.01 3.77 2k3mA4 THR 121 H 0.01 -0.21 0.17 -0.55 8.28 7.70 2k3mA4 THR 121 HA 0.01 0.19 0.47 -0.75 4.39 4.31 2k3mA4 THR 121 HB 0.04 0.18 -0.00 -0.04 4.32 4.50 2k3mA4 THR 121 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.10 2k3mA4 GLY 122 H 0.01 -0.12 0.12 -0.55 8.43 7.89 2k3mA4 GLY 122 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2k3mA4 GLY 122 HA3 0.01 0.18 0.63 -0.51 4.01 4.32 2k3mA4 THR 123 H 0.01 0.16 -0.37 -0.55 8.28 7.54 2k3mA4 THR 123 HA 0.02 -0.00 0.28 -0.75 4.39 3.93 2k3mA4 THR 123 HB 0.03 0.00 0.09 -0.04 4.32 4.40 2k3mA4 THR 123 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2k3mA4 ASP 124 H 0.05 0.18 0.22 -0.55 8.40 8.30 2k3mA4 ASP 124 HA 0.09 0.09 0.75 -0.75 4.63 4.80 2k3mA4 ASP 124 HB2 0.03 -0.07 0.03 -0.04 2.71 2.66 2k3mA4 ASP 124 HB3 0.03 0.10 -0.07 -0.04 2.70 2.72 2k3mA4 TYR 125 H 0.14 0.28 0.17 -0.55 8.29 8.33 2k3mA4 TYR 125 HA 0.02 0.14 0.69 -0.75 4.56 4.65 2k3mA4 TYR 125 HB2 -0.01 0.06 0.02 -0.04 3.06 3.09 2k3mA4 TYR 125 HB3 -0.00 -0.04 -0.26 -0.04 2.98 2.64 2k3mA4 TYR 125 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 2k3mA4 TYR 125 HE2 -0.15 0.01 -0.16 -0.04 6.85 6.51 2k3mA4 ARG 126 H -0.23 0.29 0.17 -0.55 8.46 8.14 2k3mA4 ARG 126 HA -0.72 0.10 0.65 -0.75 4.34 3.62 2k3mA4 ARG 126 HB2 -0.12 0.01 -0.10 -0.04 1.90 1.65 2k3mA4 ARG 126 HB3 -0.12 -0.02 -0.04 -0.04 1.80 1.58 2k3mA4 ARG 126 HG2 -0.20 0.37 -0.03 -0.04 1.67 1.78 2k3mA4 ARG 126 HG3 -0.08 -0.01 -0.14 -0.04 1.67 1.40 2k3mA4 ARG 126 HD2 -0.07 0.04 0.02 -0.04 3.22 3.17 2k3mA4 ARG 126 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2k3mA4 PHE 127 H -0.06 0.11 0.03 -0.55 8.34 7.88 2k3mA4 PHE 127 HA -0.07 0.15 0.26 -0.75 4.62 4.20 2k3mA4 PHE 127 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 2k3mA4 PHE 127 HB3 0.05 0.10 -0.43 -0.04 3.06 2.73 2k3mA4 PHE 127 HD2 -0.05 -0.04 -0.06 -0.04 7.28 7.08 2k3mA4 PHE 127 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 2k3mA4 PHE 127 HZ 0.06 -0.06 -0.12 -0.04 7.32 7.16