============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 38 0.900 -7.698 -4.551 8.348 -99.200 -91.000 TRP 39 1.040 -4.528 3.302 6.176 -99.200 -91.000 TRP6 39 1.020 -5.474 1.995 4.454 -99.200 -91.000 HIS 41 0.900 -8.639 7.163 8.673 -99.200 -91.000 TYR 50 0.840 -4.953 7.212 4.232 -99.200 -91.000 TYR 54 0.840 -1.155 -5.017 -4.754 -99.200 -91.000 TRP 55 1.040 7.686 -5.080 -3.942 -99.200 -91.000 TRP6 55 1.020 7.414 -3.275 -2.447 -99.200 -91.000 HIS 58 0.900 7.292 -13.188 -7.583 -99.200 -91.000 TYR 74 0.840 -10.321 4.920 10.458 -99.200 -91.000 TYR 87 0.840 1.909 -10.651 -3.863 -99.200 -91.000 PHE 88 1.000 8.774 -7.523 0.830 -99.200 -91.000 PHE 109 1.000 5.717 -15.671 3.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ee2A12 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2ee2A12 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.63 2ee2A12 SER 2 H -0.00 0.10 0.10 -0.55 8.46 8.11 2ee2A12 SER 2 HA -0.00 0.20 0.92 -0.75 4.49 4.86 2ee2A12 SER 2 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 2ee2A12 SER 2 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.86 2ee2A12 SER 3 H -0.00 0.11 0.15 -0.55 8.46 8.18 2ee2A12 SER 3 HA -0.00 0.09 0.65 -0.75 4.49 4.47 2ee2A12 SER 3 HB2 -0.00 0.08 0.05 -0.04 3.95 4.03 2ee2A12 SER 3 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 2ee2A12 GLY 4 H -0.00 0.13 0.19 -0.55 8.43 8.20 2ee2A12 GLY 4 HA2 -0.00 0.18 0.89 -0.51 4.01 4.57 2ee2A12 GLY 4 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2ee2A12 SER 5 H -0.00 0.09 0.15 -0.55 8.46 8.15 2ee2A12 SER 5 HA -0.00 0.18 0.73 -0.75 4.49 4.64 2ee2A12 SER 5 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2ee2A12 SER 5 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 2ee2A12 SER 6 H -0.00 0.24 0.18 -0.55 8.46 8.34 2ee2A12 SER 6 HA -0.00 0.12 0.72 -0.75 4.49 4.57 2ee2A12 SER 6 HB2 -0.00 0.07 -0.24 -0.04 3.95 3.73 2ee2A12 SER 6 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2ee2A12 GLY 7 H -0.00 0.13 -0.01 -0.55 8.43 8.00 2ee2A12 GLY 7 HA2 -0.00 0.08 0.39 -0.51 4.01 3.96 2ee2A12 GLY 7 HA3 -0.00 0.09 0.44 -0.51 4.01 4.02 2ee2A12 VAL 8 H -0.00 0.15 0.14 -0.55 8.24 7.97 2ee2A12 VAL 8 HA -0.01 0.18 0.87 -0.75 4.13 4.42 2ee2A12 VAL 8 HB -0.01 -0.02 0.04 -0.04 2.12 2.10 2ee2A12 VAL 8 HG13 -0.01 0.00 0.05 -0.04 0.97 0.98 2ee2A12 VAL 8 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2ee2A12 ALA 9 H -0.01 0.17 0.03 -0.55 8.40 8.04 2ee2A12 ALA 9 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2ee2A12 ALA 9 HB3 -0.01 0.06 -0.12 -0.04 1.41 1.31 2ee2A12 VAL 10 H -0.01 0.12 0.09 -0.55 8.24 7.89 2ee2A12 VAL 10 HA -0.01 -0.03 0.49 -0.75 4.13 3.83 2ee2A12 VAL 10 HB -0.01 0.10 0.07 -0.04 2.12 2.24 2ee2A12 VAL 10 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 2ee2A12 VAL 10 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 2ee2A12 ILE 11 H -0.01 0.04 0.26 -0.55 8.25 7.98 2ee2A12 ILE 11 HA -0.01 0.07 0.40 -0.75 4.18 3.89 2ee2A12 ILE 11 HB -0.01 0.02 0.13 -0.04 1.89 1.99 2ee2A12 ILE 11 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.50 2ee2A12 ILE 11 HG13 -0.01 0.01 -0.20 -0.04 1.21 0.97 2ee2A12 ILE 11 HG23 -0.01 0.02 0.11 -0.04 0.93 1.01 2ee2A12 ILE 11 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.81 2ee2A12 ASN 12 H -0.01 0.20 0.22 -0.55 8.53 8.40 2ee2A12 ASN 12 HA -0.01 0.15 0.69 -0.75 4.76 4.84 2ee2A12 ASN 12 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.76 2ee2A12 ASN 12 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.75 2ee2A12 ASN 12 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 2ee2A12 ASN 12 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 2ee2A12 SER 13 H -0.01 0.25 0.09 -0.55 8.46 8.25 2ee2A12 SER 13 HA -0.01 0.11 0.76 -0.75 4.49 4.60 2ee2A12 SER 13 HB2 -0.01 0.05 -0.15 -0.04 3.95 3.79 2ee2A12 SER 13 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 2ee2A12 ALA 14 H -0.01 0.30 0.13 -0.55 8.40 8.27 2ee2A12 ALA 14 HA -0.01 0.09 0.55 -0.75 4.34 4.21 2ee2A12 ALA 14 HB3 -0.01 0.00 -0.20 -0.04 1.41 1.16 2ee2A12 GLN 15 H -0.01 0.11 0.16 -0.55 8.47 8.18 2ee2A12 GLN 15 HA -0.01 0.16 0.66 -0.75 4.36 4.42 2ee2A12 GLN 15 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 2ee2A12 GLN 15 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 2ee2A12 GLN 15 HG2 -0.01 -0.08 0.20 -0.04 2.40 2.47 2ee2A12 GLN 15 HG3 -0.01 0.03 -0.00 -0.04 2.39 2.36 2ee2A12 GLN 15 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.91 2ee2A12 GLN 15 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2ee2A12 ASP 16 H -0.01 0.06 0.12 -0.55 8.40 8.01 2ee2A12 ASP 16 HA -0.01 0.24 0.68 -0.75 4.63 4.79 2ee2A12 ASP 16 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.57 2ee2A12 ASP 16 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 2ee2A12 ALA 17 H -0.01 0.25 0.09 -0.55 8.40 8.19 2ee2A12 ALA 17 HA -0.03 0.05 0.57 -0.75 4.34 4.18 2ee2A12 ALA 17 HB3 -0.02 0.06 -0.16 -0.04 1.41 1.25 2ee2A12 PRO 18 HA -0.02 -0.11 0.47 -0.51 4.44 4.27 2ee2A12 PRO 18 HB2 -0.03 0.19 0.01 -0.04 2.28 2.41 2ee2A12 PRO 18 HB3 -0.06 -0.08 0.05 -0.04 2.02 1.90 2ee2A12 PRO 18 HG2 -0.03 0.15 -0.67 -0.04 2.03 1.43 2ee2A12 PRO 18 HG3 -0.06 -0.04 0.11 -0.04 2.03 2.00 2ee2A12 PRO 18 HD2 -0.03 0.08 -0.34 -0.04 3.68 3.35 2ee2A12 PRO 18 HD3 -0.04 -0.05 0.09 -0.04 3.65 3.60 2ee2A12 SER 19 H -0.00 -0.05 0.28 -0.55 8.46 8.14 2ee2A12 SER 19 HA -0.00 0.27 0.93 -0.75 4.49 4.94 2ee2A12 SER 19 HB2 0.00 0.05 0.02 -0.04 3.95 3.97 2ee2A12 SER 19 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 2ee2A12 GLU 20 H 0.01 -0.13 0.20 -0.55 8.60 8.14 2ee2A12 GLU 20 HA 0.03 0.25 0.96 -0.75 4.29 4.77 2ee2A12 GLU 20 HB2 0.04 0.01 0.03 -0.04 2.09 2.12 2ee2A12 GLU 20 HB3 0.05 -0.14 0.07 -0.04 1.99 1.93 2ee2A12 GLU 20 HG2 0.06 -0.08 0.04 -0.04 2.34 2.32 2ee2A12 GLU 20 HG3 0.07 0.14 -0.03 -0.04 2.34 2.48 2ee2A12 ALA 21 H 0.05 0.17 0.19 -0.55 8.40 8.26 2ee2A12 ALA 21 HA 0.06 0.19 0.91 -0.75 4.34 4.75 2ee2A12 ALA 21 HB3 0.03 0.03 -0.12 -0.04 1.41 1.31 2ee2A12 PRO 22 HA 0.18 0.12 0.49 -0.51 4.44 4.72 2ee2A12 PRO 22 HB2 0.21 -0.10 0.12 -0.04 2.28 2.47 2ee2A12 PRO 22 HB3 0.31 0.24 0.10 -0.04 2.02 2.64 2ee2A12 PRO 22 HG2 0.01 0.14 0.09 -0.04 2.03 2.23 2ee2A12 PRO 22 HG3 0.02 -0.04 -0.09 -0.04 2.03 1.88 2ee2A12 PRO 22 HD2 0.05 0.22 0.20 -0.04 3.68 4.10 2ee2A12 PRO 22 HD3 0.14 0.08 0.18 -0.04 3.65 4.01 2ee2A12 THR 23 H 0.11 0.21 0.32 -0.55 8.28 8.38 2ee2A12 THR 23 HA 0.08 0.06 0.83 -0.75 4.39 4.61 2ee2A12 THR 23 HB 0.07 0.03 0.04 -0.04 4.32 4.42 2ee2A12 THR 23 HG23 0.06 -0.01 0.13 -0.04 1.22 1.36 2ee2A12 GLU 24 H 0.07 0.10 0.19 -0.55 8.60 8.42 2ee2A12 GLU 24 HA 0.06 0.04 0.36 -0.75 4.29 4.00 2ee2A12 GLU 24 HB2 0.07 0.17 -0.09 -0.04 2.09 2.20 2ee2A12 GLU 24 HB3 0.05 0.02 0.21 -0.04 1.99 2.22 2ee2A12 GLU 24 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 2ee2A12 GLU 24 HG3 0.05 -0.06 -0.12 -0.04 2.34 2.17 2ee2A12 VAL 25 H 0.11 -0.05 -0.18 -0.55 8.24 7.57 2ee2A12 VAL 25 HA 0.18 0.12 0.47 -0.75 4.13 4.14 2ee2A12 VAL 25 HB 0.13 -0.02 0.01 -0.04 2.12 2.20 2ee2A12 VAL 25 HG13 0.20 -0.02 -0.30 -0.04 0.97 0.82 2ee2A12 VAL 25 HG23 0.23 0.01 -0.03 -0.04 0.95 1.11 2ee2A12 GLY 26 H 0.18 0.70 0.30 -0.55 8.43 9.06 2ee2A12 GLY 26 HA2 0.09 0.17 0.94 -0.51 4.01 4.70 2ee2A12 GLY 26 HA3 0.12 0.02 0.32 -0.51 4.01 3.96 2ee2A12 VAL 27 H 0.08 0.23 0.13 -0.55 8.24 8.13 2ee2A12 VAL 27 HA 0.03 0.28 1.02 -0.75 4.13 4.71 2ee2A12 VAL 27 HB 0.01 -0.02 -0.15 -0.04 2.12 1.92 2ee2A12 VAL 27 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.66 2ee2A12 VAL 27 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 2ee2A12 LYS 28 H 0.02 0.77 0.28 -0.55 8.42 8.93 2ee2A12 LYS 28 HA 0.05 0.18 0.97 -0.75 4.32 4.77 2ee2A12 LYS 28 HB2 0.24 0.01 -0.03 -0.04 1.87 2.05 2ee2A12 LYS 28 HB3 0.14 -0.10 0.07 -0.04 1.79 1.86 2ee2A12 LYS 28 HG2 0.04 0.04 -0.05 -0.04 1.46 1.45 2ee2A12 LYS 28 HG3 0.05 0.03 -0.01 -0.04 1.46 1.48 2ee2A12 LYS 28 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.63 2ee2A12 LYS 28 HD3 0.07 -0.06 -0.13 -0.04 1.68 1.51 2ee2A12 LYS 28 HE2 0.01 0.07 -0.11 -0.04 2.99 2.93 2ee2A12 LYS 28 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2ee2A12 VAL 29 H 0.02 0.22 0.13 -0.55 8.24 8.06 2ee2A12 VAL 29 HA -0.01 0.09 0.84 -0.75 4.13 4.30 2ee2A12 VAL 29 HB 0.02 0.02 0.16 -0.04 2.12 2.27 2ee2A12 VAL 29 HG13 0.01 0.03 -0.17 -0.04 0.97 0.81 2ee2A12 VAL 29 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 2ee2A12 LEU 30 H -0.01 0.42 0.38 -0.55 8.37 8.62 2ee2A12 LEU 30 HA 0.00 0.12 0.64 -0.75 4.35 4.35 2ee2A12 LEU 30 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.57 2ee2A12 LEU 30 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 2ee2A12 LEU 30 HG -0.01 -0.01 -0.07 -0.04 1.64 1.50 2ee2A12 LEU 30 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2ee2A12 LEU 30 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2ee2A12 SER 31 H -0.02 0.63 0.33 -0.55 8.46 8.86 2ee2A12 SER 31 HA -0.00 0.23 0.64 -0.75 4.49 4.60 2ee2A12 SER 31 HB2 -0.01 0.09 -0.26 -0.04 3.95 3.74 2ee2A12 SER 31 HB3 -0.01 -0.15 -0.08 -0.04 3.93 3.64 2ee2A12 SER 32 H 0.00 0.24 0.08 -0.55 8.46 8.24 2ee2A12 SER 32 HA 0.01 -0.04 0.38 -0.75 4.49 4.08 2ee2A12 SER 32 HB2 0.02 0.04 0.00 -0.04 3.95 3.97 2ee2A12 SER 32 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 2ee2A12 SER 33 H -0.02 0.00 -0.53 -0.55 8.46 7.37 2ee2A12 SER 33 HA -0.05 0.21 0.72 -0.75 4.49 4.62 2ee2A12 SER 33 HB2 -0.01 0.02 0.06 -0.04 3.95 3.97 2ee2A12 SER 33 HB3 -0.03 -0.29 0.28 -0.04 3.93 3.86 2ee2A12 GLU 34 H -0.05 0.50 -0.29 -0.55 8.60 8.21 2ee2A12 GLU 34 HA -0.08 0.51 0.79 -0.75 4.29 4.76 2ee2A12 GLU 34 HB2 -0.03 -0.18 0.07 -0.04 2.09 1.91 2ee2A12 GLU 34 HB3 -0.03 0.06 0.02 -0.04 1.99 1.99 2ee2A12 GLU 34 HG2 -0.03 0.20 0.01 -0.04 2.34 2.48 2ee2A12 GLU 34 HG3 -0.03 -0.23 -0.66 -0.04 2.34 1.38 2ee2A12 ILE 35 H -0.11 0.44 0.19 -0.55 8.25 8.22 2ee2A12 ILE 35 HA -0.05 0.12 1.05 -0.75 4.18 4.54 2ee2A12 ILE 35 HB -0.16 -0.04 -0.06 -0.04 1.89 1.59 2ee2A12 ILE 35 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 2ee2A12 ILE 35 HG13 -0.10 -0.14 -0.68 -0.04 1.21 0.24 2ee2A12 ILE 35 HG23 -0.05 0.03 -0.27 -0.04 0.93 0.59 2ee2A12 ILE 35 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.51 2ee2A12 SER 36 H -0.04 0.58 0.34 -0.55 8.46 8.78 2ee2A12 SER 36 HA -0.12 0.25 0.97 -0.75 4.49 4.83 2ee2A12 SER 36 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.90 2ee2A12 SER 36 HB3 -0.09 -0.08 0.07 -0.04 3.93 3.79 2ee2A12 VAL 37 H -0.16 0.52 0.19 -0.55 8.24 8.25 2ee2A12 VAL 37 HA -0.07 0.31 1.09 -0.75 4.13 4.70 2ee2A12 VAL 37 HB 0.27 -0.10 0.08 -0.04 2.12 2.34 2ee2A12 VAL 37 HG13 0.26 0.04 -0.22 -0.04 0.97 1.01 2ee2A12 VAL 37 HG23 0.00 -0.00 -0.34 -0.04 0.95 0.57 2ee2A12 HIS 38 H -0.08 0.44 0.10 -0.55 8.41 8.33 2ee2A12 HIS 38 HA -0.33 0.18 0.99 -0.75 4.63 4.71 2ee2A12 HIS 38 HB2 -0.06 -0.01 0.09 -0.04 3.26 3.23 2ee2A12 HIS 38 HB3 -0.18 0.06 -0.01 -0.04 3.20 3.02 2ee2A12 HIS 38 HD2 -0.01 -0.01 -0.22 -0.04 6.97 6.68 2ee2A12 HIS 38 HE1 -0.06 0.01 -0.11 -0.04 7.75 7.55 2ee2A12 TRP 39 H -0.68 0.49 0.27 -0.55 7.97 7.51 2ee2A12 TRP 39 HA 0.05 0.13 0.89 -0.75 4.62 4.93 2ee2A12 TRP 39 HB2 0.03 -0.07 0.08 -0.04 3.23 3.23 2ee2A12 TRP 39 HB3 0.02 -0.05 -0.08 -0.04 3.23 3.08 2ee2A12 TRP 39 HD1 -0.15 0.05 -0.46 -0.04 7.22 6.62 2ee2A12 TRP 39 HE1 -1.72 -0.01 -0.15 -0.04 10.20 8.27 2ee2A12 TRP 39 HE3 -0.03 -0.14 -0.28 -0.04 7.59 7.10 2ee2A12 TRP 39 HZ2 -0.21 0.14 -0.12 -0.04 7.44 7.21 2ee2A12 TRP 39 HZ3 -0.04 -0.14 0.06 -0.04 7.13 6.96 2ee2A12 TRP 39 HH2 -0.00 -0.04 -0.33 -0.04 7.19 6.77 2ee2A12 GLU 40 H 0.36 0.14 0.04 -0.55 8.60 8.60 2ee2A12 GLU 40 HA 0.12 0.14 0.90 -0.75 4.29 4.70 2ee2A12 GLU 40 HB2 0.13 0.10 0.01 -0.04 2.09 2.28 2ee2A12 GLU 40 HB3 0.17 -0.07 0.06 -0.04 1.99 2.11 2ee2A12 GLU 40 HG2 0.14 0.08 -0.05 -0.04 2.34 2.47 2ee2A12 GLU 40 HG3 0.07 -0.00 0.01 -0.04 2.34 2.38 2ee2A12 HIS 41 H 0.23 0.14 0.10 -0.55 8.41 8.34 2ee2A12 HIS 41 HA 0.16 0.04 0.33 -0.75 4.63 4.40 2ee2A12 HIS 41 HB2 0.14 -0.05 0.08 -0.04 3.26 3.39 2ee2A12 HIS 41 HB3 0.05 0.06 -0.15 -0.04 3.20 3.12 2ee2A12 HIS 41 HD2 -0.39 -0.03 -0.14 -0.04 6.97 6.37 2ee2A12 HIS 41 HE1 -0.73 -0.02 -0.09 -0.04 7.75 6.87 2ee2A12 VAL 42 H 0.35 0.13 0.12 -0.55 8.24 8.29 2ee2A12 VAL 42 HA 0.16 0.10 0.55 -0.75 4.13 4.18 2ee2A12 VAL 42 HB 0.09 -0.14 -0.03 -0.04 2.12 2.00 2ee2A12 VAL 42 HG13 0.20 0.06 -0.21 -0.04 0.97 0.99 2ee2A12 VAL 42 HG23 0.10 0.04 0.06 -0.04 0.95 1.11 2ee2A12 LEU 43 H 0.09 0.18 0.12 -0.55 8.37 8.21 2ee2A12 LEU 43 HA 0.07 0.10 0.24 -0.75 4.35 4.01 2ee2A12 LEU 43 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 2ee2A12 LEU 43 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 2ee2A12 LEU 43 HG 0.05 -0.11 0.08 -0.04 1.64 1.62 2ee2A12 LEU 43 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 2ee2A12 LEU 43 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2ee2A12 GLU 44 H 0.05 -0.07 -0.83 -0.55 8.60 7.20 2ee2A12 GLU 44 HA 0.01 0.04 0.49 -0.75 4.29 4.08 2ee2A12 GLU 44 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 2ee2A12 GLU 44 HB3 -0.02 -0.11 0.01 -0.04 1.99 1.83 2ee2A12 GLU 44 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2ee2A12 GLU 44 HG3 0.00 -0.22 0.18 -0.04 2.34 2.26 2ee2A12 LYS 45 H 0.00 0.22 0.25 -0.55 8.42 8.34 2ee2A12 LYS 45 HA -0.02 0.22 0.59 -0.75 4.32 4.36 2ee2A12 LYS 45 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 2ee2A12 LYS 45 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2ee2A12 LYS 45 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 2ee2A12 LYS 45 HG3 -0.01 0.04 0.05 -0.04 1.46 1.51 2ee2A12 LYS 45 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2ee2A12 LYS 45 HD3 0.02 -0.02 0.00 -0.04 1.68 1.63 2ee2A12 LYS 45 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 2ee2A12 LYS 45 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2ee2A12 ILE 46 H -0.02 -0.05 -0.45 -0.55 8.25 7.17 2ee2A12 ILE 46 HA -0.03 0.21 0.62 -0.75 4.18 4.23 2ee2A12 ILE 46 HB -0.03 -0.03 -0.04 -0.04 1.89 1.75 2ee2A12 ILE 46 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.31 2ee2A12 ILE 46 HG13 -0.03 -0.10 -0.13 -0.04 1.21 0.91 2ee2A12 ILE 46 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 2ee2A12 ILE 46 HD13 -0.04 0.00 -0.58 -0.04 0.88 0.22 2ee2A12 VAL 47 H -0.07 0.08 -0.33 -0.55 8.24 7.37 2ee2A12 VAL 47 HA -0.11 -0.11 0.11 -0.75 4.13 3.27 2ee2A12 VAL 47 HB -0.31 -0.04 -0.11 -0.04 2.12 1.63 2ee2A12 VAL 47 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 2ee2A12 VAL 47 HG23 -0.24 0.04 -0.21 -0.04 0.95 0.50 2ee2A12 GLU 48 H -0.12 0.20 -0.20 -0.55 8.60 7.92 2ee2A12 GLU 48 HA -0.06 0.16 0.66 -0.75 4.29 4.30 2ee2A12 GLU 48 HB2 -0.07 0.18 0.40 -0.04 2.09 2.56 2ee2A12 GLU 48 HB3 -0.04 0.00 0.06 -0.04 1.99 1.97 2ee2A12 GLU 48 HG2 -0.05 0.05 0.13 -0.04 2.34 2.43 2ee2A12 GLU 48 HG3 -0.04 -0.26 0.21 -0.04 2.34 2.22 2ee2A12 SER 49 H -0.16 0.30 0.25 -0.55 8.46 8.30 2ee2A12 SER 49 HA -0.04 0.12 0.52 -0.75 4.49 4.33 2ee2A12 SER 49 HB2 0.04 0.02 0.01 -0.04 3.95 3.98 2ee2A12 SER 49 HB3 0.01 0.04 -0.20 -0.04 3.93 3.74 2ee2A12 TYR 50 H 0.16 0.39 0.14 -0.55 8.29 8.43 2ee2A12 TYR 50 HA -0.17 0.32 1.00 -0.75 4.56 4.96 2ee2A12 TYR 50 HB2 -0.05 0.07 0.11 -0.04 3.06 3.15 2ee2A12 TYR 50 HB3 -0.80 -0.06 -0.12 -0.04 2.98 1.96 2ee2A12 TYR 50 HD2 -0.13 -0.00 -0.19 -0.04 7.15 6.78 2ee2A12 TYR 50 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 2ee2A12 GLN 51 H -0.10 0.76 0.31 -0.55 8.47 8.89 2ee2A12 GLN 51 HA -0.02 0.14 0.58 -0.75 4.36 4.30 2ee2A12 GLN 51 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 2ee2A12 GLN 51 HB3 -0.05 0.02 0.18 -0.04 2.02 2.13 2ee2A12 GLN 51 HG2 -0.01 0.00 -0.31 -0.04 2.40 2.05 2ee2A12 GLN 51 HG3 -0.01 -0.04 -0.23 -0.04 2.39 2.07 2ee2A12 GLN 51 HE21 -0.03 0.01 -0.08 -0.04 6.97 6.83 2ee2A12 GLN 51 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.48 2ee2A12 ILE 52 H -0.00 0.67 0.35 -0.55 8.25 8.71 2ee2A12 ILE 52 HA -0.06 0.33 0.89 -0.75 4.18 4.59 2ee2A12 ILE 52 HB 0.07 -0.04 0.26 -0.04 1.89 2.14 2ee2A12 ILE 52 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.32 2ee2A12 ILE 52 HG13 -0.40 -0.04 -0.14 -0.04 1.21 0.59 2ee2A12 ILE 52 HG23 0.10 -0.02 -0.23 -0.04 0.93 0.74 2ee2A12 ILE 52 HD13 -0.13 0.06 0.06 -0.04 0.88 0.83 2ee2A12 ARG 53 H 0.07 0.58 0.35 -0.55 8.46 8.91 2ee2A12 ARG 53 HA 0.09 0.29 0.85 -0.75 4.34 4.82 2ee2A12 ARG 53 HB2 0.08 -0.04 0.04 -0.04 1.90 1.94 2ee2A12 ARG 53 HB3 0.25 -0.05 0.09 -0.04 1.80 2.05 2ee2A12 ARG 53 HG2 0.29 -0.06 -0.16 -0.04 1.67 1.71 2ee2A12 ARG 53 HG3 0.03 0.18 -0.09 -0.04 1.67 1.75 2ee2A12 ARG 53 HD2 0.08 -0.06 -0.06 -0.04 3.22 3.15 2ee2A12 ARG 53 HD3 -0.14 0.01 -0.05 -0.04 3.22 2.99 2ee2A12 TYR 54 H -0.09 0.55 0.15 -0.55 8.29 8.35 2ee2A12 TYR 54 HA 0.10 0.45 0.68 -0.75 4.56 5.04 2ee2A12 TYR 54 HB2 -0.02 -0.08 -0.23 -0.04 3.06 2.68 2ee2A12 TYR 54 HB3 0.01 -0.00 -0.33 -0.04 2.98 2.62 2ee2A12 TYR 54 HD2 -0.06 0.06 -0.25 -0.04 7.15 6.87 2ee2A12 TYR 54 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.71 2ee2A12 TRP 55 H -0.01 0.31 0.07 -0.55 7.97 7.79 2ee2A12 TRP 55 HA 0.18 0.09 0.71 -0.75 4.62 4.85 2ee2A12 TRP 55 HB2 -0.01 0.04 -0.17 -0.04 3.23 3.05 2ee2A12 TRP 55 HB3 -0.01 0.01 -0.26 -0.04 3.23 2.93 2ee2A12 TRP 55 HD1 0.01 0.33 -0.59 -0.04 7.22 6.93 2ee2A12 TRP 55 HE1 -0.10 0.04 -0.15 -0.04 10.20 9.95 2ee2A12 TRP 55 HE3 0.04 -0.08 -0.28 -0.04 7.59 7.23 2ee2A12 TRP 55 HZ2 -0.33 -0.02 -0.05 -0.04 7.44 6.99 2ee2A12 TRP 55 HZ3 0.03 0.03 -0.13 -0.04 7.13 7.02 2ee2A12 TRP 55 HH2 -0.06 -0.01 -0.07 -0.04 7.19 7.01 2ee2A12 ALA 56 H 0.15 0.13 0.10 -0.55 8.40 8.24 2ee2A12 ALA 56 HA -0.70 0.29 0.67 -0.75 4.34 3.84 2ee2A12 ALA 56 HB3 -0.72 -0.02 0.09 -0.04 1.41 0.73 2ee2A12 ALA 57 H -0.26 0.53 0.22 -0.55 8.40 8.34 2ee2A12 ALA 57 HA 0.40 0.09 0.31 -0.75 4.34 4.39 2ee2A12 ALA 57 HB3 0.09 0.00 0.08 -0.04 1.41 1.54 2ee2A12 HIS 58 H 0.20 0.00 -0.19 -0.55 8.41 7.88 2ee2A12 HIS 58 HA 0.05 0.06 0.40 -0.75 4.63 4.39 2ee2A12 HIS 58 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 2ee2A12 HIS 58 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.20 2ee2A12 HIS 58 HD2 -0.18 -0.04 0.03 -0.04 6.97 6.73 2ee2A12 HIS 58 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2ee2A12 ASP 59 H -0.55 -0.02 -0.49 -0.55 8.40 6.80 2ee2A12 ASP 59 HA -0.09 0.01 0.41 -0.75 4.63 4.20 2ee2A12 ASP 59 HB2 -0.10 0.05 0.08 -0.04 2.71 2.70 2ee2A12 ASP 59 HB3 0.05 0.03 0.00 -0.04 2.70 2.75 2ee2A12 LYS 60 H -0.03 0.07 0.13 -0.55 8.42 8.04 2ee2A12 LYS 60 HA -0.09 0.31 0.90 -0.75 4.32 4.68 2ee2A12 LYS 60 HB2 -0.08 -0.07 0.09 -0.04 1.87 1.77 2ee2A12 LYS 60 HB3 -0.11 -0.07 0.10 -0.04 1.79 1.66 2ee2A12 LYS 60 HG2 -0.02 0.07 -0.19 -0.04 1.46 1.28 2ee2A12 LYS 60 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 2ee2A12 LYS 60 HD2 -0.04 0.06 0.03 -0.04 1.69 1.70 2ee2A12 LYS 60 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 2ee2A12 LYS 60 HE2 -0.06 -0.09 0.03 -0.04 2.99 2.83 2ee2A12 LYS 60 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 2ee2A12 GLU 61 H -0.39 0.23 0.12 -0.55 8.60 8.01 2ee2A12 GLU 61 HA -1.13 0.12 0.32 -0.75 4.29 2.84 2ee2A12 GLU 61 HB2 -0.43 -0.04 0.12 -0.04 2.09 1.70 2ee2A12 GLU 61 HB3 -0.51 0.06 -0.04 -0.04 1.99 1.47 2ee2A12 GLU 61 HG2 -0.67 0.02 0.00 -0.04 2.34 1.65 2ee2A12 GLU 61 HG3 -2.05 0.04 0.00 -0.04 2.34 0.30 2ee2A12 GLU 62 H -0.22 0.02 -0.30 -0.55 8.60 7.55 2ee2A12 GLU 62 HA -0.15 0.12 0.38 -0.75 4.29 3.89 2ee2A12 GLU 62 HB2 -0.08 0.05 0.01 -0.04 2.09 2.03 2ee2A12 GLU 62 HB3 -0.11 -0.00 0.07 -0.04 1.99 1.90 2ee2A12 GLU 62 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 2ee2A12 GLU 62 HG3 -0.11 -0.20 -0.05 -0.04 2.34 1.94 2ee2A12 ALA 63 H -0.13 0.17 -0.37 -0.55 8.40 7.52 2ee2A12 ALA 63 HA -0.06 0.17 0.67 -0.75 4.34 4.37 2ee2A12 ALA 63 HB3 -0.03 -0.04 0.12 -0.04 1.41 1.42 2ee2A12 ALA 64 H -0.16 0.31 -0.66 -0.55 8.40 7.34 2ee2A12 ALA 64 HA 0.07 -0.05 0.51 -0.75 4.34 4.12 2ee2A12 ALA 64 HB3 -0.13 -0.00 0.01 -0.04 1.41 1.25 2ee2A12 ASN 65 H -0.23 0.20 0.33 -0.55 8.53 8.27 2ee2A12 ASN 65 HA -0.14 0.10 0.48 -0.75 4.76 4.44 2ee2A12 ASN 65 HB2 -1.14 0.01 0.12 -0.04 2.88 1.83 2ee2A12 ASN 65 HB3 -0.19 -0.07 0.17 -0.04 2.79 2.66 2ee2A12 ASN 65 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 2ee2A12 ASN 65 HD22 0.04 -0.02 0.09 -0.04 7.74 7.82 2ee2A12 ARG 66 H -0.07 0.19 0.17 -0.55 8.46 8.19 2ee2A12 ARG 66 HA 0.04 0.36 0.58 -0.75 4.34 4.57 2ee2A12 ARG 66 HB2 0.01 -0.08 -0.23 -0.04 1.90 1.56 2ee2A12 ARG 66 HB3 -0.02 0.16 -0.25 -0.04 1.80 1.64 2ee2A12 ARG 66 HG2 -0.03 -0.05 -0.00 -0.04 1.67 1.55 2ee2A12 ARG 66 HG3 -0.01 -0.06 -0.11 -0.04 1.67 1.46 2ee2A12 ARG 66 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.03 2ee2A12 ARG 66 HD3 -0.03 -0.00 -0.13 -0.04 3.22 3.02 2ee2A12 VAL 67 H 0.13 0.48 0.21 -0.55 8.24 8.51 2ee2A12 VAL 67 HA 0.08 0.16 1.02 -0.75 4.13 4.64 2ee2A12 VAL 67 HB 0.12 -0.02 0.16 -0.04 2.12 2.34 2ee2A12 VAL 67 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 2ee2A12 VAL 67 HG23 0.19 0.02 -0.10 -0.04 0.95 1.02 2ee2A12 GLN 68 H 0.05 0.20 0.15 -0.55 8.47 8.32 2ee2A12 GLN 68 HA 0.04 0.25 0.83 -0.75 4.36 4.73 2ee2A12 GLN 68 HB2 0.01 0.02 -0.07 -0.04 2.15 2.07 2ee2A12 GLN 68 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 2ee2A12 GLN 68 HG2 0.04 -0.03 -0.40 -0.04 2.40 1.97 2ee2A12 GLN 68 HG3 0.02 -0.03 -0.19 -0.04 2.39 2.15 2ee2A12 GLN 68 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2ee2A12 GLN 68 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2ee2A12 VAL 69 H 0.12 0.36 0.22 -0.55 8.24 8.40 2ee2A12 VAL 69 HA 0.10 0.14 0.97 -0.75 4.13 4.58 2ee2A12 VAL 69 HB 0.16 -0.00 0.08 -0.04 2.12 2.32 2ee2A12 VAL 69 HG13 0.13 0.02 -0.20 -0.04 0.97 0.88 2ee2A12 VAL 69 HG23 0.38 0.03 0.00 -0.04 0.95 1.32 2ee2A12 THR 70 H 0.10 0.12 0.16 -0.55 8.28 8.11 2ee2A12 THR 70 HA 0.08 0.09 0.42 -0.75 4.39 4.23 2ee2A12 THR 70 HB 0.06 0.06 0.18 -0.04 4.32 4.58 2ee2A12 THR 70 HG23 0.08 -0.01 0.00 -0.04 1.22 1.26 2ee2A12 SER 71 H 0.08 0.27 0.26 -0.55 8.46 8.52 2ee2A12 SER 71 HA 0.46 0.10 0.34 -0.75 4.49 4.64 2ee2A12 SER 71 HB2 -0.01 0.08 -0.15 -0.04 3.95 3.84 2ee2A12 SER 71 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2ee2A12 GLN 72 H 0.08 -0.02 -0.40 -0.55 8.47 7.58 2ee2A12 GLN 72 HA 0.05 0.09 0.31 -0.75 4.36 4.06 2ee2A12 GLN 72 HB2 0.06 -0.05 -0.02 -0.04 2.15 2.10 2ee2A12 GLN 72 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 2ee2A12 GLN 72 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 2ee2A12 GLN 72 HG3 0.04 0.00 0.01 -0.04 2.39 2.41 2ee2A12 GLN 72 HE21 0.06 -0.02 0.02 -0.04 6.97 6.99 2ee2A12 GLN 72 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 2ee2A12 GLU 73 H 0.13 0.47 -0.64 -0.55 8.60 8.02 2ee2A12 GLU 73 HA 0.05 -0.01 0.64 -0.75 4.29 4.21 2ee2A12 GLU 73 HB2 0.17 0.25 0.06 -0.04 2.09 2.54 2ee2A12 GLU 73 HB3 0.08 0.20 0.02 -0.04 1.99 2.26 2ee2A12 GLU 73 HG2 0.07 -0.08 -0.06 -0.04 2.34 2.22 2ee2A12 GLU 73 HG3 0.09 -0.09 0.04 -0.04 2.34 2.33 2ee2A12 TYR 74 H 0.02 0.16 0.20 -0.55 8.29 8.12 2ee2A12 TYR 74 HA -0.58 0.09 0.36 -0.75 4.56 3.68 2ee2A12 TYR 74 HB2 -0.34 -0.05 0.15 -0.04 3.06 2.79 2ee2A12 TYR 74 HB3 -0.53 0.02 0.04 -0.04 2.98 2.47 2ee2A12 TYR 74 HD2 -0.45 0.06 0.10 -0.04 7.15 6.81 2ee2A12 TYR 74 HE2 -0.26 -0.05 0.04 -0.04 6.85 6.53 2ee2A12 SER 75 H -0.33 0.05 -0.20 -0.55 8.46 7.44 2ee2A12 SER 75 HA -1.55 0.27 0.91 -0.75 4.49 3.37 2ee2A12 SER 75 HB2 -0.40 0.00 -0.24 -0.04 3.95 3.27 2ee2A12 SER 75 HB3 -0.20 -0.05 -0.17 -0.04 3.93 3.48 2ee2A12 ALA 76 H 0.09 0.45 0.29 -0.55 8.40 8.68 2ee2A12 ALA 76 HA 0.11 0.20 0.88 -0.75 4.34 4.78 2ee2A12 ALA 76 HB3 0.32 0.01 0.02 -0.04 1.41 1.72 2ee2A12 ARG 77 H 0.05 0.24 0.16 -0.55 8.46 8.35 2ee2A12 ARG 77 HA -0.05 0.18 0.94 -0.75 4.34 4.65 2ee2A12 ARG 77 HB2 -0.02 0.01 -0.16 -0.04 1.90 1.70 2ee2A12 ARG 77 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 2ee2A12 ARG 77 HG2 -0.03 0.03 -0.29 -0.04 1.67 1.33 2ee2A12 ARG 77 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.49 2ee2A12 ARG 77 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2ee2A12 ARG 77 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2ee2A12 LEU 78 H -0.11 0.57 0.27 -0.55 8.37 8.55 2ee2A12 LEU 78 HA -0.19 0.18 0.88 -0.75 4.35 4.47 2ee2A12 LEU 78 HB2 -0.30 -0.10 0.05 -0.04 1.64 1.26 2ee2A12 LEU 78 HB3 -0.62 0.05 -0.06 -0.04 1.64 0.96 2ee2A12 LEU 78 HG -0.19 0.00 -0.18 -0.04 1.64 1.23 2ee2A12 LEU 78 HD13 -0.36 -0.01 -0.21 -0.04 0.93 0.31 2ee2A12 LEU 78 HD23 -0.43 0.02 -0.15 -0.04 0.89 0.29 2ee2A12 GLU 79 H -0.15 0.27 0.16 -0.55 8.60 8.33 2ee2A12 GLU 79 HA -0.09 0.40 0.79 -0.75 4.29 4.65 2ee2A12 GLU 79 HB2 -0.02 0.00 -0.02 -0.04 2.09 2.01 2ee2A12 GLU 79 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 2ee2A12 GLU 79 HG2 -0.04 0.14 -0.05 -0.04 2.34 2.35 2ee2A12 GLU 79 HG3 -0.04 -0.05 -0.51 -0.04 2.34 1.70 2ee2A12 ASN 80 H -0.03 0.22 0.20 -0.55 8.53 8.37 2ee2A12 ASN 80 HA 0.00 0.02 0.36 -0.75 4.76 4.39 2ee2A12 ASN 80 HB2 0.04 0.22 0.35 -0.04 2.88 3.45 2ee2A12 ASN 80 HB3 0.04 -0.02 0.18 -0.04 2.79 2.95 2ee2A12 ASN 80 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2ee2A12 ASN 80 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2ee2A12 LEU 81 H -0.05 0.01 0.05 -0.55 8.37 7.83 2ee2A12 LEU 81 HA -0.03 0.20 0.84 -0.75 4.35 4.60 2ee2A12 LEU 81 HB2 -0.12 0.05 -0.04 -0.04 1.64 1.48 2ee2A12 LEU 81 HB3 -0.34 0.03 -0.01 -0.04 1.64 1.28 2ee2A12 LEU 81 HG -0.25 -0.08 -0.68 -0.04 1.64 0.60 2ee2A12 LEU 81 HD13 -0.31 0.01 -0.38 -0.04 0.93 0.21 2ee2A12 LEU 81 HD23 -0.70 0.02 -0.20 -0.04 0.89 -0.03 2ee2A12 LEU 82 H 0.33 0.08 0.11 -0.55 8.37 8.34 2ee2A12 LEU 82 HA 0.09 0.13 0.62 -0.75 4.35 4.43 2ee2A12 LEU 82 HB2 0.22 -0.07 0.06 -0.04 1.64 1.81 2ee2A12 LEU 82 HB3 0.07 0.11 0.01 -0.04 1.64 1.79 2ee2A12 LEU 82 HG 0.22 -0.03 -0.02 -0.04 1.64 1.77 2ee2A12 LEU 82 HD13 0.17 -0.01 -0.00 -0.04 0.93 1.05 2ee2A12 LEU 82 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 2ee2A12 PRO 83 HA 0.03 0.13 0.49 -0.51 4.44 4.58 2ee2A12 PRO 83 HB2 0.02 -0.12 0.11 -0.04 2.28 2.25 2ee2A12 PRO 83 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 2ee2A12 PRO 83 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2ee2A12 PRO 83 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 2ee2A12 PRO 83 HD2 0.04 0.07 0.21 -0.04 3.68 3.95 2ee2A12 PRO 83 HD3 0.04 0.18 0.21 -0.04 3.65 4.03 2ee2A12 ASP 84 H 0.03 0.37 -0.23 -0.55 8.40 8.03 2ee2A12 ASP 84 HA 0.04 0.22 0.17 -0.75 4.63 4.30 2ee2A12 ASP 84 HB2 0.03 -0.07 -0.12 -0.04 2.71 2.50 2ee2A12 ASP 84 HB3 0.00 0.09 -0.16 -0.04 2.70 2.59 2ee2A12 THR 85 H -0.04 0.12 -0.23 -0.55 8.28 7.58 2ee2A12 THR 85 HA -0.23 0.12 0.89 -0.75 4.39 4.41 2ee2A12 THR 85 HB 0.04 0.07 -0.05 -0.04 4.32 4.34 2ee2A12 THR 85 HG23 -0.29 -0.04 -0.05 -0.04 1.22 0.80 2ee2A12 GLN 86 H -0.54 0.14 0.13 -0.55 8.47 7.65 2ee2A12 GLN 86 HA -0.89 0.32 0.62 -0.75 4.36 3.66 2ee2A12 GLN 86 HB2 -1.21 0.03 0.11 -0.04 2.15 1.04 2ee2A12 GLN 86 HB3 -0.45 -0.11 0.19 -0.04 2.02 1.61 2ee2A12 GLN 86 HG2 -0.80 -0.03 -0.26 -0.04 2.40 1.27 2ee2A12 GLN 86 HG3 -0.47 0.05 -0.00 -0.04 2.39 1.93 2ee2A12 GLN 86 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.78 2ee2A12 GLN 86 HE22 0.10 0.01 -0.05 -0.04 7.69 7.72 2ee2A12 TYR 87 H -0.30 0.59 0.43 -0.55 8.29 8.46 2ee2A12 TYR 87 HA -0.31 0.14 0.81 -0.75 4.56 4.44 2ee2A12 TYR 87 HB2 -0.17 0.02 0.00 -0.04 3.06 2.87 2ee2A12 TYR 87 HB3 -0.11 -0.02 -0.23 -0.04 2.98 2.59 2ee2A12 TYR 87 HD2 -0.02 0.03 -0.27 -0.04 7.15 6.85 2ee2A12 TYR 87 HE2 0.07 0.05 0.01 -0.04 6.85 6.93 2ee2A12 PHE 88 H -0.39 0.55 0.09 -0.55 8.34 8.04 2ee2A12 PHE 88 HA -0.33 0.42 1.03 -0.75 4.62 4.99 2ee2A12 PHE 88 HB2 -2.44 0.04 0.19 -0.04 3.15 0.89 2ee2A12 PHE 88 HB3 -1.17 0.02 0.02 -0.04 3.06 1.89 2ee2A12 PHE 88 HD2 -0.49 0.14 -0.21 -0.04 7.28 6.68 2ee2A12 PHE 88 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.19 2ee2A12 PHE 88 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 2ee2A12 ILE 89 H -0.07 0.26 0.03 -0.55 8.25 7.93 2ee2A12 ILE 89 HA 0.11 0.27 0.74 -0.75 4.18 4.54 2ee2A12 ILE 89 HB 0.02 -0.02 -0.12 -0.04 1.89 1.73 2ee2A12 ILE 89 HG12 -0.03 0.00 -0.22 -0.04 1.49 1.20 2ee2A12 ILE 89 HG13 -0.00 -0.09 -0.30 -0.04 1.21 0.77 2ee2A12 ILE 89 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.71 2ee2A12 ILE 89 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 2ee2A12 GLU 90 H 0.12 0.51 0.24 -0.55 8.60 8.93 2ee2A12 GLU 90 HA 0.06 0.08 0.66 -0.75 4.29 4.35 2ee2A12 GLU 90 HB2 0.20 0.01 0.02 -0.04 2.09 2.27 2ee2A12 GLU 90 HB3 0.10 -0.02 -0.03 -0.04 1.99 1.99 2ee2A12 GLU 90 HG2 0.17 -0.01 -0.18 -0.04 2.34 2.28 2ee2A12 GLU 90 HG3 0.10 0.16 0.08 -0.04 2.34 2.64 2ee2A12 VAL 91 H -0.01 0.19 0.15 -0.55 8.24 8.02 2ee2A12 VAL 91 HA -0.25 0.21 0.85 -0.75 4.13 4.18 2ee2A12 VAL 91 HB -0.24 0.01 0.07 -0.04 2.12 1.93 2ee2A12 VAL 91 HG13 -1.49 0.00 -0.24 -0.04 0.97 -0.79 2ee2A12 VAL 91 HG23 -0.31 -0.01 -0.23 -0.04 0.95 0.35 2ee2A12 GLY 92 H -0.19 0.27 0.03 -0.55 8.43 8.00 2ee2A12 GLY 92 HA2 -0.05 0.15 0.85 -0.51 4.01 4.44 2ee2A12 GLY 92 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 2ee2A12 ALA 93 H -0.06 0.24 0.17 -0.55 8.40 8.20 2ee2A12 ALA 93 HA -0.45 0.37 1.14 -0.75 4.34 4.64 2ee2A12 ALA 93 HB3 -0.67 -0.01 0.04 -0.04 1.41 0.73 2ee2A12 CYS 94 H -0.25 0.46 0.38 -0.55 8.50 8.54 2ee2A12 CYS 94 HA -0.11 0.04 0.55 -0.75 4.58 4.31 2ee2A12 CYS 94 HB2 -0.07 0.19 0.12 -0.04 2.97 3.17 2ee2A12 CYS 94 HB3 -0.07 0.08 0.14 -0.04 2.97 3.08 2ee2A12 ASN 95 H -0.07 0.35 0.25 -0.55 8.53 8.52 2ee2A12 ASN 95 HA -0.07 0.12 1.06 -0.75 4.76 5.12 2ee2A12 ASN 95 HB2 -0.04 -0.01 0.16 -0.04 2.88 2.94 2ee2A12 ASN 95 HB3 -0.06 0.15 0.03 -0.04 2.79 2.86 2ee2A12 ASN 95 HD21 -0.03 0.22 -0.09 -0.04 7.03 7.08 2ee2A12 ASN 95 HD22 -0.03 0.01 -0.32 -0.04 7.74 7.36 2ee2A12 SER 96 H -0.04 0.15 0.18 -0.55 8.46 8.21 2ee2A12 SER 96 HA -0.03 0.12 0.32 -0.75 4.49 4.14 2ee2A12 SER 96 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 2ee2A12 SER 96 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2ee2A12 ALA 97 H -0.03 -0.14 -0.65 -0.55 8.40 7.03 2ee2A12 ALA 97 HA -0.02 0.10 0.61 -0.75 4.34 4.27 2ee2A12 ALA 97 HB3 -0.02 -0.06 0.19 -0.04 1.41 1.48 2ee2A12 GLY 98 H -0.03 -0.03 0.16 -0.55 8.43 7.98 2ee2A12 GLY 98 HA2 -0.02 0.20 0.96 -0.51 4.01 4.64 2ee2A12 GLY 98 HA3 -0.02 -0.02 0.41 -0.51 4.01 3.86 2ee2A12 CYS 99 H -0.02 0.13 0.17 -0.55 8.50 8.23 2ee2A12 CYS 99 HA -0.04 0.13 0.85 -0.75 4.58 4.77 2ee2A12 CYS 99 HB2 -0.03 0.01 0.01 -0.04 2.97 2.92 2ee2A12 CYS 99 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.93 2ee2A12 GLY 100 H -0.04 0.15 0.18 -0.55 8.43 8.17 2ee2A12 GLY 100 HA2 -0.02 0.26 0.87 -0.51 4.01 4.61 2ee2A12 GLY 100 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 2ee2A12 PRO 101 HA -0.01 0.05 0.44 -0.51 4.44 4.41 2ee2A12 PRO 101 HB2 0.01 0.12 -0.03 -0.04 2.28 2.34 2ee2A12 PRO 101 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 2ee2A12 PRO 101 HG2 0.01 -0.01 -0.08 -0.04 2.03 1.91 2ee2A12 PRO 101 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 2ee2A12 PRO 101 HD2 -0.01 0.10 -0.00 -0.04 3.68 3.73 2ee2A12 PRO 101 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 2ee2A12 PRO 102 HA -0.00 0.05 0.42 -0.51 4.44 4.39 2ee2A12 PRO 102 HB2 0.04 0.13 0.03 -0.04 2.28 2.44 2ee2A12 PRO 102 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2ee2A12 PRO 102 HG2 0.03 0.03 -0.05 -0.04 2.03 1.99 2ee2A12 PRO 102 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2ee2A12 PRO 102 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2ee2A12 PRO 102 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 2ee2A12 SER 103 H 0.02 0.15 0.14 -0.55 8.46 8.22 2ee2A12 SER 103 HA 0.05 0.09 0.68 -0.75 4.49 4.55 2ee2A12 SER 103 HB2 0.06 -0.01 0.30 -0.04 3.95 4.27 2ee2A12 SER 103 HB3 0.03 0.12 0.26 -0.04 3.93 4.29 2ee2A12 ASP 104 H 0.06 0.05 0.17 -0.55 8.40 8.13 2ee2A12 ASP 104 HA 0.06 0.03 0.36 -0.75 4.63 4.33 2ee2A12 ASP 104 HB2 0.07 -0.13 0.18 -0.04 2.71 2.79 2ee2A12 ASP 104 HB3 0.07 0.09 -0.07 -0.04 2.70 2.75 2ee2A12 MET 105 H 0.08 0.06 0.14 -0.55 8.47 8.20 2ee2A12 MET 105 HA 0.11 0.16 0.50 -0.75 4.52 4.53 2ee2A12 MET 105 HB2 0.12 0.03 0.07 -0.04 2.15 2.33 2ee2A12 MET 105 HB3 0.08 -0.07 0.18 -0.04 2.03 2.17 2ee2A12 MET 105 HG2 0.16 -0.07 -0.15 -0.04 2.63 2.52 2ee2A12 MET 105 HG3 0.18 0.13 -0.23 -0.04 2.56 2.60 2ee2A12 MET 105 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2ee2A12 ILE 106 H 0.08 0.50 0.30 -0.55 8.25 8.58 2ee2A12 ILE 106 HA 0.08 0.07 0.75 -0.75 4.18 4.33 2ee2A12 ILE 106 HB 0.06 0.19 0.07 -0.04 1.89 2.16 2ee2A12 ILE 106 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.44 2ee2A12 ILE 106 HG13 0.08 0.03 -0.21 -0.04 1.21 1.07 2ee2A12 ILE 106 HG23 0.04 -0.06 -0.21 -0.04 0.93 0.66 2ee2A12 ILE 106 HD13 0.09 -0.03 -0.25 -0.04 0.88 0.65 2ee2A12 GLU 107 H 0.03 0.16 0.19 -0.55 8.60 8.44 2ee2A12 GLU 107 HA -0.29 0.35 1.08 -0.75 4.29 4.67 2ee2A12 GLU 107 HB2 -0.23 -0.03 0.00 -0.04 2.09 1.79 2ee2A12 GLU 107 HB3 -0.07 0.03 -0.07 -0.04 1.99 1.84 2ee2A12 GLU 107 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 2ee2A12 GLU 107 HG3 0.03 -0.03 0.15 -0.04 2.34 2.46 2ee2A12 ALA 108 H -0.18 0.50 0.36 -0.55 8.40 8.54 2ee2A12 ALA 108 HA 0.08 0.18 0.84 -0.75 4.34 4.69 2ee2A12 ALA 108 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 2ee2A12 PHE 109 H 0.19 0.23 0.05 -0.55 8.34 8.26 2ee2A12 PHE 109 HA -0.02 0.13 0.84 -0.75 4.62 4.81 2ee2A12 PHE 109 HB2 -0.03 -0.01 0.07 -0.04 3.15 3.14 2ee2A12 PHE 109 HB3 -0.02 0.10 -0.04 -0.04 3.06 3.05 2ee2A12 PHE 109 HD2 -0.06 -0.03 -0.31 -0.04 7.28 6.84 2ee2A12 PHE 109 HE2 -0.08 0.02 -0.07 -0.04 7.38 7.20 2ee2A12 PHE 109 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 2ee2A12 THR 110 H -0.00 0.24 -0.01 -0.55 8.28 7.96 2ee2A12 THR 110 HA 0.04 0.07 0.33 -0.75 4.39 4.07 2ee2A12 THR 110 HB 0.03 -0.00 0.16 -0.04 4.32 4.46 2ee2A12 THR 110 HG23 0.05 0.02 -0.05 -0.04 1.22 1.19 2ee2A12 LYS 111 H 0.03 0.11 -0.04 -0.55 8.42 7.96 2ee2A12 LYS 111 HA 0.04 0.18 0.53 -0.75 4.32 4.32 2ee2A12 LYS 111 HB2 0.02 -0.10 -0.11 -0.04 1.87 1.64 2ee2A12 LYS 111 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 2ee2A12 LYS 111 HG2 0.02 -0.06 -0.13 -0.04 1.46 1.25 2ee2A12 LYS 111 HG3 0.01 0.05 -0.14 -0.04 1.46 1.34 2ee2A12 LYS 111 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2ee2A12 LYS 111 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 2ee2A12 LYS 111 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.91 2ee2A12 LYS 111 HE3 0.01 0.12 -0.08 -0.04 2.99 3.01 2ee2A12 LYS 112 H 0.03 0.16 0.12 -0.55 8.42 8.18 2ee2A12 LYS 112 HA 0.02 0.03 0.56 -0.75 4.32 4.18 2ee2A12 LYS 112 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2ee2A12 LYS 112 HB3 0.01 0.10 -0.01 -0.04 1.79 1.86 2ee2A12 LYS 112 HG2 0.02 0.05 -0.00 -0.04 1.46 1.50 2ee2A12 LYS 112 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 2ee2A12 LYS 112 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2ee2A12 LYS 112 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2ee2A12 LYS 112 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 2ee2A12 LYS 112 HE3 0.03 -0.01 0.04 -0.04 2.99 3.02 2ee2A12 ALA 113 H 0.01 0.11 0.16 -0.55 8.40 8.13 2ee2A12 ALA 113 HA 0.01 -0.02 0.35 -0.75 4.34 3.92 2ee2A12 ALA 113 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2ee2A12 SER 114 H 0.01 0.14 0.09 -0.55 8.46 8.15 2ee2A12 SER 114 HA 0.01 0.13 0.92 -0.75 4.49 4.78 2ee2A12 SER 114 HB2 0.01 0.09 -0.05 -0.04 3.95 3.95 2ee2A12 SER 114 HB3 0.00 -0.02 0.20 -0.04 3.93 4.08 2ee2A12 GLY 115 H 0.00 0.11 -0.01 -0.55 8.43 7.98 2ee2A12 GLY 115 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 2ee2A12 GLY 115 HA3 0.00 0.15 0.52 -0.51 4.01 4.17 2ee2A12 PRO 116 HA 0.01 0.02 0.43 -0.51 4.44 4.38 2ee2A12 PRO 116 HB2 0.00 0.07 -0.10 -0.04 2.28 2.21 2ee2A12 PRO 116 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2ee2A12 PRO 116 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 2ee2A12 PRO 116 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ee2A12 PRO 116 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 2ee2A12 PRO 116 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 2ee2A12 SER 117 H 0.01 0.10 0.13 -0.55 8.46 8.15 2ee2A12 SER 117 HA 0.00 0.13 0.59 -0.75 4.49 4.46 2ee2A12 SER 117 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2ee2A12 SER 117 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 2ee2A12 SER 118 H 0.00 0.26 0.11 -0.55 8.46 8.29 2ee2A12 SER 118 HA 0.00 0.12 0.92 -0.75 4.49 4.78 2ee2A12 SER 118 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 2ee2A12 SER 118 HB3 0.00 0.02 0.16 -0.04 3.93 4.06 2ee2A12 GLY 119 H 0.00 0.16 -0.04 -0.55 8.43 8.00 2ee2A12 GLY 119 HA2 0.00 0.06 0.14 -0.51 4.01 3.70 2ee2A12 GLY 119 HA3 0.00 0.26 0.70 -0.51 4.01 4.46