============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 19 1.000 -10.513 -6.419 -3.160 -99.200 -91.000 HIS 29 0.900 -2.510 5.498 8.176 -99.200 -91.000 PHE 46 1.000 0.665 -7.704 -0.149 -99.200 -91.000 TRP 65 1.040 -6.150 -2.454 8.134 -99.200 -91.000 TRP6 65 1.020 -4.368 -1.105 8.845 -99.200 -91.000 TYR 74 0.840 -7.789 -0.238 -5.560 -99.200 -91.000 TYR 76 0.840 -10.499 -6.923 1.954 -99.200 -91.000 TYR 86 0.840 1.256 2.363 12.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gtoA12 GLU 1 HA 0.00 -0.27 0.21 -0.75 4.29 3.47 2gtoA12 GLU 1 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2gtoA12 GLU 1 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 2gtoA12 GLU 1 HG2 0.00 0.06 -0.01 -0.04 2.34 2.35 2gtoA12 GLU 1 HG3 0.00 -0.07 -0.09 -0.04 2.34 2.15 2gtoA12 LYS 2 H 0.00 -0.08 0.17 -0.55 8.42 7.95 2gtoA12 LYS 2 HA 0.00 0.25 0.83 -0.75 4.32 4.65 2gtoA12 LYS 2 HB2 0.00 0.06 0.03 -0.04 1.87 1.92 2gtoA12 LYS 2 HB3 0.00 -0.09 0.11 -0.04 1.79 1.77 2gtoA12 LYS 2 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 2gtoA12 LYS 2 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2gtoA12 LYS 2 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2gtoA12 LYS 2 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2gtoA12 LYS 2 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 2gtoA12 LYS 2 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2gtoA12 LYS 3 H 0.00 -0.06 0.20 -0.55 8.42 8.00 2gtoA12 LYS 3 HA 0.00 0.21 0.54 -0.75 4.32 4.32 2gtoA12 LYS 3 HB2 0.00 0.07 -0.13 -0.04 1.87 1.77 2gtoA12 LYS 3 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2gtoA12 LYS 3 HG2 0.00 -0.01 0.17 -0.04 1.46 1.59 2gtoA12 LYS 3 HG3 0.00 0.04 0.11 -0.04 1.46 1.58 2gtoA12 LYS 3 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2gtoA12 LYS 3 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2gtoA12 LYS 3 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2gtoA12 LYS 3 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2gtoA12 GLU 4 H 0.00 0.02 -0.00 -0.55 8.60 8.07 2gtoA12 GLU 4 HA 0.00 0.23 0.57 -0.75 4.29 4.34 2gtoA12 GLU 4 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 2gtoA12 GLU 4 HB3 0.00 -0.18 0.27 -0.04 1.99 2.04 2gtoA12 GLU 4 HG2 0.00 0.10 0.06 -0.04 2.34 2.45 2gtoA12 GLU 4 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 2gtoA12 GLN 5 H 0.00 0.14 0.17 -0.55 8.47 8.24 2gtoA12 GLN 5 HA 0.00 0.06 0.32 -0.75 4.36 3.98 2gtoA12 GLN 5 HB2 0.00 -0.04 -0.07 -0.04 2.15 2.00 2gtoA12 GLN 5 HB3 0.00 0.23 0.23 -0.04 2.02 2.43 2gtoA12 GLN 5 HG2 0.00 -0.01 0.15 -0.04 2.40 2.50 2gtoA12 GLN 5 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2gtoA12 GLN 5 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2gtoA12 GLN 5 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2gtoA12 LYS 6 H 0.00 -0.11 -0.02 -0.55 8.42 7.74 2gtoA12 LYS 6 HA 0.00 0.11 0.41 -0.75 4.32 4.09 2gtoA12 LYS 6 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 2gtoA12 LYS 6 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 2gtoA12 LYS 6 HG2 0.00 0.12 0.02 -0.04 1.46 1.56 2gtoA12 LYS 6 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 2gtoA12 LYS 6 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2gtoA12 LYS 6 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2gtoA12 LYS 6 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2gtoA12 LYS 6 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2gtoA12 GLU 7 H 0.00 0.10 0.15 -0.55 8.60 8.31 2gtoA12 GLU 7 HA 0.01 0.08 0.43 -0.75 4.29 4.05 2gtoA12 GLU 7 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 2gtoA12 GLU 7 HB3 0.01 -0.13 0.10 -0.04 1.99 1.93 2gtoA12 GLU 7 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2gtoA12 GLU 7 HG3 0.01 0.06 0.09 -0.04 2.34 2.45 2gtoA12 LYS 8 H 0.01 0.17 0.15 -0.55 8.42 8.20 2gtoA12 LYS 8 HA 0.01 0.25 0.61 -0.75 4.32 4.43 2gtoA12 LYS 8 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 2gtoA12 LYS 8 HB3 0.01 0.00 0.17 -0.04 1.79 1.92 2gtoA12 LYS 8 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2gtoA12 LYS 8 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 2gtoA12 LYS 8 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2gtoA12 LYS 8 HD3 0.00 0.11 -0.32 -0.04 1.68 1.43 2gtoA12 LYS 8 HE2 0.00 0.17 -0.07 -0.04 2.99 3.05 2gtoA12 LYS 8 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.89 2gtoA12 GLU 9 H 0.01 0.04 -0.57 -0.55 8.60 7.53 2gtoA12 GLU 9 HA 0.02 0.03 0.55 -0.75 4.29 4.14 2gtoA12 GLU 9 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2gtoA12 GLU 9 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 2gtoA12 GLU 9 HG2 0.02 -0.12 0.06 -0.04 2.34 2.25 2gtoA12 GLU 9 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 2gtoA12 LYS 10 H 0.01 0.29 0.36 -0.55 8.42 8.53 2gtoA12 LYS 10 HA 0.00 0.26 0.83 -0.75 4.32 4.65 2gtoA12 LYS 10 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 2gtoA12 LYS 10 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2gtoA12 LYS 10 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 2gtoA12 LYS 10 HG3 0.00 0.08 -0.28 -0.04 1.46 1.22 2gtoA12 LYS 10 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2gtoA12 LYS 10 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2gtoA12 LYS 10 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2gtoA12 LYS 10 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2gtoA12 LYS 11 H 0.02 0.11 0.25 -0.55 8.42 8.24 2gtoA12 LYS 11 HA 0.01 0.11 0.41 -0.75 4.32 4.09 2gtoA12 LYS 11 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 2gtoA12 LYS 11 HB3 0.04 0.06 0.12 -0.04 1.79 1.98 2gtoA12 LYS 11 HG2 0.02 -0.04 0.15 -0.04 1.46 1.55 2gtoA12 LYS 11 HG3 0.03 0.08 0.08 -0.04 1.46 1.60 2gtoA12 LYS 11 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 2gtoA12 LYS 11 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 2gtoA12 LYS 11 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 2gtoA12 LYS 11 HE3 0.01 0.04 0.04 -0.04 2.99 3.03 2gtoA12 GLU 12 H 0.03 0.06 -0.40 -0.55 8.60 7.74 2gtoA12 GLU 12 HA 0.02 0.18 0.72 -0.75 4.29 4.45 2gtoA12 GLU 12 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2gtoA12 GLU 12 HB3 0.13 0.14 0.07 -0.04 1.99 2.28 2gtoA12 GLU 12 HG2 0.06 0.08 -0.02 -0.04 2.34 2.41 2gtoA12 GLU 12 HG3 0.05 -0.13 -0.01 -0.04 2.34 2.20 2gtoA12 GLN 13 H -0.01 0.23 -0.36 -0.55 8.47 7.79 2gtoA12 GLN 13 HA -0.04 0.17 0.73 -0.75 4.36 4.47 2gtoA12 GLN 13 HB2 -0.01 0.02 0.06 -0.04 2.15 2.17 2gtoA12 GLN 13 HB3 -0.02 0.13 0.09 -0.04 2.02 2.19 2gtoA12 GLN 13 HG2 -0.02 -0.03 -0.09 -0.04 2.40 2.22 2gtoA12 GLN 13 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 2gtoA12 GLN 13 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2gtoA12 GLN 13 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2gtoA12 GLU 14 H -0.02 0.27 -0.16 -0.55 8.60 8.14 2gtoA12 GLU 14 HA -0.05 0.08 0.37 -0.75 4.29 3.94 2gtoA12 GLU 14 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 2gtoA12 GLU 14 HB3 -0.02 0.17 0.24 -0.04 1.99 2.34 2gtoA12 GLU 14 HG2 -0.05 -0.00 0.05 -0.04 2.34 2.30 2gtoA12 GLU 14 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 2gtoA12 ILE 15 H -0.03 0.55 -0.08 -0.55 8.25 8.15 2gtoA12 ILE 15 HA -0.15 0.04 0.36 -0.75 4.18 3.68 2gtoA12 ILE 15 HB 0.32 -0.01 0.04 -0.04 1.89 2.20 2gtoA12 ILE 15 HG12 -0.10 -0.04 0.10 -0.04 1.49 1.41 2gtoA12 ILE 15 HG13 -0.11 0.01 0.07 -0.04 1.21 1.14 2gtoA12 ILE 15 HG23 0.21 0.05 0.11 -0.04 0.93 1.26 2gtoA12 ILE 15 HD13 -0.74 0.00 -0.20 -0.04 0.88 -0.10 2gtoA12 LYS 16 H -0.07 0.22 -0.83 -0.55 8.42 7.18 2gtoA12 LYS 16 HA -0.06 0.04 0.28 -0.75 4.32 3.84 2gtoA12 LYS 16 HB2 -0.06 0.18 0.09 -0.04 1.87 2.04 2gtoA12 LYS 16 HB3 -0.05 -0.09 -0.08 -0.04 1.79 1.53 2gtoA12 LYS 16 HG2 -0.12 0.10 -0.19 -0.04 1.46 1.21 2gtoA12 LYS 16 HG3 -0.16 0.14 0.02 -0.04 1.46 1.41 2gtoA12 LYS 16 HD2 -0.06 -0.06 0.04 -0.04 1.69 1.57 2gtoA12 LYS 16 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.51 2gtoA12 LYS 16 HE2 -0.09 0.06 -0.01 -0.04 2.99 2.91 2gtoA12 LYS 16 HE3 -0.11 0.04 -0.02 -0.04 2.99 2.86 2gtoA12 LYS 17 H -0.06 0.32 -0.41 -0.55 8.42 7.72 2gtoA12 LYS 17 HA -0.03 0.14 0.92 -0.75 4.32 4.60 2gtoA12 LYS 17 HB2 -0.06 0.09 0.18 -0.04 1.87 2.04 2gtoA12 LYS 17 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 2gtoA12 LYS 17 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 2gtoA12 LYS 17 HG3 -0.03 0.08 -0.09 -0.04 1.46 1.37 2gtoA12 LYS 17 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 2gtoA12 LYS 17 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2gtoA12 LYS 17 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2gtoA12 LYS 17 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2gtoA12 LYS 18 H -0.15 0.64 0.13 -0.55 8.42 8.49 2gtoA12 LYS 18 HA -0.19 0.03 0.32 -0.75 4.32 3.72 2gtoA12 LYS 18 HB2 -0.29 0.01 0.05 -0.04 1.87 1.60 2gtoA12 LYS 18 HB3 -0.66 -0.05 0.15 -0.04 1.79 1.19 2gtoA12 LYS 18 HG2 -0.99 0.01 -0.20 -0.04 1.46 0.24 2gtoA12 LYS 18 HG3 -0.34 -0.02 0.01 -0.04 1.46 1.06 2gtoA12 LYS 18 HD2 -0.29 -0.04 -0.03 -0.04 1.69 1.28 2gtoA12 LYS 18 HD3 -0.94 -0.01 -0.04 -0.04 1.68 0.64 2gtoA12 LYS 18 HE2 -0.07 0.04 0.02 -0.04 2.99 2.94 2gtoA12 LYS 18 HE3 -0.32 -0.08 0.04 -0.04 2.99 2.59 2gtoA12 PHE 19 H -0.16 0.55 -0.11 -0.55 8.34 8.07 2gtoA12 PHE 19 HA 0.07 0.12 0.59 -0.75 4.62 4.65 2gtoA12 PHE 19 HB2 -0.13 0.09 -0.12 -0.04 3.15 2.95 2gtoA12 PHE 19 HB3 -0.19 -0.03 -0.01 -0.04 3.06 2.78 2gtoA12 PHE 19 HD2 -0.20 0.06 -0.05 -0.04 7.28 7.05 2gtoA12 PHE 19 HE2 -0.01 0.10 -0.02 -0.04 7.38 7.41 2gtoA12 PHE 19 HZ -0.02 0.12 -0.14 -0.04 7.32 7.24 2gtoA12 LYS 20 H 0.02 0.08 -0.93 -0.55 8.42 7.03 2gtoA12 LYS 20 HA 0.02 0.15 0.35 -0.75 4.32 4.08 2gtoA12 LYS 20 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 2gtoA12 LYS 20 HB3 0.07 0.12 0.25 -0.04 1.79 2.19 2gtoA12 LYS 20 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2gtoA12 LYS 20 HG3 0.02 -0.02 0.07 -0.04 1.46 1.48 2gtoA12 LYS 20 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2gtoA12 LYS 20 HD3 0.04 -0.00 0.05 -0.04 1.68 1.73 2gtoA12 LYS 20 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2gtoA12 LYS 20 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2gtoA12 LEU 21 H 0.00 0.56 0.15 -0.55 8.37 8.54 2gtoA12 LEU 21 HA -0.00 0.27 0.75 -0.75 4.35 4.62 2gtoA12 LEU 21 HB2 0.01 -0.01 -0.28 -0.04 1.64 1.32 2gtoA12 LEU 21 HB3 -0.11 -0.08 -0.10 -0.04 1.64 1.31 2gtoA12 LEU 21 HG -0.08 0.05 0.01 -0.04 1.64 1.58 2gtoA12 LEU 21 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.78 2gtoA12 LEU 21 HD23 -0.30 -0.03 -0.12 -0.04 0.89 0.41 2gtoA12 THR 22 H -0.01 0.12 -0.04 -0.55 8.28 7.80 2gtoA12 THR 22 HA -0.03 -0.03 0.46 -0.75 4.39 4.04 2gtoA12 THR 22 HB -0.01 -0.01 -0.01 -0.04 4.32 4.25 2gtoA12 THR 22 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2gtoA12 GLY 23 H -0.02 0.13 0.26 -0.55 8.43 8.25 2gtoA12 GLY 23 HA2 -0.01 -0.07 0.28 -0.51 4.01 3.70 2gtoA12 GLY 23 HA3 -0.01 0.25 0.84 -0.51 4.01 4.58 2gtoA12 PRO 24 HA -0.01 -0.05 0.56 -0.51 4.44 4.43 2gtoA12 PRO 24 HB2 -0.02 0.06 -0.09 -0.04 2.28 2.19 2gtoA12 PRO 24 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2gtoA12 PRO 24 HG2 -0.01 0.08 0.07 -0.04 2.03 2.12 2gtoA12 PRO 24 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2gtoA12 PRO 24 HD2 -0.01 0.17 0.22 -0.04 3.68 4.02 2gtoA12 PRO 24 HD3 -0.01 0.07 0.16 -0.04 3.65 3.82 2gtoA12 ILE 25 H -0.01 -0.04 0.13 -0.55 8.25 7.79 2gtoA12 ILE 25 HA -0.02 0.35 1.15 -0.75 4.18 4.91 2gtoA12 ILE 25 HB -0.02 0.20 -0.10 -0.04 1.89 1.93 2gtoA12 ILE 25 HG12 0.05 0.04 -0.07 -0.04 1.49 1.46 2gtoA12 ILE 25 HG13 0.08 -0.04 -0.05 -0.04 1.21 1.15 2gtoA12 ILE 25 HG23 0.01 -0.03 0.09 -0.04 0.93 0.96 2gtoA12 ILE 25 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 2gtoA12 GLN 26 H 0.00 -0.02 0.10 -0.55 8.47 8.01 2gtoA12 GLN 26 HA -0.02 -0.05 0.36 -0.75 4.36 3.90 2gtoA12 GLN 26 HB2 -0.05 0.30 -0.03 -0.04 2.15 2.34 2gtoA12 GLN 26 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 2gtoA12 GLN 26 HG2 -0.02 -0.16 -0.38 -0.04 2.40 1.80 2gtoA12 GLN 26 HG3 -0.03 0.05 -0.14 -0.04 2.39 2.23 2gtoA12 GLN 26 HE21 -0.01 -0.13 0.04 -0.04 6.97 6.82 2gtoA12 GLN 26 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2gtoA12 VAL 27 H -0.05 0.14 0.13 -0.55 8.24 7.92 2gtoA12 VAL 27 HA -0.06 0.19 0.83 -0.75 4.13 4.33 2gtoA12 VAL 27 HB -0.05 0.01 0.05 -0.04 2.12 2.09 2gtoA12 VAL 27 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 2gtoA12 VAL 27 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2gtoA12 ILE 28 H -0.14 0.50 0.37 -0.55 8.25 8.43 2gtoA12 ILE 28 HA -0.25 0.19 1.03 -0.75 4.18 4.40 2gtoA12 ILE 28 HB -0.33 0.03 0.03 -0.04 1.89 1.57 2gtoA12 ILE 28 HG12 -0.17 0.04 -0.08 -0.04 1.49 1.23 2gtoA12 ILE 28 HG13 -0.24 0.01 0.05 -0.04 1.21 0.99 2gtoA12 ILE 28 HG23 -0.71 -0.03 -0.12 -0.04 0.93 0.02 2gtoA12 ILE 28 HD13 -0.17 -0.00 -0.05 -0.04 0.88 0.62 2gtoA12 HIS 29 H -0.13 0.45 0.28 -0.55 8.41 8.46 2gtoA12 HIS 29 HA -0.08 0.17 0.67 -0.75 4.63 4.63 2gtoA12 HIS 29 HB2 -0.12 -0.11 -0.16 -0.04 3.26 2.84 2gtoA12 HIS 29 HB3 -0.12 0.05 0.07 -0.04 3.20 3.15 2gtoA12 HIS 29 HD2 -0.28 -0.07 -0.17 -0.04 6.97 6.41 2gtoA12 HIS 29 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2gtoA12 LEU 30 H 0.04 0.23 0.20 -0.55 8.37 8.29 2gtoA12 LEU 30 HA -0.01 0.11 1.10 -0.75 4.35 4.80 2gtoA12 LEU 30 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.65 2gtoA12 LEU 30 HB3 -0.02 -0.07 0.20 -0.04 1.64 1.72 2gtoA12 LEU 30 HG -0.03 0.24 -0.05 -0.04 1.64 1.76 2gtoA12 LEU 30 HD13 -0.03 -0.03 0.08 -0.04 0.93 0.91 2gtoA12 LEU 30 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2gtoA12 ALA 31 H -0.02 0.24 0.36 -0.55 8.40 8.44 2gtoA12 ALA 31 HA -0.03 0.27 0.78 -0.75 4.34 4.61 2gtoA12 ALA 31 HB3 0.01 -0.05 -0.21 -0.04 1.41 1.11 2gtoA12 LYS 32 H -0.09 0.12 -0.17 -0.55 8.42 7.73 2gtoA12 LYS 32 HA -0.11 0.04 0.45 -0.75 4.32 3.94 2gtoA12 LYS 32 HB2 -0.06 0.04 0.05 -0.04 1.87 1.86 2gtoA12 LYS 32 HB3 -0.05 0.10 0.04 -0.04 1.79 1.83 2gtoA12 LYS 32 HG2 -0.04 0.19 0.06 -0.04 1.46 1.63 2gtoA12 LYS 32 HG3 -0.06 -0.06 0.07 -0.04 1.46 1.37 2gtoA12 LYS 32 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2gtoA12 LYS 32 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2gtoA12 LYS 32 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.86 2gtoA12 LYS 32 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2gtoA12 ALA 33 H -0.26 0.38 0.17 -0.55 8.40 8.14 2gtoA12 ALA 33 HA -0.39 0.08 0.76 -0.75 4.34 4.04 2gtoA12 ALA 33 HB3 -1.08 -0.02 0.08 -0.04 1.41 0.35 2gtoA12 CYS 34 H -0.13 0.83 0.44 -0.55 8.50 9.09 2gtoA12 CYS 34 HA -0.04 0.22 1.01 -0.75 4.58 5.01 2gtoA12 CYS 34 HB2 -0.04 0.03 -0.04 -0.04 2.97 2.88 2gtoA12 CYS 34 HB3 -0.03 0.03 -0.05 -0.04 2.97 2.87 2gtoA12 CYS 35 H 0.00 0.09 0.17 -0.55 8.50 8.21 2gtoA12 CYS 35 HA 0.02 -0.01 0.32 -0.75 4.58 4.16 2gtoA12 CYS 35 HB2 0.03 0.24 -0.26 -0.04 2.97 2.93 2gtoA12 CYS 35 HB3 0.02 -0.02 0.03 -0.04 2.97 2.96 2gtoA12 ASP 36 H 0.03 0.09 0.11 -0.55 8.40 8.08 2gtoA12 ASP 36 HA 0.06 0.10 0.88 -0.75 4.63 4.92 2gtoA12 ASP 36 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 2gtoA12 ASP 36 HB3 0.03 0.08 0.02 -0.04 2.70 2.79 2gtoA12 VAL 37 H 0.09 0.25 0.15 -0.55 8.24 8.19 2gtoA12 VAL 37 HA 0.06 0.12 0.72 -0.75 4.13 4.28 2gtoA12 VAL 37 HB 0.12 -0.21 0.12 -0.04 2.12 2.10 2gtoA12 VAL 37 HG13 0.20 0.07 -0.06 -0.04 0.97 1.14 2gtoA12 VAL 37 HG23 0.20 0.02 -0.13 -0.04 0.95 0.99 2gtoA12 LYS 38 H 0.02 0.09 0.13 -0.55 8.42 8.11 2gtoA12 LYS 38 HA -0.00 0.17 0.55 -0.75 4.32 4.28 2gtoA12 LYS 38 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2gtoA12 LYS 38 HB3 0.00 0.06 0.12 -0.04 1.79 1.94 2gtoA12 LYS 38 HG2 0.01 -0.04 0.17 -0.04 1.46 1.55 2gtoA12 LYS 38 HG3 -0.01 -0.12 0.06 -0.04 1.46 1.35 2gtoA12 LYS 38 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 2gtoA12 LYS 38 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2gtoA12 LYS 38 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2gtoA12 LYS 38 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2gtoA12 GLY 39 H -0.06 -0.02 -0.07 -0.55 8.43 7.74 2gtoA12 GLY 39 HA2 -0.21 -0.07 0.04 -0.51 4.01 3.27 2gtoA12 GLY 39 HA3 -0.24 0.17 0.18 -0.51 4.01 3.60 2gtoA12 GLY 40 H -0.03 -0.11 -0.31 -0.55 8.43 7.44 2gtoA12 GLY 40 HA2 -0.01 0.21 0.16 -0.51 4.01 3.85 2gtoA12 GLY 40 HA3 -0.00 -0.11 0.29 -0.51 4.01 3.68 2gtoA12 LYS 41 H 0.02 0.04 0.11 -0.55 8.42 8.04 2gtoA12 LYS 41 HA 0.02 0.17 0.33 -0.75 4.32 4.08 2gtoA12 LYS 41 HB2 0.03 -0.09 0.14 -0.04 1.87 1.91 2gtoA12 LYS 41 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 2gtoA12 LYS 41 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2gtoA12 LYS 41 HG3 0.01 -0.09 0.08 -0.04 1.46 1.43 2gtoA12 LYS 41 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 2gtoA12 LYS 41 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2gtoA12 LYS 41 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2gtoA12 LYS 41 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2gtoA12 ASN 42 H 0.10 0.01 0.05 -0.55 8.53 8.14 2gtoA12 ASN 42 HA 0.17 0.34 0.92 -0.75 4.76 5.43 2gtoA12 ASN 42 HB2 0.52 0.02 0.08 -0.04 2.88 3.47 2gtoA12 ASN 42 HB3 0.14 0.06 -0.04 -0.04 2.79 2.90 2gtoA12 ASN 42 HD21 0.13 0.07 -0.04 -0.04 7.03 7.15 2gtoA12 ASN 42 HD22 0.07 0.01 -0.04 -0.04 7.74 7.74 2gtoA12 GLU 43 H 0.10 -0.02 -0.49 -0.55 8.60 7.64 2gtoA12 GLU 43 HA 0.16 0.15 0.65 -0.75 4.29 4.49 2gtoA12 GLU 43 HB2 -0.02 -0.16 -0.33 -0.04 2.09 1.53 2gtoA12 GLU 43 HB3 -0.04 0.12 0.00 -0.04 1.99 2.03 2gtoA12 GLU 43 HG2 0.09 0.11 -0.19 -0.04 2.34 2.31 2gtoA12 GLU 43 HG3 0.08 -0.17 -0.10 -0.04 2.34 2.11 2gtoA12 LEU 44 H -0.10 0.66 0.04 -0.55 8.37 8.43 2gtoA12 LEU 44 HA -0.06 0.12 0.28 -0.75 4.35 3.94 2gtoA12 LEU 44 HB2 -0.01 0.05 -0.19 -0.04 1.64 1.45 2gtoA12 LEU 44 HB3 -0.43 -0.07 -0.26 -0.04 1.64 0.84 2gtoA12 LEU 44 HG 0.03 0.05 -0.63 -0.04 1.64 1.05 2gtoA12 LEU 44 HD13 0.22 -0.01 -0.31 -0.04 0.93 0.78 2gtoA12 LEU 44 HD23 0.07 0.00 -0.31 -0.04 0.89 0.62 2gtoA12 SER 45 H -0.09 0.16 0.06 -0.55 8.46 8.05 2gtoA12 SER 45 HA -0.22 0.20 0.83 -0.75 4.49 4.54 2gtoA12 SER 45 HB2 -0.02 -0.12 0.24 -0.04 3.95 4.01 2gtoA12 SER 45 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 2gtoA12 PHE 46 H -0.53 0.42 -0.01 -0.55 8.34 7.67 2gtoA12 PHE 46 HA 0.01 0.16 0.80 -0.75 4.62 4.84 2gtoA12 PHE 46 HB2 0.00 -0.15 0.10 -0.04 3.15 3.07 2gtoA12 PHE 46 HB3 0.00 -0.03 -0.16 -0.04 3.06 2.83 2gtoA12 PHE 46 HD2 0.01 -0.01 -0.36 -0.04 7.28 6.88 2gtoA12 PHE 46 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.24 2gtoA12 PHE 46 HZ 0.02 -0.14 -0.01 -0.04 7.32 7.15 2gtoA12 LYS 47 H 0.21 0.06 0.12 -0.55 8.42 8.25 2gtoA12 LYS 47 HA 0.14 0.37 0.92 -0.75 4.32 5.00 2gtoA12 LYS 47 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.82 2gtoA12 LYS 47 HB3 0.05 -0.13 0.08 -0.04 1.79 1.75 2gtoA12 LYS 47 HG2 0.06 0.12 -0.13 -0.04 1.46 1.47 2gtoA12 LYS 47 HG3 0.08 -0.02 -0.41 -0.04 1.46 1.08 2gtoA12 LYS 47 HD2 0.04 0.06 -0.08 -0.04 1.69 1.67 2gtoA12 LYS 47 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2gtoA12 LYS 47 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.86 2gtoA12 LYS 47 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 2gtoA12 GLN 48 H 0.04 0.17 0.06 -0.55 8.47 8.20 2gtoA12 GLN 48 HA -0.00 0.02 -0.02 -0.75 4.36 3.60 2gtoA12 GLN 48 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.10 2gtoA12 GLN 48 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2gtoA12 GLN 48 HG2 -0.00 0.09 -0.11 -0.04 2.40 2.34 2gtoA12 GLN 48 HG3 -0.00 -0.11 0.24 -0.04 2.39 2.48 2gtoA12 GLN 48 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2gtoA12 GLN 48 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2gtoA12 GLY 49 H -0.00 -0.08 -0.57 -0.55 8.43 7.23 2gtoA12 GLY 49 HA2 -0.03 0.31 0.90 -0.51 4.01 4.68 2gtoA12 GLY 49 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 2gtoA12 GLU 50 H -0.05 0.39 -0.12 -0.55 8.60 8.27 2gtoA12 GLU 50 HA -0.01 0.09 0.64 -0.75 4.29 4.25 2gtoA12 GLU 50 HB2 -0.02 0.21 0.19 -0.04 2.09 2.43 2gtoA12 GLU 50 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 2gtoA12 GLU 50 HG2 0.04 -0.06 -0.05 -0.04 2.34 2.23 2gtoA12 GLU 50 HG3 0.11 -0.01 0.09 -0.04 2.34 2.48 2gtoA12 GLN 51 H -0.03 0.14 0.20 -0.55 8.47 8.23 2gtoA12 GLN 51 HA -0.06 0.21 0.68 -0.75 4.36 4.44 2gtoA12 GLN 51 HB2 -0.03 -0.10 0.29 -0.04 2.15 2.27 2gtoA12 GLN 51 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 2gtoA12 GLN 51 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 2gtoA12 GLN 51 HG3 -0.03 0.07 0.11 -0.04 2.39 2.50 2gtoA12 GLN 51 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 2gtoA12 GLN 51 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.65 2gtoA12 ILE 52 H -0.09 0.33 0.24 -0.55 8.25 8.18 2gtoA12 ILE 52 HA -0.06 0.31 0.97 -0.75 4.18 4.66 2gtoA12 ILE 52 HB -0.02 -0.01 -0.13 -0.04 1.89 1.69 2gtoA12 ILE 52 HG12 -0.19 -0.01 -0.11 -0.04 1.49 1.14 2gtoA12 ILE 52 HG13 -0.08 -0.06 -0.43 -0.04 1.21 0.60 2gtoA12 ILE 52 HG23 0.00 -0.03 -0.35 -0.04 0.93 0.51 2gtoA12 ILE 52 HD13 -0.33 -0.00 -0.21 -0.04 0.88 0.29 2gtoA12 GLU 53 H -0.07 0.64 0.33 -0.55 8.60 8.96 2gtoA12 GLU 53 HA -0.03 -0.15 0.97 -0.75 4.29 4.34 2gtoA12 GLU 53 HB2 -0.05 0.12 0.08 -0.04 2.09 2.20 2gtoA12 GLU 53 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 2gtoA12 GLU 53 HG2 -0.07 -0.01 -0.11 -0.04 2.34 2.11 2gtoA12 GLU 53 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.21 2gtoA12 ILE 54 H -0.00 0.40 0.21 -0.55 8.25 8.31 2gtoA12 ILE 54 HA -0.02 0.20 1.28 -0.75 4.18 4.89 2gtoA12 ILE 54 HB 0.05 0.12 -0.16 -0.04 1.89 1.85 2gtoA12 ILE 54 HG12 -0.22 0.03 -0.39 -0.04 1.49 0.87 2gtoA12 ILE 54 HG13 -0.01 0.02 -0.22 -0.04 1.21 0.95 2gtoA12 ILE 54 HG23 0.23 -0.03 -0.29 -0.04 0.93 0.81 2gtoA12 ILE 54 HD13 0.10 0.05 -0.17 -0.04 0.88 0.82 2gtoA12 ILE 55 H -0.05 0.82 0.42 -0.55 8.25 8.88 2gtoA12 ILE 55 HA -0.10 0.04 0.92 -0.75 4.18 4.28 2gtoA12 ILE 55 HB -0.01 -0.06 0.15 -0.04 1.89 1.93 2gtoA12 ILE 55 HG12 0.11 -0.05 -0.13 -0.04 1.49 1.38 2gtoA12 ILE 55 HG13 -0.02 0.09 -0.09 -0.04 1.21 1.15 2gtoA12 ILE 55 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.78 2gtoA12 ILE 55 HD13 -0.05 -0.06 -0.22 -0.04 0.88 0.51 2gtoA12 ARG 56 H -0.07 0.25 0.32 -0.55 8.46 8.41 2gtoA12 ARG 56 HA -0.12 0.21 0.71 -0.75 4.34 4.38 2gtoA12 ARG 56 HB2 -0.02 0.13 0.06 -0.04 1.90 2.03 2gtoA12 ARG 56 HB3 0.01 -0.15 0.24 -0.04 1.80 1.87 2gtoA12 ARG 56 HG2 0.10 -0.08 -0.33 -0.04 1.67 1.31 2gtoA12 ARG 56 HG3 0.01 0.06 -0.08 -0.04 1.67 1.62 2gtoA12 ARG 56 HD2 0.26 -0.05 -0.04 -0.04 3.22 3.35 2gtoA12 ARG 56 HD3 0.18 -0.02 -0.04 -0.04 3.22 3.30 2gtoA12 ILE 57 H -0.23 0.28 0.16 -0.55 8.25 7.91 2gtoA12 ILE 57 HA -1.41 0.09 0.84 -0.75 4.18 2.95 2gtoA12 ILE 57 HB -0.28 0.01 0.20 -0.04 1.89 1.79 2gtoA12 ILE 57 HG12 -0.48 0.12 -0.12 -0.04 1.49 0.97 2gtoA12 ILE 57 HG13 -0.45 0.02 -0.05 -0.04 1.21 0.68 2gtoA12 ILE 57 HG23 -0.33 -0.01 -0.10 -0.04 0.93 0.45 2gtoA12 ILE 57 HD13 -1.38 0.00 -0.26 -0.04 0.88 -0.79 2gtoA12 THR 58 H 0.28 0.30 0.08 -0.55 8.28 8.40 2gtoA12 THR 58 HA 0.12 0.12 0.90 -0.75 4.39 4.78 2gtoA12 THR 58 HB 0.11 -0.06 -0.01 -0.04 4.32 4.32 2gtoA12 THR 58 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.16 2gtoA12 ASP 59 H 0.12 0.03 0.16 -0.55 8.40 8.16 2gtoA12 ASP 59 HA 0.11 0.22 0.81 -0.75 4.63 5.01 2gtoA12 ASP 59 HB2 0.08 -0.04 0.07 -0.04 2.71 2.79 2gtoA12 ASP 59 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 2gtoA12 ASN 60 H 0.06 -0.05 0.15 -0.55 8.53 8.14 2gtoA12 ASN 60 HA 0.02 0.17 0.61 -0.75 4.76 4.81 2gtoA12 ASN 60 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 2gtoA12 ASN 60 HB3 0.03 0.04 0.18 -0.04 2.79 3.00 2gtoA12 ASN 60 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2gtoA12 ASN 60 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.69 2gtoA12 PRO 61 HA -0.01 0.05 0.39 -0.51 4.44 4.36 2gtoA12 PRO 61 HB2 0.05 0.04 0.13 -0.04 2.28 2.47 2gtoA12 PRO 61 HB3 0.06 0.11 0.09 -0.04 2.02 2.24 2gtoA12 PRO 61 HG2 0.07 0.10 0.09 -0.04 2.03 2.24 2gtoA12 PRO 61 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 2gtoA12 PRO 61 HD2 0.06 -0.02 0.12 -0.04 3.68 3.80 2gtoA12 PRO 61 HD3 0.04 0.08 0.21 -0.04 3.65 3.95 2gtoA12 GLU 62 H -0.06 0.22 0.26 -0.55 8.60 8.47 2gtoA12 GLU 62 HA -0.11 0.01 0.31 -0.75 4.29 3.76 2gtoA12 GLU 62 HB2 -0.77 0.19 -0.28 -0.04 2.09 1.19 2gtoA12 GLU 62 HB3 -0.33 -0.06 -0.03 -0.04 1.99 1.53 2gtoA12 GLU 62 HG2 -0.18 -0.02 -0.19 -0.04 2.34 1.90 2gtoA12 GLU 62 HG3 -0.33 0.01 -0.12 -0.04 2.34 1.86 2gtoA12 GLY 63 H -0.06 0.14 -1.45 -0.55 8.43 6.51 2gtoA12 GLY 63 HA2 0.00 0.26 0.17 -0.51 4.01 3.94 2gtoA12 GLY 63 HA3 -0.03 -0.02 0.52 -0.51 4.01 3.97 2gtoA12 LYS 64 H -0.06 0.36 -0.15 -0.55 8.42 8.02 2gtoA12 LYS 64 HA 0.02 0.12 0.88 -0.75 4.32 4.59 2gtoA12 LYS 64 HB2 -0.28 -0.00 -0.19 -0.04 1.87 1.36 2gtoA12 LYS 64 HB3 0.18 -0.10 -0.05 -0.04 1.79 1.78 2gtoA12 LYS 64 HG2 -0.10 0.28 -0.67 -0.04 1.46 0.92 2gtoA12 LYS 64 HG3 -0.03 -0.12 -0.27 -0.04 1.46 1.00 2gtoA12 LYS 64 HD2 0.05 -0.21 -0.49 -0.04 1.69 0.99 2gtoA12 LYS 64 HD3 -0.01 0.19 -0.09 -0.04 1.68 1.73 2gtoA12 LYS 64 HE2 0.00 -0.09 -0.12 -0.04 2.99 2.74 2gtoA12 LYS 64 HE3 -0.00 -0.13 -0.04 -0.04 2.99 2.77 2gtoA12 TRP 65 H 0.29 0.62 0.35 -0.55 7.97 8.69 2gtoA12 TRP 65 HA 0.14 0.20 1.00 -0.75 4.62 5.21 2gtoA12 TRP 65 HB2 0.08 -0.05 0.06 -0.04 3.23 3.28 2gtoA12 TRP 65 HB3 0.06 0.04 -0.02 -0.04 3.23 3.27 2gtoA12 TRP 65 HD1 0.07 0.24 -0.19 -0.04 7.22 7.30 2gtoA12 TRP 65 HE1 0.05 0.03 -0.15 -0.04 10.20 10.09 2gtoA12 TRP 65 HE3 0.03 -0.05 -0.15 -0.04 7.59 7.38 2gtoA12 TRP 65 HZ2 0.09 0.01 -0.08 -0.04 7.44 7.42 2gtoA12 TRP 65 HZ3 -0.02 -0.03 -0.12 -0.04 7.13 6.92 2gtoA12 TRP 65 HH2 0.09 0.02 -0.08 -0.04 7.19 7.18 2gtoA12 LEU 66 H 0.17 0.53 0.30 -0.55 8.37 8.82 2gtoA12 LEU 66 HA -0.16 0.20 0.93 -0.75 4.35 4.57 2gtoA12 LEU 66 HB2 -0.34 0.07 -0.01 -0.04 1.64 1.33 2gtoA12 LEU 66 HB3 -0.08 -0.13 0.26 -0.04 1.64 1.65 2gtoA12 LEU 66 HG -0.39 0.08 -0.08 -0.04 1.64 1.22 2gtoA12 LEU 66 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 2gtoA12 LEU 66 HD23 -0.97 0.03 -0.11 -0.04 0.89 -0.20 2gtoA12 GLY 67 H -0.05 0.83 0.38 -0.55 8.43 9.04 2gtoA12 GLY 67 HA2 -0.02 0.17 0.96 -0.51 4.01 4.61 2gtoA12 GLY 67 HA3 0.05 -0.03 0.23 -0.51 4.01 3.76 2gtoA12 ARG 68 H -0.10 0.39 0.27 -0.55 8.46 8.47 2gtoA12 ARG 68 HA -0.23 0.26 0.63 -0.75 4.34 4.24 2gtoA12 ARG 68 HB2 -0.83 -0.04 -0.21 -0.04 1.90 0.77 2gtoA12 ARG 68 HB3 -1.23 0.04 -0.21 -0.04 1.80 0.36 2gtoA12 ARG 68 HG2 -0.27 0.11 -0.00 -0.04 1.67 1.47 2gtoA12 ARG 68 HG3 -0.26 0.02 -0.13 -0.04 1.67 1.26 2gtoA12 ARG 68 HD2 -0.48 -0.00 -0.12 -0.04 3.22 2.57 2gtoA12 ARG 68 HD3 -0.52 0.01 -0.15 -0.04 3.22 2.52 2gtoA12 THR 69 H -0.09 0.59 0.17 -0.55 8.28 8.41 2gtoA12 THR 69 HA -0.03 0.20 0.66 -0.75 4.39 4.48 2gtoA12 THR 69 HB 0.01 -0.11 0.19 -0.04 4.32 4.36 2gtoA12 THR 69 HG23 0.09 0.06 -0.05 -0.04 1.22 1.28 2gtoA12 ALA 70 H -0.02 0.24 0.27 -0.55 8.40 8.34 2gtoA12 ALA 70 HA -0.04 0.17 0.50 -0.75 4.34 4.21 2gtoA12 ALA 70 HB3 -0.02 0.03 0.17 -0.04 1.41 1.55 2gtoA12 ARG 71 H -0.01 -0.03 -0.25 -0.55 8.46 7.61 2gtoA12 ARG 71 HA 0.00 0.16 0.47 -0.75 4.34 4.21 2gtoA12 ARG 71 HB2 0.01 -0.09 0.00 -0.04 1.90 1.78 2gtoA12 ARG 71 HB3 0.02 0.06 0.04 -0.04 1.80 1.87 2gtoA12 ARG 71 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2gtoA12 ARG 71 HG3 0.01 -0.09 0.03 -0.04 1.67 1.57 2gtoA12 ARG 71 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2gtoA12 ARG 71 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2gtoA12 GLY 72 H -0.05 0.23 -0.63 -0.55 8.43 7.43 2gtoA12 GLY 72 HA2 -0.11 0.12 0.15 -0.51 4.01 3.66 2gtoA12 GLY 72 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2gtoA12 SER 73 H -0.03 -0.06 -0.10 -0.55 8.46 7.73 2gtoA12 SER 73 HA 0.14 0.17 0.82 -0.75 4.49 4.87 2gtoA12 SER 73 HB2 0.04 -0.10 0.10 -0.04 3.95 3.95 2gtoA12 SER 73 HB3 0.08 0.14 0.01 -0.04 3.93 4.12 2gtoA12 TYR 74 H 0.39 0.17 0.16 -0.55 8.29 8.46 2gtoA12 TYR 74 HA -0.07 0.22 0.91 -0.75 4.56 4.87 2gtoA12 TYR 74 HB2 0.12 -0.08 0.08 -0.04 3.06 3.15 2gtoA12 TYR 74 HB3 -0.35 0.07 0.03 -0.04 2.98 2.69 2gtoA12 TYR 74 HD2 -0.06 0.03 -0.05 -0.04 7.15 7.02 2gtoA12 TYR 74 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.74 2gtoA12 GLY 75 H -0.18 0.75 0.27 -0.55 8.43 8.72 2gtoA12 GLY 75 HA2 -0.14 0.18 0.31 -0.51 4.01 3.85 2gtoA12 GLY 75 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.60 2gtoA12 TYR 76 H 0.07 0.83 0.36 -0.55 8.29 8.99 2gtoA12 TYR 76 HA 0.00 0.31 0.82 -0.75 4.56 4.94 2gtoA12 TYR 76 HB2 0.11 0.02 -0.15 -0.04 3.06 2.99 2gtoA12 TYR 76 HB3 0.08 -0.03 -0.14 -0.04 2.98 2.84 2gtoA12 TYR 76 HD2 0.19 -0.00 -0.38 -0.04 7.15 6.92 2gtoA12 TYR 76 HE2 0.21 0.02 -0.14 -0.04 6.85 6.90 2gtoA12 ILE 77 H 0.32 0.73 0.40 -0.55 8.25 9.15 2gtoA12 ILE 77 HA 0.22 0.09 0.92 -0.75 4.18 4.65 2gtoA12 ILE 77 HB 0.26 -0.03 -0.03 -0.04 1.89 2.06 2gtoA12 ILE 77 HG12 0.73 0.01 -0.21 -0.04 1.49 1.97 2gtoA12 ILE 77 HG13 0.25 0.11 -0.37 -0.04 1.21 1.16 2gtoA12 ILE 77 HG23 0.26 0.10 -0.16 -0.04 0.93 1.09 2gtoA12 ILE 77 HD13 0.19 -0.03 -0.23 -0.04 0.88 0.76 2gtoA12 LYS 78 H 0.12 0.12 0.18 -0.55 8.42 8.27 2gtoA12 LYS 78 HA -0.04 0.29 0.91 -0.75 4.32 4.72 2gtoA12 LYS 78 HB2 0.03 -0.05 0.19 -0.04 1.87 2.00 2gtoA12 LYS 78 HB3 -0.04 -0.00 0.10 -0.04 1.79 1.80 2gtoA12 LYS 78 HG2 -0.01 0.16 0.10 -0.04 1.46 1.67 2gtoA12 LYS 78 HG3 0.02 -0.07 0.09 -0.04 1.46 1.47 2gtoA12 LYS 78 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 2gtoA12 LYS 78 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 2gtoA12 LYS 78 HE2 -0.01 0.09 0.04 -0.04 2.99 3.06 2gtoA12 LYS 78 HE3 0.00 -0.07 0.04 -0.04 2.99 2.92 2gtoA12 THR 79 H -0.24 0.31 0.19 -0.55 8.28 7.99 2gtoA12 THR 79 HA -0.44 0.08 0.16 -0.75 4.39 3.43 2gtoA12 THR 79 HB -0.73 0.04 0.11 -0.04 4.32 3.70 2gtoA12 THR 79 HG23 -1.38 0.02 0.03 -0.04 1.22 -0.15 2gtoA12 THR 80 H -0.10 -0.08 -0.79 -0.55 8.28 6.77 2gtoA12 THR 80 HA -0.07 0.28 0.78 -0.75 4.39 4.63 2gtoA12 THR 80 HB -0.07 0.01 -0.03 -0.04 4.32 4.19 2gtoA12 THR 80 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 2gtoA12 ALA 81 H -0.01 0.38 -0.10 -0.55 8.40 8.13 2gtoA12 ALA 81 HA 0.04 0.15 0.47 -0.75 4.34 4.25 2gtoA12 ALA 81 HB3 0.23 -0.02 0.15 -0.04 1.41 1.73 2gtoA12 VAL 82 H -0.04 0.15 -0.60 -0.55 8.24 7.20 2gtoA12 VAL 82 HA -0.13 0.24 0.94 -0.75 4.13 4.44 2gtoA12 VAL 82 HB -0.09 -0.20 -0.33 -0.04 2.12 1.46 2gtoA12 VAL 82 HG13 -0.27 -0.03 -0.35 -0.04 0.97 0.27 2gtoA12 VAL 82 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 2gtoA12 GLU 83 H -0.07 0.77 0.17 -0.55 8.60 8.92 2gtoA12 GLU 83 HA -0.00 0.17 0.90 -0.75 4.29 4.60 2gtoA12 GLU 83 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.20 2gtoA12 GLU 83 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2gtoA12 GLU 83 HG2 -0.04 0.05 -0.05 -0.04 2.34 2.27 2gtoA12 GLU 83 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.26 2gtoA12 ILE 84 H 0.01 0.28 0.01 -0.55 8.25 8.00 2gtoA12 ILE 84 HA -0.05 0.11 0.67 -0.75 4.18 4.16 2gtoA12 ILE 84 HB -0.09 0.01 0.07 -0.04 1.89 1.84 2gtoA12 ILE 84 HG12 0.03 0.04 -0.18 -0.04 1.49 1.34 2gtoA12 ILE 84 HG13 0.27 0.01 -0.08 -0.04 1.21 1.37 2gtoA12 ILE 84 HG23 -0.47 -0.01 -0.29 -0.04 0.93 0.11 2gtoA12 ILE 84 HD13 0.27 -0.01 -0.22 -0.04 0.88 0.88 2gtoA12 ASP 85 H -0.13 0.82 0.34 -0.55 8.40 8.88 2gtoA12 ASP 85 HA -0.05 0.02 0.79 -0.75 4.63 4.64 2gtoA12 ASP 85 HB2 -0.04 0.11 0.12 -0.04 2.71 2.86 2gtoA12 ASP 85 HB3 -0.07 0.00 0.33 -0.04 2.70 2.92 2gtoA12 TYR 86 H 0.05 0.25 0.27 -0.55 8.29 8.31 2gtoA12 TYR 86 HA -0.14 0.21 0.74 -0.75 4.56 4.62 2gtoA12 TYR 86 HB2 -0.03 0.02 0.10 -0.04 3.06 3.10 2gtoA12 TYR 86 HB3 -0.04 0.02 0.02 -0.04 2.98 2.94 2gtoA12 TYR 86 HD2 -0.05 0.04 0.01 -0.04 7.15 7.11 2gtoA12 TYR 86 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 2gtoA12 ASP 87 H 0.05 -0.01 0.10 -0.55 8.40 7.99 2gtoA12 ASP 87 HA 0.05 0.10 0.26 -0.75 4.63 4.28 2gtoA12 ASP 87 HB2 0.02 -0.08 0.15 -0.04 2.71 2.77 2gtoA12 ASP 87 HB3 0.02 0.41 0.09 -0.04 2.70 3.18 2gtoA12 SER 88 H 0.01 0.04 -0.24 -0.55 8.46 7.73 2gtoA12 SER 88 HA 0.02 0.14 -0.03 -0.75 4.49 3.86 2gtoA12 SER 88 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2gtoA12 SER 88 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.83 2gtoA12 LEU 89 H 0.03 0.17 -0.93 -0.55 8.37 7.10 2gtoA12 LEU 89 HA 0.05 0.12 0.55 -0.75 4.35 4.31 2gtoA12 LEU 89 HB2 0.07 0.21 0.00 -0.04 1.64 1.87 2gtoA12 LEU 89 HB3 0.07 -0.04 0.03 -0.04 1.64 1.67 2gtoA12 LEU 89 HG 0.14 -0.02 0.01 -0.04 1.64 1.74 2gtoA12 LEU 89 HD13 0.16 0.02 -0.01 -0.04 0.93 1.05 2gtoA12 LEU 89 HD23 -0.03 -0.07 -0.09 -0.04 0.89 0.66 2gtoA12 LYS 90 H 0.03 0.42 -0.48 -0.55 8.42 7.83 2gtoA12 LYS 90 HA 0.02 0.17 0.89 -0.75 4.32 4.65 2gtoA12 LYS 90 HB2 0.03 0.04 0.15 -0.04 1.87 2.04 2gtoA12 LYS 90 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 2gtoA12 LYS 90 HG2 0.04 -0.02 -0.33 -0.04 1.46 1.11 2gtoA12 LYS 90 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2gtoA12 LYS 90 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 2gtoA12 LYS 90 HD3 0.03 0.19 0.07 -0.04 1.68 1.93 2gtoA12 LYS 90 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 2gtoA12 LYS 90 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2gtoA12 LEU 91 H 0.02 0.27 -0.24 -0.55 8.37 7.87 2gtoA12 LEU 91 HA 0.01 0.05 0.34 -0.75 4.35 4.00 2gtoA12 LEU 91 HB2 0.01 0.02 0.23 -0.04 1.64 1.86 2gtoA12 LEU 91 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2gtoA12 LEU 91 HG 0.01 -0.02 -0.30 -0.04 1.64 1.29 2gtoA12 LEU 91 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2gtoA12 LEU 91 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2gtoA12 LYS 92 H 0.01 0.44 0.31 -0.55 8.42 8.63 2gtoA12 LYS 92 HA 0.01 0.05 0.36 -0.75 4.32 3.99 2gtoA12 LYS 92 HB2 0.01 0.20 -0.23 -0.04 1.87 1.81 2gtoA12 LYS 92 HB3 0.01 -0.15 -0.15 -0.04 1.79 1.46 2gtoA12 LYS 92 HG2 0.00 -0.03 -0.39 -0.04 1.46 1.00 2gtoA12 LYS 92 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 2gtoA12 LYS 92 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.49 2gtoA12 LYS 92 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.55 2gtoA12 LYS 92 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2gtoA12 LYS 92 HE3 0.00 0.10 -0.04 -0.04 2.99 3.01 2gtoA12 LYS 93 H 0.01 0.04 0.15 -0.55 8.42 8.07 2gtoA12 LYS 93 HA 0.01 -0.29 0.39 -0.75 4.32 3.67 2gtoA12 LYS 93 HB2 0.02 0.14 -0.03 -0.04 1.87 1.96 2gtoA12 LYS 93 HB3 0.01 0.01 -0.09 -0.04 1.79 1.68 2gtoA12 LYS 93 HG2 0.01 -0.07 0.00 -0.04 1.46 1.37 2gtoA12 LYS 93 HG3 0.02 0.24 0.03 -0.04 1.46 1.70 2gtoA12 LYS 93 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2gtoA12 LYS 93 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2gtoA12 LYS 93 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2gtoA12 LYS 93 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2gtoA12 ASP 94 H 0.01 0.06 0.09 -0.55 8.40 8.01 2gtoA12 ASP 94 HA 0.00 0.29 0.81 -0.75 4.63 4.98 2gtoA12 ASP 94 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 2gtoA12 ASP 94 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 2gtoA12 LEU 95 H 0.00 -0.23 -0.10 -0.55 8.37 7.49 2gtoA12 LEU 95 HA 0.00 0.17 0.33 -0.75 4.35 4.10 2gtoA12 LEU 95 HB2 0.00 0.19 -0.01 -0.04 1.64 1.78 2gtoA12 LEU 95 HB3 0.00 -0.15 -0.03 -0.04 1.64 1.43 2gtoA12 LEU 95 HG 0.00 0.00 -0.20 -0.04 1.64 1.40 2gtoA12 LEU 95 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2gtoA12 LEU 95 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 2gtoA12 GLU 96 H 0.00 0.03 0.09 -0.55 8.60 8.17 2gtoA12 GLU 96 HA 0.00 0.33 0.70 -0.75 4.29 4.57 2gtoA12 GLU 96 HB2 0.00 0.06 0.08 -0.04 2.09 2.20 2gtoA12 GLU 96 HB3 0.00 0.09 -0.12 -0.04 1.99 1.92 2gtoA12 GLU 96 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2gtoA12 GLU 96 HG3 0.00 -0.01 0.07 -0.04 2.34 2.37