============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 24 0.840 4.939 12.926 10.105 -99.200 -91.000 TYR 31 0.840 4.305 14.499 15.369 -99.200 -91.000 PHE 32 1.000 1.186 21.520 17.202 -99.200 -91.000 PHE 34 1.000 2.576 24.068 11.040 -99.200 -91.000 TRP 35 1.040 0.556 19.522 3.563 -99.200 -91.000 TRP6 35 1.020 1.537 19.014 1.484 -99.200 -91.000 TYR 36 0.840 3.278 27.474 5.939 -99.200 -91.000 PHE 46 1.000 -1.679 27.464 8.312 -99.200 -91.000 TYR 53 0.840 -2.317 18.068 20.268 -99.200 -91.000 HIS 62 0.900 -9.829 23.783 -2.860 -99.200 -91.000 TYR 63 0.840 -6.323 24.563 0.511 -99.200 -91.000 PHE 67 1.000 -1.466 12.513 11.984 -99.200 -91.000 TYR 89 0.840 -0.347 23.534 -3.482 -99.200 -91.000 PHE 90 1.000 8.014 25.318 -1.001 -99.200 -91.000 TYR 97 0.840 8.939 19.672 21.942 -99.200 -91.000 PHE 106 1.000 8.712 25.888 5.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ol3A1 GLN 1 HA -0.04 0.35 0.23 -0.75 4.36 4.15 2ol3A1 GLN 1 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.19 2ol3A1 GLN 1 HB3 -0.04 0.04 0.21 -0.04 2.02 2.18 2ol3A1 GLN 1 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 2ol3A1 GLN 1 HG3 -0.03 -0.02 0.10 -0.04 2.39 2.40 2ol3A1 GLN 1 HE21 -0.08 -0.22 0.04 -0.04 6.97 6.67 2ol3A1 GLN 1 HE22 -0.04 0.01 0.04 -0.04 7.69 7.65 2ol3A1 LYS 2 H -0.00 0.12 0.03 -0.55 8.42 8.01 2ol3A1 LYS 2 HA -0.00 0.21 0.70 -0.75 4.32 4.47 2ol3A1 LYS 2 HB2 -0.00 0.03 -0.04 -0.04 1.87 1.82 2ol3A1 LYS 2 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.84 2ol3A1 LYS 2 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.32 2ol3A1 LYS 2 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 2ol3A1 LYS 2 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2ol3A1 LYS 2 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 2ol3A1 LYS 2 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2ol3A1 LYS 2 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2ol3A1 VAL 3 H -0.00 0.28 -0.02 -0.55 8.24 7.94 2ol3A1 VAL 3 HA 0.05 0.20 0.87 -0.75 4.13 4.50 2ol3A1 VAL 3 HB 0.00 -0.09 0.02 -0.04 2.12 2.02 2ol3A1 VAL 3 HG13 -0.04 0.08 -0.02 -0.04 0.97 0.94 2ol3A1 VAL 3 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.56 2ol3A1 THR 4 H 0.02 0.76 0.41 -0.55 8.28 8.93 2ol3A1 THR 4 HA 0.02 0.11 1.04 -0.75 4.39 4.81 2ol3A1 THR 4 HB 0.02 -0.04 -0.06 -0.04 4.32 4.19 2ol3A1 THR 4 HG23 0.01 0.04 -0.23 -0.04 1.22 1.01 2ol3A1 GLN 5 H 0.03 0.21 0.15 -0.55 8.47 8.31 2ol3A1 GLN 5 HA 0.06 0.16 0.88 -0.75 4.36 4.71 2ol3A1 GLN 5 HB2 0.04 -0.03 0.13 -0.04 2.15 2.25 2ol3A1 GLN 5 HB3 0.08 0.09 0.01 -0.04 2.02 2.16 2ol3A1 GLN 5 HG2 -0.02 0.14 0.00 -0.04 2.40 2.48 2ol3A1 GLN 5 HG3 -0.02 -0.09 -0.12 -0.04 2.39 2.12 2ol3A1 GLN 5 HE21 0.11 0.30 -0.01 -0.04 6.97 7.34 2ol3A1 GLN 5 HE22 0.19 0.08 -0.06 -0.04 7.69 7.86 2ol3A1 THR 6 H 0.05 0.12 0.03 -0.55 8.28 7.93 2ol3A1 THR 6 HA 0.03 0.12 0.28 -0.75 4.39 4.06 2ol3A1 THR 6 HB 0.02 0.03 0.05 -0.04 4.32 4.38 2ol3A1 THR 6 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2ol3A1 GLN 7 H 0.05 0.01 -0.13 -0.55 8.47 7.84 2ol3A1 GLN 7 HA 0.02 0.04 0.47 -0.75 4.36 4.14 2ol3A1 GLN 7 HB2 0.05 0.01 0.01 -0.04 2.15 2.17 2ol3A1 GLN 7 HB3 0.02 0.08 -0.07 -0.04 2.02 2.02 2ol3A1 GLN 7 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 2ol3A1 GLN 7 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2ol3A1 GLN 7 HE21 0.14 0.38 0.12 -0.04 6.97 7.57 2ol3A1 GLN 7 HE22 0.08 0.00 0.02 -0.04 7.69 7.75 2ol3A1 THR 8 H 0.02 0.11 0.29 -0.55 8.28 8.15 2ol3A1 THR 8 HA 0.01 0.23 0.63 -0.75 4.39 4.51 2ol3A1 THR 8 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 2ol3A1 THR 8 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2ol3A1 SER 9 H 0.01 0.15 0.09 -0.55 8.46 8.16 2ol3A1 SER 9 HA 0.01 0.19 0.66 -0.75 4.49 4.60 2ol3A1 SER 9 HB2 0.01 0.03 -0.28 -0.04 3.95 3.66 2ol3A1 SER 9 HB3 0.01 -0.06 -0.06 -0.04 3.93 3.78 2ol3A1 ILE 10 H 0.01 0.78 0.26 -0.55 8.25 8.75 2ol3A1 ILE 10 HA -0.00 0.12 0.80 -0.75 4.18 4.34 2ol3A1 ILE 10 HB -0.02 -0.01 -0.01 -0.04 1.89 1.80 2ol3A1 ILE 10 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 2ol3A1 ILE 10 HG13 0.01 -0.04 -0.58 -0.04 1.21 0.56 2ol3A1 ILE 10 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2ol3A1 ILE 10 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 2ol3A1 SER 11 H -0.00 0.24 0.13 -0.55 8.46 8.28 2ol3A1 SER 11 HA 0.00 0.31 1.11 -0.75 4.49 5.16 2ol3A1 SER 11 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.84 2ol3A1 SER 11 HB3 0.00 -0.02 0.13 -0.04 3.93 4.01 2ol3A1 VAL 12 H -0.00 0.72 0.37 -0.55 8.24 8.77 2ol3A1 VAL 12 HA -0.01 0.13 0.82 -0.75 4.13 4.31 2ol3A1 VAL 12 HB -0.02 -0.04 -0.34 -0.04 2.12 1.68 2ol3A1 VAL 12 HG13 -0.03 0.03 -0.26 -0.04 0.97 0.68 2ol3A1 VAL 12 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2ol3A1 MET 13 H -0.01 0.11 0.14 -0.55 8.47 8.17 2ol3A1 MET 13 HA 0.00 0.20 0.57 -0.75 4.52 4.54 2ol3A1 MET 13 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.13 2ol3A1 MET 13 HB3 0.00 0.10 0.03 -0.04 2.03 2.12 2ol3A1 MET 13 HG2 -0.00 -0.09 0.07 -0.04 2.63 2.56 2ol3A1 MET 13 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.55 2ol3A1 MET 13 HE3 0.00 -0.03 -0.05 -0.04 2.10 1.98 2ol3A1 GLU 14 H 0.01 0.53 0.13 -0.55 8.60 8.71 2ol3A1 GLU 14 HA 0.01 -0.04 0.16 -0.75 4.29 3.67 2ol3A1 GLU 14 HB2 0.02 0.01 -0.00 -0.04 2.09 2.07 2ol3A1 GLU 14 HB3 0.01 0.01 -0.13 -0.04 1.99 1.84 2ol3A1 GLU 14 HG2 0.01 0.05 -0.06 -0.04 2.34 2.29 2ol3A1 GLU 14 HG3 0.01 0.06 -0.35 -0.04 2.34 2.02 2ol3A1 LYS 15 H 0.02 0.58 -0.02 -0.55 8.42 8.45 2ol3A1 LYS 15 HA 0.02 -0.03 0.28 -0.75 4.32 3.83 2ol3A1 LYS 15 HB2 0.00 0.21 -0.14 -0.04 1.87 1.90 2ol3A1 LYS 15 HB3 0.00 -0.03 0.20 -0.04 1.79 1.92 2ol3A1 LYS 15 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2ol3A1 LYS 15 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 2ol3A1 LYS 15 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2ol3A1 LYS 15 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 2ol3A1 LYS 15 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ol3A1 LYS 15 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2ol3A1 THR 16 H 0.00 0.08 -0.29 -0.55 8.28 7.52 2ol3A1 THR 16 HA -0.01 0.18 0.95 -0.75 4.39 4.76 2ol3A1 THR 16 HB -0.01 0.13 -0.08 -0.04 4.32 4.31 2ol3A1 THR 16 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 2ol3A1 THR 17 H -0.02 0.16 0.14 -0.55 8.28 8.02 2ol3A1 THR 17 HA -0.05 0.17 0.76 -0.75 4.39 4.52 2ol3A1 THR 17 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 2ol3A1 THR 17 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.89 2ol3A1 VAL 18 H -0.09 0.59 0.29 -0.55 8.24 8.48 2ol3A1 VAL 18 HA -0.07 0.15 0.88 -0.75 4.13 4.33 2ol3A1 VAL 18 HB -0.07 0.03 -0.18 -0.04 2.12 1.86 2ol3A1 VAL 18 HG13 -0.16 0.02 0.02 -0.04 0.97 0.81 2ol3A1 VAL 18 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 2ol3A1 THR 19 H -0.08 0.22 0.08 -0.55 8.28 7.95 2ol3A1 THR 19 HA -0.17 0.38 1.13 -0.75 4.39 4.98 2ol3A1 THR 19 HB -0.08 0.01 -0.13 -0.04 4.32 4.08 2ol3A1 THR 19 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.18 2ol3A1 MET 20 H -0.25 0.59 0.25 -0.55 8.47 8.51 2ol3A1 MET 20 HA -0.00 0.08 0.77 -0.75 4.52 4.61 2ol3A1 MET 20 HB2 -0.32 -0.05 0.17 -0.04 2.15 1.91 2ol3A1 MET 20 HB3 0.15 0.08 0.00 -0.04 2.03 2.22 2ol3A1 MET 20 HG2 -0.07 0.02 -0.13 -0.04 2.63 2.41 2ol3A1 MET 20 HG3 -0.21 -0.08 -0.25 -0.04 2.56 1.98 2ol3A1 MET 20 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 2ol3A1 ASP 21 H 0.08 0.12 0.17 -0.55 8.40 8.23 2ol3A1 ASP 21 HA 0.15 0.03 0.44 -0.75 4.63 4.50 2ol3A1 ASP 21 HB2 0.08 -0.07 0.06 -0.04 2.71 2.73 2ol3A1 ASP 21 HB3 0.08 0.02 0.04 -0.04 2.70 2.79 2ol3A1 CYS 22 H 0.19 0.12 0.03 -0.55 8.50 8.30 2ol3A1 CYS 22 HA 0.11 0.22 0.71 -0.75 4.58 4.87 2ol3A1 CYS 22 HB2 0.19 0.04 -0.18 -0.04 2.97 2.98 2ol3A1 CYS 22 HB3 0.36 0.06 -0.09 -0.04 2.97 3.25 2ol3A1 VAL 23 H 0.04 0.58 0.35 -0.55 8.24 8.66 2ol3A1 VAL 23 HA -0.07 0.30 1.04 -0.75 4.13 4.65 2ol3A1 VAL 23 HB -0.01 -0.05 0.17 -0.04 2.12 2.19 2ol3A1 VAL 23 HG13 -0.09 0.05 -0.02 -0.04 0.97 0.86 2ol3A1 VAL 23 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 2ol3A1 TYR 24 H -0.43 0.62 0.34 -0.55 8.29 8.27 2ol3A1 TYR 24 HA -0.04 0.17 0.80 -0.75 4.56 4.73 2ol3A1 TYR 24 HB2 -0.09 -0.05 -0.08 -0.04 3.06 2.80 2ol3A1 TYR 24 HB3 -0.04 -0.01 -0.30 -0.04 2.98 2.59 2ol3A1 TYR 24 HD2 -0.05 -0.01 -0.50 -0.04 7.15 6.55 2ol3A1 TYR 24 HE2 0.12 0.00 -0.31 -0.04 6.85 6.63 2ol3A1 GLU 25 H 0.10 0.18 -0.10 -0.55 8.60 8.23 2ol3A1 GLU 25 HA 0.06 0.19 0.80 -0.75 4.29 4.58 2ol3A1 GLU 25 HB2 0.01 -0.46 0.07 -0.04 2.09 1.66 2ol3A1 GLU 25 HB3 -0.00 0.08 -0.04 -0.04 1.99 1.98 2ol3A1 GLU 25 HG2 -0.02 0.14 -0.02 -0.04 2.34 2.41 2ol3A1 GLU 25 HG3 -0.01 0.05 -0.36 -0.04 2.34 1.98 2ol3A1 THR 26 H -0.01 0.36 0.11 -0.55 8.28 8.20 2ol3A1 THR 26 HA -0.08 0.10 0.51 -0.75 4.39 4.16 2ol3A1 THR 26 HB -0.29 0.11 -0.20 -0.04 4.32 3.90 2ol3A1 THR 26 HG23 -0.76 0.02 -0.26 -0.04 1.22 0.18 2ol3A1 GLN 27 H -0.05 0.08 0.12 -0.55 8.47 8.08 2ol3A1 GLN 27 HA 0.02 0.21 0.73 -0.75 4.36 4.57 2ol3A1 GLN 27 HB2 0.00 0.01 0.05 -0.04 2.15 2.18 2ol3A1 GLN 27 HB3 0.01 -0.04 0.01 -0.04 2.02 1.95 2ol3A1 GLN 27 HG2 0.03 0.03 0.07 -0.04 2.40 2.50 2ol3A1 GLN 27 HG3 0.02 0.02 0.01 -0.04 2.39 2.41 2ol3A1 GLN 27 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 2ol3A1 GLN 27 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2ol3A1 ASP 28 H -0.05 -0.06 -0.01 -0.55 8.40 7.74 2ol3A1 ASP 28 HA 0.07 -0.03 0.35 -0.75 4.63 4.27 2ol3A1 ASP 28 HB2 -0.06 0.01 0.00 -0.04 2.71 2.62 2ol3A1 ASP 28 HB3 -0.07 0.14 0.07 -0.04 2.70 2.80 2ol3A1 SER 29 H 0.15 0.05 0.18 -0.55 8.46 8.29 2ol3A1 SER 29 HA 0.12 0.17 0.48 -0.75 4.49 4.51 2ol3A1 SER 29 HB2 0.11 -0.05 0.06 -0.04 3.95 4.02 2ol3A1 SER 29 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 2ol3A1 SER 30 H 0.16 0.04 -0.06 -0.55 8.46 8.05 2ol3A1 SER 30 HA -0.20 0.20 0.82 -0.75 4.49 4.55 2ol3A1 SER 30 HB2 0.12 0.02 -0.07 -0.04 3.95 3.97 2ol3A1 SER 30 HB3 0.21 -0.03 0.01 -0.04 3.93 4.08 2ol3A1 TYR 30 H -0.72 0.17 0.20 -0.55 8.29 7.39 2ol3A1 TYR 30 HA -0.08 0.13 0.53 -0.75 4.56 4.39 2ol3A1 TYR 30 HB2 -0.16 -0.00 0.08 -0.04 3.06 2.94 2ol3A1 TYR 30 HB3 -0.16 0.12 -0.08 -0.04 2.98 2.82 2ol3A1 TYR 30 HD2 -0.22 0.03 -0.56 -0.04 7.15 6.36 2ol3A1 TYR 30 HE2 -0.11 0.08 -0.20 -0.04 6.85 6.58 2ol3A1 PHE 31 H 0.26 0.38 0.26 -0.55 8.34 8.69 2ol3A1 PHE 31 HA -0.20 0.23 1.19 -0.75 4.62 5.08 2ol3A1 PHE 31 HB2 0.25 -0.05 0.14 -0.04 3.15 3.45 2ol3A1 PHE 31 HB3 -0.29 0.07 0.04 -0.04 3.06 2.84 2ol3A1 PHE 31 HD2 -0.07 0.04 -0.06 -0.04 7.28 7.15 2ol3A1 PHE 31 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 2ol3A1 PHE 31 HZ 0.21 0.00 -0.04 -0.04 7.32 7.45 2ol3A1 LEU 32 H -0.24 0.45 0.33 -0.55 8.37 8.37 2ol3A1 LEU 32 HA 0.01 0.23 1.05 -0.75 4.35 4.89 2ol3A1 LEU 32 HB2 -0.11 -0.07 0.02 -0.04 1.64 1.44 2ol3A1 LEU 32 HB3 -0.03 0.09 0.02 -0.04 1.64 1.67 2ol3A1 LEU 32 HG -0.22 -0.09 -0.16 -0.04 1.64 1.13 2ol3A1 LEU 32 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 2ol3A1 LEU 32 HD23 -0.60 0.03 -0.27 -0.04 0.89 0.00 2ol3A1 PHE 33 H 0.14 0.77 0.47 -0.55 8.34 9.17 2ol3A1 PHE 33 HA 0.15 0.23 1.11 -0.75 4.62 5.35 2ol3A1 PHE 33 HB2 0.12 -0.03 -0.02 -0.04 3.15 3.18 2ol3A1 PHE 33 HB3 0.33 -0.04 0.01 -0.04 3.06 3.32 2ol3A1 PHE 33 HD2 0.28 0.09 -0.14 -0.04 7.28 7.47 2ol3A1 PHE 33 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 2ol3A1 PHE 33 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.10 2ol3A1 TRP 34 H 0.17 0.38 0.31 -0.55 7.97 8.30 2ol3A1 TRP 34 HA 0.21 0.28 1.01 -0.75 4.62 5.36 2ol3A1 TRP 34 HB2 -0.11 -0.06 0.06 -0.04 3.23 3.07 2ol3A1 TRP 34 HB3 -0.04 0.02 -0.01 -0.04 3.23 3.17 2ol3A1 TRP 34 HD1 -0.01 -0.10 -0.40 -0.04 7.22 6.67 2ol3A1 TRP 34 HE1 0.05 0.41 -0.11 -0.04 10.20 10.51 2ol3A1 TRP 34 HE3 0.17 0.07 -0.10 -0.04 7.59 7.69 2ol3A1 TRP 34 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.37 2ol3A1 TRP 34 HZ3 0.10 0.00 -0.20 -0.04 7.13 6.99 2ol3A1 TRP 34 HH2 0.03 0.04 -0.25 -0.04 7.19 6.96 2ol3A1 TYR 35 H 0.50 0.73 0.35 -0.55 8.29 9.32 2ol3A1 TYR 35 HA 0.15 0.22 1.07 -0.75 4.56 5.25 2ol3A1 TYR 35 HB2 0.34 -0.02 -0.03 -0.04 3.06 3.31 2ol3A1 TYR 35 HB3 0.21 -0.00 -0.02 -0.04 2.98 3.12 2ol3A1 TYR 35 HD2 0.22 -0.03 -0.35 -0.04 7.15 6.95 2ol3A1 TYR 35 HE2 0.13 0.00 -0.15 -0.04 6.85 6.79 2ol3A1 LYS 36 H 0.20 0.45 0.37 -0.55 8.42 8.89 2ol3A1 LYS 36 HA -0.18 0.30 1.02 -0.75 4.32 4.71 2ol3A1 LYS 36 HB2 -0.46 0.01 -0.07 -0.04 1.87 1.30 2ol3A1 LYS 36 HB3 -0.06 0.03 0.06 -0.04 1.79 1.79 2ol3A1 LYS 36 HG2 -0.07 -0.01 -0.49 -0.04 1.46 0.84 2ol3A1 LYS 36 HG3 -0.30 0.05 -0.12 -0.04 1.46 1.05 2ol3A1 LYS 36 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.50 2ol3A1 LYS 36 HD3 0.01 0.04 -0.14 -0.04 1.68 1.55 2ol3A1 LYS 36 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 2ol3A1 LYS 36 HE3 0.14 -0.04 -0.09 -0.04 2.99 2.95 2ol3A1 GLN 37 H -0.05 0.55 0.35 -0.55 8.47 8.78 2ol3A1 GLN 37 HA 0.07 0.45 0.94 -0.75 4.36 5.07 2ol3A1 GLN 37 HB2 0.26 -0.04 -0.10 -0.04 2.15 2.23 2ol3A1 GLN 37 HB3 0.19 -0.03 0.07 -0.04 2.02 2.20 2ol3A1 GLN 37 HG2 0.06 0.11 -0.14 -0.04 2.40 2.40 2ol3A1 GLN 37 HG3 0.05 -0.02 -0.36 -0.04 2.39 2.02 2ol3A1 GLN 37 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.82 2ol3A1 GLN 37 HE22 -0.01 0.09 -0.25 -0.04 7.69 7.48 2ol3A1 THR 38 H 0.03 0.21 0.23 -0.55 8.28 8.20 2ol3A1 THR 38 HA 0.01 0.29 1.04 -0.75 4.39 4.98 2ol3A1 THR 38 HB 0.02 -0.10 0.22 -0.04 4.32 4.42 2ol3A1 THR 38 HG23 0.02 0.07 -0.05 -0.04 1.22 1.22 2ol3A1 ALA 39 H 0.02 0.24 0.20 -0.55 8.40 8.32 2ol3A1 ALA 39 HA 0.02 0.12 0.36 -0.75 4.34 4.08 2ol3A1 ALA 39 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2ol3A1 SER 40 H 0.02 0.02 -0.21 -0.55 8.46 7.73 2ol3A1 SER 40 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2ol3A1 SER 40 HB2 0.01 0.05 0.04 -0.04 3.95 4.02 2ol3A1 SER 40 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 2ol3A1 GLY 41 H 0.02 0.39 -0.46 -0.55 8.43 7.83 2ol3A1 GLY 41 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 2ol3A1 GLY 41 HA3 0.00 0.15 0.71 -0.51 4.01 4.36 2ol3A1 GLU 42 H 0.02 -0.05 0.06 -0.55 8.60 8.09 2ol3A1 GLU 42 HA 0.01 0.23 1.01 -0.75 4.29 4.78 2ol3A1 GLU 42 HB2 0.03 0.10 0.02 -0.04 2.09 2.20 2ol3A1 GLU 42 HB3 0.02 0.03 -0.09 -0.04 1.99 1.91 2ol3A1 GLU 42 HG2 0.03 -0.15 0.03 -0.04 2.34 2.20 2ol3A1 GLU 42 HG3 0.04 0.01 -0.06 -0.04 2.34 2.30 2ol3A1 ILE 43 H 0.02 0.14 0.19 -0.55 8.25 8.05 2ol3A1 ILE 43 HA 0.10 0.32 0.81 -0.75 4.18 4.66 2ol3A1 ILE 43 HB 0.06 -0.03 0.00 -0.04 1.89 1.88 2ol3A1 ILE 43 HG12 -0.06 -0.01 0.08 -0.04 1.49 1.47 2ol3A1 ILE 43 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.97 2ol3A1 ILE 43 HG23 0.13 -0.02 -0.11 -0.04 0.93 0.89 2ol3A1 ILE 43 HD13 -0.11 -0.00 -0.19 -0.04 0.88 0.54 2ol3A1 VAL 44 H 0.22 0.39 0.35 -0.55 8.24 8.65 2ol3A1 VAL 44 HA 0.19 0.10 0.88 -0.75 4.13 4.54 2ol3A1 VAL 44 HB 0.09 -0.01 0.06 -0.04 2.12 2.22 2ol3A1 VAL 44 HG13 0.11 0.02 -0.16 -0.04 0.97 0.90 2ol3A1 VAL 44 HG23 0.09 -0.00 -0.28 -0.04 0.95 0.71 2ol3A1 PHE 45 H 0.28 0.14 0.13 -0.55 8.34 8.34 2ol3A1 PHE 45 HA -0.64 0.04 0.54 -0.75 4.62 3.80 2ol3A1 PHE 45 HB2 -0.05 -0.00 0.06 -0.04 3.15 3.12 2ol3A1 PHE 45 HB3 0.00 0.01 0.09 -0.04 3.06 3.12 2ol3A1 PHE 45 HD2 -0.34 0.00 -0.13 -0.04 7.28 6.77 2ol3A1 PHE 45 HE2 0.20 0.02 -0.15 -0.04 7.38 7.40 2ol3A1 PHE 45 HZ 0.00 -0.05 -0.31 -0.04 7.32 6.92 2ol3A1 LEU 46 H -0.86 0.35 0.40 -0.55 8.37 7.71 2ol3A1 LEU 46 HA -0.12 0.18 0.97 -0.75 4.35 4.63 2ol3A1 LEU 46 HB2 -0.23 0.28 0.09 -0.04 1.64 1.74 2ol3A1 LEU 46 HB3 -0.48 -0.07 -0.07 -0.04 1.64 0.98 2ol3A1 LEU 46 HG -0.42 -0.05 -0.07 -0.04 1.64 1.05 2ol3A1 LEU 46 HD13 -0.00 0.12 -0.30 -0.04 0.93 0.71 2ol3A1 LEU 46 HD23 -0.13 -0.02 -0.25 -0.04 0.89 0.45 2ol3A1 ILE 47 H -0.74 0.33 0.34 -0.55 8.25 7.62 2ol3A1 ILE 47 HA -0.23 0.10 0.56 -0.75 4.18 3.85 2ol3A1 ILE 47 HB -0.01 0.13 -0.32 -0.04 1.89 1.65 2ol3A1 ILE 47 HG12 -0.02 0.13 -0.12 -0.04 1.49 1.44 2ol3A1 ILE 47 HG13 0.00 -0.00 -0.06 -0.04 1.21 1.11 2ol3A1 ILE 47 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 2ol3A1 ILE 47 HD13 -0.01 -0.01 -0.39 -0.04 0.88 0.43 2ol3A1 ARG 48 H 0.03 0.23 0.17 -0.55 8.46 8.34 2ol3A1 ARG 48 HA -0.15 0.30 1.03 -0.75 4.34 4.76 2ol3A1 ARG 48 HB2 0.27 -0.03 -0.07 -0.04 1.90 2.03 2ol3A1 ARG 48 HB3 0.08 -0.04 -0.01 -0.04 1.80 1.79 2ol3A1 ARG 48 HG2 -0.22 -0.01 -0.08 -0.04 1.67 1.32 2ol3A1 ARG 48 HG3 -1.17 0.19 0.10 -0.04 1.67 0.75 2ol3A1 ARG 48 HD2 -0.25 -0.02 -0.06 -0.04 3.22 2.84 2ol3A1 ARG 48 HD3 -0.14 -0.02 -0.07 -0.04 3.22 2.95 2ol3A1 GLN 49 H -0.29 0.68 0.37 -0.55 8.47 8.69 2ol3A1 GLN 49 HA -0.17 0.14 0.89 -0.75 4.36 4.47 2ol3A1 GLN 49 HB2 -0.12 0.02 -0.13 -0.04 2.15 1.88 2ol3A1 GLN 49 HB3 -0.26 -0.08 0.08 -0.04 2.02 1.72 2ol3A1 GLN 49 HG2 -0.75 -0.02 -0.12 -0.04 2.40 1.48 2ol3A1 GLN 49 HG3 -0.79 0.03 -0.33 -0.04 2.39 1.26 2ol3A1 GLN 49 HE21 0.06 0.27 0.01 -0.04 6.97 7.27 2ol3A1 GLN 49 HE22 -0.55 0.05 -0.07 -0.04 7.69 7.08 2ol3A1 ASP 50 H -0.29 0.25 0.17 -0.55 8.40 7.98 2ol3A1 ASP 50 HA -0.73 0.22 1.09 -0.75 4.63 4.46 2ol3A1 ASP 50 HB2 -0.37 0.02 0.14 -0.04 2.71 2.46 2ol3A1 ASP 50 HB3 -1.07 -0.01 0.07 -0.04 2.70 1.65 2ol3A1 SER 51 H -1.04 0.56 0.30 -0.55 8.46 7.74 2ol3A1 SER 51 HA -0.62 0.05 0.19 -0.75 4.49 3.36 2ol3A1 SER 51 HB2 -1.22 0.10 0.04 -0.04 3.95 2.83 2ol3A1 SER 51 HB3 -1.57 0.04 0.08 -0.04 3.93 2.44 2ol3A1 TYR 52 H -1.05 -0.01 -0.52 -0.55 8.29 6.15 2ol3A1 TYR 52 HA -0.07 0.22 0.75 -0.75 4.56 4.71 2ol3A1 TYR 52 HB2 -0.05 0.01 0.19 -0.04 3.06 3.16 2ol3A1 TYR 52 HB3 -0.11 0.03 0.04 -0.04 2.98 2.89 2ol3A1 TYR 52 HD2 -0.11 0.02 -0.12 -0.04 7.15 6.89 2ol3A1 TYR 52 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 2ol3A1 LYS 53 H -0.10 0.58 -0.24 -0.55 8.42 8.10 2ol3A1 LYS 53 HA 0.10 0.11 0.94 -0.75 4.32 4.71 2ol3A1 LYS 53 HB2 -0.07 0.07 0.24 -0.04 1.87 2.07 2ol3A1 LYS 53 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 2ol3A1 LYS 53 HG2 0.13 0.05 -0.00 -0.04 1.46 1.60 2ol3A1 LYS 53 HG3 0.08 -0.11 -0.29 -0.04 1.46 1.10 2ol3A1 LYS 53 HD2 -0.05 -0.09 0.06 -0.04 1.69 1.57 2ol3A1 LYS 53 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2ol3A1 LYS 53 HE2 0.26 -0.04 -0.03 -0.04 2.99 3.13 2ol3A1 LYS 53 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 2ol3A1 LYS 54 H 0.08 0.15 0.07 -0.55 8.42 8.16 2ol3A1 LYS 54 HA 0.12 0.10 0.29 -0.75 4.32 4.07 2ol3A1 LYS 54 HB2 0.05 -0.03 0.11 -0.04 1.87 1.95 2ol3A1 LYS 54 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 2ol3A1 LYS 54 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2ol3A1 LYS 54 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 2ol3A1 LYS 54 HD2 0.03 -0.01 0.02 -0.04 1.69 1.70 2ol3A1 LYS 54 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 2ol3A1 LYS 54 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 2ol3A1 LYS 54 HE3 0.08 0.02 -0.19 -0.04 2.99 2.85 2ol3A1 GLU 55 H 0.07 -0.02 -0.45 -0.55 8.60 7.66 2ol3A1 GLU 55 HA 0.06 0.18 0.88 -0.75 4.29 4.65 2ol3A1 GLU 55 HB2 0.04 0.10 0.00 -0.04 2.09 2.19 2ol3A1 GLU 55 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.97 2ol3A1 GLU 55 HG2 0.05 -0.12 0.01 -0.04 2.34 2.23 2ol3A1 GLU 55 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 2ol3A1 ASN 56 H 0.06 0.11 0.17 -0.55 8.53 8.33 2ol3A1 ASN 56 HA 0.11 -0.02 0.50 -0.75 4.76 4.60 2ol3A1 ASN 56 HB2 0.04 -0.04 0.16 -0.04 2.88 2.99 2ol3A1 ASN 56 HB3 0.06 0.29 0.25 -0.04 2.79 3.34 2ol3A1 ASN 56 HD21 0.03 -0.00 0.08 -0.04 7.03 7.09 2ol3A1 ASN 56 HD22 0.03 -0.03 0.11 -0.04 7.74 7.80 2ol3A1 ALA 57 H 0.02 0.02 0.23 -0.55 8.40 8.12 2ol3A1 ALA 57 HA 0.01 0.08 0.46 -0.75 4.34 4.13 2ol3A1 ALA 57 HB3 -0.01 -0.04 0.18 -0.04 1.41 1.50 2ol3A1 THR 58 H 0.02 0.20 0.21 -0.55 8.28 8.16 2ol3A1 THR 58 HA 0.01 0.18 0.67 -0.75 4.39 4.50 2ol3A1 THR 58 HB 0.01 -0.07 0.06 -0.04 4.32 4.28 2ol3A1 THR 58 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 2ol3A1 VAL 59 H 0.03 0.64 0.19 -0.55 8.24 8.55 2ol3A1 VAL 59 HA 0.01 0.07 0.63 -0.75 4.13 4.10 2ol3A1 VAL 59 HB 0.09 0.00 0.01 -0.04 2.12 2.18 2ol3A1 VAL 59 HG13 0.04 0.00 0.00 -0.04 0.97 0.98 2ol3A1 VAL 59 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.80 2ol3A1 GLY 60 H -0.04 0.11 0.16 -0.55 8.43 8.10 2ol3A1 GLY 60 HA2 -0.11 0.04 0.37 -0.51 4.01 3.79 2ol3A1 GLY 60 HA3 -0.26 -0.01 0.46 -0.51 4.01 3.69 2ol3A1 HIS 61 H 0.01 0.08 0.22 -0.55 8.41 8.17 2ol3A1 HIS 61 HA -0.11 0.21 0.85 -0.75 4.63 4.83 2ol3A1 HIS 61 HB2 -0.07 0.01 0.25 -0.04 3.26 3.40 2ol3A1 HIS 61 HB3 -0.11 -0.02 0.06 -0.04 3.20 3.08 2ol3A1 HIS 61 HD2 -0.84 -0.09 0.13 -0.04 6.97 6.12 2ol3A1 HIS 61 HE1 0.03 -0.11 -0.13 -0.04 7.75 7.49 2ol3A1 TYR 62 H -0.18 0.37 0.09 -0.55 8.29 8.02 2ol3A1 TYR 62 HA -0.24 0.18 0.74 -0.75 4.56 4.49 2ol3A1 TYR 62 HB2 -0.08 0.06 0.02 -0.04 3.06 3.01 2ol3A1 TYR 62 HB3 -0.18 -0.06 -0.04 -0.04 2.98 2.66 2ol3A1 TYR 62 HD2 -0.23 0.10 -0.14 -0.04 7.15 6.84 2ol3A1 TYR 62 HE2 0.00 0.03 -0.04 -0.04 6.85 6.81 2ol3A1 SER 63 H -0.09 0.22 0.30 -0.55 8.46 8.35 2ol3A1 SER 63 HA -0.02 0.20 0.70 -0.75 4.49 4.62 2ol3A1 SER 63 HB2 -0.05 -0.02 -0.02 -0.04 3.95 3.82 2ol3A1 SER 63 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 2ol3A1 LEU 64 H -0.01 0.41 0.17 -0.55 8.37 8.39 2ol3A1 LEU 64 HA -0.08 0.39 1.07 -0.75 4.35 4.97 2ol3A1 LEU 64 HB2 0.04 -0.12 0.07 -0.04 1.64 1.59 2ol3A1 LEU 64 HB3 0.09 0.02 -0.07 -0.04 1.64 1.64 2ol3A1 LEU 64 HG -0.03 -0.02 -0.28 -0.04 1.64 1.27 2ol3A1 LEU 64 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.66 2ol3A1 LEU 64 HD23 -0.24 0.06 -0.33 -0.04 0.89 0.33 2ol3A1 ASN 65 H 0.04 0.40 0.00 -0.55 8.53 8.42 2ol3A1 ASN 65 HA 0.05 0.22 0.84 -0.75 4.76 5.12 2ol3A1 ASN 65 HB2 0.00 0.03 -0.08 -0.04 2.88 2.78 2ol3A1 ASN 65 HB3 0.03 -0.11 0.08 -0.04 2.79 2.75 2ol3A1 ASN 65 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 2ol3A1 ASN 65 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2ol3A1 PHE 66 H 0.23 0.15 -0.34 -0.55 8.34 7.83 2ol3A1 PHE 66 HA 0.11 0.13 0.46 -0.75 4.62 4.56 2ol3A1 PHE 66 HB2 0.05 -0.07 0.01 -0.04 3.15 3.10 2ol3A1 PHE 66 HB3 0.03 0.05 0.01 -0.04 3.06 3.10 2ol3A1 PHE 66 HD2 0.10 0.13 -0.12 -0.04 7.28 7.35 2ol3A1 PHE 66 HE2 0.18 0.08 -0.14 -0.04 7.38 7.46 2ol3A1 PHE 66 HZ 0.03 0.07 -0.02 -0.04 7.32 7.35 2ol3A1 GLN 67 H 0.00 0.61 0.18 -0.55 8.47 8.72 2ol3A1 GLN 67 HA -0.27 0.17 0.79 -0.75 4.36 4.29 2ol3A1 GLN 67 HB2 -0.06 -0.04 0.18 -0.04 2.15 2.18 2ol3A1 GLN 67 HB3 -0.10 -0.08 0.12 -0.04 2.02 1.92 2ol3A1 GLN 67 HG2 -0.06 0.05 -0.13 -0.04 2.40 2.22 2ol3A1 GLN 67 HG3 -0.01 0.34 -0.36 -0.04 2.39 2.32 2ol3A1 GLN 67 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.89 2ol3A1 GLN 67 HE22 -0.05 -0.07 0.02 -0.04 7.69 7.55 2ol3A1 LYS 68 H -1.08 0.23 -0.10 -0.55 8.42 6.92 2ol3A1 LYS 68 HA -0.10 0.01 0.28 -0.75 4.32 3.76 2ol3A1 LYS 68 HB2 -0.66 0.04 0.08 -0.04 1.87 1.29 2ol3A1 LYS 68 HB3 -0.18 0.04 0.07 -0.04 1.79 1.67 2ol3A1 LYS 68 HG2 0.11 0.00 -0.09 -0.04 1.46 1.45 2ol3A1 LYS 68 HG3 0.37 -0.04 0.02 -0.04 1.46 1.77 2ol3A1 LYS 68 HD2 0.15 0.10 0.03 -0.04 1.69 1.93 2ol3A1 LYS 68 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 2ol3A1 LYS 68 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2ol3A1 LYS 68 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2ol3A1 PRO 69 HA -0.03 0.09 0.42 -0.51 4.44 4.41 2ol3A1 PRO 69 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 2ol3A1 PRO 69 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2ol3A1 PRO 69 HG2 -0.09 0.03 -0.05 -0.04 2.03 1.87 2ol3A1 PRO 69 HG3 -0.08 0.05 0.00 -0.04 2.03 1.96 2ol3A1 PRO 69 HD2 -0.22 -0.07 -0.34 -0.04 3.68 3.01 2ol3A1 PRO 69 HD3 -0.13 0.12 0.05 -0.04 3.65 3.66 2ol3A1 LYS 70 H -0.10 0.47 -0.23 -0.55 8.42 8.00 2ol3A1 LYS 70 HA -0.07 0.21 0.96 -0.75 4.32 4.66 2ol3A1 LYS 70 HB2 -0.07 0.00 0.13 -0.04 1.87 1.89 2ol3A1 LYS 70 HB3 -0.06 -0.04 0.21 -0.04 1.79 1.86 2ol3A1 LYS 70 HG2 -0.05 0.09 -0.10 -0.04 1.46 1.37 2ol3A1 LYS 70 HG3 -0.05 -0.04 -0.08 -0.04 1.46 1.25 2ol3A1 LYS 70 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 2ol3A1 LYS 70 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2ol3A1 LYS 70 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2ol3A1 LYS 70 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 2ol3A1 SER 71 H -0.11 0.53 -0.23 -0.55 8.46 8.10 2ol3A1 SER 71 HA -0.52 -0.01 0.26 -0.75 4.49 3.47 2ol3A1 SER 71 HB2 -0.27 -0.00 -0.21 -0.04 3.95 3.42 2ol3A1 SER 71 HB3 -0.79 0.00 0.32 -0.04 3.93 3.42 2ol3A1 SER 72 H -0.11 0.16 -0.50 -0.55 8.46 7.46 2ol3A1 SER 72 HA -0.05 0.29 1.14 -0.75 4.49 5.11 2ol3A1 SER 72 HB2 -0.02 0.03 0.04 -0.04 3.95 3.95 2ol3A1 SER 72 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.91 2ol3A1 ILE 73 H 0.22 0.48 0.11 -0.55 8.25 8.51 2ol3A1 ILE 73 HA 0.32 0.09 0.46 -0.75 4.18 4.30 2ol3A1 ILE 73 HB 0.58 0.02 -0.35 -0.04 1.89 2.09 2ol3A1 ILE 73 HG12 0.23 -0.06 -0.14 -0.04 1.49 1.48 2ol3A1 ILE 73 HG13 0.47 0.06 -0.15 -0.04 1.21 1.55 2ol3A1 ILE 73 HG23 0.41 0.02 -0.13 -0.04 0.93 1.19 2ol3A1 ILE 73 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.86 2ol3A1 GLY 74 H 0.16 0.15 -0.01 -0.55 8.43 8.18 2ol3A1 GLY 74 HA2 0.38 0.17 0.58 -0.51 4.01 4.62 2ol3A1 GLY 74 HA3 0.08 -0.01 0.26 -0.51 4.01 3.83 2ol3A1 LEU 75 H -0.49 0.63 0.33 -0.55 8.37 8.29 2ol3A1 LEU 75 HA -0.69 0.20 0.85 -0.75 4.35 3.95 2ol3A1 LEU 75 HB2 -3.33 0.04 -0.01 -0.04 1.64 -1.70 2ol3A1 LEU 75 HB3 -1.59 -0.04 0.14 -0.04 1.64 0.10 2ol3A1 LEU 75 HG -0.68 -0.04 -0.30 -0.04 1.64 0.59 2ol3A1 LEU 75 HD13 -0.61 -0.00 -0.04 -0.04 0.93 0.23 2ol3A1 LEU 75 HD23 -0.63 -0.00 -0.10 -0.04 0.89 0.12 2ol3A1 ILE 76 H -0.31 0.48 0.28 -0.55 8.25 8.16 2ol3A1 ILE 76 HA -0.21 0.25 1.11 -0.75 4.18 4.57 2ol3A1 ILE 76 HB -0.11 0.02 0.11 -0.04 1.89 1.87 2ol3A1 ILE 76 HG12 -0.11 -0.00 -0.23 -0.04 1.49 1.11 2ol3A1 ILE 76 HG13 -0.13 -0.02 -0.47 -0.04 1.21 0.55 2ol3A1 ILE 76 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.54 2ol3A1 ILE 76 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.55 2ol3A1 ILE 77 H -0.24 0.53 0.22 -0.55 8.25 8.21 2ol3A1 ILE 77 HA -0.24 0.21 0.85 -0.75 4.18 4.25 2ol3A1 ILE 77 HB -0.22 -0.04 0.15 -0.04 1.89 1.74 2ol3A1 ILE 77 HG12 -0.33 0.01 -0.15 -0.04 1.49 0.98 2ol3A1 ILE 77 HG13 -0.44 -0.01 -0.11 -0.04 1.21 0.61 2ol3A1 ILE 77 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.49 2ol3A1 ILE 77 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.10 2ol3A1 THR 78 H -0.17 0.53 0.21 -0.55 8.28 8.29 2ol3A1 THR 78 HA -0.03 0.07 0.81 -0.75 4.39 4.48 2ol3A1 THR 78 HB 0.00 -0.04 -0.04 -0.04 4.32 4.20 2ol3A1 THR 78 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 2ol3A1 ALA 79 H 0.02 0.14 -0.13 -0.55 8.40 7.88 2ol3A1 ALA 79 HA 0.03 -0.03 0.23 -0.75 4.34 3.81 2ol3A1 ALA 79 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 2ol3A1 THR 80 H 0.03 0.24 -0.12 -0.55 8.28 7.88 2ol3A1 THR 80 HA 0.14 0.09 0.19 -0.75 4.39 4.05 2ol3A1 THR 80 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 2ol3A1 THR 80 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 2ol3A1 GLN 81 H 0.09 0.20 0.21 -0.55 8.47 8.42 2ol3A1 GLN 81 HA 0.03 0.11 0.46 -0.75 4.36 4.21 2ol3A1 GLN 81 HB2 0.03 -0.12 0.22 -0.04 2.15 2.23 2ol3A1 GLN 81 HB3 0.03 0.28 0.08 -0.04 2.02 2.37 2ol3A1 GLN 81 HG2 0.10 -0.03 -0.10 -0.04 2.40 2.33 2ol3A1 GLN 81 HG3 0.06 -0.25 -0.04 -0.04 2.39 2.12 2ol3A1 GLN 81 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.93 2ol3A1 GLN 81 HE22 0.01 -0.08 -0.02 -0.04 7.69 7.56 2ol3A1 ILE 82 H 0.03 0.21 0.17 -0.55 8.25 8.11 2ol3A1 ILE 82 HA 0.04 0.18 0.41 -0.75 4.18 4.06 2ol3A1 ILE 82 HB 0.02 0.00 0.08 -0.04 1.89 1.96 2ol3A1 ILE 82 HG12 0.02 -0.07 0.15 -0.04 1.49 1.55 2ol3A1 ILE 82 HG13 0.02 0.05 0.09 -0.04 1.21 1.32 2ol3A1 ILE 82 HG23 0.02 0.03 0.11 -0.04 0.93 1.05 2ol3A1 ILE 82 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 2ol3A1 GLU 83 H 0.05 -0.06 -0.45 -0.55 8.60 7.60 2ol3A1 GLU 83 HA 0.05 0.24 0.75 -0.75 4.29 4.58 2ol3A1 GLU 83 HB2 0.06 -0.04 0.00 -0.04 2.09 2.07 2ol3A1 GLU 83 HB3 0.06 0.06 0.00 -0.04 1.99 2.06 2ol3A1 GLU 83 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 2ol3A1 GLU 83 HG3 0.03 0.07 -0.05 -0.04 2.34 2.35 2ol3A1 ASP 84 H 0.11 0.01 -0.09 -0.55 8.40 7.88 2ol3A1 ASP 84 HA 0.23 0.08 0.35 -0.75 4.63 4.53 2ol3A1 ASP 84 HB2 0.12 -0.03 0.14 -0.04 2.71 2.90 2ol3A1 ASP 84 HB3 0.18 0.03 -0.02 -0.04 2.70 2.85 2ol3A1 SER 85 H 0.09 0.10 -0.37 -0.55 8.46 7.74 2ol3A1 SER 85 HA 0.12 0.02 0.35 -0.75 4.49 4.23 2ol3A1 SER 85 HB2 0.06 0.11 0.12 -0.04 3.95 4.19 2ol3A1 SER 85 HB3 0.05 0.06 0.13 -0.04 3.93 4.13 2ol3A1 ALA 86 H 0.20 0.27 0.46 -0.55 8.40 8.79 2ol3A1 ALA 86 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 2ol3A1 ALA 86 HB3 -0.11 0.13 0.05 -0.04 1.41 1.45 2ol3A1 VAL 87 H -0.10 0.56 0.35 -0.55 8.24 8.50 2ol3A1 VAL 87 HA -0.04 0.15 0.98 -0.75 4.13 4.47 2ol3A1 VAL 87 HB -0.22 -0.06 0.10 -0.04 2.12 1.90 2ol3A1 VAL 87 HG13 -0.41 -0.00 -0.26 -0.04 0.97 0.25 2ol3A1 VAL 87 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 2ol3A1 TYR 88 H 0.17 0.71 0.38 -0.55 8.29 9.00 2ol3A1 TYR 88 HA 0.13 0.28 1.00 -0.75 4.56 5.22 2ol3A1 TYR 88 HB2 0.17 0.02 0.21 -0.04 3.06 3.41 2ol3A1 TYR 88 HB3 0.50 -0.00 0.02 -0.04 2.98 3.45 2ol3A1 TYR 88 HD2 0.03 0.04 -0.01 -0.04 7.15 7.17 2ol3A1 TYR 88 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 2ol3A1 PHE 89 H 0.37 0.64 0.34 -0.55 8.34 9.13 2ol3A1 PHE 89 HA 0.05 0.12 0.99 -0.75 4.62 5.03 2ol3A1 PHE 89 HB2 0.21 -0.08 -0.01 -0.04 3.15 3.24 2ol3A1 PHE 89 HB3 0.23 0.01 -0.04 -0.04 3.06 3.22 2ol3A1 PHE 89 HD2 0.04 0.09 -0.16 -0.04 7.28 7.21 2ol3A1 PHE 89 HE2 -0.03 0.08 -0.14 -0.04 7.38 7.24 2ol3A1 PHE 89 HZ -0.04 0.01 -0.09 -0.04 7.32 7.15 2ol3A1 CYS 90 H -0.08 0.15 0.19 -0.55 8.50 8.21 2ol3A1 CYS 90 HA -1.06 0.28 0.97 -0.75 4.58 4.00 2ol3A1 CYS 90 HB2 -1.85 0.03 -0.05 -0.04 2.97 1.07 2ol3A1 CYS 90 HB3 -0.46 -0.08 0.08 -0.04 2.97 2.47 2ol3A1 ALA 91 H -0.22 0.65 0.26 -0.55 8.40 8.55 2ol3A1 ALA 91 HA -0.26 0.36 1.10 -0.75 4.34 4.79 2ol3A1 ALA 91 HB3 -0.80 -0.04 -0.26 -0.04 1.41 0.26 2ol3A1 MET 92 H -0.19 0.59 0.34 -0.55 8.47 8.66 2ol3A1 MET 92 HA 0.10 0.29 1.17 -0.75 4.52 5.32 2ol3A1 MET 92 HB2 -0.16 -0.02 -0.12 -0.04 2.15 1.80 2ol3A1 MET 92 HB3 -0.12 0.03 0.11 -0.04 2.03 2.00 2ol3A1 MET 92 HG2 -0.12 0.01 -0.41 -0.04 2.63 2.07 2ol3A1 MET 92 HG3 -0.29 -0.03 -0.18 -0.04 2.56 2.03 2ol3A1 MET 92 HE3 -0.12 0.02 -0.05 -0.04 2.10 1.91 2ol3A1 ARG 93 H 0.29 0.60 0.31 -0.55 8.46 9.12 2ol3A1 ARG 93 HA -0.06 0.14 0.89 -0.75 4.34 4.56 2ol3A1 ARG 93 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 2ol3A1 ARG 93 HB3 0.34 -0.08 0.24 -0.04 1.80 2.26 2ol3A1 ARG 93 HG2 0.08 -0.06 -0.41 -0.04 1.67 1.25 2ol3A1 ARG 93 HG3 -0.01 0.08 -0.17 -0.04 1.67 1.53 2ol3A1 ARG 93 HD2 0.03 0.31 0.13 -0.04 3.22 3.65 2ol3A1 ARG 93 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 2ol3A1 GLY 95 H -0.05 0.34 0.19 -0.55 8.43 8.36 2ol3A1 GLY 95 HA2 -0.13 0.04 0.78 -0.51 4.01 4.19 2ol3A1 GLY 95 HA3 -0.12 0.03 0.18 -0.51 4.01 3.59 2ol3A1 ASP 96 H -0.20 1.13 0.54 -0.55 8.40 9.33 2ol3A1 ASP 96 HA -0.05 0.09 0.40 -0.75 4.63 4.31 2ol3A1 ASP 96 HB2 -0.03 0.32 0.09 -0.04 2.71 3.05 2ol3A1 ASP 96 HB3 0.00 -0.12 -0.22 -0.04 2.70 2.33 2ol3A1 TYR 97 H 0.11 0.28 0.13 -0.55 8.29 8.26 2ol3A1 TYR 97 HA 0.04 0.11 0.99 -0.75 4.56 4.94 2ol3A1 TYR 97 HB2 0.03 -0.02 0.03 -0.04 3.06 3.07 2ol3A1 TYR 97 HB3 0.03 0.06 0.02 -0.04 2.98 3.05 2ol3A1 TYR 97 HD2 0.05 -0.07 0.15 -0.04 7.15 7.25 2ol3A1 TYR 97 HE2 0.10 -0.04 0.06 -0.04 6.85 6.93 2ol3A1 GLY 98 H 0.21 0.16 0.00 -0.55 8.43 8.26 2ol3A1 GLY 98 HA2 0.04 0.09 0.35 -0.51 4.01 3.97 2ol3A1 GLY 98 HA3 0.06 0.25 0.84 -0.51 4.01 4.64 2ol3A1 GLY 99 H 0.05 0.24 -0.19 -0.55 8.43 7.98 2ol3A1 GLY 99 HA2 0.02 0.18 0.56 -0.51 4.01 4.26 2ol3A1 GLY 99 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 2ol3A1 SER 100 H 0.07 -0.17 -0.74 -0.55 8.46 7.08 2ol3A1 SER 100 HA 0.01 0.26 0.66 -0.75 4.49 4.66 2ol3A1 SER 100 HB2 0.03 0.10 0.01 -0.04 3.95 4.05 2ol3A1 SER 100 HB3 0.03 0.01 -0.24 -0.04 3.93 3.69 2ol3A1 GLY 101 H 0.09 0.19 -0.02 -0.55 8.43 8.14 2ol3A1 GLY 101 HA2 0.06 0.05 0.34 -0.51 4.01 3.95 2ol3A1 GLY 101 HA3 0.03 0.14 0.55 -0.51 4.01 4.22 2ol3A1 ASN 102 H -0.01 0.49 0.09 -0.55 8.53 8.55 2ol3A1 ASN 102 HA -0.06 0.11 0.51 -0.75 4.76 4.57 2ol3A1 ASN 102 HB2 -0.02 0.07 0.06 -0.04 2.88 2.95 2ol3A1 ASN 102 HB3 -0.04 0.00 0.13 -0.04 2.79 2.84 2ol3A1 ASN 102 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 2ol3A1 ASN 102 HD22 -0.01 0.04 0.03 -0.04 7.74 7.75 2ol3A1 LYS 103 H -0.03 -0.08 -1.09 -0.55 8.42 6.67 2ol3A1 LYS 103 HA -0.04 0.21 0.78 -0.75 4.32 4.52 2ol3A1 LYS 103 HB2 -0.01 0.15 0.04 -0.04 1.87 2.00 2ol3A1 LYS 103 HB3 -0.01 -0.27 0.12 -0.04 1.79 1.58 2ol3A1 LYS 103 HG2 -0.03 -0.01 -0.28 -0.04 1.46 1.09 2ol3A1 LYS 103 HG3 -0.02 0.07 -0.08 -0.04 1.46 1.39 2ol3A1 LYS 103 HD2 -0.01 0.10 -0.02 -0.04 1.69 1.71 2ol3A1 LYS 103 HD3 -0.01 -0.15 -0.13 -0.04 1.68 1.35 2ol3A1 LYS 103 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2ol3A1 LYS 103 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.92 2ol3A1 LEU 104 H -0.10 0.24 -0.04 -0.55 8.37 7.93 2ol3A1 LEU 104 HA -0.21 0.08 0.57 -0.75 4.35 4.03 2ol3A1 LEU 104 HB2 -0.27 0.02 -0.04 -0.04 1.64 1.30 2ol3A1 LEU 104 HB3 -0.82 0.00 -0.29 -0.04 1.64 0.50 2ol3A1 LEU 104 HG -0.65 -0.02 -0.28 -0.04 1.64 0.65 2ol3A1 LEU 104 HD13 -0.29 0.02 -0.33 -0.04 0.93 0.29 2ol3A1 LEU 104 HD23 -0.56 -0.00 -0.16 -0.04 0.89 0.13 2ol3A1 ILE 105 H -0.22 0.55 0.26 -0.55 8.25 8.29 2ol3A1 ILE 105 HA -0.04 0.15 0.92 -0.75 4.18 4.45 2ol3A1 ILE 105 HB -0.10 -0.07 0.32 -0.04 1.89 2.00 2ol3A1 ILE 105 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.38 2ol3A1 ILE 105 HG13 -0.08 -0.06 0.02 -0.04 1.21 1.05 2ol3A1 ILE 105 HG23 -0.03 0.07 0.05 -0.04 0.93 0.98 2ol3A1 ILE 105 HD13 -0.05 0.04 0.14 -0.04 0.88 0.96 2ol3A1 PHE 106 H 0.17 0.17 0.12 -0.55 8.34 8.25 2ol3A1 PHE 106 HA -0.09 0.13 0.85 -0.75 4.62 4.76 2ol3A1 PHE 106 HB2 -0.17 0.01 0.03 -0.04 3.15 2.98 2ol3A1 PHE 106 HB3 -0.15 0.11 -0.03 -0.04 3.06 2.95 2ol3A1 PHE 106 HD2 -0.19 0.02 -0.17 -0.04 7.28 6.90 2ol3A1 PHE 106 HE2 -0.47 -0.01 -0.16 -0.04 7.38 6.70 2ol3A1 PHE 106 HZ -0.66 -0.01 -0.14 -0.04 7.32 6.46 2ol3A1 GLY 107 H 0.12 0.28 0.29 -0.55 8.43 8.57 2ol3A1 GLY 107 HA2 0.06 0.32 0.75 -0.51 4.01 4.62 2ol3A1 GLY 107 HA3 0.05 -0.08 0.37 -0.51 4.01 3.84 2ol3A1 THR 108 H 0.07 0.08 0.24 -0.55 8.28 8.13 2ol3A1 THR 108 HA 0.11 0.05 0.32 -0.75 4.39 4.12 2ol3A1 THR 108 HB 0.06 -0.00 0.15 -0.04 4.32 4.48 2ol3A1 THR 108 HG23 0.04 -0.03 0.15 -0.04 1.22 1.34 2ol3A1 GLY 109 H 0.10 -0.14 -0.39 -0.55 8.43 7.46 2ol3A1 GLY 109 HA2 -0.25 0.02 0.33 -0.51 4.01 3.60 2ol3A1 GLY 109 HA3 -0.28 0.12 0.57 -0.51 4.01 3.91 2ol3A1 THR 110 H -0.15 0.51 0.21 -0.55 8.28 8.30 2ol3A1 THR 110 HA -0.01 0.39 0.90 -0.75 4.39 4.92 2ol3A1 THR 110 HB 0.14 -0.08 0.11 -0.04 4.32 4.44 2ol3A1 THR 110 HG23 0.04 -0.03 -0.45 -0.04 1.22 0.74 2ol3A1 LEU 111 H -0.00 0.51 0.15 -0.55 8.37 8.48 2ol3A1 LEU 111 HA 0.02 0.09 0.76 -0.75 4.35 4.47 2ol3A1 LEU 111 HB2 -0.01 0.00 0.05 -0.04 1.64 1.63 2ol3A1 LEU 111 HB3 0.00 0.06 0.24 -0.04 1.64 1.90 2ol3A1 LEU 111 HG 0.02 -0.09 -0.28 -0.04 1.64 1.24 2ol3A1 LEU 111 HD13 0.03 0.03 -0.19 -0.04 0.93 0.77 2ol3A1 LEU 111 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2ol3A1 LEU 112 H 0.17 0.65 0.50 -0.55 8.37 9.14 2ol3A1 LEU 112 HA 0.02 0.20 0.89 -0.75 4.35 4.70 2ol3A1 LEU 112 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 2ol3A1 LEU 112 HB3 0.23 0.00 0.21 -0.04 1.64 2.03 2ol3A1 LEU 112 HG 0.01 -0.07 -0.34 -0.04 1.64 1.20 2ol3A1 LEU 112 HD13 -0.08 0.04 -0.11 -0.04 0.93 0.74 2ol3A1 LEU 112 HD23 -0.18 0.00 -0.15 -0.04 0.89 0.52 2ol3A1 SER 113 H 0.02 0.82 0.42 -0.55 8.46 9.16 2ol3A1 SER 113 HA 0.04 0.13 0.93 -0.75 4.49 4.83 2ol3A1 SER 113 HB2 0.02 0.04 -0.12 -0.04 3.95 3.85 2ol3A1 SER 113 HB3 0.01 -0.07 0.17 -0.04 3.93 4.00 2ol3A1 VAL 114 H 0.04 0.18 0.03 -0.55 8.24 7.93 2ol3A1 VAL 114 HA 0.01 0.43 0.75 -0.75 4.13 4.56 2ol3A1 VAL 114 HB 0.04 -0.00 0.01 -0.04 2.12 2.13 2ol3A1 VAL 114 HG13 0.02 -0.02 -0.42 -0.04 0.97 0.51 2ol3A1 VAL 114 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 2ol3A1 LYS 115 H 0.01 0.59 0.12 -0.55 8.42 8.58 2ol3A1 LYS 115 HA 0.01 0.10 0.48 -0.75 4.32 4.17 2ol3A1 LYS 115 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.70 2ol3A1 LYS 115 HB3 0.01 0.09 -0.04 -0.04 1.79 1.81 2ol3A1 LYS 115 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.29 2ol3A1 LYS 115 HG3 0.01 0.00 -0.15 -0.04 1.46 1.28 2ol3A1 LYS 115 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2ol3A1 LYS 115 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2ol3A1 LYS 115 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2ol3A1 LYS 115 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 2ol3A1 PRO 116 HA 0.01 0.01 0.42 -0.51 4.44 4.37 2ol3A1 PRO 116 HB2 0.01 -0.05 0.12 -0.04 2.28 2.33 2ol3A1 PRO 116 HB3 0.01 0.02 0.15 -0.04 2.02 2.17 2ol3A1 PRO 116 HG2 0.01 0.03 -0.06 -0.04 2.03 1.98 2ol3A1 PRO 116 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2ol3A1 PRO 116 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 2ol3A1 PRO 116 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2ol3A1 GLY 117 H 0.01 0.05 0.17 -0.55 8.43 8.12 2ol3A1 GLY 117 HA2 0.00 0.21 0.79 -0.51 4.01 4.51 2ol3A1 GLY 117 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 2ol3A1 SER 118 H 0.00 0.15 0.04 -0.55 8.46 8.11 2ol3A1 SER 118 HA 0.00 0.11 0.08 -0.75 4.49 3.93 2ol3A1 SER 118 HB2 0.00 0.45 0.33 -0.04 3.95 4.69 2ol3A1 SER 118 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77