============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 23 1.040 -4.184 5.576 -10.911 -99.200 -91.000 TRP6 23 1.020 -3.116 7.665 -10.666 -99.200 -91.000 TYR 37 0.840 0.566 -3.098 -11.836 -99.200 -91.000 PHE 38 1.000 -1.203 -0.432 -4.537 -99.200 -91.000 TYR 39 0.840 -0.063 2.308 -12.347 -99.200 -91.000 PHE 50 1.000 4.397 17.154 -4.193 -99.200 -91.000 PHE 59 1.000 3.879 8.187 -1.515 -99.200 -91.000 PHE 70 1.000 1.819 -17.287 10.199 -99.200 -91.000 PHE 85 1.000 8.205 6.152 -5.280 -99.200 -91.000 TYR 89 0.840 0.708 -7.733 -2.680 -99.200 -91.000 TYR 92 0.840 4.064 -17.077 -6.673 -99.200 -91.000 TYR 95 0.840 -5.283 -14.843 -2.468 -99.200 -91.000 PHE 104 1.000 5.524 10.926 4.604 -99.200 -91.000 HIS 108 0.900 -3.915 5.069 7.780 -99.200 -91.000 TYR 114 0.840 -8.105 1.985 0.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2di7A12 GLY 1 HA2 0.05 -0.03 0.20 -0.51 4.01 3.71 2di7A12 GLY 1 HA3 0.02 -0.08 0.14 -0.51 4.01 3.57 2di7A12 SER 2 H 0.01 0.08 0.10 -0.55 8.46 8.10 2di7A12 SER 2 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 2di7A12 SER 2 HB2 -0.01 0.09 0.12 -0.04 3.95 4.12 2di7A12 SER 2 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2di7A12 SER 3 H 0.02 0.13 0.15 -0.55 8.46 8.22 2di7A12 SER 3 HA 0.04 0.04 0.62 -0.75 4.49 4.45 2di7A12 SER 3 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 2di7A12 SER 3 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 2di7A12 GLY 4 H 0.04 0.13 0.12 -0.55 8.43 8.16 2di7A12 GLY 4 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 2di7A12 GLY 4 HA3 0.02 0.24 0.94 -0.51 4.01 4.71 2di7A12 SER 5 H 0.03 0.09 0.16 -0.55 8.46 8.19 2di7A12 SER 5 HA 0.02 0.24 0.88 -0.75 4.49 4.88 2di7A12 SER 5 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 2di7A12 SER 5 HB3 0.05 -0.00 0.02 -0.04 3.93 3.96 2di7A12 SER 6 H 0.02 0.25 0.17 -0.55 8.46 8.35 2di7A12 SER 6 HA 0.01 0.14 0.81 -0.75 4.49 4.70 2di7A12 SER 6 HB2 0.01 0.02 0.01 -0.04 3.95 3.94 2di7A12 SER 6 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2di7A12 GLY 7 H 0.01 0.12 0.10 -0.55 8.43 8.11 2di7A12 GLY 7 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2di7A12 GLY 7 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 2di7A12 GLU 8 H 0.01 0.08 0.00 -0.55 8.60 8.15 2di7A12 GLU 8 HA 0.02 0.16 0.61 -0.75 4.29 4.34 2di7A12 GLU 8 HB2 0.02 -0.03 0.17 -0.04 2.09 2.20 2di7A12 GLU 8 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2di7A12 GLU 8 HG2 0.03 0.03 -0.07 -0.04 2.34 2.28 2di7A12 GLU 8 HG3 0.02 -0.05 -0.25 -0.04 2.34 2.02 2di7A12 THR 9 H 0.02 0.45 0.22 -0.55 8.28 8.42 2di7A12 THR 9 HA 0.02 0.07 0.43 -0.75 4.39 4.15 2di7A12 THR 9 HB 0.01 0.13 -0.21 -0.04 4.32 4.21 2di7A12 THR 9 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 2di7A12 GLY 10 H 0.01 0.24 0.18 -0.55 8.43 8.32 2di7A12 GLY 10 HA2 0.02 0.01 0.30 -0.51 4.01 3.82 2di7A12 GLY 10 HA3 0.02 0.18 0.68 -0.51 4.01 4.38 2di7A12 GLY 11 H 0.02 0.07 0.17 -0.55 8.43 8.14 2di7A12 GLY 11 HA2 0.01 0.22 0.99 -0.51 4.01 4.72 2di7A12 GLY 11 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 2di7A12 GLU 12 H 0.02 -0.02 0.18 -0.55 8.60 8.24 2di7A12 GLU 12 HA 0.02 0.09 0.53 -0.75 4.29 4.17 2di7A12 GLU 12 HB2 0.04 -0.04 0.16 -0.04 2.09 2.20 2di7A12 GLU 12 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 2di7A12 GLU 12 HG2 0.03 -0.14 0.11 -0.04 2.34 2.30 2di7A12 GLU 12 HG3 0.05 0.34 -0.14 -0.04 2.34 2.55 2di7A12 ARG 13 H 0.04 0.04 0.13 -0.55 8.46 8.12 2di7A12 ARG 13 HA 0.02 0.09 0.32 -0.75 4.34 4.01 2di7A12 ARG 13 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.87 2di7A12 ARG 13 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 2di7A12 ARG 13 HG2 0.09 -0.04 0.03 -0.04 1.67 1.72 2di7A12 ARG 13 HG3 0.23 0.01 -0.30 -0.04 1.67 1.57 2di7A12 ARG 13 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 2di7A12 ARG 13 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2di7A12 GLN 14 H 0.08 0.09 0.16 -0.55 8.47 8.26 2di7A12 GLN 14 HA 0.13 0.18 0.78 -0.75 4.36 4.70 2di7A12 GLN 14 HB2 0.07 -0.11 0.02 -0.04 2.15 2.09 2di7A12 GLN 14 HB3 0.09 0.08 -0.05 -0.04 2.02 2.10 2di7A12 GLN 14 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 2di7A12 GLN 14 HG3 0.06 0.13 -0.49 -0.04 2.39 2.04 2di7A12 GLN 14 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 2di7A12 GLN 14 HE22 0.03 -0.00 0.05 -0.04 7.69 7.73 2di7A12 LEU 15 H 0.11 0.21 0.10 -0.55 8.37 8.25 2di7A12 LEU 15 HA 0.51 0.07 0.69 -0.75 4.35 4.86 2di7A12 LEU 15 HB2 -0.64 -0.02 -0.03 -0.04 1.64 0.91 2di7A12 LEU 15 HB3 -0.18 0.02 0.10 -0.04 1.64 1.54 2di7A12 LEU 15 HG -0.21 0.03 -0.43 -0.04 1.64 0.99 2di7A12 LEU 15 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.69 2di7A12 LEU 15 HD23 -0.66 0.00 -0.11 -0.04 0.89 0.09 2di7A12 SER 16 H 0.24 0.58 0.28 -0.55 8.46 9.01 2di7A12 SER 16 HA 0.11 0.24 0.94 -0.75 4.49 5.03 2di7A12 SER 16 HB2 0.11 -0.09 -0.26 -0.04 3.95 3.67 2di7A12 SER 16 HB3 0.11 0.00 -0.04 -0.04 3.93 3.96 2di7A12 PRO 17 HA 0.11 0.02 0.45 -0.51 4.44 4.52 2di7A12 PRO 17 HB2 0.16 0.31 -0.07 -0.04 2.28 2.64 2di7A12 PRO 17 HB3 0.20 -0.04 0.01 -0.04 2.02 2.14 2di7A12 PRO 17 HG2 0.15 -0.01 0.11 -0.04 2.03 2.24 2di7A12 PRO 17 HG3 0.29 0.11 0.04 -0.04 2.03 2.42 2di7A12 PRO 17 HD2 0.13 0.05 0.25 -0.04 3.68 4.06 2di7A12 PRO 17 HD3 0.14 0.22 0.10 -0.04 3.65 4.07 2di7A12 GLU 18 H 0.10 0.05 -0.01 -0.55 8.60 8.19 2di7A12 GLU 18 HA 0.07 0.15 0.25 -0.75 4.29 4.01 2di7A12 GLU 18 HB2 0.05 0.03 -0.08 -0.04 2.09 2.05 2di7A12 GLU 18 HB3 0.06 0.01 0.06 -0.04 1.99 2.08 2di7A12 GLU 18 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 2di7A12 GLU 18 HG3 0.08 -0.15 -0.01 -0.04 2.34 2.22 2di7A12 LYS 19 H 0.08 -0.07 -0.42 -0.55 8.42 7.46 2di7A12 LYS 19 HA 0.07 0.04 0.38 -0.75 4.32 4.06 2di7A12 LYS 19 HB2 0.09 0.02 -0.00 -0.04 1.87 1.93 2di7A12 LYS 19 HB3 0.09 -0.10 -0.14 -0.04 1.79 1.60 2di7A12 LYS 19 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 2di7A12 LYS 19 HG3 0.05 -0.00 -0.09 -0.04 1.46 1.38 2di7A12 LYS 19 HD2 0.06 0.01 -0.07 -0.04 1.69 1.65 2di7A12 LYS 19 HD3 0.05 -0.10 -0.24 -0.04 1.68 1.35 2di7A12 LYS 19 HE2 0.04 -0.01 -0.14 -0.04 2.99 2.84 2di7A12 LYS 19 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 2di7A12 SER 20 H 0.10 0.27 -0.04 -0.55 8.46 8.25 2di7A12 SER 20 HA 0.12 -0.24 0.30 -0.75 4.49 3.92 2di7A12 SER 20 HB2 0.06 0.21 0.22 -0.04 3.95 4.40 2di7A12 SER 20 HB3 0.02 0.21 0.18 -0.04 3.93 4.30 2di7A12 GLU 21 H 0.13 -0.04 0.15 -0.55 8.60 8.30 2di7A12 GLU 21 HA 0.10 0.27 0.94 -0.75 4.29 4.84 2di7A12 GLU 21 HB2 0.29 -0.12 0.07 -0.04 2.09 2.28 2di7A12 GLU 21 HB3 0.22 -0.06 0.05 -0.04 1.99 2.15 2di7A12 GLU 21 HG2 0.12 0.18 -0.05 -0.04 2.34 2.55 2di7A12 GLU 21 HG3 0.13 -0.10 -0.00 -0.04 2.34 2.33 2di7A12 ILE 22 H 0.10 0.21 0.13 -0.55 8.25 8.14 2di7A12 ILE 22 HA -0.14 0.07 1.08 -0.75 4.18 4.43 2di7A12 ILE 22 HB -0.02 -0.06 0.18 -0.04 1.89 1.95 2di7A12 ILE 22 HG12 -0.17 -0.02 -0.07 -0.04 1.49 1.18 2di7A12 ILE 22 HG13 -0.06 0.07 -0.50 -0.04 1.21 0.68 2di7A12 ILE 22 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 2di7A12 ILE 22 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 2di7A12 TRP 23 H -0.23 0.10 0.09 -0.55 7.97 7.37 2di7A12 TRP 23 HA -0.02 0.24 0.89 -0.75 4.62 4.97 2di7A12 TRP 23 HB2 0.04 -0.02 0.14 -0.04 3.23 3.34 2di7A12 TRP 23 HB3 0.04 0.01 0.00 -0.04 3.23 3.25 2di7A12 TRP 23 HD1 0.19 -0.01 -0.23 -0.04 7.22 7.12 2di7A12 TRP 23 HE1 0.22 0.00 -0.07 -0.04 10.20 10.31 2di7A12 TRP 23 HE3 0.06 0.01 -0.10 -0.04 7.59 7.52 2di7A12 TRP 23 HZ2 -0.07 0.00 -0.05 -0.04 7.44 7.28 2di7A12 TRP 23 HZ3 0.05 0.01 -0.00 -0.04 7.13 7.16 2di7A12 TRP 23 HH2 0.03 -0.00 -0.02 -0.04 7.19 7.15 2di7A12 GLY 24 H 0.31 0.19 0.17 -0.55 8.43 8.56 2di7A12 GLY 24 HA2 0.22 0.07 0.39 -0.51 4.01 4.19 2di7A12 GLY 24 HA3 -0.03 0.08 0.96 -0.51 4.01 4.51 2di7A12 PRO 25 HA -0.05 0.11 0.37 -0.51 4.44 4.37 2di7A12 PRO 25 HB2 -0.11 0.04 0.04 -0.04 2.28 2.20 2di7A12 PRO 25 HB3 -0.07 0.02 0.11 -0.04 2.02 2.05 2di7A12 PRO 25 HG2 -0.41 0.23 0.09 -0.04 2.03 1.89 2di7A12 PRO 25 HG3 -0.27 0.02 0.08 -0.04 2.03 1.82 2di7A12 PRO 25 HD2 -0.37 0.13 0.33 -0.04 3.68 3.73 2di7A12 PRO 25 HD3 -0.07 0.10 0.19 -0.04 3.65 3.83 2di7A12 GLY 26 H -0.10 0.05 -0.57 -0.55 8.43 7.25 2di7A12 GLY 26 HA2 -0.04 0.04 0.23 -0.51 4.01 3.73 2di7A12 GLY 26 HA3 -0.10 0.03 0.04 -0.51 4.01 3.46 2di7A12 LEU 27 H -0.19 0.22 -0.39 -0.55 8.37 7.46 2di7A12 LEU 27 HA -0.21 0.14 0.56 -0.75 4.35 4.08 2di7A12 LEU 27 HB2 -0.20 0.04 0.11 -0.04 1.64 1.55 2di7A12 LEU 27 HB3 -0.27 -0.01 0.15 -0.04 1.64 1.46 2di7A12 LEU 27 HG -0.50 -0.09 -0.13 -0.04 1.64 0.87 2di7A12 LEU 27 HD13 -0.43 0.01 0.04 -0.04 0.93 0.51 2di7A12 LEU 27 HD23 -0.93 -0.00 -0.07 -0.04 0.89 -0.15 2di7A12 LYS 28 H -0.08 0.37 -0.79 -0.55 8.42 7.36 2di7A12 LYS 28 HA -0.04 0.12 0.86 -0.75 4.32 4.51 2di7A12 LYS 28 HB2 -0.04 0.18 0.05 -0.04 1.87 2.02 2di7A12 LYS 28 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2di7A12 LYS 28 HG2 -0.05 -0.10 -0.29 -0.04 1.46 0.98 2di7A12 LYS 28 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.36 2di7A12 LYS 28 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2di7A12 LYS 28 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 2di7A12 LYS 28 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.86 2di7A12 LYS 28 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.83 2di7A12 ALA 29 H -0.02 0.09 0.10 -0.55 8.40 8.03 2di7A12 ALA 29 HA -0.00 0.06 0.51 -0.75 4.34 4.15 2di7A12 ALA 29 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2di7A12 ASP 30 H 0.02 0.08 0.08 -0.55 8.40 8.03 2di7A12 ASP 30 HA 0.04 0.05 0.32 -0.75 4.63 4.28 2di7A12 ASP 30 HB2 0.01 -0.06 -0.27 -0.04 2.71 2.34 2di7A12 ASP 30 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 2di7A12 VAL 31 H 0.03 -0.03 -0.40 -0.55 8.24 7.29 2di7A12 VAL 31 HA -0.00 0.04 0.16 -0.75 4.13 3.58 2di7A12 VAL 31 HB -0.02 -0.16 0.01 -0.04 2.12 1.91 2di7A12 VAL 31 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.95 2di7A12 VAL 31 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 2di7A12 VAL 32 H -0.02 -0.00 -0.01 -0.55 8.24 7.66 2di7A12 VAL 32 HA 0.00 0.09 0.32 -0.75 4.13 3.78 2di7A12 VAL 32 HB -0.02 -0.09 0.07 -0.04 2.12 2.03 2di7A12 VAL 32 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2di7A12 VAL 32 HG23 -0.06 0.02 -0.46 -0.04 0.95 0.41 2di7A12 LEU 33 H -0.01 0.04 0.09 -0.55 8.37 7.95 2di7A12 LEU 33 HA 0.08 0.11 0.36 -0.75 4.35 4.15 2di7A12 LEU 33 HB2 -0.03 -0.05 0.18 -0.04 1.64 1.69 2di7A12 LEU 33 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.50 2di7A12 LEU 33 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2di7A12 LEU 33 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2di7A12 LEU 33 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 2di7A12 PRO 34 HA -0.26 -0.03 0.43 -0.51 4.44 4.08 2di7A12 PRO 34 HB2 -0.20 0.05 0.18 -0.04 2.28 2.27 2di7A12 PRO 34 HB3 -0.40 0.02 0.12 -0.04 2.02 1.72 2di7A12 PRO 34 HG2 -0.10 0.07 0.11 -0.04 2.03 2.07 2di7A12 PRO 34 HG3 -0.10 0.06 0.09 -0.04 2.03 2.04 2di7A12 PRO 34 HD2 -0.06 -0.04 0.03 -0.04 3.68 3.57 2di7A12 PRO 34 HD3 -0.10 0.11 0.13 -0.04 3.65 3.75 2di7A12 ALA 35 H -0.18 0.18 0.10 -0.55 8.40 7.96 2di7A12 ALA 35 HA -0.29 0.20 0.60 -0.75 4.34 4.10 2di7A12 ALA 35 HB3 -0.94 -0.04 -0.05 -0.04 1.41 0.34 2di7A12 ARG 36 H -0.09 0.22 0.08 -0.55 8.46 8.11 2di7A12 ARG 36 HA -0.02 0.12 0.94 -0.75 4.34 4.63 2di7A12 ARG 36 HB2 -0.03 -0.07 0.01 -0.04 1.90 1.78 2di7A12 ARG 36 HB3 0.01 0.04 0.06 -0.04 1.80 1.88 2di7A12 ARG 36 HG2 -0.07 0.24 -0.29 -0.04 1.67 1.51 2di7A12 ARG 36 HG3 -0.13 0.06 -0.14 -0.04 1.67 1.42 2di7A12 ARG 36 HD2 -0.04 0.03 0.04 -0.04 3.22 3.21 2di7A12 ARG 36 HD3 -0.03 -0.21 0.01 -0.04 3.22 2.94 2di7A12 TYR 37 H 0.07 0.12 0.15 -0.55 8.29 8.07 2di7A12 TYR 37 HA -0.01 0.16 0.72 -0.75 4.56 4.68 2di7A12 TYR 37 HB2 -0.20 0.22 0.25 -0.04 3.06 3.29 2di7A12 TYR 37 HB3 -0.11 -0.03 0.12 -0.04 2.98 2.92 2di7A12 TYR 37 HD2 -0.24 0.04 -0.01 -0.04 7.15 6.91 2di7A12 TYR 37 HE2 -0.28 -0.01 -0.06 -0.04 6.85 6.46 2di7A12 PHE 38 H -0.40 0.21 0.30 -0.55 8.34 7.89 2di7A12 PHE 38 HA -0.64 0.06 0.69 -0.75 4.62 3.97 2di7A12 PHE 38 HB2 -0.26 0.29 0.15 -0.04 3.15 3.29 2di7A12 PHE 38 HB3 -0.24 -0.14 -0.14 -0.04 3.06 2.49 2di7A12 PHE 38 HD2 -0.12 0.19 -0.28 -0.04 7.28 7.03 2di7A12 PHE 38 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.20 2di7A12 PHE 38 HZ -0.04 -0.02 -0.13 -0.04 7.32 7.09 2di7A12 TYR 39 H -0.25 0.44 0.37 -0.55 8.29 8.31 2di7A12 TYR 39 HA -0.19 0.35 1.08 -0.75 4.56 5.05 2di7A12 TYR 39 HB2 -1.20 -0.01 0.03 -0.04 3.06 1.85 2di7A12 TYR 39 HB3 -0.43 -0.04 0.07 -0.04 2.98 2.54 2di7A12 TYR 39 HD2 0.12 0.04 -0.08 -0.04 7.15 7.18 2di7A12 TYR 39 HE2 0.23 0.01 -0.07 -0.04 6.85 6.98 2di7A12 ILE 40 H -0.12 0.22 0.24 -0.55 8.25 8.05 2di7A12 ILE 40 HA -0.29 0.18 1.01 -0.75 4.18 4.33 2di7A12 ILE 40 HB -0.16 -0.12 0.14 -0.04 1.89 1.71 2di7A12 ILE 40 HG12 -0.11 0.06 -0.09 -0.04 1.49 1.31 2di7A12 ILE 40 HG13 -0.03 -0.00 -0.64 -0.04 1.21 0.49 2di7A12 ILE 40 HG23 -0.90 0.01 -0.20 -0.04 0.93 -0.20 2di7A12 ILE 40 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 2di7A12 GLN 41 H -0.31 0.43 0.31 -0.55 8.47 8.35 2di7A12 GLN 41 HA 0.03 0.14 0.90 -0.75 4.36 4.68 2di7A12 GLN 41 HB2 0.20 -0.06 0.10 -0.04 2.15 2.35 2di7A12 GLN 41 HB3 0.26 0.13 0.19 -0.04 2.02 2.56 2di7A12 GLN 41 HG2 0.39 -0.02 -0.00 -0.04 2.40 2.73 2di7A12 GLN 41 HG3 0.23 0.06 -0.27 -0.04 2.39 2.36 2di7A12 GLN 41 HE21 0.23 0.60 0.34 -0.04 6.97 8.10 2di7A12 GLN 41 HE22 0.21 -0.21 0.24 -0.04 7.69 7.88 2di7A12 ALA 42 H 0.18 0.16 0.32 -0.55 8.40 8.51 2di7A12 ALA 42 HA 0.17 0.23 0.88 -0.75 4.34 4.88 2di7A12 ALA 42 HB3 0.11 -0.01 0.07 -0.04 1.41 1.54 2di7A12 VAL 43 H 0.24 0.32 0.24 -0.55 8.24 8.49 2di7A12 VAL 43 HA 0.21 0.17 0.84 -0.75 4.13 4.60 2di7A12 VAL 43 HB 0.14 0.03 -0.06 -0.04 2.12 2.19 2di7A12 VAL 43 HG13 0.08 0.07 -0.18 -0.04 0.97 0.89 2di7A12 VAL 43 HG23 0.14 0.01 -0.40 -0.04 0.95 0.66 2di7A12 ASP 44 H -0.05 0.61 0.27 -0.55 8.40 8.68 2di7A12 ASP 44 HA 0.20 0.22 0.67 -0.75 4.63 4.96 2di7A12 ASP 44 HB2 -0.54 0.21 0.17 -0.04 2.71 2.51 2di7A12 ASP 44 HB3 -0.13 -0.27 0.18 -0.04 2.70 2.44 2di7A12 THR 45 H 0.06 0.40 0.27 -0.55 8.28 8.46 2di7A12 THR 45 HA 0.07 0.12 0.42 -0.75 4.39 4.24 2di7A12 THR 45 HB 0.05 0.04 0.09 -0.04 4.32 4.45 2di7A12 THR 45 HG23 0.09 0.01 -0.19 -0.04 1.22 1.08 2di7A12 SER 46 H -0.01 -0.15 -0.57 -0.55 8.46 7.19 2di7A12 SER 46 HA 0.01 0.26 0.81 -0.75 4.49 4.82 2di7A12 SER 46 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.85 2di7A12 SER 46 HB3 -0.03 -0.07 -0.05 -0.04 3.93 3.73 2di7A12 GLY 47 H 0.00 -0.05 -0.18 -0.55 8.43 7.66 2di7A12 GLY 47 HA2 0.03 0.07 0.20 -0.51 4.01 3.80 2di7A12 GLY 47 HA3 0.02 0.25 0.84 -0.51 4.01 4.61 2di7A12 ASN 48 H -0.04 -0.08 0.15 -0.55 8.53 8.01 2di7A12 ASN 48 HA -0.01 0.23 0.95 -0.75 4.76 5.18 2di7A12 ASN 48 HB2 -0.07 0.13 0.01 -0.04 2.88 2.90 2di7A12 ASN 48 HB3 -0.05 0.08 -0.13 -0.04 2.79 2.65 2di7A12 ASN 48 HD21 -0.06 0.10 -0.18 -0.04 7.03 6.85 2di7A12 ASN 48 HD22 -0.11 -0.04 -0.00 -0.04 7.74 7.55 2di7A12 LYS 49 H 0.02 0.16 0.14 -0.55 8.42 8.18 2di7A12 LYS 49 HA 0.13 0.25 0.60 -0.75 4.32 4.55 2di7A12 LYS 49 HB2 0.06 0.02 0.09 -0.04 1.87 1.99 2di7A12 LYS 49 HB3 0.13 -0.05 0.12 -0.04 1.79 1.95 2di7A12 LYS 49 HG2 0.14 0.04 0.05 -0.04 1.46 1.65 2di7A12 LYS 49 HG3 0.06 -0.01 0.11 -0.04 1.46 1.58 2di7A12 LYS 49 HD2 0.06 0.00 0.03 -0.04 1.69 1.74 2di7A12 LYS 49 HD3 0.12 -0.01 0.03 -0.04 1.68 1.78 2di7A12 LYS 49 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2di7A12 LYS 49 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2di7A12 PHE 50 H 0.31 0.42 0.29 -0.55 8.34 8.81 2di7A12 PHE 50 HA 0.04 0.14 0.53 -0.75 4.62 4.58 2di7A12 PHE 50 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 2di7A12 PHE 50 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.98 2di7A12 PHE 50 HD2 0.03 -0.00 -0.33 -0.04 7.28 6.94 2di7A12 PHE 50 HE2 0.01 0.06 -0.36 -0.04 7.38 7.05 2di7A12 PHE 50 HZ 0.00 -0.02 -0.69 -0.04 7.32 6.56 2di7A12 THR 51 H 0.22 0.08 0.12 -0.55 8.28 8.15 2di7A12 THR 51 HA 0.13 -0.03 0.35 -0.75 4.39 4.08 2di7A12 THR 51 HB 0.07 -0.03 0.18 -0.04 4.32 4.49 2di7A12 THR 51 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.14 2di7A12 SER 52 H 0.20 -0.05 -0.62 -0.55 8.46 7.45 2di7A12 SER 52 HA 0.08 0.18 0.76 -0.75 4.49 4.76 2di7A12 SER 52 HB2 0.22 -0.05 -0.14 -0.04 3.95 3.94 2di7A12 SER 52 HB3 0.10 -0.04 0.02 -0.04 3.93 3.97 2di7A12 SER 53 H 0.06 0.13 0.05 -0.55 8.46 8.14 2di7A12 SER 53 HA 0.07 0.29 0.76 -0.75 4.49 4.86 2di7A12 SER 53 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2di7A12 SER 53 HB3 0.03 -0.05 0.13 -0.04 3.93 4.00 2di7A12 PRO 54 HA -0.14 0.06 0.37 -0.51 4.44 4.21 2di7A12 PRO 54 HB2 -0.31 -0.00 -0.11 -0.04 2.28 1.82 2di7A12 PRO 54 HB3 -0.32 -0.01 0.01 -0.04 2.02 1.66 2di7A12 PRO 54 HG2 0.16 0.03 0.08 -0.04 2.03 2.26 2di7A12 PRO 54 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 2di7A12 PRO 54 HD2 0.22 0.18 0.30 -0.04 3.68 4.33 2di7A12 PRO 54 HD3 0.11 0.31 0.28 -0.04 3.65 4.31 2di7A12 GLY 55 H 0.10 0.27 0.00 -0.55 8.43 8.25 2di7A12 GLY 55 HA2 0.02 0.08 0.17 -0.51 4.01 3.77 2di7A12 GLY 55 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 2di7A12 GLU 56 H 0.02 0.14 0.06 -0.55 8.60 8.27 2di7A12 GLU 56 HA 0.07 0.10 0.45 -0.75 4.29 4.15 2di7A12 GLU 56 HB2 0.02 -0.03 0.20 -0.04 2.09 2.24 2di7A12 GLU 56 HB3 0.03 0.07 0.06 -0.04 1.99 2.12 2di7A12 GLU 56 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2di7A12 GLU 56 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2di7A12 LYS 57 H 0.02 0.13 -0.02 -0.55 8.42 8.00 2di7A12 LYS 57 HA 0.06 0.17 0.88 -0.75 4.32 4.67 2di7A12 LYS 57 HB2 0.02 -0.03 0.15 -0.04 1.87 1.96 2di7A12 LYS 57 HB3 0.03 0.09 0.03 -0.04 1.79 1.89 2di7A12 LYS 57 HG2 0.05 -0.15 -0.28 -0.04 1.46 1.04 2di7A12 LYS 57 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 2di7A12 LYS 57 HD2 0.09 0.09 0.09 -0.04 1.69 1.93 2di7A12 LYS 57 HD3 0.17 0.22 0.07 -0.04 1.68 2.10 2di7A12 LYS 57 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.94 2di7A12 LYS 57 HE3 0.08 0.04 0.11 -0.04 2.99 3.18 2di7A12 VAL 58 H -0.34 0.11 -0.02 -0.55 8.24 7.43 2di7A12 VAL 58 HA -0.13 0.21 0.85 -0.75 4.13 4.31 2di7A12 VAL 58 HB -0.74 0.03 -0.08 -0.04 2.12 1.28 2di7A12 VAL 58 HG13 -0.26 -0.01 -0.36 -0.04 0.97 0.30 2di7A12 VAL 58 HG23 -1.18 0.02 -0.09 -0.04 0.95 -0.35 2di7A12 PHE 59 H -0.50 -0.05 0.07 -0.55 8.34 7.31 2di7A12 PHE 59 HA -0.09 0.21 0.69 -0.75 4.62 4.69 2di7A12 PHE 59 HB2 -0.38 -0.05 -0.01 -0.04 3.15 2.66 2di7A12 PHE 59 HB3 -0.13 0.05 -0.06 -0.04 3.06 2.88 2di7A12 PHE 59 HD2 -0.42 0.02 -0.10 -0.04 7.28 6.74 2di7A12 PHE 59 HE2 -0.24 0.03 -0.14 -0.04 7.38 6.98 2di7A12 PHE 59 HZ -0.22 -0.04 -0.15 -0.04 7.32 6.87 2di7A12 GLN 60 H 0.18 0.29 0.20 -0.55 8.47 8.59 2di7A12 GLN 60 HA 0.06 0.11 0.78 -0.75 4.36 4.56 2di7A12 GLN 60 HB2 0.05 0.06 -0.19 -0.04 2.15 2.02 2di7A12 GLN 60 HB3 0.05 0.08 0.04 -0.04 2.02 2.15 2di7A12 GLN 60 HG2 0.02 -0.02 -0.22 -0.04 2.40 2.13 2di7A12 GLN 60 HG3 0.03 -0.07 0.10 -0.04 2.39 2.41 2di7A12 GLN 60 HE21 0.01 0.04 -0.05 -0.04 6.97 6.92 2di7A12 GLN 60 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2di7A12 VAL 61 H 0.04 0.21 0.15 -0.55 8.24 8.08 2di7A12 VAL 61 HA 0.05 0.45 1.11 -0.75 4.13 4.99 2di7A12 VAL 61 HB 0.03 -0.08 -0.06 -0.04 2.12 1.97 2di7A12 VAL 61 HG13 0.08 0.02 -0.07 -0.04 0.97 0.95 2di7A12 VAL 61 HG23 0.11 0.01 -0.39 -0.04 0.95 0.64 2di7A12 LYS 62 H 0.00 0.56 0.37 -0.55 8.42 8.80 2di7A12 LYS 62 HA -0.03 0.15 0.86 -0.75 4.32 4.54 2di7A12 LYS 62 HB2 -0.01 0.04 -0.14 -0.04 1.87 1.73 2di7A12 LYS 62 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 2di7A12 LYS 62 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 2di7A12 LYS 62 HG3 -0.01 0.07 -0.28 -0.04 1.46 1.20 2di7A12 LYS 62 HD2 -0.01 -0.06 0.20 -0.04 1.69 1.78 2di7A12 LYS 62 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2di7A12 LYS 62 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2di7A12 LYS 62 HE3 0.00 0.24 0.14 -0.04 2.99 3.33 2di7A12 VAL 63 H -0.05 0.21 0.19 -0.55 8.24 8.05 2di7A12 VAL 63 HA -0.07 0.52 1.12 -0.75 4.13 4.95 2di7A12 VAL 63 HB -0.10 -0.04 0.06 -0.04 2.12 2.00 2di7A12 VAL 63 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 2di7A12 VAL 63 HG23 -0.34 -0.02 -0.27 -0.04 0.95 0.28 2di7A12 SER 64 H -0.02 0.44 0.24 -0.55 8.46 8.57 2di7A12 SER 64 HA -0.00 0.11 0.85 -0.75 4.49 4.69 2di7A12 SER 64 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 2di7A12 SER 64 HB3 0.01 0.08 -0.08 -0.04 3.93 3.90 2di7A12 ALA 65 H -0.01 0.16 0.07 -0.55 8.40 8.07 2di7A12 ALA 65 HA 0.00 0.30 0.78 -0.75 4.34 4.67 2di7A12 ALA 65 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2di7A12 PRO 66 HA 0.01 0.13 0.32 -0.51 4.44 4.38 2di7A12 PRO 66 HB2 0.01 0.02 -0.06 -0.04 2.28 2.20 2di7A12 PRO 66 HB3 0.01 0.05 0.03 -0.04 2.02 2.06 2di7A12 PRO 66 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 2di7A12 PRO 66 HG3 0.01 0.04 -0.04 -0.04 2.03 2.01 2di7A12 PRO 66 HD2 0.01 0.22 0.28 -0.04 3.68 4.16 2di7A12 PRO 66 HD3 0.01 0.30 0.19 -0.04 3.65 4.11 2di7A12 GLU 67 H 0.00 -0.00 -0.24 -0.55 8.60 7.82 2di7A12 GLU 67 HA 0.00 0.20 0.68 -0.75 4.29 4.42 2di7A12 GLU 67 HB2 0.00 0.02 0.00 -0.04 2.09 2.07 2di7A12 GLU 67 HB3 -0.00 -0.12 0.10 -0.04 1.99 1.92 2di7A12 GLU 67 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2di7A12 GLU 67 HG3 -0.01 -0.00 -0.21 -0.04 2.34 2.08 2di7A12 GLU 68 H -0.02 -0.06 -0.08 -0.55 8.60 7.89 2di7A12 GLU 68 HA -0.04 0.07 0.65 -0.75 4.29 4.21 2di7A12 GLU 68 HB2 -0.10 -0.08 0.11 -0.04 2.09 1.98 2di7A12 GLU 68 HB3 -0.24 0.18 0.01 -0.04 1.99 1.90 2di7A12 GLU 68 HG2 -0.14 0.07 0.06 -0.04 2.34 2.28 2di7A12 GLU 68 HG3 -0.08 0.03 0.00 -0.04 2.34 2.25 2di7A12 GLN 69 H 0.01 0.13 0.17 -0.55 8.47 8.23 2di7A12 GLN 69 HA 0.04 0.11 0.30 -0.75 4.36 4.07 2di7A12 GLN 69 HB2 0.09 0.01 0.04 -0.04 2.15 2.25 2di7A12 GLN 69 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 2di7A12 GLN 69 HG2 0.17 -0.13 0.16 -0.04 2.40 2.56 2di7A12 GLN 69 HG3 0.30 0.03 -0.06 -0.04 2.39 2.62 2di7A12 GLN 69 HE21 0.10 -0.01 0.08 -0.04 6.97 7.10 2di7A12 GLN 69 HE22 0.09 -0.00 0.04 -0.04 7.69 7.77 2di7A12 PHE 70 H 0.02 0.05 -0.17 -0.55 8.34 7.68 2di7A12 PHE 70 HA 0.01 0.21 0.96 -0.75 4.62 5.05 2di7A12 PHE 70 HB2 0.01 0.05 0.05 -0.04 3.15 3.21 2di7A12 PHE 70 HB3 0.01 -0.03 -0.08 -0.04 3.06 2.92 2di7A12 PHE 70 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 2di7A12 PHE 70 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.29 2di7A12 PHE 70 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 2di7A12 THR 71 H 0.11 0.24 0.20 -0.55 8.28 8.28 2di7A12 THR 71 HA -0.21 0.18 0.93 -0.75 4.39 4.54 2di7A12 THR 71 HB -0.05 -0.00 -0.04 -0.04 4.32 4.18 2di7A12 THR 71 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2di7A12 ARG 72 H 0.00 0.19 0.05 -0.55 8.46 8.15 2di7A12 ARG 72 HA 0.11 0.21 0.95 -0.75 4.34 4.85 2di7A12 ARG 72 HB2 0.10 0.02 0.20 -0.04 1.90 2.18 2di7A12 ARG 72 HB3 0.11 0.02 0.09 -0.04 1.80 1.98 2di7A12 ARG 72 HG2 0.23 0.05 -0.10 -0.04 1.67 1.81 2di7A12 ARG 72 HG3 0.37 -0.06 -0.28 -0.04 1.67 1.66 2di7A12 ARG 72 HD2 0.15 0.01 -0.01 -0.04 3.22 3.32 2di7A12 ARG 72 HD3 0.32 -0.00 -0.05 -0.04 3.22 3.44 2di7A12 VAL 73 H 0.05 0.29 -0.05 -0.55 8.24 7.98 2di7A12 VAL 73 HA 0.10 0.24 0.92 -0.75 4.13 4.64 2di7A12 VAL 73 HB -0.01 0.01 0.08 -0.04 2.12 2.16 2di7A12 VAL 73 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 2di7A12 VAL 73 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.68 2di7A12 GLY 74 H 0.10 0.29 0.07 -0.55 8.43 8.34 2di7A12 GLY 74 HA2 0.05 0.18 0.79 -0.51 4.01 4.51 2di7A12 GLY 74 HA3 0.06 0.03 0.39 -0.51 4.01 3.99 2di7A12 VAL 75 H 0.03 0.29 -0.02 -0.55 8.24 7.99 2di7A12 VAL 75 HA 0.14 0.07 0.44 -0.75 4.13 4.03 2di7A12 VAL 75 HB -0.01 0.14 0.01 -0.04 2.12 2.23 2di7A12 VAL 75 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.71 2di7A12 VAL 75 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.54 2di7A12 GLN 76 H 0.08 0.20 0.11 -0.55 8.47 8.31 2di7A12 GLN 76 HA 0.04 0.10 0.77 -0.75 4.36 4.51 2di7A12 GLN 76 HB2 0.04 0.09 -0.18 -0.04 2.15 2.06 2di7A12 GLN 76 HB3 0.03 0.02 0.15 -0.04 2.02 2.19 2di7A12 GLN 76 HG2 0.03 0.00 -0.27 -0.04 2.40 2.13 2di7A12 GLN 76 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 2di7A12 GLN 76 HE21 0.01 -0.00 -0.10 -0.04 6.97 6.85 2di7A12 GLN 76 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 2di7A12 VAL 77 H 0.06 0.19 0.12 -0.55 8.24 8.05 2di7A12 VAL 77 HA 0.06 0.12 0.73 -0.75 4.13 4.28 2di7A12 VAL 77 HB 0.17 -0.01 -0.12 -0.04 2.12 2.12 2di7A12 VAL 77 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.69 2di7A12 VAL 77 HG23 0.07 -0.01 0.14 -0.04 0.95 1.12 2di7A12 LEU 78 H 0.08 0.45 0.31 -0.55 8.37 8.67 2di7A12 LEU 78 HA 0.09 0.23 0.95 -0.75 4.35 4.87 2di7A12 LEU 78 HB2 0.01 0.03 -0.14 -0.04 1.64 1.50 2di7A12 LEU 78 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.59 2di7A12 LEU 78 HG -0.09 0.03 -0.04 -0.04 1.64 1.50 2di7A12 LEU 78 HD13 -0.00 0.01 0.06 -0.04 0.93 0.95 2di7A12 LEU 78 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 2di7A12 ASP 79 H -0.22 0.23 0.17 -0.55 8.40 8.03 2di7A12 ASP 79 HA -1.09 0.03 0.90 -0.75 4.63 3.72 2di7A12 ASP 79 HB2 -1.09 0.06 0.18 -0.04 2.71 1.83 2di7A12 ASP 79 HB3 -0.43 -0.00 0.22 -0.04 2.70 2.44 2di7A12 ARG 80 H -0.23 0.12 0.34 -0.55 8.46 8.14 2di7A12 ARG 80 HA -0.11 0.19 0.81 -0.75 4.34 4.47 2di7A12 ARG 80 HB2 -0.05 -0.00 0.03 -0.04 1.90 1.84 2di7A12 ARG 80 HB3 -0.08 0.01 -0.01 -0.04 1.80 1.68 2di7A12 ARG 80 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2di7A12 ARG 80 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 2di7A12 ARG 80 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.11 2di7A12 ARG 80 HD3 0.13 -0.01 -0.09 -0.04 3.22 3.21 2di7A12 LYS 81 H -0.12 0.24 0.21 -0.55 8.42 8.20 2di7A12 LYS 81 HA -0.04 0.18 0.84 -0.75 4.32 4.55 2di7A12 LYS 81 HB2 -0.03 0.02 -0.04 -0.04 1.87 1.79 2di7A12 LYS 81 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2di7A12 LYS 81 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 2di7A12 LYS 81 HG3 0.02 -0.13 -0.27 -0.04 1.46 1.04 2di7A12 LYS 81 HD2 -0.01 -0.05 0.13 -0.04 1.69 1.72 2di7A12 LYS 81 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 2di7A12 LYS 81 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 2di7A12 LYS 81 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 2di7A12 ASP 82 H -0.01 0.13 0.08 -0.55 8.40 8.05 2di7A12 ASP 82 HA -0.01 0.09 0.26 -0.75 4.63 4.21 2di7A12 ASP 82 HB2 0.02 -0.09 0.12 -0.04 2.71 2.73 2di7A12 ASP 82 HB3 0.03 0.12 -0.08 -0.04 2.70 2.73 2di7A12 GLY 83 H 0.06 0.04 -0.20 -0.55 8.43 7.78 2di7A12 GLY 83 HA2 0.12 0.49 0.81 -0.51 4.01 4.92 2di7A12 GLY 83 HA3 0.13 -0.21 0.26 -0.51 4.01 3.67 2di7A12 SER 84 H 0.06 0.59 -0.50 -0.55 8.46 8.06 2di7A12 SER 84 HA 0.22 0.29 0.72 -0.75 4.49 4.97 2di7A12 SER 84 HB2 0.04 -0.14 -0.18 -0.04 3.95 3.63 2di7A12 SER 84 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.87 2di7A12 PHE 85 H 0.31 0.28 0.29 -0.55 8.34 8.66 2di7A12 PHE 85 HA 0.02 0.09 1.17 -0.75 4.62 5.14 2di7A12 PHE 85 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 2di7A12 PHE 85 HB3 0.02 0.05 -0.04 -0.04 3.06 3.05 2di7A12 PHE 85 HD2 0.07 -0.08 -0.39 -0.04 7.28 6.84 2di7A12 PHE 85 HE2 -0.01 0.16 0.01 -0.04 7.38 7.50 2di7A12 PHE 85 HZ -0.05 0.24 0.03 -0.04 7.32 7.50 2di7A12 ILE 86 H 0.04 0.74 0.43 -0.55 8.25 8.92 2di7A12 ILE 86 HA -0.08 0.35 1.14 -0.75 4.18 4.84 2di7A12 ILE 86 HB 0.06 -0.05 -0.03 -0.04 1.89 1.82 2di7A12 ILE 86 HG12 -0.14 0.10 -0.27 -0.04 1.49 1.14 2di7A12 ILE 86 HG13 -0.00 0.06 0.09 -0.04 1.21 1.31 2di7A12 ILE 86 HG23 -0.07 0.03 0.08 -0.04 0.93 0.93 2di7A12 ILE 86 HD13 -0.48 -0.02 -0.06 -0.04 0.88 0.28 2di7A12 VAL 87 H -0.43 0.29 0.24 -0.55 8.24 7.79 2di7A12 VAL 87 HA -0.09 0.14 0.66 -0.75 4.13 4.08 2di7A12 VAL 87 HB -0.85 -0.06 0.10 -0.04 2.12 1.28 2di7A12 VAL 87 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.81 2di7A12 VAL 87 HG23 -0.54 0.01 -0.15 -0.04 0.95 0.23 2di7A12 ARG 88 H 0.02 0.36 0.18 -0.55 8.46 8.48 2di7A12 ARG 88 HA 0.01 0.11 0.82 -0.75 4.34 4.52 2di7A12 ARG 88 HB2 -0.01 0.10 0.14 -0.04 1.90 2.09 2di7A12 ARG 88 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.72 2di7A12 ARG 88 HG2 -0.08 -0.02 -0.06 -0.04 1.67 1.46 2di7A12 ARG 88 HG3 -0.10 0.06 -0.04 -0.04 1.67 1.54 2di7A12 ARG 88 HD2 -0.15 -0.06 -0.23 -0.04 3.22 2.74 2di7A12 ARG 88 HD3 -0.08 -0.11 -0.90 -0.04 3.22 2.10 2di7A12 TYR 89 H -0.07 0.25 0.03 -0.55 8.29 7.96 2di7A12 TYR 89 HA 0.02 0.30 0.71 -0.75 4.56 4.84 2di7A12 TYR 89 HB2 0.02 -0.00 -0.24 -0.04 3.06 2.80 2di7A12 TYR 89 HB3 0.02 -0.09 -0.30 -0.04 2.98 2.56 2di7A12 TYR 89 HD2 0.02 -0.04 -0.33 -0.04 7.15 6.76 2di7A12 TYR 89 HE2 0.02 0.12 -0.12 -0.04 6.85 6.83 2di7A12 ARG 90 H 0.15 0.30 0.08 -0.55 8.46 8.44 2di7A12 ARG 90 HA -0.08 0.11 0.63 -0.75 4.34 4.25 2di7A12 ARG 90 HB2 0.39 -0.03 -0.05 -0.04 1.90 2.17 2di7A12 ARG 90 HB3 0.09 0.06 -0.21 -0.04 1.80 1.70 2di7A12 ARG 90 HG2 0.07 0.03 -0.11 -0.04 1.67 1.62 2di7A12 ARG 90 HG3 0.08 -0.03 0.02 -0.04 1.67 1.70 2di7A12 ARG 90 HD2 0.10 0.03 -0.28 -0.04 3.22 3.03 2di7A12 ARG 90 HD3 0.10 -0.01 -0.26 -0.04 3.22 3.01 2di7A12 MET 91 H 0.08 0.04 0.11 -0.55 8.47 8.15 2di7A12 MET 91 HA 0.14 0.29 1.00 -0.75 4.52 5.20 2di7A12 MET 91 HB2 0.11 -0.04 -0.09 -0.04 2.15 2.09 2di7A12 MET 91 HB3 0.07 -0.00 0.08 -0.04 2.03 2.14 2di7A12 MET 91 HG2 0.11 0.01 -0.13 -0.04 2.63 2.58 2di7A12 MET 91 HG3 0.10 0.14 0.11 -0.04 2.56 2.86 2di7A12 MET 91 HE3 0.10 0.02 -0.05 -0.04 2.10 2.13 2di7A12 TYR 92 H 0.07 -0.01 0.15 -0.55 8.29 7.96 2di7A12 TYR 92 HA 0.05 0.01 0.31 -0.75 4.56 4.18 2di7A12 TYR 92 HB2 0.03 0.19 -0.30 -0.04 3.06 2.94 2di7A12 TYR 92 HB3 0.03 0.01 0.23 -0.04 2.98 3.21 2di7A12 TYR 92 HD2 0.01 -0.06 -0.12 -0.04 7.15 6.94 2di7A12 TYR 92 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2di7A12 ALA 93 H 0.15 0.12 -0.16 -0.55 8.40 7.96 2di7A12 ALA 93 HA 0.09 0.04 0.57 -0.75 4.34 4.29 2di7A12 ALA 93 HB3 0.09 0.05 -0.14 -0.04 1.41 1.36 2di7A12 SER 94 H 0.03 0.10 0.08 -0.55 8.46 8.13 2di7A12 SER 94 HA -0.15 0.02 0.36 -0.75 4.49 3.97 2di7A12 SER 94 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2di7A12 SER 94 HB3 -0.07 0.04 -0.06 -0.04 3.93 3.80 2di7A12 TYR 95 H -0.60 0.18 0.22 -0.55 8.29 7.53 2di7A12 TYR 95 HA -0.02 0.13 0.95 -0.75 4.56 4.86 2di7A12 TYR 95 HB2 0.00 -0.08 -0.11 -0.04 3.06 2.83 2di7A12 TYR 95 HB3 0.01 0.08 -0.02 -0.04 2.98 3.01 2di7A12 TYR 95 HD2 -0.00 0.09 -0.15 -0.04 7.15 7.05 2di7A12 TYR 95 HE2 -0.02 0.03 0.01 -0.04 6.85 6.82 2di7A12 LYS 96 H 0.08 0.07 0.14 -0.55 8.42 8.15 2di7A12 LYS 96 HA -0.01 0.22 0.84 -0.75 4.32 4.62 2di7A12 LYS 96 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 2di7A12 LYS 96 HB3 0.02 -0.09 0.13 -0.04 1.79 1.80 2di7A12 LYS 96 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 2di7A12 LYS 96 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2di7A12 LYS 96 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2di7A12 LYS 96 HD3 0.01 0.05 -0.24 -0.04 1.68 1.46 2di7A12 LYS 96 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2di7A12 LYS 96 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2di7A12 ASN 97 H 0.06 0.03 0.17 -0.55 8.53 8.24 2di7A12 ASN 97 HA 0.07 0.25 0.86 -0.75 4.76 5.19 2di7A12 ASN 97 HB2 0.02 -0.18 0.05 -0.04 2.88 2.73 2di7A12 ASN 97 HB3 0.02 0.07 -0.04 -0.04 2.79 2.81 2di7A12 ASN 97 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.90 2di7A12 ASN 97 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.64 2di7A12 LEU 98 H 0.05 0.37 0.21 -0.55 8.37 8.45 2di7A12 LEU 98 HA 0.00 0.09 0.91 -0.75 4.35 4.60 2di7A12 LEU 98 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2di7A12 LEU 98 HB3 -0.02 -0.00 -0.09 -0.04 1.64 1.48 2di7A12 LEU 98 HG -0.20 0.07 -0.08 -0.04 1.64 1.39 2di7A12 LEU 98 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2di7A12 LEU 98 HD23 0.04 0.01 -0.30 -0.04 0.89 0.60 2di7A12 LYS 99 H -0.01 0.13 0.11 -0.55 8.42 8.09 2di7A12 LYS 99 HA 0.01 0.21 1.12 -0.75 4.32 4.90 2di7A12 LYS 99 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 2di7A12 LYS 99 HB3 -0.00 0.05 0.28 -0.04 1.79 2.08 2di7A12 LYS 99 HG2 0.02 0.06 -0.20 -0.04 1.46 1.30 2di7A12 LYS 99 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 2di7A12 LYS 99 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.49 2di7A12 LYS 99 HD3 0.01 -0.04 -0.14 -0.04 1.68 1.47 2di7A12 LYS 99 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 2di7A12 LYS 99 HE3 0.01 0.07 -0.06 -0.04 2.99 2.96 2di7A12 VAL 100 H 0.02 0.27 0.22 -0.55 8.24 8.19 2di7A12 VAL 100 HA -0.04 0.17 0.79 -0.75 4.13 4.30 2di7A12 VAL 100 HB -0.02 -0.05 0.07 -0.04 2.12 2.08 2di7A12 VAL 100 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 2di7A12 VAL 100 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.73 2di7A12 GLU 101 H 0.01 0.36 0.35 -0.55 8.60 8.77 2di7A12 GLU 101 HA 0.07 0.05 0.92 -0.75 4.29 4.58 2di7A12 GLU 101 HB2 0.01 0.12 0.05 -0.04 2.09 2.24 2di7A12 GLU 101 HB3 0.02 -0.02 -0.09 -0.04 1.99 1.86 2di7A12 GLU 101 HG2 0.08 -0.03 0.01 -0.04 2.34 2.36 2di7A12 GLU 101 HG3 0.03 0.06 -0.42 -0.04 2.34 1.96 2di7A12 ILE 102 H 0.08 0.18 0.09 -0.55 8.25 8.06 2di7A12 ILE 102 HA 0.04 0.39 1.06 -0.75 4.18 4.93 2di7A12 ILE 102 HB 0.07 -0.10 0.15 -0.04 1.89 1.97 2di7A12 ILE 102 HG12 0.12 0.02 -0.12 -0.04 1.49 1.47 2di7A12 ILE 102 HG13 0.11 0.16 -0.36 -0.04 1.21 1.07 2di7A12 ILE 102 HG23 0.00 0.06 -0.05 -0.04 0.93 0.91 2di7A12 ILE 102 HD13 0.08 -0.04 -0.23 -0.04 0.88 0.65 2di7A12 LYS 103 H 0.01 0.32 0.12 -0.55 8.42 8.31 2di7A12 LYS 103 HA -0.04 0.24 0.77 -0.75 4.32 4.53 2di7A12 LYS 103 HB2 -0.12 -0.01 -0.15 -0.04 1.87 1.56 2di7A12 LYS 103 HB3 -0.19 -0.09 -0.21 -0.04 1.79 1.26 2di7A12 LYS 103 HG2 -0.65 0.11 -0.23 -0.04 1.46 0.66 2di7A12 LYS 103 HG3 -0.78 0.11 -0.39 -0.04 1.46 0.35 2di7A12 LYS 103 HD2 -0.14 -0.03 -0.30 -0.04 1.69 1.17 2di7A12 LYS 103 HD3 -0.10 -0.10 -0.38 -0.04 1.68 1.07 2di7A12 LYS 103 HE2 -0.15 0.09 -0.16 -0.04 2.99 2.73 2di7A12 LYS 103 HE3 -0.05 0.01 -0.17 -0.04 2.99 2.74 2di7A12 PHE 104 H 0.07 0.50 0.05 -0.55 8.34 8.41 2di7A12 PHE 104 HA -0.02 0.12 0.81 -0.75 4.62 4.78 2di7A12 PHE 104 HB2 0.07 0.06 -0.03 -0.04 3.15 3.21 2di7A12 PHE 104 HB3 0.06 0.08 0.00 -0.04 3.06 3.16 2di7A12 PHE 104 HD2 -0.05 0.15 0.03 -0.04 7.28 7.37 2di7A12 PHE 104 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 2di7A12 PHE 104 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.14 2di7A12 GLN 105 H -0.27 0.21 0.09 -0.55 8.47 7.95 2di7A12 GLN 105 HA -0.32 0.03 0.30 -0.75 4.36 3.63 2di7A12 GLN 105 HB2 -1.08 0.22 -0.10 -0.04 2.15 1.15 2di7A12 GLN 105 HB3 -0.44 0.01 0.20 -0.04 2.02 1.75 2di7A12 GLN 105 HG2 -1.06 -0.04 -0.05 -0.04 2.40 1.20 2di7A12 GLN 105 HG3 -1.38 0.03 -0.08 -0.04 2.39 0.92 2di7A12 GLN 105 HE21 -0.09 0.02 0.02 -0.04 6.97 6.87 2di7A12 GLN 105 HE22 -0.09 -0.01 0.02 -0.04 7.69 7.57 2di7A12 GLY 106 H -0.15 -0.06 -0.44 -0.55 8.43 7.23 2di7A12 GLY 106 HA2 -0.09 -0.00 0.16 -0.51 4.01 3.57 2di7A12 GLY 106 HA3 -0.09 0.14 0.52 -0.51 4.01 4.07 2di7A12 GLN 107 H -0.08 -0.10 -0.30 -0.55 8.47 7.44 2di7A12 GLN 107 HA 0.03 0.24 0.76 -0.75 4.36 4.64 2di7A12 GLN 107 HB2 0.06 0.15 0.06 -0.04 2.15 2.38 2di7A12 GLN 107 HB3 0.09 -0.02 0.01 -0.04 2.02 2.07 2di7A12 GLN 107 HG2 0.03 -0.11 -0.03 -0.04 2.40 2.24 2di7A12 GLN 107 HG3 -0.04 0.11 -0.70 -0.04 2.39 1.73 2di7A12 GLN 107 HE21 -0.14 0.14 -0.12 -0.04 6.97 6.82 2di7A12 GLN 107 HE22 -0.02 -0.09 -0.03 -0.04 7.69 7.50 2di7A12 HIS 108 H 0.16 0.25 0.09 -0.55 8.41 8.36 2di7A12 HIS 108 HA 0.04 0.04 0.53 -0.75 4.63 4.48 2di7A12 HIS 108 HB2 -0.00 0.01 0.07 -0.04 3.26 3.29 2di7A12 HIS 108 HB3 -0.02 0.13 0.04 -0.04 3.20 3.32 2di7A12 HIS 108 HD2 -0.01 0.11 -0.02 -0.04 6.97 7.00 2di7A12 HIS 108 HE1 -0.04 -0.11 -0.19 -0.04 7.75 7.37 2di7A12 VAL 109 H 0.12 0.20 0.29 -0.55 8.24 8.31 2di7A12 VAL 109 HA 0.11 0.07 0.56 -0.75 4.13 4.12 2di7A12 VAL 109 HB 0.01 -0.09 -0.01 -0.04 2.12 1.99 2di7A12 VAL 109 HG13 -0.01 0.06 -0.02 -0.04 0.97 0.95 2di7A12 VAL 109 HG23 0.16 -0.02 -0.20 -0.04 0.95 0.85 2di7A12 ALA 110 H 0.09 -0.07 0.19 -0.55 8.40 8.06 2di7A12 ALA 110 HA 0.06 0.43 0.91 -0.75 4.34 4.99 2di7A12 ALA 110 HB3 0.18 -0.05 0.09 -0.04 1.41 1.59 2di7A12 LYS 111 H 0.03 0.14 0.15 -0.55 8.42 8.19 2di7A12 LYS 111 HA -0.16 0.11 0.34 -0.75 4.32 3.86 2di7A12 LYS 111 HB2 -0.17 -0.08 0.09 -0.04 1.87 1.67 2di7A12 LYS 111 HB3 -0.27 0.04 0.03 -0.04 1.79 1.56 2di7A12 LYS 111 HG2 0.00 0.01 0.08 -0.04 1.46 1.52 2di7A12 LYS 111 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 2di7A12 LYS 111 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2di7A12 LYS 111 HD3 -0.06 0.00 0.05 -0.04 1.68 1.63 2di7A12 LYS 111 HE2 -0.10 0.08 0.07 -0.04 2.99 2.99 2di7A12 LYS 111 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 2di7A12 SER 112 H -0.49 -0.21 -0.92 -0.55 8.46 6.30 2di7A12 SER 112 HA -0.60 -0.13 -0.05 -0.75 4.49 2.96 2di7A12 SER 112 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 2di7A12 SER 112 HB3 0.07 0.01 0.07 -0.04 3.93 4.03 2di7A12 PRO 113 HA -0.02 -0.03 0.46 -0.51 4.44 4.34 2di7A12 PRO 113 HB2 -0.02 0.06 -0.11 -0.04 2.28 2.16 2di7A12 PRO 113 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 2di7A12 PRO 113 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 2di7A12 PRO 113 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2di7A12 PRO 113 HD2 -0.24 0.16 0.35 -0.04 3.68 3.92 2di7A12 PRO 113 HD3 -0.22 0.05 0.20 -0.04 3.65 3.64 2di7A12 TYR 114 H 0.06 0.53 0.28 -0.55 8.29 8.61 2di7A12 TYR 114 HA -0.04 0.16 0.71 -0.75 4.56 4.63 2di7A12 TYR 114 HB2 -0.08 0.01 0.19 -0.04 3.06 3.13 2di7A12 TYR 114 HB3 -0.07 0.02 -0.05 -0.04 2.98 2.85 2di7A12 TYR 114 HD2 -0.07 0.02 -0.04 -0.04 7.15 7.02 2di7A12 TYR 114 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.76 2di7A12 ILE 115 H 0.09 0.21 0.13 -0.55 8.25 8.13 2di7A12 ILE 115 HA 0.03 0.17 0.94 -0.75 4.18 4.56 2di7A12 ILE 115 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 2di7A12 ILE 115 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.35 2di7A12 ILE 115 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 2di7A12 ILE 115 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2di7A12 ILE 115 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 2di7A12 LEU 116 H 0.02 0.39 0.16 -0.55 8.37 8.40 2di7A12 LEU 116 HA 0.02 0.07 0.93 -0.75 4.35 4.62 2di7A12 LEU 116 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 2di7A12 LEU 116 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 2di7A12 LEU 116 HG 0.01 0.08 -0.45 -0.04 1.64 1.24 2di7A12 LEU 116 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.60 2di7A12 LEU 116 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 2di7A12 LYS 117 H 0.02 -0.02 0.15 -0.55 8.42 8.02 2di7A12 LYS 117 HA 0.04 0.19 1.04 -0.75 4.32 4.84 2di7A12 LYS 117 HB2 0.02 0.09 0.05 -0.04 1.87 2.00 2di7A12 LYS 117 HB3 0.02 -0.01 -0.08 -0.04 1.79 1.68 2di7A12 LYS 117 HG2 0.01 -0.17 0.07 -0.04 1.46 1.33 2di7A12 LYS 117 HG3 0.01 0.11 -0.12 -0.04 1.46 1.42 2di7A12 LYS 117 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 2di7A12 LYS 117 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 2di7A12 LYS 117 HE2 0.01 0.02 -0.10 -0.04 2.99 2.89 2di7A12 LYS 117 HE3 0.01 -0.07 -0.21 -0.04 2.99 2.68 2di7A12 GLY 118 H 0.01 -0.09 0.11 -0.55 8.43 7.92 2di7A12 GLY 118 HA2 0.01 -0.07 0.38 -0.51 4.01 3.83 2di7A12 GLY 118 HA3 0.01 0.27 0.91 -0.51 4.01 4.70 2di7A12 SER 119 H 0.00 0.10 0.14 -0.55 8.46 8.16 2di7A12 SER 119 HA 0.00 0.09 0.63 -0.75 4.49 4.46 2di7A12 SER 119 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 2di7A12 SER 119 HB3 0.00 0.03 0.27 -0.04 3.93 4.18 2di7A12 GLY 120 H 0.00 0.39 0.12 -0.55 8.43 8.39 2di7A12 GLY 120 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2di7A12 GLY 120 HA3 -0.00 0.11 0.54 -0.51 4.01 4.15 2di7A12 PRO 121 HA -0.00 0.07 0.39 -0.51 4.44 4.38 2di7A12 PRO 121 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.28 2di7A12 PRO 121 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2di7A12 PRO 121 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.96 2di7A12 PRO 121 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2di7A12 PRO 121 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 2di7A12 PRO 121 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2di7A12 SER 122 H -0.00 0.10 0.09 -0.55 8.46 8.10 2di7A12 SER 122 HA -0.00 0.06 0.39 -0.75 4.49 4.19 2di7A12 SER 122 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2di7A12 SER 122 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 2di7A12 SER 123 H -0.00 0.26 0.29 -0.55 8.46 8.46 2di7A12 SER 123 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2di7A12 SER 123 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 2di7A12 SER 123 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.80 2di7A12 GLY 124 H -0.00 0.15 0.05 -0.55 8.43 8.07 2di7A12 GLY 124 HA2 -0.00 0.04 0.19 -0.51 4.01 3.72 2di7A12 GLY 124 HA3 -0.00 0.07 0.16 -0.51 4.01 3.72