============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 14 0.900 -0.973 -31.781 -3.789 -99.200 -91.000 PHE 16 1.000 -2.578 -35.148 -6.789 -99.200 -91.000 PHE 37 1.000 7.474 -19.337 -13.297 -99.200 -91.000 TRP 38 1.040 3.025 -23.587 -10.081 -99.200 -91.000 TRP6 38 1.020 3.811 -25.469 -8.893 -99.200 -91.000 TYR 52 0.840 13.831 -15.315 -12.024 -99.200 -91.000 PHE 54 1.000 11.562 -11.872 -23.481 -99.200 -91.000 PHE 60 1.000 17.573 -6.668 -15.268 -99.200 -91.000 TYR 65 0.840 8.814 -9.752 -18.533 -99.200 -91.000 HIS 68 0.900 5.795 -9.223 -6.100 -99.200 -91.000 PHE 79 1.000 -1.172 -12.767 -12.120 -99.200 -91.000 TYR 91 0.840 8.201 -15.027 -21.463 -99.200 -91.000 PHE 93 1.000 10.834 -18.407 -16.001 -99.200 -91.000 HIS 103 0.900 15.184 -28.810 -18.777 -99.200 -91.000 TYR 113 0.840 0.165 -14.979 -24.761 -99.200 -91.000 PHE 122 1.000 -9.062 -28.113 -22.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtdA20 GLU 1 H -0.03 0.00 0.15 -0.55 8.60 8.18 2jtdA20 GLU 1 HA -0.03 -0.06 0.20 -0.75 4.29 3.64 2jtdA20 GLU 1 HB2 -0.04 -0.01 -0.02 -0.04 2.09 1.98 2jtdA20 GLU 1 HB3 -0.04 -0.03 -0.08 -0.04 1.99 1.81 2jtdA20 GLU 1 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 2jtdA20 GLU 1 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2jtdA20 GLU 2 H -0.05 0.21 0.08 -0.55 8.60 8.29 2jtdA20 GLU 2 HA -0.18 0.15 0.97 -0.75 4.29 4.47 2jtdA20 GLU 2 HB2 -0.06 0.05 -0.05 -0.04 2.09 1.98 2jtdA20 GLU 2 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.00 2jtdA20 GLU 2 HG2 -0.05 0.01 -0.28 -0.04 2.34 1.98 2jtdA20 GLU 2 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.25 2jtdA20 GLU 3 H -0.15 0.15 0.13 -0.55 8.60 8.17 2jtdA20 GLU 3 HA -0.03 0.30 0.93 -0.75 4.29 4.74 2jtdA20 GLU 3 HB2 0.01 -0.17 0.11 -0.04 2.09 1.99 2jtdA20 GLU 3 HB3 -0.01 0.12 0.09 -0.04 1.99 2.15 2jtdA20 GLU 3 HG2 0.02 0.10 -0.03 -0.04 2.34 2.39 2jtdA20 GLU 3 HG3 -0.10 0.01 -0.13 -0.04 2.34 2.08 2jtdA20 MET 4 H -0.01 0.23 0.16 -0.55 8.47 8.31 2jtdA20 MET 4 HA -0.02 0.14 0.39 -0.75 4.52 4.27 2jtdA20 MET 4 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2jtdA20 MET 4 HB3 0.00 0.01 0.10 -0.04 2.03 2.10 2jtdA20 MET 4 HG2 -0.02 0.00 -0.13 -0.04 2.63 2.45 2jtdA20 MET 4 HG3 -0.02 0.03 0.05 -0.04 2.56 2.58 2jtdA20 MET 4 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2jtdA20 LYS 5 H 0.02 0.05 -0.23 -0.55 8.42 7.71 2jtdA20 LYS 5 HA -0.03 0.14 0.30 -0.75 4.32 3.98 2jtdA20 LYS 5 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 2jtdA20 LYS 5 HB3 0.13 -0.01 -0.03 -0.04 1.79 1.83 2jtdA20 LYS 5 HG2 0.15 0.03 -0.11 -0.04 1.46 1.49 2jtdA20 LYS 5 HG3 0.13 0.03 0.02 -0.04 1.46 1.60 2jtdA20 LYS 5 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 2jtdA20 LYS 5 HD3 0.14 0.00 -0.04 -0.04 1.68 1.74 2jtdA20 LYS 5 HE2 0.24 0.06 -0.06 -0.04 2.99 3.19 2jtdA20 LYS 5 HE3 0.38 -0.01 -0.06 -0.04 2.99 3.25 2jtdA20 ARG 6 H 0.02 0.16 -0.43 -0.55 8.46 7.66 2jtdA20 ARG 6 HA 0.14 0.11 0.47 -0.75 4.34 4.30 2jtdA20 ARG 6 HB2 -0.06 -0.10 0.14 -0.04 1.90 1.84 2jtdA20 ARG 6 HB3 -0.03 0.14 0.08 -0.04 1.80 1.95 2jtdA20 ARG 6 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2jtdA20 ARG 6 HG3 0.18 0.02 0.09 -0.04 1.67 1.92 2jtdA20 ARG 6 HD2 -0.11 0.01 0.07 -0.04 3.22 3.15 2jtdA20 ARG 6 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 2jtdA20 LEU 7 H -0.05 0.27 -0.28 -0.55 8.37 7.76 2jtdA20 LEU 7 HA -0.05 0.06 0.46 -0.75 4.35 4.06 2jtdA20 LEU 7 HB2 -0.05 0.18 0.16 -0.04 1.64 1.89 2jtdA20 LEU 7 HB3 -0.05 0.02 0.03 -0.04 1.64 1.60 2jtdA20 LEU 7 HG -0.03 0.00 0.02 -0.04 1.64 1.58 2jtdA20 LEU 7 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.78 2jtdA20 LEU 7 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2jtdA20 LEU 8 H -0.16 0.18 -0.36 -0.55 8.37 7.47 2jtdA20 LEU 8 HA -0.21 0.11 0.54 -0.75 4.35 4.04 2jtdA20 LEU 8 HB2 -0.34 0.02 0.10 -0.04 1.64 1.38 2jtdA20 LEU 8 HB3 -0.68 0.00 0.01 -0.04 1.64 0.93 2jtdA20 LEU 8 HG -0.07 0.02 -0.01 -0.04 1.64 1.55 2jtdA20 LEU 8 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2jtdA20 LEU 8 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 2jtdA20 ALA 9 H -0.27 0.09 -0.63 -0.55 8.40 7.04 2jtdA20 ALA 9 HA -0.35 0.12 0.66 -0.75 4.34 4.02 2jtdA20 ALA 9 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 2jtdA20 LEU 10 H -0.07 0.51 0.06 -0.55 8.37 8.33 2jtdA20 LEU 10 HA 0.01 -0.13 0.32 -0.75 4.35 3.79 2jtdA20 LEU 10 HB2 -0.05 0.04 0.20 -0.04 1.64 1.80 2jtdA20 LEU 10 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 2jtdA20 LEU 10 HG -0.01 -0.05 0.00 -0.04 1.64 1.53 2jtdA20 LEU 10 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2jtdA20 LEU 10 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2jtdA20 SER 11 H -0.02 -0.02 0.13 -0.55 8.46 8.01 2jtdA20 SER 11 HA -0.12 0.22 0.60 -0.75 4.49 4.44 2jtdA20 SER 11 HB2 0.01 0.19 -0.07 -0.04 3.95 4.05 2jtdA20 SER 11 HB3 -0.34 -0.07 -0.14 -0.04 3.93 3.34 2jtdA20 GLN 12 H -0.40 0.17 0.05 -0.55 8.47 7.74 2jtdA20 GLN 12 HA -0.28 0.11 0.71 -0.75 4.36 4.15 2jtdA20 GLN 12 HB2 -0.30 0.03 0.17 -0.04 2.15 2.01 2jtdA20 GLN 12 HB3 -0.19 0.00 0.05 -0.04 2.02 1.85 2jtdA20 GLN 12 HG2 -0.13 0.04 -0.04 -0.04 2.40 2.23 2jtdA20 GLN 12 HG3 -0.16 -0.01 0.02 -0.04 2.39 2.20 2jtdA20 GLN 12 HE21 -0.08 -0.01 0.02 -0.04 6.97 6.86 2jtdA20 GLN 12 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 2jtdA20 GLU 13 H -0.33 0.24 0.07 -0.55 8.60 8.03 2jtdA20 GLU 13 HA -1.69 0.14 0.22 -0.75 4.29 2.21 2jtdA20 GLU 13 HB2 0.09 -0.02 0.04 -0.04 2.09 2.16 2jtdA20 GLU 13 HB3 -0.14 0.02 -0.09 -0.04 1.99 1.74 2jtdA20 GLU 13 HG2 -0.05 0.02 -0.21 -0.04 2.34 2.05 2jtdA20 GLU 13 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2jtdA20 HIS 14 H -0.27 0.05 -0.75 -0.55 8.41 6.90 2jtdA20 HIS 14 HA -0.13 0.13 0.70 -0.75 4.63 4.57 2jtdA20 HIS 14 HB2 -0.17 -0.03 -0.03 -0.04 3.26 2.99 2jtdA20 HIS 14 HB3 -0.19 -0.03 0.05 -0.04 3.20 2.99 2jtdA20 HIS 14 HD2 -0.19 -0.03 -0.02 -0.04 6.97 6.69 2jtdA20 HIS 14 HE1 -1.39 -0.05 -0.12 -0.04 7.75 6.15 2jtdA20 LYS 15 H -0.17 0.19 0.10 -0.55 8.42 7.99 2jtdA20 LYS 15 HA -0.06 0.14 0.70 -0.75 4.32 4.35 2jtdA20 LYS 15 HB2 -0.01 -0.03 -0.07 -0.04 1.87 1.72 2jtdA20 LYS 15 HB3 0.02 0.03 -0.26 -0.04 1.79 1.54 2jtdA20 LYS 15 HG2 0.47 -0.00 -0.25 -0.04 1.46 1.64 2jtdA20 LYS 15 HG3 0.20 -0.02 -0.10 -0.04 1.46 1.49 2jtdA20 LYS 15 HD2 0.20 0.01 -0.03 -0.04 1.69 1.82 2jtdA20 LYS 15 HD3 0.33 -0.02 -0.11 -0.04 1.68 1.84 2jtdA20 LYS 15 HE2 0.08 0.01 -0.06 -0.04 2.99 2.97 2jtdA20 LYS 15 HE3 0.09 -0.02 0.00 -0.04 2.99 3.02 2jtdA20 PHE 16 H 0.12 0.14 0.07 -0.55 8.34 8.12 2jtdA20 PHE 16 HA -0.15 0.20 0.90 -0.75 4.62 4.83 2jtdA20 PHE 16 HB2 -0.03 0.01 0.14 -0.04 3.15 3.23 2jtdA20 PHE 16 HB3 -0.02 -0.01 0.00 -0.04 3.06 2.99 2jtdA20 PHE 16 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.21 2jtdA20 PHE 16 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.40 2jtdA20 PHE 16 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.35 2jtdA20 PRO 17 HA 0.05 0.13 0.66 -0.51 4.44 4.77 2jtdA20 PRO 17 HB2 0.03 0.05 0.18 -0.04 2.28 2.51 2jtdA20 PRO 17 HB3 0.04 0.03 0.14 -0.04 2.02 2.18 2jtdA20 PRO 17 HG2 0.06 0.03 0.12 -0.04 2.03 2.19 2jtdA20 PRO 17 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2jtdA20 PRO 17 HD2 0.14 -0.18 0.22 -0.04 3.68 3.82 2jtdA20 PRO 17 HD3 0.14 0.14 0.13 -0.04 3.65 4.03 2jtdA20 THR 18 H 0.01 0.43 -0.10 -0.55 8.28 8.07 2jtdA20 THR 18 HA 0.00 0.01 0.29 -0.75 4.39 3.94 2jtdA20 THR 18 HB -0.01 0.10 -0.04 -0.04 4.32 4.34 2jtdA20 THR 18 HG23 -0.08 -0.00 -0.15 -0.04 1.22 0.95 2jtdA20 VAL 19 H 0.01 0.10 0.14 -0.55 8.24 7.94 2jtdA20 VAL 19 HA 0.01 0.21 0.89 -0.75 4.13 4.49 2jtdA20 VAL 19 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2jtdA20 VAL 19 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 2jtdA20 VAL 19 HG23 -0.00 0.04 0.06 -0.04 0.95 1.00 2jtdA20 PRO 20 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2jtdA20 PRO 20 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2jtdA20 PRO 20 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2jtdA20 PRO 20 HG2 0.01 -0.11 0.13 -0.04 2.03 2.01 2jtdA20 PRO 20 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 2jtdA20 PRO 20 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2jtdA20 PRO 20 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 2jtdA20 THR 21 H 0.01 0.04 0.00 -0.55 8.28 7.78 2jtdA20 THR 21 HA 0.01 0.14 0.62 -0.75 4.39 4.41 2jtdA20 THR 21 HB 0.00 -0.04 -0.10 -0.04 4.32 4.15 2jtdA20 THR 21 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2jtdA20 LYS 22 H 0.01 0.11 0.09 -0.55 8.42 8.07 2jtdA20 LYS 22 HA 0.01 0.20 0.93 -0.75 4.32 4.71 2jtdA20 LYS 22 HB2 0.02 -0.17 0.15 -0.04 1.87 1.82 2jtdA20 LYS 22 HB3 0.03 0.13 -0.19 -0.04 1.79 1.72 2jtdA20 LYS 22 HG2 0.02 -0.00 -0.08 -0.04 1.46 1.36 2jtdA20 LYS 22 HG3 0.03 0.02 -0.09 -0.04 1.46 1.38 2jtdA20 LYS 22 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2jtdA20 LYS 22 HD3 0.02 0.19 -0.36 -0.04 1.68 1.49 2jtdA20 LYS 22 HE2 0.01 0.05 -0.04 -0.04 2.99 2.98 2jtdA20 LYS 22 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 2jtdA20 SER 23 H -0.01 0.25 0.09 -0.55 8.46 8.25 2jtdA20 SER 23 HA -0.01 0.14 0.44 -0.75 4.49 4.31 2jtdA20 SER 23 HB2 -0.00 0.01 -0.24 -0.04 3.95 3.68 2jtdA20 SER 23 HB3 -0.01 -0.02 -0.16 -0.04 3.93 3.69 2jtdA20 GLU 24 H -0.03 0.48 0.18 -0.55 8.60 8.68 2jtdA20 GLU 24 HA -0.12 0.05 0.34 -0.75 4.29 3.80 2jtdA20 GLU 24 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 2jtdA20 GLU 24 HB3 -0.01 -0.06 0.25 -0.04 1.99 2.14 2jtdA20 GLU 24 HG2 0.18 0.03 -0.05 -0.04 2.34 2.45 2jtdA20 GLU 24 HG3 -0.46 0.00 -0.29 -0.04 2.34 1.55 2jtdA20 LEU 25 H -0.22 0.19 0.27 -0.55 8.37 8.06 2jtdA20 LEU 25 HA -0.55 0.20 1.03 -0.75 4.35 4.28 2jtdA20 LEU 25 HB2 -0.12 0.04 -0.03 -0.04 1.64 1.49 2jtdA20 LEU 25 HB3 -0.16 -0.04 0.03 -0.04 1.64 1.44 2jtdA20 LEU 25 HG 0.06 -0.03 -0.17 -0.04 1.64 1.46 2jtdA20 LEU 25 HD13 -0.15 0.02 -0.24 -0.04 0.93 0.52 2jtdA20 LEU 25 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.74 2jtdA20 ALA 26 H -1.20 0.55 0.29 -0.55 8.40 7.49 2jtdA20 ALA 26 HA -0.38 0.15 0.74 -0.75 4.34 4.10 2jtdA20 ALA 26 HB3 -0.70 0.01 -0.09 -0.04 1.41 0.58 2jtdA20 VAL 27 H -0.13 0.24 0.15 -0.55 8.24 7.95 2jtdA20 VAL 27 HA -0.08 0.17 0.97 -0.75 4.13 4.43 2jtdA20 VAL 27 HB 0.04 0.02 -0.15 -0.04 2.12 1.99 2jtdA20 VAL 27 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.89 2jtdA20 VAL 27 HG23 0.09 0.00 -0.20 -0.04 0.95 0.80 2jtdA20 GLU 28 H 0.17 0.85 0.35 -0.55 8.60 9.43 2jtdA20 GLU 28 HA 0.09 0.15 0.99 -0.75 4.29 4.76 2jtdA20 GLU 28 HB2 0.13 -0.02 0.15 -0.04 2.09 2.31 2jtdA20 GLU 28 HB3 0.09 0.03 0.03 -0.04 1.99 2.11 2jtdA20 GLU 28 HG2 0.43 -0.01 -0.09 -0.04 2.34 2.63 2jtdA20 GLU 28 HG3 0.11 -0.01 -0.04 -0.04 2.34 2.36 2jtdA20 ILE 29 H 0.02 0.22 0.16 -0.55 8.25 8.10 2jtdA20 ILE 29 HA 0.01 0.06 0.89 -0.75 4.18 4.38 2jtdA20 ILE 29 HB -0.05 0.07 0.09 -0.04 1.89 1.96 2jtdA20 ILE 29 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.27 2jtdA20 ILE 29 HG13 0.01 -0.02 -0.20 -0.04 1.21 0.96 2jtdA20 ILE 29 HG23 -0.10 -0.03 -0.40 -0.04 0.93 0.35 2jtdA20 ILE 29 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2jtdA20 LEU 30 H -0.00 0.35 0.35 -0.55 8.37 8.51 2jtdA20 LEU 30 HA -0.02 0.17 1.01 -0.75 4.35 4.76 2jtdA20 LEU 30 HB2 0.02 0.30 0.31 -0.04 1.64 2.23 2jtdA20 LEU 30 HB3 0.01 -0.11 0.10 -0.04 1.64 1.60 2jtdA20 LEU 30 HG 0.06 0.02 0.01 -0.04 1.64 1.69 2jtdA20 LEU 30 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2jtdA20 LEU 30 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.76 2jtdA20 GLU 31 H -0.05 0.23 0.20 -0.55 8.60 8.44 2jtdA20 GLU 31 HA -0.10 0.01 0.29 -0.75 4.29 3.74 2jtdA20 GLU 31 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.00 2jtdA20 GLU 31 HB3 -0.10 0.46 0.15 -0.04 1.99 2.46 2jtdA20 GLU 31 HG2 -0.04 0.18 -0.08 -0.04 2.34 2.36 2jtdA20 GLU 31 HG3 -0.03 -0.17 0.01 -0.04 2.34 2.11 2jtdA20 LYS 32 H -0.02 0.02 -0.93 -0.55 8.42 6.93 2jtdA20 LYS 32 HA -0.01 0.12 0.45 -0.75 4.32 4.14 2jtdA20 LYS 32 HB2 0.00 0.01 -0.03 -0.04 1.87 1.81 2jtdA20 LYS 32 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2jtdA20 LYS 32 HG2 0.00 -0.11 -0.03 -0.04 1.46 1.28 2jtdA20 LYS 32 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2jtdA20 LYS 32 HD2 0.00 0.04 -0.12 -0.04 1.69 1.57 2jtdA20 LYS 32 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2jtdA20 LYS 32 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2jtdA20 LYS 32 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2jtdA20 GLY 33 H -0.04 0.28 -0.16 -0.55 8.43 7.96 2jtdA20 GLY 33 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 2jtdA20 GLY 33 HA3 0.01 0.20 0.90 -0.51 4.01 4.60 2jtdA20 GLN 34 H -0.03 0.22 0.16 -0.55 8.47 8.27 2jtdA20 GLN 34 HA -0.14 0.21 0.91 -0.75 4.36 4.59 2jtdA20 GLN 34 HB2 -0.07 0.02 -0.28 -0.04 2.15 1.79 2jtdA20 GLN 34 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.90 2jtdA20 GLN 34 HG2 -0.15 -0.03 -0.06 -0.04 2.40 2.11 2jtdA20 GLN 34 HG3 -0.68 0.09 -0.08 -0.04 2.39 1.68 2jtdA20 GLN 34 HE21 -1.88 -0.03 -0.10 -0.04 6.97 4.93 2jtdA20 GLN 34 HE22 -0.48 -0.06 -0.28 -0.04 7.69 6.83 2jtdA20 VAL 35 H -0.18 0.39 0.27 -0.55 8.24 8.18 2jtdA20 VAL 35 HA 0.01 0.05 0.97 -0.75 4.13 4.41 2jtdA20 VAL 35 HB 0.03 -0.03 -0.00 -0.04 2.12 2.07 2jtdA20 VAL 35 HG13 -0.09 0.03 0.06 -0.04 0.97 0.93 2jtdA20 VAL 35 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 2jtdA20 ARG 36 H 0.10 0.59 0.43 -0.55 8.46 9.02 2jtdA20 ARG 36 HA 0.34 0.21 1.03 -0.75 4.34 5.16 2jtdA20 ARG 36 HB2 0.19 -0.00 0.07 -0.04 1.90 2.13 2jtdA20 ARG 36 HB3 0.15 0.03 0.30 -0.04 1.80 2.24 2jtdA20 ARG 36 HG2 0.10 -0.12 -0.03 -0.04 1.67 1.59 2jtdA20 ARG 36 HG3 0.23 -0.03 -0.24 -0.04 1.67 1.59 2jtdA20 ARG 36 HD2 0.07 0.15 -0.15 -0.04 3.22 3.24 2jtdA20 ARG 36 HD3 0.24 0.05 0.11 -0.04 3.22 3.58 2jtdA20 PHE 37 H 0.35 0.55 0.37 -0.55 8.34 9.06 2jtdA20 PHE 37 HA 0.04 0.13 1.16 -0.75 4.62 5.20 2jtdA20 PHE 37 HB2 -0.09 -0.05 -0.09 -0.04 3.15 2.88 2jtdA20 PHE 37 HB3 0.01 0.08 0.16 -0.04 3.06 3.27 2jtdA20 PHE 37 HD2 -0.19 -0.10 -0.13 -0.04 7.28 6.81 2jtdA20 PHE 37 HE2 -0.44 -0.03 -0.18 -0.04 7.38 6.69 2jtdA20 PHE 37 HZ -0.51 -0.05 -0.14 -0.04 7.32 6.58 2jtdA20 TRP 38 H -0.87 0.50 0.32 -0.55 7.97 7.36 2jtdA20 TRP 38 HA -0.16 0.13 0.88 -0.75 4.62 4.72 2jtdA20 TRP 38 HB2 -0.11 -0.03 -0.08 -0.04 3.23 2.97 2jtdA20 TRP 38 HB3 -0.09 0.04 -0.22 -0.04 3.23 2.92 2jtdA20 TRP 38 HD1 -0.12 -0.01 -0.23 -0.04 7.22 6.81 2jtdA20 TRP 38 HE1 -0.08 -0.02 -0.23 -0.04 10.20 9.82 2jtdA20 TRP 38 HE3 -0.09 -0.01 -0.34 -0.04 7.59 7.10 2jtdA20 TRP 38 HZ2 -0.06 -0.01 -0.17 -0.04 7.44 7.16 2jtdA20 TRP 38 HZ3 -0.07 0.04 -0.08 -0.04 7.13 6.98 2jtdA20 TRP 38 HH2 -0.07 -0.02 -0.25 -0.04 7.19 6.81 2jtdA20 MET 39 H 0.09 0.28 0.16 -0.55 8.47 8.46 2jtdA20 MET 39 HA -0.45 0.32 0.76 -0.75 4.52 4.40 2jtdA20 MET 39 HB2 -0.09 -0.01 -0.10 -0.04 2.15 1.91 2jtdA20 MET 39 HB3 -0.25 0.01 -0.06 -0.04 2.03 1.69 2jtdA20 MET 39 HG2 0.15 0.29 0.09 -0.04 2.63 3.12 2jtdA20 MET 39 HG3 0.08 -0.14 0.13 -0.04 2.56 2.59 2jtdA20 MET 39 HE3 0.41 -0.00 -0.17 -0.04 2.10 2.30 2jtdA20 GLN 40 H -0.08 0.63 0.16 -0.55 8.47 8.63 2jtdA20 GLN 40 HA 0.12 0.17 0.94 -0.75 4.36 4.84 2jtdA20 GLN 40 HB2 0.35 0.01 0.01 -0.04 2.15 2.47 2jtdA20 GLN 40 HB3 0.17 -0.08 0.21 -0.04 2.02 2.28 2jtdA20 GLN 40 HG2 0.08 -0.06 -0.29 -0.04 2.40 2.08 2jtdA20 GLN 40 HG3 0.10 0.03 -0.07 -0.04 2.39 2.41 2jtdA20 GLN 40 HE21 0.08 -0.08 -0.03 -0.04 6.97 6.90 2jtdA20 GLN 40 HE22 0.06 0.03 0.00 -0.04 7.69 7.74 2jtdA20 ALA 41 H 0.06 0.51 0.17 -0.55 8.40 8.60 2jtdA20 ALA 41 HA 0.02 0.32 0.74 -0.75 4.34 4.67 2jtdA20 ALA 41 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2jtdA20 GLU 42 H 0.02 0.36 0.29 -0.55 8.60 8.72 2jtdA20 GLU 42 HA 0.03 0.33 0.94 -0.75 4.29 4.83 2jtdA20 GLU 42 HB2 0.02 0.02 0.21 -0.04 2.09 2.30 2jtdA20 GLU 42 HB3 0.02 0.02 0.06 -0.04 1.99 2.06 2jtdA20 GLU 42 HG2 0.01 -0.08 0.14 -0.04 2.34 2.38 2jtdA20 GLU 42 HG3 0.02 0.07 0.21 -0.04 2.34 2.59 2jtdA20 LYS 43 H 0.02 0.10 -0.04 -0.55 8.42 7.95 2jtdA20 LYS 43 HA 0.02 0.17 0.93 -0.75 4.32 4.69 2jtdA20 LYS 43 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 2jtdA20 LYS 43 HB3 0.02 -0.01 -0.11 -0.04 1.79 1.64 2jtdA20 LYS 43 HG2 0.01 0.11 -0.02 -0.04 1.46 1.51 2jtdA20 LYS 43 HG3 0.01 -0.08 -0.13 -0.04 1.46 1.23 2jtdA20 LYS 43 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2jtdA20 LYS 43 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2jtdA20 LYS 43 HE2 0.01 -0.11 0.06 -0.04 2.99 2.90 2jtdA20 LYS 43 HE3 0.01 0.10 0.02 -0.04 2.99 3.07 2jtdA20 LEU 44 H 0.02 0.05 0.10 -0.55 8.37 8.00 2jtdA20 LEU 44 HA 0.03 0.24 0.79 -0.75 4.35 4.66 2jtdA20 LEU 44 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 2jtdA20 LEU 44 HB3 0.04 0.01 -0.21 -0.04 1.64 1.44 2jtdA20 LEU 44 HG 0.03 0.25 -0.36 -0.04 1.64 1.51 2jtdA20 LEU 44 HD13 0.02 -0.02 -0.33 -0.04 0.93 0.57 2jtdA20 LEU 44 HD23 0.02 -0.07 -0.04 -0.04 0.89 0.76 2jtdA20 SER 45 H 0.02 -0.01 0.14 -0.55 8.46 8.06 2jtdA20 SER 45 HA 0.02 0.23 0.93 -0.75 4.49 4.91 2jtdA20 SER 45 HB2 0.01 -0.02 0.20 -0.04 3.95 4.11 2jtdA20 SER 45 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2jtdA20 SER 46 H 0.02 0.41 0.08 -0.55 8.46 8.42 2jtdA20 SER 46 HA 0.01 0.10 0.34 -0.75 4.49 4.18 2jtdA20 SER 46 HB2 0.01 -0.14 0.19 -0.04 3.95 3.97 2jtdA20 SER 46 HB3 0.01 0.30 0.19 -0.04 3.93 4.39 2jtdA20 ASN 47 H 0.01 0.17 0.09 -0.55 8.53 8.25 2jtdA20 ASN 47 HA 0.00 0.22 0.76 -0.75 4.76 4.99 2jtdA20 ASN 47 HB2 0.00 -0.02 0.08 -0.04 2.88 2.91 2jtdA20 ASN 47 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 2jtdA20 ASN 47 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2jtdA20 ASN 47 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2jtdA20 ALA 48 H 0.01 -0.05 -0.54 -0.55 8.40 7.27 2jtdA20 ALA 48 HA -0.00 0.54 0.70 -0.75 4.34 4.82 2jtdA20 ALA 48 HB3 0.01 -0.04 0.04 -0.04 1.41 1.37 2jtdA20 LYS 49 H -0.01 0.39 0.27 -0.55 8.42 8.51 2jtdA20 LYS 49 HA -0.02 0.14 0.80 -0.75 4.32 4.49 2jtdA20 LYS 49 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.76 2jtdA20 LYS 49 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 2jtdA20 LYS 49 HG2 -0.02 0.13 0.12 -0.04 1.46 1.64 2jtdA20 LYS 49 HG3 -0.03 -0.09 0.10 -0.04 1.46 1.40 2jtdA20 LYS 49 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2jtdA20 LYS 49 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.47 2jtdA20 LYS 49 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2jtdA20 LYS 49 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jtdA20 VAL 50 H -0.08 0.20 0.11 -0.55 8.24 7.92 2jtdA20 VAL 50 HA -0.11 0.20 1.01 -0.75 4.13 4.48 2jtdA20 VAL 50 HB -0.07 0.01 -0.07 -0.04 2.12 1.95 2jtdA20 VAL 50 HG13 -0.22 0.00 0.05 -0.04 0.97 0.76 2jtdA20 VAL 50 HG23 -0.27 -0.01 -0.34 -0.04 0.95 0.29 2jtdA20 SER 51 H -0.14 0.88 0.27 -0.55 8.46 8.92 2jtdA20 SER 51 HA -0.18 0.07 0.57 -0.75 4.49 4.19 2jtdA20 SER 51 HB2 -0.10 -0.07 0.25 -0.04 3.95 3.98 2jtdA20 SER 51 HB3 -0.11 0.01 -0.02 -0.04 3.93 3.77 2jtdA20 TYR 52 H -0.22 0.25 0.19 -0.55 8.29 7.96 2jtdA20 TYR 52 HA -0.61 0.11 0.78 -0.75 4.56 4.08 2jtdA20 TYR 52 HB2 -0.24 -0.02 0.27 -0.04 3.06 3.03 2jtdA20 TYR 52 HB3 -0.31 -0.01 0.03 -0.04 2.98 2.64 2jtdA20 TYR 52 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2jtdA20 TYR 52 HE2 0.14 -0.01 -0.09 -0.04 6.85 6.86 2jtdA20 ILE 53 H -0.44 0.59 0.29 -0.55 8.25 8.13 2jtdA20 ILE 53 HA -0.13 0.38 0.88 -0.75 4.18 4.57 2jtdA20 ILE 53 HB -0.13 0.20 0.21 -0.04 1.89 2.13 2jtdA20 ILE 53 HG12 -0.14 0.00 -0.34 -0.04 1.49 0.97 2jtdA20 ILE 53 HG13 -0.09 -0.04 -0.13 -0.04 1.21 0.92 2jtdA20 ILE 53 HG23 -0.09 -0.05 -0.19 -0.04 0.93 0.56 2jtdA20 ILE 53 HD13 -0.09 0.03 -0.31 -0.04 0.88 0.47 2jtdA20 PHE 54 H -0.03 0.91 0.19 -0.55 8.34 8.85 2jtdA20 PHE 54 HA -0.22 0.30 0.99 -0.75 4.62 4.94 2jtdA20 PHE 54 HB2 -0.22 -0.01 -0.13 -0.04 3.15 2.75 2jtdA20 PHE 54 HB3 -0.21 0.03 -0.03 -0.04 3.06 2.81 2jtdA20 PHE 54 HD2 -0.56 0.01 -0.15 -0.04 7.28 6.53 2jtdA20 PHE 54 HE2 -0.34 -0.08 -0.11 -0.04 7.38 6.81 2jtdA20 PHE 54 HZ -0.09 0.14 -0.20 -0.04 7.32 7.13 2jtdA20 ASN 55 H -0.44 0.66 0.19 -0.55 8.53 8.39 2jtdA20 ASN 55 HA -0.31 0.00 0.32 -0.75 4.76 4.02 2jtdA20 ASN 55 HB2 -0.83 -0.07 -0.06 -0.04 2.88 1.88 2jtdA20 ASN 55 HB3 -0.38 0.20 0.11 -0.04 2.79 2.68 2jtdA20 ASN 55 HD21 -0.30 -0.09 0.07 -0.04 7.03 6.67 2jtdA20 ASN 55 HD22 -0.16 0.01 0.03 -0.04 7.74 7.59 2jtdA20 GLU 56 H -0.15 0.06 -0.36 -0.55 8.60 7.60 2jtdA20 GLU 56 HA -0.08 -0.00 0.16 -0.75 4.29 3.61 2jtdA20 GLU 56 HB2 -0.08 0.28 0.09 -0.04 2.09 2.33 2jtdA20 GLU 56 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 2jtdA20 GLU 56 HG2 -0.06 0.00 -0.07 -0.04 2.34 2.17 2jtdA20 GLU 56 HG3 -0.09 -0.11 -0.33 -0.04 2.34 1.76 2jtdA20 LYS 57 H -0.09 0.29 -0.67 -0.55 8.42 7.39 2jtdA20 LYS 57 HA -0.04 0.16 0.86 -0.75 4.32 4.55 2jtdA20 LYS 57 HB2 0.03 0.06 -0.02 -0.04 1.87 1.90 2jtdA20 LYS 57 HB3 0.00 -0.06 0.14 -0.04 1.79 1.83 2jtdA20 LYS 57 HG2 -0.07 0.13 -0.07 -0.04 1.46 1.41 2jtdA20 LYS 57 HG3 0.01 -0.07 0.00 -0.04 1.46 1.37 2jtdA20 LYS 57 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 2jtdA20 LYS 57 HD3 -0.05 0.04 -0.48 -0.04 1.68 1.16 2jtdA20 LYS 57 HE2 -0.08 0.15 0.02 -0.04 2.99 3.05 2jtdA20 LYS 57 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2jtdA20 GLU 58 H -0.07 0.11 0.15 -0.55 8.60 8.25 2jtdA20 GLU 58 HA -0.16 0.37 0.95 -0.75 4.29 4.71 2jtdA20 GLU 58 HB2 -0.21 -0.04 0.10 -0.04 2.09 1.90 2jtdA20 GLU 58 HB3 -0.33 0.06 0.08 -0.04 1.99 1.76 2jtdA20 GLU 58 HG2 -0.09 -0.00 0.01 -0.04 2.34 2.21 2jtdA20 GLU 58 HG3 -0.10 0.04 -0.05 -0.04 2.34 2.19 2jtdA20 ILE 59 H -0.28 0.36 0.24 -0.55 8.25 8.02 2jtdA20 ILE 59 HA -0.34 0.16 0.84 -0.75 4.18 4.09 2jtdA20 ILE 59 HB -0.47 -0.01 -0.17 -0.04 1.89 1.20 2jtdA20 ILE 59 HG12 -0.14 -0.01 -0.33 -0.04 1.49 0.97 2jtdA20 ILE 59 HG13 -0.20 0.23 -0.18 -0.04 1.21 1.01 2jtdA20 ILE 59 HG23 -0.89 0.00 -0.04 -0.04 0.93 -0.04 2jtdA20 ILE 59 HD13 -0.19 0.00 -0.34 -0.04 0.88 0.31 2jtdA20 PHE 60 H -0.17 0.16 0.16 -0.55 8.34 7.94 2jtdA20 PHE 60 HA -0.12 0.19 0.92 -0.75 4.62 4.86 2jtdA20 PHE 60 HB2 -0.06 -0.01 0.03 -0.04 3.15 3.06 2jtdA20 PHE 60 HB3 -0.05 0.03 0.10 -0.04 3.06 3.11 2jtdA20 PHE 60 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 2jtdA20 PHE 60 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 2jtdA20 PHE 60 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.20 2jtdA20 GLU 61 H 0.11 0.12 0.16 -0.55 8.60 8.44 2jtdA20 GLU 61 HA 0.03 0.11 0.52 -0.75 4.29 4.19 2jtdA20 GLU 61 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.15 2jtdA20 GLU 61 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2jtdA20 GLU 61 HG2 -0.00 0.30 0.24 -0.04 2.34 2.84 2jtdA20 GLU 61 HG3 -0.06 -0.15 0.13 -0.04 2.34 2.23 2jtdA20 GLY 62 H 0.08 0.84 0.33 -0.55 8.43 9.14 2jtdA20 GLY 62 HA2 0.04 0.06 0.44 -0.51 4.01 4.05 2jtdA20 GLY 62 HA3 0.07 -0.00 0.39 -0.51 4.01 3.95 2jtdA20 PRO 63 HA 0.01 0.11 0.46 -0.51 4.44 4.51 2jtdA20 PRO 63 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2jtdA20 PRO 63 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2jtdA20 PRO 63 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 2jtdA20 PRO 63 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2jtdA20 PRO 63 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2jtdA20 PRO 63 HD3 0.02 0.16 0.23 -0.04 3.65 4.03 2jtdA20 LYS 64 H -0.05 0.05 0.00 -0.55 8.42 7.87 2jtdA20 LYS 64 HA -0.19 0.31 0.54 -0.75 4.32 4.23 2jtdA20 LYS 64 HB2 -0.21 -0.07 0.14 -0.04 1.87 1.69 2jtdA20 LYS 64 HB3 -0.54 -0.04 0.11 -0.04 1.79 1.27 2jtdA20 LYS 64 HG2 -0.32 0.34 0.08 -0.04 1.46 1.51 2jtdA20 LYS 64 HG3 -0.41 -0.08 0.00 -0.04 1.46 0.93 2jtdA20 LYS 64 HD2 -2.16 0.01 -0.19 -0.04 1.69 -0.70 2jtdA20 LYS 64 HD3 -0.76 -0.02 -0.47 -0.04 1.68 0.38 2jtdA20 LYS 64 HE2 -0.35 -0.01 -0.21 -0.04 2.99 2.37 2jtdA20 LYS 64 HE3 -0.31 -0.06 -0.45 -0.04 2.99 2.13 2jtdA20 TYR 65 H 0.00 -0.00 -0.09 -0.55 8.29 7.64 2jtdA20 TYR 65 HA -0.07 0.17 0.73 -0.75 4.56 4.63 2jtdA20 TYR 65 HB2 -0.08 0.03 0.10 -0.04 3.06 3.08 2jtdA20 TYR 65 HB3 -0.10 0.01 -0.13 -0.04 2.98 2.72 2jtdA20 TYR 65 HD2 -0.07 0.00 -0.05 -0.04 7.15 7.00 2jtdA20 TYR 65 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.80 2jtdA20 LYS 66 H 0.02 0.53 0.21 -0.55 8.42 8.63 2jtdA20 LYS 66 HA -0.07 0.10 0.93 -0.75 4.32 4.52 2jtdA20 LYS 66 HB2 0.05 0.19 0.22 -0.04 1.87 2.29 2jtdA20 LYS 66 HB3 -0.20 -0.09 -0.01 -0.04 1.79 1.45 2jtdA20 LYS 66 HG2 0.02 0.17 -0.29 -0.04 1.46 1.32 2jtdA20 LYS 66 HG3 0.07 -0.09 -0.04 -0.04 1.46 1.36 2jtdA20 LYS 66 HD2 0.00 -0.12 -0.01 -0.04 1.69 1.52 2jtdA20 LYS 66 HD3 -0.02 0.04 0.18 -0.04 1.68 1.84 2jtdA20 LYS 66 HE2 0.04 0.30 0.01 -0.04 2.99 3.29 2jtdA20 LYS 66 HE3 0.08 -0.12 -0.03 -0.04 2.99 2.88 2jtdA20 MET 67 H -0.16 0.21 0.02 -0.55 8.47 8.00 2jtdA20 MET 67 HA -0.07 0.30 0.98 -0.75 4.52 4.98 2jtdA20 MET 67 HB2 -0.19 -0.03 0.05 -0.04 2.15 1.94 2jtdA20 MET 67 HB3 -0.14 0.04 -0.11 -0.04 2.03 1.77 2jtdA20 MET 67 HG2 -0.10 0.06 -0.23 -0.04 2.63 2.33 2jtdA20 MET 67 HG3 -0.11 -0.11 -0.49 -0.04 2.56 1.81 2jtdA20 MET 67 HE3 -0.38 0.03 -0.25 -0.04 2.10 1.45 2jtdA20 HIS 68 H -0.01 0.52 0.17 -0.55 8.41 8.55 2jtdA20 HIS 68 HA 0.04 0.14 1.04 -0.75 4.63 5.10 2jtdA20 HIS 68 HB2 0.05 0.00 0.21 -0.04 3.26 3.49 2jtdA20 HIS 68 HB3 0.04 0.07 0.07 -0.04 3.20 3.33 2jtdA20 HIS 68 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2jtdA20 HIS 68 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 2jtdA20 ILE 69 H 0.14 0.17 0.14 -0.55 8.25 8.15 2jtdA20 ILE 69 HA 0.13 0.10 0.60 -0.75 4.18 4.26 2jtdA20 ILE 69 HB 0.11 0.06 -0.05 -0.04 1.89 1.97 2jtdA20 ILE 69 HG12 0.09 -0.00 0.13 -0.04 1.49 1.67 2jtdA20 ILE 69 HG13 0.08 -0.03 -0.03 -0.04 1.21 1.19 2jtdA20 ILE 69 HG23 0.14 0.02 -0.10 -0.04 0.93 0.95 2jtdA20 ILE 69 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 2jtdA20 ASP 70 H 0.10 0.21 0.09 -0.55 8.40 8.25 2jtdA20 ASP 70 HA 0.06 0.19 1.00 -0.75 4.63 5.12 2jtdA20 ASP 70 HB2 0.06 0.17 0.09 -0.04 2.71 2.98 2jtdA20 ASP 70 HB3 0.07 0.10 0.15 -0.04 2.70 2.99 2jtdA20 ARG 71 H 0.04 0.20 0.14 -0.55 8.46 8.30 2jtdA20 ARG 71 HA 0.04 0.27 0.83 -0.75 4.34 4.73 2jtdA20 ARG 71 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 2jtdA20 ARG 71 HB3 0.03 0.04 0.09 -0.04 1.80 1.92 2jtdA20 ARG 71 HG2 0.04 0.02 -0.02 -0.04 1.67 1.66 2jtdA20 ARG 71 HG3 0.04 0.12 -0.01 -0.04 1.67 1.78 2jtdA20 ARG 71 HD2 0.06 0.04 -0.16 -0.04 3.22 3.12 2jtdA20 ARG 71 HD3 0.06 -0.17 -0.69 -0.04 3.22 2.38 2jtdA20 ASN 72 H 0.03 -0.08 -0.03 -0.55 8.53 7.91 2jtdA20 ASN 72 HA 0.02 0.23 0.65 -0.75 4.76 4.90 2jtdA20 ASN 72 HB2 0.02 -0.08 0.13 -0.04 2.88 2.90 2jtdA20 ASN 72 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 2jtdA20 ASN 72 HD21 0.02 -0.09 0.12 -0.04 7.03 7.04 2jtdA20 ASN 72 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 2jtdA20 THR 73 H 0.03 -0.18 0.02 -0.55 8.28 7.61 2jtdA20 THR 73 HA 0.02 0.30 0.89 -0.75 4.39 4.85 2jtdA20 THR 73 HB 0.02 0.09 -0.01 -0.04 4.32 4.38 2jtdA20 THR 73 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2jtdA20 GLY 74 H 0.04 -0.23 0.01 -0.55 8.43 7.71 2jtdA20 GLY 74 HA2 0.05 0.16 0.20 -0.51 4.01 3.92 2jtdA20 GLY 74 HA3 0.04 0.38 0.78 -0.51 4.01 4.70 2jtdA20 ILE 75 H 0.06 -0.17 0.11 -0.55 8.25 7.70 2jtdA20 ILE 75 HA 0.09 0.30 0.96 -0.75 4.18 4.77 2jtdA20 ILE 75 HB 0.06 -0.08 0.19 -0.04 1.89 2.02 2jtdA20 ILE 75 HG12 0.05 -0.10 -0.12 -0.04 1.49 1.27 2jtdA20 ILE 75 HG13 0.04 0.02 -0.02 -0.04 1.21 1.20 2jtdA20 ILE 75 HG23 0.08 0.01 -0.11 -0.04 0.93 0.88 2jtdA20 ILE 75 HD13 0.08 0.04 -0.10 -0.04 0.88 0.86 2jtdA20 ILE 76 H 0.12 0.51 0.26 -0.55 8.25 8.60 2jtdA20 ILE 76 HA 0.14 0.26 1.08 -0.75 4.18 4.91 2jtdA20 ILE 76 HB 0.19 0.02 0.11 -0.04 1.89 2.16 2jtdA20 ILE 76 HG12 0.13 -0.31 0.02 -0.04 1.49 1.30 2jtdA20 ILE 76 HG13 0.11 0.02 -0.34 -0.04 1.21 0.97 2jtdA20 ILE 76 HG23 0.25 0.02 -0.30 -0.04 0.93 0.86 2jtdA20 ILE 76 HD13 0.15 0.03 -0.05 -0.04 0.88 0.97 2jtdA20 GLU 77 H 0.16 0.31 0.22 -0.55 8.60 8.74 2jtdA20 GLU 77 HA 0.24 0.17 0.96 -0.75 4.29 4.91 2jtdA20 GLU 77 HB2 0.13 -0.05 -0.01 -0.04 2.09 2.11 2jtdA20 GLU 77 HB3 0.15 0.26 -0.10 -0.04 1.99 2.26 2jtdA20 GLU 77 HG2 0.12 -0.05 -0.20 -0.04 2.34 2.17 2jtdA20 GLU 77 HG3 0.07 -0.02 -0.09 -0.04 2.34 2.26 2jtdA20 MET 78 H 0.40 0.67 0.26 -0.55 8.47 9.25 2jtdA20 MET 78 HA 0.12 0.31 1.18 -0.75 4.52 5.37 2jtdA20 MET 78 HB2 0.12 -0.04 -0.16 -0.04 2.15 2.02 2jtdA20 MET 78 HB3 0.12 -0.05 0.00 -0.04 2.03 2.06 2jtdA20 MET 78 HG2 0.02 -0.01 -0.36 -0.04 2.63 2.24 2jtdA20 MET 78 HG3 0.00 0.07 -0.19 -0.04 2.56 2.40 2jtdA20 MET 78 HE3 -0.67 -0.01 -0.16 -0.04 2.10 1.23 2jtdA20 PHE 79 H 0.15 0.69 0.35 -0.55 8.34 8.98 2jtdA20 PHE 79 HA 0.04 0.27 1.09 -0.75 4.62 5.27 2jtdA20 PHE 79 HB2 0.03 -0.05 -0.05 -0.04 3.15 3.04 2jtdA20 PHE 79 HB3 0.00 -0.06 0.09 -0.04 3.06 3.06 2jtdA20 PHE 79 HD2 0.04 -0.01 0.08 -0.04 7.28 7.34 2jtdA20 PHE 79 HE2 0.03 -0.06 -0.06 -0.04 7.38 7.25 2jtdA20 PHE 79 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.18 2jtdA20 MET 80 H -0.23 0.35 0.25 -0.55 8.47 8.29 2jtdA20 MET 80 HA -0.17 0.42 1.17 -0.75 4.52 5.19 2jtdA20 MET 80 HB2 -0.17 -0.05 0.04 -0.04 2.15 1.93 2jtdA20 MET 80 HB3 -0.24 -0.01 -0.08 -0.04 2.03 1.66 2jtdA20 MET 80 HG2 -0.01 -0.00 -0.13 -0.04 2.63 2.44 2jtdA20 MET 80 HG3 -0.06 -0.03 -0.31 -0.04 2.56 2.12 2jtdA20 MET 80 HE3 -0.51 -0.00 -0.11 -0.04 2.10 1.43 2jtdA20 GLU 81 H -0.22 0.61 0.29 -0.55 8.60 8.73 2jtdA20 GLU 81 HA -0.15 0.09 0.73 -0.75 4.29 4.20 2jtdA20 GLU 81 HB2 -0.10 0.06 0.07 -0.04 2.09 2.08 2jtdA20 GLU 81 HB3 -0.20 0.03 -0.00 -0.04 1.99 1.78 2jtdA20 GLU 81 HG2 -0.12 0.07 0.09 -0.04 2.34 2.33 2jtdA20 GLU 81 HG3 -0.10 -0.05 0.04 -0.04 2.34 2.19 2jtdA20 LYS 82 H -0.12 0.18 0.12 -0.55 8.42 8.05 2jtdA20 LYS 82 HA -0.18 0.07 0.63 -0.75 4.32 4.09 2jtdA20 LYS 82 HB2 -0.15 -0.12 0.02 -0.04 1.87 1.58 2jtdA20 LYS 82 HB3 -0.22 0.00 -0.03 -0.04 1.79 1.51 2jtdA20 LYS 82 HG2 -0.12 0.03 0.03 -0.04 1.46 1.37 2jtdA20 LYS 82 HG3 -0.09 0.07 -0.32 -0.04 1.46 1.08 2jtdA20 LYS 82 HD2 -0.17 -0.00 0.00 -0.04 1.69 1.47 2jtdA20 LYS 82 HD3 -0.49 -0.04 -0.03 -0.04 1.68 1.07 2jtdA20 LYS 82 HE2 -0.08 -0.08 0.00 -0.04 2.99 2.80 2jtdA20 LYS 82 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2jtdA20 LEU 83 H -0.10 -0.05 0.20 -0.55 8.37 7.87 2jtdA20 LEU 83 HA -0.05 0.28 0.94 -0.75 4.35 4.77 2jtdA20 LEU 83 HB2 -0.06 0.07 -0.04 -0.04 1.64 1.58 2jtdA20 LEU 83 HB3 -0.05 -0.09 0.11 -0.04 1.64 1.57 2jtdA20 LEU 83 HG -0.03 -0.03 -0.13 -0.04 1.64 1.42 2jtdA20 LEU 83 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2jtdA20 LEU 83 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2jtdA20 GLN 84 H -0.06 -0.10 0.17 -0.55 8.47 7.94 2jtdA20 GLN 84 HA -0.02 0.27 0.68 -0.75 4.36 4.53 2jtdA20 GLN 84 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.11 2jtdA20 GLN 84 HB3 -0.01 -0.14 0.17 -0.04 2.02 2.00 2jtdA20 GLN 84 HG2 -0.03 -0.04 -0.06 -0.04 2.40 2.24 2jtdA20 GLN 84 HG3 -0.01 0.06 0.00 -0.04 2.39 2.40 2jtdA20 GLN 84 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2jtdA20 GLN 84 HE22 -0.00 0.05 0.02 -0.04 7.69 7.71 2jtdA20 ASP 85 H -0.01 0.17 0.19 -0.55 8.40 8.20 2jtdA20 ASP 85 HA -0.02 0.21 0.75 -0.75 4.63 4.81 2jtdA20 ASP 85 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.80 2jtdA20 ASP 85 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 2jtdA20 GLU 86 H -0.00 0.08 0.08 -0.55 8.60 8.21 2jtdA20 GLU 86 HA 0.01 0.16 0.44 -0.75 4.29 4.15 2jtdA20 GLU 86 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 2jtdA20 GLU 86 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2jtdA20 GLU 86 HG2 0.01 -0.17 -0.04 -0.04 2.34 2.09 2jtdA20 GLU 86 HG3 0.03 0.07 -0.16 -0.04 2.34 2.23 2jtdA20 ASP 87 H -0.02 0.01 -1.35 -0.55 8.40 6.49 2jtdA20 ASP 87 HA -0.01 0.06 0.22 -0.75 4.63 4.15 2jtdA20 ASP 87 HB2 -0.05 -0.19 0.01 -0.04 2.71 2.43 2jtdA20 ASP 87 HB3 -0.09 0.16 -0.01 -0.04 2.70 2.72 2jtdA20 GLU 88 H -0.05 0.14 -0.13 -0.55 8.60 8.02 2jtdA20 GLU 88 HA 0.11 0.07 0.56 -0.75 4.29 4.28 2jtdA20 GLU 88 HB2 -0.27 -0.06 0.07 -0.04 2.09 1.80 2jtdA20 GLU 88 HB3 -0.10 0.01 -0.01 -0.04 1.99 1.85 2jtdA20 GLU 88 HG2 -0.82 -0.09 -0.10 -0.04 2.34 1.29 2jtdA20 GLU 88 HG3 0.12 0.09 0.08 -0.04 2.34 2.60 2jtdA20 GLY 89 H 0.22 0.10 0.16 -0.55 8.43 8.37 2jtdA20 GLY 89 HA2 -0.03 0.11 0.59 -0.51 4.01 4.18 2jtdA20 GLY 89 HA3 -0.13 0.02 0.25 -0.51 4.01 3.64 2jtdA20 THR 90 H -0.47 0.17 0.10 -0.55 8.28 7.53 2jtdA20 THR 90 HA -0.04 0.04 0.73 -0.75 4.39 4.35 2jtdA20 THR 90 HB -0.28 -0.11 0.18 -0.04 4.32 4.07 2jtdA20 THR 90 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.98 2jtdA20 TYR 91 H 0.22 0.68 0.43 -0.55 8.29 9.07 2jtdA20 TYR 91 HA 0.13 0.22 1.04 -0.75 4.56 5.20 2jtdA20 TYR 91 HB2 0.24 0.10 0.22 -0.04 3.06 3.58 2jtdA20 TYR 91 HB3 0.38 -0.00 0.04 -0.04 2.98 3.36 2jtdA20 TYR 91 HD2 0.21 0.08 0.04 -0.04 7.15 7.43 2jtdA20 TYR 91 HE2 0.28 -0.02 -0.02 -0.04 6.85 7.06 2jtdA20 THR 92 H -0.01 0.86 0.35 -0.55 8.28 8.93 2jtdA20 THR 92 HA 0.18 0.22 0.90 -0.75 4.39 4.93 2jtdA20 THR 92 HB -0.04 -0.06 0.04 -0.04 4.32 4.22 2jtdA20 THR 92 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 2jtdA20 PHE 93 H 0.33 0.64 0.28 -0.55 8.34 9.04 2jtdA20 PHE 93 HA 0.00 0.38 1.13 -0.75 4.62 5.38 2jtdA20 PHE 93 HB2 0.13 -0.02 0.12 -0.04 3.15 3.34 2jtdA20 PHE 93 HB3 0.09 0.01 -0.07 -0.04 3.06 3.05 2jtdA20 PHE 93 HD2 0.09 0.00 -0.18 -0.04 7.28 7.15 2jtdA20 PHE 93 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.20 2jtdA20 PHE 93 HZ -0.30 -0.01 -0.14 -0.04 7.32 6.82 2jtdA20 GLN 94 H -0.02 0.45 0.22 -0.55 8.47 8.58 2jtdA20 GLN 94 HA 0.10 0.35 1.13 -0.75 4.36 5.19 2jtdA20 GLN 94 HB2 0.03 -0.03 -0.13 -0.04 2.15 1.98 2jtdA20 GLN 94 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.02 2jtdA20 GLN 94 HG2 -0.00 0.05 -0.27 -0.04 2.40 2.13 2jtdA20 GLN 94 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 2jtdA20 GLN 94 HE21 -0.10 0.02 -0.10 -0.04 6.97 6.75 2jtdA20 GLN 94 HE22 -0.07 -0.01 -0.08 -0.04 7.69 7.49 2jtdA20 ILE 95 H 0.04 0.89 0.34 -0.55 8.25 8.97 2jtdA20 ILE 95 HA -0.03 0.19 1.03 -0.75 4.18 4.62 2jtdA20 ILE 95 HB 0.00 -0.07 0.14 -0.04 1.89 1.92 2jtdA20 ILE 95 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 2jtdA20 ILE 95 HG13 -0.01 -0.04 -0.18 -0.04 1.21 0.94 2jtdA20 ILE 95 HG23 -0.01 -0.00 -0.34 -0.04 0.93 0.54 2jtdA20 ILE 95 HD13 0.06 -0.02 -0.20 -0.04 0.88 0.68 2jtdA20 GLN 96 H -0.02 0.70 0.23 -0.55 8.47 8.84 2jtdA20 GLN 96 HA -0.01 0.13 0.82 -0.75 4.36 4.55 2jtdA20 GLN 96 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.17 2jtdA20 GLN 96 HB3 -0.02 -0.05 0.32 -0.04 2.02 2.23 2jtdA20 GLN 96 HG2 -0.01 -0.02 -0.33 -0.04 2.40 2.00 2jtdA20 GLN 96 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.34 2jtdA20 GLN 96 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.77 2jtdA20 GLN 96 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.60 2jtdA20 ASP 97 H -0.00 0.41 0.20 -0.55 8.40 8.46 2jtdA20 ASP 97 HA 0.00 0.13 0.89 -0.75 4.63 4.90 2jtdA20 ASP 97 HB2 0.00 0.04 -0.12 -0.04 2.71 2.59 2jtdA20 ASP 97 HB3 0.00 0.30 0.00 -0.04 2.70 2.96 2jtdA20 GLY 98 H 0.00 0.10 0.12 -0.55 8.43 8.10 2jtdA20 GLY 98 HA2 -0.00 0.12 0.31 -0.51 4.01 3.93 2jtdA20 GLY 98 HA3 0.00 0.00 0.31 -0.51 4.01 3.82 2jtdA20 LYS 99 H 0.00 -0.20 -0.27 -0.55 8.42 7.39 2jtdA20 LYS 99 HA 0.00 0.26 0.87 -0.75 4.32 4.70 2jtdA20 LYS 99 HB2 0.00 -0.11 0.02 -0.04 1.87 1.74 2jtdA20 LYS 99 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 2jtdA20 LYS 99 HG2 0.00 0.09 0.00 -0.04 1.46 1.52 2jtdA20 LYS 99 HG3 0.00 -0.07 -0.38 -0.04 1.46 0.98 2jtdA20 LYS 99 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2jtdA20 LYS 99 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2jtdA20 LYS 99 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jtdA20 LYS 99 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 2jtdA20 ALA 100 H 0.00 -0.20 0.01 -0.55 8.40 7.67 2jtdA20 ALA 100 HA 0.01 0.22 0.65 -0.75 4.34 4.46 2jtdA20 ALA 100 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 2jtdA20 THR 101 H 0.02 0.20 0.09 -0.55 8.28 8.05 2jtdA20 THR 101 HA 0.02 0.19 0.69 -0.75 4.39 4.53 2jtdA20 THR 101 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2jtdA20 THR 101 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2jtdA20 GLY 102 H 0.03 0.35 0.19 -0.55 8.43 8.45 2jtdA20 GLY 102 HA2 0.04 0.17 1.05 -0.51 4.01 4.76 2jtdA20 GLY 102 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 2jtdA20 HIS 103 H 0.00 0.27 0.23 -0.55 8.41 8.37 2jtdA20 HIS 103 HA 0.04 0.43 1.06 -0.75 4.63 5.41 2jtdA20 HIS 103 HB2 0.02 -0.01 0.00 -0.04 3.26 3.24 2jtdA20 HIS 103 HB3 0.01 -0.01 -0.14 -0.04 3.20 3.01 2jtdA20 HIS 103 HD2 -0.00 0.07 -0.01 -0.04 6.97 6.98 2jtdA20 HIS 103 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2jtdA20 SER 104 H 0.14 0.69 0.30 -0.55 8.46 9.04 2jtdA20 SER 104 HA -0.07 0.15 0.91 -0.75 4.49 4.73 2jtdA20 SER 104 HB2 -0.05 0.09 -0.15 -0.04 3.95 3.79 2jtdA20 SER 104 HB3 0.10 -0.06 0.04 -0.04 3.93 3.97 2jtdA20 THR 105 H 0.03 0.22 0.12 -0.55 8.28 8.10 2jtdA20 THR 105 HA 0.13 0.19 1.03 -0.75 4.39 4.98 2jtdA20 THR 105 HB 0.06 0.01 0.15 -0.04 4.32 4.49 2jtdA20 THR 105 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 2jtdA20 LEU 106 H 0.19 0.82 0.22 -0.55 8.37 9.06 2jtdA20 LEU 106 HA 0.12 0.17 0.93 -0.75 4.35 4.81 2jtdA20 LEU 106 HB2 0.14 0.03 -0.25 -0.04 1.64 1.51 2jtdA20 LEU 106 HB3 0.26 -0.02 0.07 -0.04 1.64 1.90 2jtdA20 LEU 106 HG 0.20 -0.06 -0.28 -0.04 1.64 1.47 2jtdA20 LEU 106 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 2jtdA20 LEU 106 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 2jtdA20 VAL 107 H 0.10 0.23 0.03 -0.55 8.24 8.06 2jtdA20 VAL 107 HA 0.12 0.05 0.98 -0.75 4.13 4.53 2jtdA20 VAL 107 HB 0.03 0.00 0.00 -0.04 2.12 2.12 2jtdA20 VAL 107 HG13 0.05 0.01 0.08 -0.04 0.97 1.08 2jtdA20 VAL 107 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2jtdA20 LEU 108 H 0.26 0.65 0.16 -0.55 8.37 8.89 2jtdA20 LEU 108 HA 0.22 0.11 0.73 -0.75 4.35 4.66 2jtdA20 LEU 108 HB2 0.40 0.04 0.15 -0.04 1.64 2.19 2jtdA20 LEU 108 HB3 0.47 -0.05 -0.04 -0.04 1.64 1.98 2jtdA20 LEU 108 HG 0.27 -0.03 -0.38 -0.04 1.64 1.46 2jtdA20 LEU 108 HD13 0.24 0.01 -0.09 -0.04 0.93 1.05 2jtdA20 LEU 108 HD23 0.20 0.04 -0.11 -0.04 0.89 0.97 2jtdA20 ILE 109 H 0.14 0.18 -0.11 -0.55 8.25 7.90 2jtdA20 ILE 109 HA 0.05 0.24 0.61 -0.75 4.18 4.33 2jtdA20 ILE 109 HB 0.04 -0.06 -0.03 -0.04 1.89 1.80 2jtdA20 ILE 109 HG12 0.01 0.27 -0.19 -0.04 1.49 1.54 2jtdA20 ILE 109 HG13 0.04 -0.14 -0.91 -0.04 1.21 0.15 2jtdA20 ILE 109 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 2jtdA20 ILE 109 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2jtdA20 GLY 110 H 0.05 0.29 0.06 -0.55 8.43 8.27 2jtdA20 GLY 110 HA2 0.08 0.14 0.36 -0.51 4.01 4.08 2jtdA20 GLY 110 HA3 0.05 0.04 0.37 -0.51 4.01 3.96 2jtdA20 ASP 111 H 0.05 0.19 0.29 -0.55 8.40 8.38 2jtdA20 ASP 111 HA 0.05 0.11 0.38 -0.75 4.63 4.41 2jtdA20 ASP 111 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 2jtdA20 ASP 111 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 2jtdA20 VAL 112 H 0.07 0.43 0.09 -0.55 8.24 8.28 2jtdA20 VAL 112 HA 0.04 0.10 0.43 -0.75 4.13 3.95 2jtdA20 VAL 112 HB 0.09 -0.22 0.10 -0.04 2.12 2.05 2jtdA20 VAL 112 HG13 0.06 0.02 0.08 -0.04 0.97 1.08 2jtdA20 VAL 112 HG23 0.04 0.02 0.09 -0.04 0.95 1.05 2jtdA20 TYR 113 H 0.19 0.19 -0.70 -0.55 8.29 7.42 2jtdA20 TYR 113 HA 0.04 0.12 0.43 -0.75 4.56 4.39 2jtdA20 TYR 113 HB2 0.07 -0.15 -0.30 -0.04 3.06 2.64 2jtdA20 TYR 113 HB3 0.04 0.10 -0.26 -0.04 2.98 2.82 2jtdA20 TYR 113 HD2 0.03 0.02 -0.12 -0.04 7.15 7.04 2jtdA20 TYR 113 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 2jtdA20 LYS 114 H 0.06 0.31 -0.30 -0.55 8.42 7.93 2jtdA20 LYS 114 HA -0.23 0.09 0.50 -0.75 4.32 3.93 2jtdA20 LYS 114 HB2 -0.04 0.00 0.08 -0.04 1.87 1.88 2jtdA20 LYS 114 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 2jtdA20 LYS 114 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 2jtdA20 LYS 114 HG3 0.00 0.40 0.12 -0.04 1.46 1.94 2jtdA20 LYS 114 HD2 -0.03 -0.02 -0.38 -0.04 1.69 1.22 2jtdA20 LYS 114 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2jtdA20 LYS 114 HE2 -0.00 0.04 -0.10 -0.04 2.99 2.88 2jtdA20 LYS 114 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2jtdA20 LYS 115 H -0.02 0.30 -0.39 -0.55 8.42 7.76 2jtdA20 LYS 115 HA -0.03 0.04 0.38 -0.75 4.32 3.95 2jtdA20 LYS 115 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 2jtdA20 LYS 115 HB3 -0.00 0.25 0.21 -0.04 1.79 2.21 2jtdA20 LYS 115 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 2jtdA20 LYS 115 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2jtdA20 LYS 115 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2jtdA20 LYS 115 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2jtdA20 LYS 115 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2jtdA20 LYS 115 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2jtdA20 LEU 116 H -0.06 0.34 -0.19 -0.55 8.37 7.92 2jtdA20 LEU 116 HA -0.06 0.05 0.27 -0.75 4.35 3.85 2jtdA20 LEU 116 HB2 -0.08 0.09 0.05 -0.04 1.64 1.66 2jtdA20 LEU 116 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.44 2jtdA20 LEU 116 HG 0.02 -0.02 -0.03 -0.04 1.64 1.56 2jtdA20 LEU 116 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2jtdA20 LEU 116 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2jtdA20 GLN 117 H -0.18 0.20 -0.66 -0.55 8.47 7.28 2jtdA20 GLN 117 HA -0.16 -0.04 0.12 -0.75 4.36 3.53 2jtdA20 GLN 117 HB2 -0.15 0.22 0.17 -0.04 2.15 2.35 2jtdA20 GLN 117 HB3 -0.14 -0.01 0.05 -0.04 2.02 1.87 2jtdA20 GLN 117 HG2 -0.43 0.22 0.13 -0.04 2.40 2.28 2jtdA20 GLN 117 HG3 -0.30 -0.04 0.05 -0.04 2.39 2.05 2jtdA20 GLN 117 HE21 -1.24 0.14 -0.08 -0.04 6.97 5.76 2jtdA20 GLN 117 HE22 -0.33 -0.08 -0.13 -0.04 7.69 7.11 2jtdA20 LYS 118 H -0.12 0.32 -0.10 -0.55 8.42 7.97 2jtdA20 LYS 118 HA -0.17 0.45 0.53 -0.75 4.32 4.38 2jtdA20 LYS 118 HB2 -0.07 0.01 0.09 -0.04 1.87 1.87 2jtdA20 LYS 118 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 2jtdA20 LYS 118 HG2 -0.07 -0.02 -0.03 -0.04 1.46 1.30 2jtdA20 LYS 118 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.40 2jtdA20 LYS 118 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 2jtdA20 LYS 118 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 2jtdA20 LYS 118 HE2 0.04 -0.07 0.06 -0.04 2.99 2.98 2jtdA20 LYS 118 HE3 0.01 -0.06 0.14 -0.04 2.99 3.04 2jtdA20 GLU 119 H -0.17 0.30 -0.19 -0.55 8.60 7.99 2jtdA20 GLU 119 HA -0.35 0.11 0.62 -0.75 4.29 3.92 2jtdA20 GLU 119 HB2 -0.08 0.07 0.02 -0.04 2.09 2.06 2jtdA20 GLU 119 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 2jtdA20 GLU 119 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 2jtdA20 GLU 119 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.23 2jtdA20 ALA 120 H -0.25 0.27 -0.40 -0.55 8.40 7.47 2jtdA20 ALA 120 HA -0.15 0.10 0.92 -0.75 4.34 4.46 2jtdA20 ALA 120 HB3 -0.09 -0.03 0.19 -0.04 1.41 1.44 2jtdA20 GLU 121 H -0.22 0.48 0.17 -0.55 8.60 8.49 2jtdA20 GLU 121 HA -0.11 0.09 0.98 -0.75 4.29 4.50 2jtdA20 GLU 121 HB2 -0.08 -0.10 0.35 -0.04 2.09 2.21 2jtdA20 GLU 121 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2jtdA20 GLU 121 HG2 -0.04 0.31 0.10 -0.04 2.34 2.66 2jtdA20 GLU 121 HG3 -0.02 -0.20 0.21 -0.04 2.34 2.29 2jtdA20 PHE 122 H 0.10 0.11 0.04 -0.55 8.34 8.04 2jtdA20 PHE 122 HA -0.01 0.30 0.53 -0.75 4.62 4.69 2jtdA20 PHE 122 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.17 2jtdA20 PHE 122 HB3 -0.00 -0.02 0.08 -0.04 3.06 3.07 2jtdA20 PHE 122 HD2 -0.00 -0.05 0.01 -0.04 7.28 7.19 2jtdA20 PHE 122 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.29 2jtdA20 PHE 122 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27