============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 -17.543 -5.324 2.360 -99.200 -91.000 PHE 22 1.000 8.907 -6.770 -3.419 -99.200 -91.000 PHE 39 1.000 -15.378 5.131 -0.053 -99.200 -91.000 TRP 43 1.040 -1.845 3.741 -1.344 -99.200 -91.000 TRP6 43 1.020 -1.598 1.421 -0.993 -99.200 -91.000 TYR 44 0.840 -1.998 7.957 6.024 -99.200 -91.000 HIS 65 0.900 -8.183 2.841 -3.867 -99.200 -91.000 PHE 80 1.000 4.586 1.120 1.525 -99.200 -91.000 PHE 90 1.000 -2.785 -2.510 9.328 -99.200 -91.000 PHE 91 1.000 -1.508 -4.197 1.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e6pA2 GLY 1 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 2e6pA2 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.57 2e6pA2 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 2e6pA2 SER 2 HA 0.00 0.15 0.54 -0.75 4.49 4.43 2e6pA2 SER 2 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 2e6pA2 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.92 2e6pA2 SER 3 H 0.00 0.01 -0.02 -0.55 8.46 7.91 2e6pA2 SER 3 HA 0.00 0.04 0.41 -0.75 4.49 4.18 2e6pA2 SER 3 HB2 0.00 0.03 -0.05 -0.04 3.95 3.90 2e6pA2 SER 3 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2e6pA2 GLY 4 H 0.00 0.21 0.25 -0.55 8.43 8.35 2e6pA2 GLY 4 HA2 -0.00 0.17 0.63 -0.51 4.01 4.29 2e6pA2 GLY 4 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2e6pA2 SER 5 H 0.00 0.15 0.15 -0.55 8.46 8.22 2e6pA2 SER 5 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2e6pA2 SER 5 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.93 2e6pA2 SER 5 HB3 -0.00 0.01 -0.12 -0.04 3.93 3.78 2e6pA2 SER 6 H -0.01 0.18 0.08 -0.55 8.46 8.17 2e6pA2 SER 6 HA 0.00 0.09 0.75 -0.75 4.49 4.58 2e6pA2 SER 6 HB2 -0.01 0.01 0.14 -0.04 3.95 4.06 2e6pA2 SER 6 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2e6pA2 GLY 7 H 0.01 0.15 0.02 -0.55 8.43 8.06 2e6pA2 GLY 7 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 2e6pA2 GLY 7 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 2e6pA2 PRO 8 HA -0.02 0.08 0.49 -0.51 4.44 4.48 2e6pA2 PRO 8 HB2 0.02 0.13 0.09 -0.04 2.28 2.48 2e6pA2 PRO 8 HB3 0.03 -0.03 0.16 -0.04 2.02 2.14 2e6pA2 PRO 8 HG2 0.02 0.04 0.31 -0.04 2.03 2.35 2e6pA2 PRO 8 HG3 0.04 0.04 0.14 -0.04 2.03 2.20 2e6pA2 PRO 8 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2e6pA2 PRO 8 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 2e6pA2 VAL 9 H -0.04 0.18 -0.03 -0.55 8.24 7.80 2e6pA2 VAL 9 HA -0.25 0.10 0.47 -0.75 4.13 3.69 2e6pA2 VAL 9 HB -0.75 0.17 -0.16 -0.04 2.12 1.34 2e6pA2 VAL 9 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 2e6pA2 VAL 9 HG23 -0.31 -0.03 -0.10 -0.04 0.95 0.46 2e6pA2 HIS 10 H -0.47 0.21 0.05 -0.55 8.41 7.65 2e6pA2 HIS 10 HA -0.03 0.15 0.91 -0.75 4.63 4.90 2e6pA2 HIS 10 HB2 -0.02 0.12 -0.03 -0.04 3.26 3.29 2e6pA2 HIS 10 HB3 -0.03 0.01 -0.07 -0.04 3.20 3.07 2e6pA2 HIS 10 HD2 -0.04 0.01 -0.12 -0.04 6.97 6.77 2e6pA2 HIS 10 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2e6pA2 ILE 11 H 0.04 0.12 0.08 -0.55 8.25 7.95 2e6pA2 ILE 11 HA -0.02 0.09 0.53 -0.75 4.18 4.03 2e6pA2 ILE 11 HB 0.01 -0.01 0.03 -0.04 1.89 1.89 2e6pA2 ILE 11 HG12 -0.02 0.13 -0.03 -0.04 1.49 1.53 2e6pA2 ILE 11 HG13 -0.03 -0.11 -0.12 -0.04 1.21 0.91 2e6pA2 ILE 11 HG23 0.03 0.03 -0.23 -0.04 0.93 0.72 2e6pA2 ILE 11 HD13 -0.06 0.01 -0.36 -0.04 0.88 0.43 2e6pA2 LEU 12 H 0.03 0.24 0.05 -0.55 8.37 8.14 2e6pA2 LEU 12 HA 0.08 0.19 0.72 -0.75 4.35 4.59 2e6pA2 LEU 12 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.56 2e6pA2 LEU 12 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 2e6pA2 LEU 12 HG -0.01 -0.05 -0.24 -0.04 1.64 1.30 2e6pA2 LEU 12 HD13 0.01 0.06 -0.03 -0.04 0.93 0.92 2e6pA2 LEU 12 HD23 0.04 0.00 -0.27 -0.04 0.89 0.62 2e6pA2 SER 13 H 0.06 0.14 0.14 -0.55 8.46 8.26 2e6pA2 SER 13 HA 0.07 -0.01 0.29 -0.75 4.49 4.08 2e6pA2 SER 13 HB2 0.07 0.13 -0.18 -0.04 3.95 3.92 2e6pA2 SER 13 HB3 0.09 -0.06 -0.04 -0.04 3.93 3.87 2e6pA2 PRO 14 HA 0.09 0.07 0.39 -0.51 4.44 4.47 2e6pA2 PRO 14 HB2 0.01 0.11 0.13 -0.04 2.28 2.49 2e6pA2 PRO 14 HB3 0.13 0.02 0.18 -0.04 2.02 2.31 2e6pA2 PRO 14 HG2 -0.23 -0.01 0.06 -0.04 2.03 1.81 2e6pA2 PRO 14 HG3 -0.30 0.04 0.16 -0.04 2.03 1.89 2e6pA2 PRO 14 HD2 0.12 0.03 0.39 -0.04 3.68 4.19 2e6pA2 PRO 14 HD3 0.55 0.25 0.35 -0.04 3.65 4.76 2e6pA2 GLN 15 H 0.04 0.10 0.18 -0.55 8.47 8.25 2e6pA2 GLN 15 HA 0.03 0.22 0.57 -0.75 4.36 4.43 2e6pA2 GLN 15 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 2e6pA2 GLN 15 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2e6pA2 GLN 15 HG2 0.03 0.12 0.05 -0.04 2.40 2.57 2e6pA2 GLN 15 HG3 0.04 -0.07 0.08 -0.04 2.39 2.39 2e6pA2 GLN 15 HE21 0.03 -0.05 0.06 -0.04 6.97 6.98 2e6pA2 GLN 15 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2e6pA2 ASP 16 H 0.01 0.06 0.02 -0.55 8.40 7.94 2e6pA2 ASP 16 HA 0.01 0.16 0.52 -0.75 4.63 4.57 2e6pA2 ASP 16 HB2 0.01 0.04 -0.27 -0.04 2.71 2.44 2e6pA2 ASP 16 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 2e6pA2 LYS 17 H -0.01 0.10 0.13 -0.55 8.42 8.09 2e6pA2 LYS 17 HA 0.01 0.12 0.49 -0.75 4.32 4.18 2e6pA2 LYS 17 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 2e6pA2 LYS 17 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.83 2e6pA2 LYS 17 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.32 2e6pA2 LYS 17 HG3 0.03 0.16 -0.22 -0.04 1.46 1.39 2e6pA2 LYS 17 HD2 0.08 0.02 -0.03 -0.04 1.69 1.71 2e6pA2 LYS 17 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 2e6pA2 LYS 17 HE2 0.10 0.32 0.04 -0.04 2.99 3.41 2e6pA2 LYS 17 HE3 0.17 -0.12 -0.29 -0.04 2.99 2.71 2e6pA2 VAL 18 H 0.02 0.25 0.36 -0.55 8.24 8.32 2e6pA2 VAL 18 HA 0.06 0.21 0.95 -0.75 4.13 4.59 2e6pA2 VAL 18 HB 0.14 -0.01 0.18 -0.04 2.12 2.39 2e6pA2 VAL 18 HG13 0.08 0.05 0.07 -0.04 0.97 1.14 2e6pA2 VAL 18 HG23 0.27 -0.00 0.15 -0.04 0.95 1.32 2e6pA2 SER 19 H 0.08 0.23 0.21 -0.55 8.46 8.42 2e6pA2 SER 19 HA 0.09 0.12 0.97 -0.75 4.49 4.92 2e6pA2 SER 19 HB2 0.03 0.03 -0.01 -0.04 3.95 3.97 2e6pA2 SER 19 HB3 0.04 0.03 -0.12 -0.04 3.93 3.84 2e6pA2 LEU 20 H 0.10 0.42 0.24 -0.55 8.37 8.58 2e6pA2 LEU 20 HA -0.06 0.17 0.93 -0.75 4.35 4.64 2e6pA2 LEU 20 HB2 0.28 -0.00 0.06 -0.04 1.64 1.94 2e6pA2 LEU 20 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 2e6pA2 LEU 20 HG 0.17 -0.14 -0.38 -0.04 1.64 1.24 2e6pA2 LEU 20 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.01 2e6pA2 LEU 20 HD23 0.11 0.06 -0.03 -0.04 0.89 0.98 2e6pA2 THR 21 H -0.51 0.26 0.22 -0.55 8.28 7.70 2e6pA2 THR 21 HA -0.05 0.12 0.94 -0.75 4.39 4.64 2e6pA2 THR 21 HB -0.18 -0.01 0.04 -0.04 4.32 4.12 2e6pA2 THR 21 HG23 -0.04 0.04 0.09 -0.04 1.22 1.27 2e6pA2 PHE 22 H 0.08 0.68 0.35 -0.55 8.34 8.90 2e6pA2 PHE 22 HA 0.00 0.15 0.66 -0.75 4.62 4.68 2e6pA2 PHE 22 HB2 -0.00 -0.05 -0.22 -0.04 3.15 2.84 2e6pA2 PHE 22 HB3 -0.01 0.00 0.03 -0.04 3.06 3.04 2e6pA2 PHE 22 HD2 -0.01 -0.05 -0.19 -0.04 7.28 7.00 2e6pA2 PHE 22 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2e6pA2 PHE 22 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2e6pA2 THR 23 H 0.18 0.16 0.12 -0.55 8.28 8.19 2e6pA2 THR 23 HA 0.07 0.41 0.97 -0.75 4.39 5.09 2e6pA2 THR 23 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 2e6pA2 THR 23 HG23 0.03 0.09 0.01 -0.04 1.22 1.31 2e6pA2 THR 24 H 0.04 0.26 -0.17 -0.55 8.28 7.87 2e6pA2 THR 24 HA 0.03 0.18 0.28 -0.75 4.39 4.12 2e6pA2 THR 24 HB 0.02 0.02 0.06 -0.04 4.32 4.38 2e6pA2 THR 24 HG23 0.01 -0.04 -0.00 -0.04 1.22 1.15 2e6pA2 SER 25 H 0.01 0.39 0.12 -0.55 8.46 8.43 2e6pA2 SER 25 HA -0.01 -0.08 0.26 -0.75 4.49 3.91 2e6pA2 SER 25 HB2 0.01 0.26 0.01 -0.04 3.95 4.18 2e6pA2 SER 25 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.08 2e6pA2 GLU 26 H -0.02 0.04 0.09 -0.55 8.60 8.17 2e6pA2 GLU 26 HA -0.00 0.22 0.91 -0.75 4.29 4.66 2e6pA2 GLU 26 HB2 0.04 0.05 0.01 -0.04 2.09 2.16 2e6pA2 GLU 26 HB3 0.05 -0.10 0.12 -0.04 1.99 2.01 2e6pA2 GLU 26 HG2 0.03 0.20 -0.53 -0.04 2.34 2.01 2e6pA2 GLU 26 HG3 0.08 -0.31 0.06 -0.04 2.34 2.14 2e6pA2 ARG 27 H -0.03 0.15 0.16 -0.55 8.46 8.19 2e6pA2 ARG 27 HA -0.12 0.46 1.01 -0.75 4.34 4.94 2e6pA2 ARG 27 HB2 -0.05 0.01 0.09 -0.04 1.90 1.90 2e6pA2 ARG 27 HB3 -0.06 -0.05 0.15 -0.04 1.80 1.80 2e6pA2 ARG 27 HG2 -0.11 -0.04 -0.14 -0.04 1.67 1.35 2e6pA2 ARG 27 HG3 -0.08 0.08 0.04 -0.04 1.67 1.67 2e6pA2 ARG 27 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.14 2e6pA2 ARG 27 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 2e6pA2 VAL 28 H -0.25 0.42 0.25 -0.55 8.24 8.10 2e6pA2 VAL 28 HA -0.60 0.19 0.94 -0.75 4.13 3.90 2e6pA2 VAL 28 HB -0.45 -0.02 0.01 -0.04 2.12 1.62 2e6pA2 VAL 28 HG13 -0.65 0.01 -0.24 -0.04 0.97 0.05 2e6pA2 VAL 28 HG23 -1.10 0.02 -0.29 -0.04 0.95 -0.46 2e6pA2 VAL 29 H -0.25 0.21 0.09 -0.55 8.24 7.75 2e6pA2 VAL 29 HA -0.26 0.37 1.05 -0.75 4.13 4.52 2e6pA2 VAL 29 HB -0.10 -0.02 0.10 -0.04 2.12 2.06 2e6pA2 VAL 29 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 2e6pA2 VAL 29 HG23 -0.13 0.03 -0.27 -0.04 0.95 0.54 2e6pA2 LEU 30 H -0.36 0.63 0.26 -0.55 8.37 8.35 2e6pA2 LEU 30 HA -0.20 0.14 0.63 -0.75 4.35 4.18 2e6pA2 LEU 30 HB2 -0.55 -0.17 0.12 -0.04 1.64 1.00 2e6pA2 LEU 30 HB3 -0.69 -0.03 0.17 -0.04 1.64 1.05 2e6pA2 LEU 30 HG -0.49 0.02 -0.08 -0.04 1.64 1.04 2e6pA2 LEU 30 HD13 -0.70 -0.00 -0.06 -0.04 0.93 0.12 2e6pA2 LEU 30 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 2e6pA2 THR 31 H -0.35 0.21 0.20 -0.55 8.28 7.79 2e6pA2 THR 31 HA 0.01 0.09 0.61 -0.75 4.39 4.35 2e6pA2 THR 31 HB 0.06 -0.04 -0.05 -0.04 4.32 4.25 2e6pA2 THR 31 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2e6pA2 CYS 32 H 0.13 0.21 0.11 -0.55 8.50 8.41 2e6pA2 CYS 32 HA 0.27 0.22 0.74 -0.75 4.58 5.05 2e6pA2 CYS 32 HB2 0.35 -0.06 -0.14 -0.04 2.97 3.08 2e6pA2 CYS 32 HB3 0.24 0.07 0.12 -0.04 2.97 3.35 2e6pA2 GLU 33 H 0.13 0.69 0.40 -0.55 8.60 9.27 2e6pA2 GLU 33 HA 0.09 0.32 1.19 -0.75 4.29 5.13 2e6pA2 GLU 33 HB2 0.07 -0.03 0.02 -0.04 2.09 2.10 2e6pA2 GLU 33 HB3 0.06 -0.21 0.15 -0.04 1.99 1.95 2e6pA2 GLU 33 HG2 0.02 0.09 0.05 -0.04 2.34 2.45 2e6pA2 GLU 33 HG3 0.03 0.18 0.25 -0.04 2.34 2.77 2e6pA2 LEU 34 H 0.05 0.73 0.36 -0.55 8.37 8.96 2e6pA2 LEU 34 HA -0.04 0.14 0.86 -0.75 4.35 4.57 2e6pA2 LEU 34 HB2 0.10 0.04 0.02 -0.04 1.64 1.75 2e6pA2 LEU 34 HB3 -0.05 -0.20 0.09 -0.04 1.64 1.45 2e6pA2 LEU 34 HG 0.13 -0.03 -0.45 -0.04 1.64 1.25 2e6pA2 LEU 34 HD13 0.11 0.01 -0.16 -0.04 0.93 0.85 2e6pA2 LEU 34 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.70 2e6pA2 SER 35 H -0.22 0.10 0.07 -0.55 8.46 7.86 2e6pA2 SER 35 HA -0.22 0.18 0.77 -0.75 4.49 4.47 2e6pA2 SER 35 HB2 -1.12 0.23 0.14 -0.04 3.95 3.16 2e6pA2 SER 35 HB3 -0.54 -0.24 0.16 -0.04 3.93 3.27 2e6pA2 ARG 36 H -0.19 0.01 -0.06 -0.55 8.46 7.66 2e6pA2 ARG 36 HA -0.13 0.21 0.94 -0.75 4.34 4.61 2e6pA2 ARG 36 HB2 -0.69 -0.08 0.02 -0.04 1.90 1.10 2e6pA2 ARG 36 HB3 -0.24 0.10 -0.07 -0.04 1.80 1.55 2e6pA2 ARG 36 HG2 -0.24 0.06 -0.00 -0.04 1.67 1.44 2e6pA2 ARG 36 HG3 -0.46 -0.10 -0.06 -0.04 1.67 1.01 2e6pA2 ARG 36 HD2 -0.34 0.28 0.09 -0.04 3.22 3.22 2e6pA2 ARG 36 HD3 -1.46 -0.10 -0.06 -0.04 3.22 1.56 2e6pA2 VAL 37 H -0.01 0.19 0.07 -0.55 8.24 7.94 2e6pA2 VAL 37 HA 0.03 -0.01 0.33 -0.75 4.13 3.73 2e6pA2 VAL 37 HB 0.02 0.07 0.06 -0.04 2.12 2.22 2e6pA2 VAL 37 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 2e6pA2 VAL 37 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 2e6pA2 ASP 38 H 0.05 -0.01 -0.09 -0.55 8.40 7.80 2e6pA2 ASP 38 HA 0.06 0.05 0.27 -0.75 4.63 4.26 2e6pA2 ASP 38 HB2 0.06 0.10 -0.33 -0.04 2.71 2.49 2e6pA2 ASP 38 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 2e6pA2 PHE 39 H 0.28 0.14 -0.28 -0.55 8.34 7.93 2e6pA2 PHE 39 HA 0.03 0.20 0.68 -0.75 4.62 4.78 2e6pA2 PHE 39 HB2 0.04 -0.00 -0.27 -0.04 3.15 2.87 2e6pA2 PHE 39 HB3 0.06 -0.02 -0.12 -0.04 3.06 2.93 2e6pA2 PHE 39 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.15 2e6pA2 PHE 39 HE2 -0.02 -0.08 -0.00 -0.04 7.38 7.23 2e6pA2 PHE 39 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 2e6pA2 PRO 40 HA -0.06 0.05 0.41 -0.51 4.44 4.32 2e6pA2 PRO 40 HB2 -0.21 0.03 -0.03 -0.04 2.28 2.02 2e6pA2 PRO 40 HB3 -0.16 0.03 0.09 -0.04 2.02 1.94 2e6pA2 PRO 40 HG2 -0.73 -0.04 0.08 -0.04 2.03 1.31 2e6pA2 PRO 40 HG3 -0.39 0.04 0.08 -0.04 2.03 1.72 2e6pA2 PRO 40 HD2 -1.93 0.05 0.21 -0.04 3.68 1.96 2e6pA2 PRO 40 HD3 -0.34 0.23 0.21 -0.04 3.65 3.70 2e6pA2 ALA 41 H -0.07 0.22 0.20 -0.55 8.40 8.20 2e6pA2 ALA 41 HA -0.15 0.14 0.52 -0.75 4.34 4.09 2e6pA2 ALA 41 HB3 -0.39 0.06 -0.19 -0.04 1.41 0.85 2e6pA2 THR 42 H -0.23 0.52 0.15 -0.55 8.28 8.18 2e6pA2 THR 42 HA -0.07 0.08 0.64 -0.75 4.39 4.27 2e6pA2 THR 42 HB -0.00 -0.04 -0.07 -0.04 4.32 4.17 2e6pA2 THR 42 HG23 -0.55 -0.00 -0.10 -0.04 1.22 0.53 2e6pA2 TRP 43 H 0.08 0.16 0.15 -0.55 7.97 7.81 2e6pA2 TRP 43 HA 0.01 0.30 0.93 -0.75 4.62 5.11 2e6pA2 TRP 43 HB2 -0.03 -0.01 0.08 -0.04 3.23 3.22 2e6pA2 TRP 43 HB3 0.11 0.01 -0.07 -0.04 3.23 3.25 2e6pA2 TRP 43 HD1 -0.01 0.01 -0.12 -0.04 7.22 7.05 2e6pA2 TRP 43 HE1 0.07 0.06 -0.25 -0.04 10.20 10.04 2e6pA2 TRP 43 HE3 0.28 -0.01 -0.17 -0.04 7.59 7.65 2e6pA2 TRP 43 HZ2 0.02 0.04 -0.74 -0.04 7.44 6.71 2e6pA2 TRP 43 HZ3 0.02 -0.01 -0.20 -0.04 7.13 6.90 2e6pA2 TRP 43 HH2 -0.29 0.05 -0.21 -0.04 7.19 6.70 2e6pA2 TYR 44 H 0.29 0.53 0.43 -0.55 8.29 8.98 2e6pA2 TYR 44 HA 0.06 0.16 0.91 -0.75 4.56 4.93 2e6pA2 TYR 44 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 2e6pA2 TYR 44 HB3 0.01 -0.08 -0.16 -0.04 2.98 2.70 2e6pA2 TYR 44 HD2 -0.02 -0.02 -0.29 -0.04 7.15 6.78 2e6pA2 TYR 44 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.70 2e6pA2 LYS 45 H 0.07 0.70 0.19 -0.55 8.42 8.82 2e6pA2 LYS 45 HA -0.24 0.42 1.09 -0.75 4.32 4.84 2e6pA2 LYS 45 HB2 -0.56 -0.06 -0.16 -0.04 1.87 1.05 2e6pA2 LYS 45 HB3 -0.18 0.06 0.04 -0.04 1.79 1.66 2e6pA2 LYS 45 HG2 -0.26 -0.03 -0.17 -0.04 1.46 0.96 2e6pA2 LYS 45 HG3 -1.09 0.01 -0.21 -0.04 1.46 0.14 2e6pA2 LYS 45 HD2 -0.23 -0.02 -0.12 -0.04 1.69 1.27 2e6pA2 LYS 45 HD3 -0.14 -0.04 -0.12 -0.04 1.68 1.35 2e6pA2 LYS 45 HE2 -0.05 -0.09 -0.55 -0.04 2.99 2.25 2e6pA2 LYS 45 HE3 0.01 0.01 -0.28 -0.04 2.99 2.69 2e6pA2 ASP 46 H -0.04 0.50 0.25 -0.55 8.40 8.56 2e6pA2 ASP 46 HA 0.02 0.00 0.37 -0.75 4.63 4.27 2e6pA2 ASP 46 HB2 -0.02 -0.00 -0.12 -0.04 2.71 2.52 2e6pA2 ASP 46 HB3 -0.01 0.14 0.09 -0.04 2.70 2.88 2e6pA2 GLY 47 H 0.05 0.00 -0.58 -0.55 8.43 7.35 2e6pA2 GLY 47 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.62 2e6pA2 GLY 47 HA3 0.01 0.12 0.48 -0.51 4.01 4.12 2e6pA2 GLN 48 H 0.08 0.21 -0.25 -0.55 8.47 7.96 2e6pA2 GLN 48 HA 0.10 0.10 0.81 -0.75 4.36 4.61 2e6pA2 GLN 48 HB2 0.03 0.13 0.03 -0.04 2.15 2.30 2e6pA2 GLN 48 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 2e6pA2 GLN 48 HG2 0.03 0.10 -0.10 -0.04 2.40 2.39 2e6pA2 GLN 48 HG3 0.02 0.11 -0.37 -0.04 2.39 2.11 2e6pA2 GLN 48 HE21 0.01 0.04 -0.05 -0.04 6.97 6.92 2e6pA2 GLN 48 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2e6pA2 LYS 49 H 0.22 0.14 0.09 -0.55 8.42 8.31 2e6pA2 LYS 49 HA -0.06 0.02 0.45 -0.75 4.32 3.98 2e6pA2 LYS 49 HB2 0.25 -0.02 0.12 -0.04 1.87 2.18 2e6pA2 LYS 49 HB3 0.07 -0.01 0.09 -0.04 1.79 1.89 2e6pA2 LYS 49 HG2 -0.08 0.24 -0.09 -0.04 1.46 1.49 2e6pA2 LYS 49 HG3 -0.21 -0.03 0.06 -0.04 1.46 1.23 2e6pA2 LYS 49 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2e6pA2 LYS 49 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 2e6pA2 LYS 49 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 2e6pA2 LYS 49 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 2e6pA2 VAL 50 H -0.13 0.35 0.35 -0.55 8.24 8.26 2e6pA2 VAL 50 HA -0.01 0.09 0.52 -0.75 4.13 3.98 2e6pA2 VAL 50 HB 0.03 -0.01 -0.06 -0.04 2.12 2.04 2e6pA2 VAL 50 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 2e6pA2 VAL 50 HG23 0.05 -0.03 -0.05 -0.04 0.95 0.88 2e6pA2 GLU 51 H 0.00 0.15 0.10 -0.55 8.60 8.30 2e6pA2 GLU 51 HA -0.01 0.15 0.83 -0.75 4.29 4.51 2e6pA2 GLU 51 HB2 0.00 0.05 0.02 -0.04 2.09 2.11 2e6pA2 GLU 51 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 2e6pA2 GLU 51 HG2 -0.00 -0.10 -0.16 -0.04 2.34 2.04 2e6pA2 GLU 51 HG3 -0.00 0.14 -0.27 -0.04 2.34 2.17 2e6pA2 GLU 52 H -0.01 0.19 0.12 -0.55 8.60 8.35 2e6pA2 GLU 52 HA -0.02 0.05 0.47 -0.75 4.29 4.03 2e6pA2 GLU 52 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.20 2e6pA2 GLU 52 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2e6pA2 GLU 52 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 2e6pA2 GLU 52 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 2e6pA2 SER 53 H -0.03 0.34 0.39 -0.55 8.46 8.61 2e6pA2 SER 53 HA -0.02 0.16 0.55 -0.75 4.49 4.43 2e6pA2 SER 53 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.02 2e6pA2 SER 53 HB3 -0.01 0.20 -0.31 -0.04 3.93 3.76 2e6pA2 GLU 54 H -0.02 0.20 0.16 -0.55 8.60 8.40 2e6pA2 GLU 54 HA -0.03 0.13 0.37 -0.75 4.29 4.00 2e6pA2 GLU 54 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 2e6pA2 GLU 54 HB3 -0.02 0.01 0.15 -0.04 1.99 2.09 2e6pA2 GLU 54 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.25 2e6pA2 GLU 54 HG3 -0.02 0.05 -0.31 -0.04 2.34 2.02 2e6pA2 LEU 55 H -0.02 -0.03 -0.55 -0.55 8.37 7.22 2e6pA2 LEU 55 HA -0.04 0.16 0.75 -0.75 4.35 4.46 2e6pA2 LEU 55 HB2 -0.02 0.01 -0.00 -0.04 1.64 1.59 2e6pA2 LEU 55 HB3 -0.02 0.02 0.12 -0.04 1.64 1.71 2e6pA2 LEU 55 HG -0.02 -0.08 -0.08 -0.04 1.64 1.42 2e6pA2 LEU 55 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2e6pA2 LEU 55 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.82 2e6pA2 LEU 56 H -0.04 0.38 -0.25 -0.55 8.37 7.92 2e6pA2 LEU 56 HA -0.08 0.23 0.99 -0.75 4.35 4.73 2e6pA2 LEU 56 HB2 -0.03 0.01 -0.09 -0.04 1.64 1.49 2e6pA2 LEU 56 HB3 -0.04 -0.27 0.26 -0.04 1.64 1.55 2e6pA2 LEU 56 HG -0.11 0.06 -0.18 -0.04 1.64 1.37 2e6pA2 LEU 56 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 2e6pA2 LEU 56 HD23 -0.02 0.02 -0.33 -0.04 0.89 0.51 2e6pA2 VAL 57 H -0.13 0.54 0.18 -0.55 8.24 8.28 2e6pA2 VAL 57 HA -0.08 0.15 0.92 -0.75 4.13 4.37 2e6pA2 VAL 57 HB -0.12 -0.06 0.03 -0.04 2.12 1.93 2e6pA2 VAL 57 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.75 2e6pA2 VAL 57 HG23 -0.07 0.01 -0.22 -0.04 0.95 0.62 2e6pA2 VAL 58 H -0.07 0.23 0.15 -0.55 8.24 8.00 2e6pA2 VAL 58 HA -0.19 0.17 1.07 -0.75 4.13 4.43 2e6pA2 VAL 58 HB -0.00 -0.00 0.10 -0.04 2.12 2.17 2e6pA2 VAL 58 HG13 0.15 0.02 -0.15 -0.04 0.97 0.95 2e6pA2 VAL 58 HG23 -0.16 -0.01 -0.22 -0.04 0.95 0.52 2e6pA2 LYS 59 H -0.07 0.50 0.26 -0.55 8.42 8.56 2e6pA2 LYS 59 HA -0.01 0.14 0.91 -0.75 4.32 4.60 2e6pA2 LYS 59 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2e6pA2 LYS 59 HB3 -0.03 0.00 -0.04 -0.04 1.79 1.68 2e6pA2 LYS 59 HG2 -0.07 -0.08 -0.29 -0.04 1.46 0.99 2e6pA2 LYS 59 HG3 -0.06 0.01 -0.10 -0.04 1.46 1.27 2e6pA2 LYS 59 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2e6pA2 LYS 59 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 2e6pA2 LYS 59 HE2 -0.05 -0.04 -0.19 -0.04 2.99 2.67 2e6pA2 LYS 59 HE3 -0.05 -0.00 -0.10 -0.04 2.99 2.80 2e6pA2 MET 60 H -0.00 0.19 0.11 -0.55 8.47 8.23 2e6pA2 MET 60 HA -0.11 0.24 1.00 -0.75 4.52 4.89 2e6pA2 MET 60 HB2 0.09 0.00 -0.14 -0.04 2.15 2.06 2e6pA2 MET 60 HB3 0.01 -0.02 0.15 -0.04 2.03 2.12 2e6pA2 MET 60 HG2 -0.10 -0.03 -0.24 -0.04 2.63 2.23 2e6pA2 MET 60 HG3 0.01 0.05 -0.07 -0.04 2.56 2.51 2e6pA2 MET 60 HE3 0.03 -0.02 -0.12 -0.04 2.10 1.95 2e6pA2 ASP 61 H -0.16 0.62 0.14 -0.55 8.40 8.46 2e6pA2 ASP 61 HA -0.05 0.12 0.97 -0.75 4.63 4.92 2e6pA2 ASP 61 HB2 -0.05 0.04 0.05 -0.04 2.71 2.72 2e6pA2 ASP 61 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2e6pA2 GLY 62 H -0.03 0.19 0.11 -0.55 8.43 8.15 2e6pA2 GLY 62 HA2 -0.00 -0.03 0.43 -0.51 4.01 3.90 2e6pA2 GLY 62 HA3 -0.02 0.07 0.43 -0.51 4.01 3.99 2e6pA2 ARG 63 H -0.01 0.15 0.16 -0.55 8.46 8.21 2e6pA2 ARG 63 HA 0.07 0.25 0.70 -0.75 4.34 4.61 2e6pA2 ARG 63 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 2e6pA2 ARG 63 HB3 -0.00 0.07 -0.56 -0.04 1.80 1.27 2e6pA2 ARG 63 HG2 -0.00 -0.12 -0.02 -0.04 1.67 1.49 2e6pA2 ARG 63 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 2e6pA2 ARG 63 HD2 -0.02 0.28 0.05 -0.04 3.22 3.49 2e6pA2 ARG 63 HD3 -0.03 -0.01 -0.15 -0.04 3.22 2.99 2e6pA2 LYS 64 H -0.12 0.43 -0.72 -0.55 8.42 7.46 2e6pA2 LYS 64 HA 0.07 0.27 1.03 -0.75 4.32 4.94 2e6pA2 LYS 64 HB2 -0.03 0.13 0.14 -0.04 1.87 2.06 2e6pA2 LYS 64 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 2e6pA2 LYS 64 HG2 0.03 0.05 0.03 -0.04 1.46 1.54 2e6pA2 LYS 64 HG3 0.01 -0.12 -0.39 -0.04 1.46 0.92 2e6pA2 LYS 64 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2e6pA2 LYS 64 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2e6pA2 LYS 64 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 2e6pA2 LYS 64 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2e6pA2 HIS 65 H 0.23 0.58 0.16 -0.55 8.41 8.83 2e6pA2 HIS 65 HA 0.17 0.25 1.05 -0.75 4.63 5.35 2e6pA2 HIS 65 HB2 0.08 -0.04 -0.01 -0.04 3.26 3.26 2e6pA2 HIS 65 HB3 0.31 -0.01 -0.10 -0.04 3.20 3.37 2e6pA2 HIS 65 HD2 0.04 -0.05 -0.34 -0.04 6.97 6.58 2e6pA2 HIS 65 HE1 0.05 0.12 -0.08 -0.04 7.75 7.80 2e6pA2 ARG 66 H 0.19 0.49 0.22 -0.55 8.46 8.81 2e6pA2 ARG 66 HA 0.13 0.06 0.62 -0.75 4.34 4.40 2e6pA2 ARG 66 HB2 -0.10 0.27 -0.06 -0.04 1.90 1.96 2e6pA2 ARG 66 HB3 0.02 -0.08 -0.09 -0.04 1.80 1.61 2e6pA2 ARG 66 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.50 2e6pA2 ARG 66 HG3 -0.04 -0.07 -0.02 -0.04 1.67 1.49 2e6pA2 ARG 66 HD2 -0.04 -0.06 -0.10 -0.04 3.22 2.98 2e6pA2 ARG 66 HD3 -0.07 0.10 -0.11 -0.04 3.22 3.10 2e6pA2 LEU 67 H -0.53 0.09 0.04 -0.55 8.37 7.42 2e6pA2 LEU 67 HA -0.54 0.22 1.09 -0.75 4.35 4.37 2e6pA2 LEU 67 HB2 -2.16 -0.05 -0.09 -0.04 1.64 -0.70 2e6pA2 LEU 67 HB3 -0.96 -0.05 -0.00 -0.04 1.64 0.58 2e6pA2 LEU 67 HG -0.75 0.01 -0.04 -0.04 1.64 0.81 2e6pA2 LEU 67 HD13 -0.52 -0.02 -0.13 -0.04 0.93 0.21 2e6pA2 LEU 67 HD23 -0.36 0.03 -0.18 -0.04 0.89 0.35 2e6pA2 ILE 68 H -0.30 0.79 0.40 -0.55 8.25 8.59 2e6pA2 ILE 68 HA -0.26 0.34 1.19 -0.75 4.18 4.70 2e6pA2 ILE 68 HB -0.15 -0.02 0.04 -0.04 1.89 1.72 2e6pA2 ILE 68 HG12 -0.13 0.02 -0.06 -0.04 1.49 1.28 2e6pA2 ILE 68 HG13 -0.18 -0.05 -0.40 -0.04 1.21 0.54 2e6pA2 ILE 68 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.57 2e6pA2 ILE 68 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 2e6pA2 LEU 69 H -0.20 0.49 0.27 -0.55 8.37 8.39 2e6pA2 LEU 69 HA -0.13 0.23 0.88 -0.75 4.35 4.58 2e6pA2 LEU 69 HB2 -0.23 -0.10 0.12 -0.04 1.64 1.39 2e6pA2 LEU 69 HB3 -0.13 -0.04 -0.08 -0.04 1.64 1.35 2e6pA2 LEU 69 HG -0.25 -0.00 -0.50 -0.04 1.64 0.85 2e6pA2 LEU 69 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.59 2e6pA2 LEU 69 HD23 -0.08 0.03 0.15 -0.04 0.89 0.95 2e6pA2 PRO 70 HA -0.07 0.06 0.45 -0.51 4.44 4.37 2e6pA2 PRO 70 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.20 2e6pA2 PRO 70 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 2e6pA2 PRO 70 HG2 -0.05 -0.05 0.18 -0.04 2.03 2.07 2e6pA2 PRO 70 HG3 -0.05 0.27 0.13 -0.04 2.03 2.34 2e6pA2 PRO 70 HD2 -0.08 0.43 0.21 -0.04 3.68 4.20 2e6pA2 PRO 70 HD3 -0.08 0.08 -0.03 -0.04 3.65 3.58 2e6pA2 GLU 71 H -0.06 0.17 -0.10 -0.55 8.60 8.07 2e6pA2 GLU 71 HA -0.04 0.25 0.79 -0.75 4.29 4.54 2e6pA2 GLU 71 HB2 -0.03 0.02 -0.13 -0.04 2.09 1.91 2e6pA2 GLU 71 HB3 -0.02 -0.06 0.18 -0.04 1.99 2.04 2e6pA2 GLU 71 HG2 -0.01 -0.10 -0.09 -0.04 2.34 2.10 2e6pA2 GLU 71 HG3 -0.02 0.11 0.01 -0.04 2.34 2.40 2e6pA2 ALA 72 H -0.06 0.84 0.09 -0.55 8.40 8.72 2e6pA2 ALA 72 HA -0.05 0.03 0.46 -0.75 4.34 4.03 2e6pA2 ALA 72 HB3 -0.10 0.01 -0.07 -0.04 1.41 1.22 2e6pA2 LYS 73 H -0.00 0.19 0.26 -0.55 8.42 8.31 2e6pA2 LYS 73 HA 0.01 0.12 0.70 -0.75 4.32 4.40 2e6pA2 LYS 73 HB2 0.01 -0.04 0.12 -0.04 1.87 1.93 2e6pA2 LYS 73 HB3 0.01 -0.12 0.23 -0.04 1.79 1.86 2e6pA2 LYS 73 HG2 -0.00 0.21 -0.05 -0.04 1.46 1.58 2e6pA2 LYS 73 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 2e6pA2 LYS 73 HD2 0.01 -0.05 0.06 -0.04 1.69 1.66 2e6pA2 LYS 73 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 2e6pA2 LYS 73 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 2e6pA2 LYS 73 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 2e6pA2 VAL 74 H 0.02 0.17 0.19 -0.55 8.24 8.08 2e6pA2 VAL 74 HA 0.04 0.25 0.58 -0.75 4.13 4.25 2e6pA2 VAL 74 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 2e6pA2 VAL 74 HG13 0.03 0.02 0.06 -0.04 0.97 1.05 2e6pA2 VAL 74 HG23 0.02 -0.00 0.09 -0.04 0.95 1.02 2e6pA2 GLN 75 H 0.02 0.02 -0.02 -0.55 8.47 7.96 2e6pA2 GLN 75 HA 0.03 0.19 0.48 -0.75 4.36 4.31 2e6pA2 GLN 75 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.10 2e6pA2 GLN 75 HB3 0.02 0.08 0.08 -0.04 2.02 2.15 2e6pA2 GLN 75 HG2 0.02 -0.16 0.09 -0.04 2.40 2.31 2e6pA2 GLN 75 HG3 0.01 0.03 0.04 -0.04 2.39 2.44 2e6pA2 GLN 75 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2e6pA2 GLN 75 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2e6pA2 ASP 76 H 0.04 -0.03 -0.62 -0.55 8.40 7.25 2e6pA2 ASP 76 HA 0.08 0.13 0.40 -0.75 4.63 4.49 2e6pA2 ASP 76 HB2 0.05 0.11 -0.04 -0.04 2.71 2.79 2e6pA2 ASP 76 HB3 0.10 0.03 0.00 -0.04 2.70 2.79 2e6pA2 SER 77 H 0.07 0.16 -0.62 -0.55 8.46 7.53 2e6pA2 SER 77 HA 0.16 -0.05 0.33 -0.75 4.49 4.19 2e6pA2 SER 77 HB2 0.10 -0.07 0.14 -0.04 3.95 4.08 2e6pA2 SER 77 HB3 0.08 -0.03 0.18 -0.04 3.93 4.13 2e6pA2 GLY 78 H 0.25 0.22 0.33 -0.55 8.43 8.68 2e6pA2 GLY 78 HA2 0.10 0.02 0.41 -0.51 4.01 4.03 2e6pA2 GLY 78 HA3 0.04 0.09 0.42 -0.51 4.01 4.05 2e6pA2 GLU 79 H 0.08 0.10 0.24 -0.55 8.60 8.48 2e6pA2 GLU 79 HA 0.32 0.33 0.98 -0.75 4.29 5.17 2e6pA2 GLU 79 HB2 0.15 -0.01 0.12 -0.04 2.09 2.31 2e6pA2 GLU 79 HB3 0.15 -0.09 0.16 -0.04 1.99 2.17 2e6pA2 GLU 79 HG2 0.35 0.09 -0.11 -0.04 2.34 2.62 2e6pA2 GLU 79 HG3 0.25 -0.01 -0.12 -0.04 2.34 2.42 2e6pA2 PHE 80 H 0.60 0.69 0.48 -0.55 8.34 9.57 2e6pA2 PHE 80 HA 0.27 0.42 1.12 -0.75 4.62 5.68 2e6pA2 PHE 80 HB2 0.45 -0.04 0.13 -0.04 3.15 3.65 2e6pA2 PHE 80 HB3 0.61 -0.05 -0.01 -0.04 3.06 3.58 2e6pA2 PHE 80 HD2 0.18 0.03 -0.09 -0.04 7.28 7.36 2e6pA2 PHE 80 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 2e6pA2 PHE 80 HZ -0.02 0.04 -0.08 -0.04 7.32 7.22 2e6pA2 GLU 81 H 0.36 0.49 0.38 -0.55 8.60 9.29 2e6pA2 GLU 81 HA -0.06 0.22 0.77 -0.75 4.29 4.47 2e6pA2 GLU 81 HB2 -0.12 0.05 -0.11 -0.04 2.09 1.87 2e6pA2 GLU 81 HB3 0.05 -0.09 0.08 -0.04 1.99 1.99 2e6pA2 GLU 81 HG2 -0.25 -0.13 -0.21 -0.04 2.34 1.71 2e6pA2 GLU 81 HG3 -0.81 0.30 0.06 -0.04 2.34 1.85 2e6pA2 CYS 82 H -0.26 0.09 0.09 -0.55 8.50 7.87 2e6pA2 CYS 82 HA -0.62 0.39 0.97 -0.75 4.58 4.57 2e6pA2 CYS 82 HB2 -1.61 -0.03 -0.08 -0.04 2.97 1.21 2e6pA2 CYS 82 HB3 -0.47 -0.05 0.15 -0.04 2.97 2.56 2e6pA2 ARG 83 H -0.03 0.32 0.04 -0.55 8.46 8.24 2e6pA2 ARG 83 HA -0.11 0.03 0.44 -0.75 4.34 3.95 2e6pA2 ARG 83 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.86 2e6pA2 ARG 83 HB3 0.17 -0.01 0.04 -0.04 1.80 1.95 2e6pA2 ARG 83 HG2 -0.01 0.00 -0.18 -0.04 1.67 1.45 2e6pA2 ARG 83 HG3 -0.05 0.01 0.04 -0.04 1.67 1.62 2e6pA2 ARG 83 HD2 -0.15 -0.03 -0.05 -0.04 3.22 2.95 2e6pA2 ARG 83 HD3 -0.11 -0.02 -0.08 -0.04 3.22 2.98 2e6pA2 THR 84 H -0.05 0.27 0.27 -0.55 8.28 8.21 2e6pA2 THR 84 HA -0.05 0.14 0.64 -0.75 4.39 4.36 2e6pA2 THR 84 HB -0.09 0.10 -0.18 -0.04 4.32 4.11 2e6pA2 THR 84 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 2e6pA2 GLU 85 H 0.14 0.28 0.08 -0.55 8.60 8.55 2e6pA2 GLU 85 HA 0.05 0.10 0.49 -0.75 4.29 4.17 2e6pA2 GLU 85 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2e6pA2 GLU 85 HB3 0.44 0.01 0.23 -0.04 1.99 2.63 2e6pA2 GLU 85 HG2 0.12 -0.01 0.08 -0.04 2.34 2.49 2e6pA2 GLU 85 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 2e6pA2 GLY 86 H 0.04 0.69 -0.12 -0.55 8.43 8.50 2e6pA2 GLY 86 HA2 0.03 -0.01 0.43 -0.51 4.01 3.95 2e6pA2 GLY 86 HA3 0.03 0.14 0.49 -0.51 4.01 4.16 2e6pA2 VAL 87 H 0.00 0.17 0.07 -0.55 8.24 7.94 2e6pA2 VAL 87 HA -0.01 0.19 0.83 -0.75 4.13 4.39 2e6pA2 VAL 87 HB -0.00 -0.01 0.21 -0.04 2.12 2.27 2e6pA2 VAL 87 HG13 0.02 0.08 -0.05 -0.04 0.97 0.98 2e6pA2 VAL 87 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 2e6pA2 SER 88 H -0.05 0.24 0.20 -0.55 8.46 8.31 2e6pA2 SER 88 HA -0.17 0.32 0.75 -0.75 4.49 4.64 2e6pA2 SER 88 HB2 -0.33 0.06 -0.08 -0.04 3.95 3.55 2e6pA2 SER 88 HB3 -0.26 -0.07 -0.09 -0.04 3.93 3.46 2e6pA2 ALA 89 H -0.32 -0.01 0.10 -0.55 8.40 7.62 2e6pA2 ALA 89 HA -0.23 0.28 0.86 -0.75 4.34 4.50 2e6pA2 ALA 89 HB3 -0.20 -0.01 0.06 -0.04 1.41 1.23 2e6pA2 PHE 90 H -0.46 0.25 0.10 -0.55 8.34 7.68 2e6pA2 PHE 90 HA -0.01 0.36 0.90 -0.75 4.62 5.11 2e6pA2 PHE 90 HB2 -0.13 -0.05 0.03 -0.04 3.15 2.96 2e6pA2 PHE 90 HB3 -0.04 -0.02 0.00 -0.04 3.06 2.97 2e6pA2 PHE 90 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.06 2e6pA2 PHE 90 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2e6pA2 PHE 90 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.15 2e6pA2 PHE 91 H 0.37 0.62 0.33 -0.55 8.34 9.11 2e6pA2 PHE 91 HA 0.19 0.12 1.06 -0.75 4.62 5.24 2e6pA2 PHE 91 HB2 0.29 -0.06 0.14 -0.04 3.15 3.48 2e6pA2 PHE 91 HB3 0.16 0.05 0.01 -0.04 3.06 3.23 2e6pA2 PHE 91 HD2 0.25 0.00 -0.07 -0.04 7.28 7.42 2e6pA2 PHE 91 HE2 0.09 -0.01 0.03 -0.04 7.38 7.45 2e6pA2 PHE 91 HZ 0.12 0.10 0.23 -0.04 7.32 7.72 2e6pA2 GLY 92 H 0.24 0.28 0.12 -0.55 8.43 8.52 2e6pA2 GLY 92 HA2 0.24 0.08 0.81 -0.51 4.01 4.64 2e6pA2 GLY 92 HA3 0.17 0.10 0.41 -0.51 4.01 4.18 2e6pA2 VAL 93 H 0.26 0.36 0.17 -0.55 8.24 8.47 2e6pA2 VAL 93 HA 0.24 0.17 0.88 -0.75 4.13 4.67 2e6pA2 VAL 93 HB 0.32 0.09 0.18 -0.04 2.12 2.66 2e6pA2 VAL 93 HG13 0.17 -0.00 -0.25 -0.04 0.97 0.84 2e6pA2 VAL 93 HG23 0.08 0.02 -0.26 -0.04 0.95 0.75 2e6pA2 THR 94 H 0.20 0.27 0.03 -0.55 8.28 8.23 2e6pA2 THR 94 HA 0.11 0.14 0.89 -0.75 4.39 4.79 2e6pA2 THR 94 HB 0.06 0.04 0.22 -0.04 4.32 4.60 2e6pA2 THR 94 HG23 0.05 0.00 -0.14 -0.04 1.22 1.10 2e6pA2 VAL 95 H 0.11 0.19 -0.00 -0.55 8.24 7.99 2e6pA2 VAL 95 HA 0.14 0.21 0.53 -0.75 4.13 4.25 2e6pA2 VAL 95 HB 0.07 -0.03 0.05 -0.04 2.12 2.17 2e6pA2 VAL 95 HG13 0.06 -0.03 -0.61 -0.04 0.97 0.35 2e6pA2 VAL 95 HG23 0.09 -0.04 -0.30 -0.04 0.95 0.66 2e6pA2 GLN 96 H 0.07 0.73 0.31 -0.55 8.47 9.04 2e6pA2 GLN 96 HA 0.04 0.05 0.75 -0.75 4.36 4.45 2e6pA2 GLN 96 HB2 0.03 0.05 0.15 -0.04 2.15 2.33 2e6pA2 GLN 96 HB3 0.02 0.05 -0.00 -0.04 2.02 2.05 2e6pA2 GLN 96 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.33 2e6pA2 GLN 96 HG3 0.04 -0.06 -0.21 -0.04 2.39 2.12 2e6pA2 GLN 96 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2e6pA2 GLN 96 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2e6pA2 ASP 97 H 0.03 0.12 0.19 -0.55 8.40 8.20 2e6pA2 ASP 97 HA 0.03 -0.04 0.50 -0.75 4.63 4.36 2e6pA2 ASP 97 HB2 0.02 0.11 0.08 -0.04 2.71 2.87 2e6pA2 ASP 97 HB3 0.02 -0.07 0.15 -0.04 2.70 2.76 2e6pA2 PRO 98 HA 0.01 0.06 0.43 -0.51 4.44 4.44 2e6pA2 PRO 98 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2e6pA2 PRO 98 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2e6pA2 PRO 98 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 2e6pA2 PRO 98 HG3 0.01 0.12 0.05 -0.04 2.03 2.17 2e6pA2 PRO 98 HD2 0.02 0.04 0.21 -0.04 3.68 3.90 2e6pA2 PRO 98 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 2e6pA2 SER 99 H 0.01 0.10 0.14 -0.55 8.46 8.16 2e6pA2 SER 99 HA 0.01 0.03 0.33 -0.75 4.49 4.11 2e6pA2 SER 99 HB2 0.01 0.04 -0.17 -0.04 3.95 3.79 2e6pA2 SER 99 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2e6pA2 GLY 100 H 0.01 -0.02 -0.34 -0.55 8.43 7.54 2e6pA2 GLY 100 HA2 0.01 0.08 0.40 -0.51 4.01 4.00 2e6pA2 GLY 100 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2e6pA2 PRO 101 HA 0.01 0.10 0.45 -0.51 4.44 4.48 2e6pA2 PRO 101 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 2e6pA2 PRO 101 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2e6pA2 PRO 101 HG2 0.01 -0.11 0.16 -0.04 2.03 2.05 2e6pA2 PRO 101 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2e6pA2 PRO 101 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2e6pA2 PRO 101 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 2e6pA2 SER 102 H 0.01 0.02 -0.00 -0.55 8.46 7.94 2e6pA2 SER 102 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2e6pA2 SER 102 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2e6pA2 SER 102 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2e6pA2 SER 103 H 0.01 0.14 0.02 -0.55 8.46 8.07 2e6pA2 SER 103 HA 0.01 0.08 0.59 -0.75 4.49 4.41 2e6pA2 SER 103 HB2 0.00 -0.04 0.01 -0.04 3.95 3.89 2e6pA2 SER 103 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2e6pA2 GLY 104 H 0.01 0.14 -0.04 -0.55 8.43 8.00 2e6pA2 GLY 104 HA2 0.00 0.23 0.56 -0.51 4.01 4.29 2e6pA2 GLY 104 HA3 0.01 0.05 0.13 -0.51 4.01 3.68