============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 -9.981 19.357 23.466 -99.200 -91.000 PHE 13 1.000 -18.464 12.876 22.065 -99.200 -91.000 PHE 16 1.000 -15.152 13.151 14.678 -99.200 -91.000 PHE 62 1.000 -15.803 15.655 26.091 -99.200 -91.000 PHE 65 1.000 -13.547 13.768 20.408 -99.200 -91.000 PHE 82 1.000 -2.484 22.996 2.592 -99.200 -91.000 PHE 85 1.000 -9.317 21.092 6.381 -99.200 -91.000 TYR 92 0.840 -1.143 30.774 -0.555 -99.200 -91.000 HIS 100 0.900 -17.268 21.853 -0.064 -99.200 -91.000 TYR 131 0.840 2.462 21.491 4.341 -99.200 -91.000 PHE 134 1.000 -3.592 21.415 7.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvjA1 LEU 4 HA 0.03 -0.08 0.21 -0.75 4.35 3.75 3dvjA1 THR 5 H -0.01 0.03 0.09 -0.55 8.28 7.84 3dvjA1 THR 5 HA -0.00 0.29 0.76 -0.75 4.39 4.69 3dvjA1 THR 5 HB -0.02 -0.14 0.20 -0.04 4.32 4.32 3dvjA1 THR 5 HG23 -0.01 0.06 0.00 -0.04 1.22 1.23 3dvjA1 GLU 6 H -0.01 0.20 0.19 -0.55 8.60 8.43 3dvjA1 GLU 6 HA -0.00 0.16 0.50 -0.75 4.29 4.19 3dvjA1 GLU 6 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 3dvjA1 GLU 6 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 3dvjA1 GLU 6 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 3dvjA1 GLU 6 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 3dvjA1 GLU 7 H -0.03 0.09 -0.04 -0.55 8.60 8.07 3dvjA1 GLU 7 HA -0.03 0.12 0.43 -0.75 4.29 4.05 3dvjA1 GLN 8 H -0.10 0.10 -0.31 -0.55 8.47 7.62 3dvjA1 GLN 8 HA -0.33 0.12 0.43 -0.75 4.36 3.83 3dvjA1 GLN 8 HB2 -0.60 0.08 0.08 -0.04 2.15 1.68 3dvjA1 GLN 8 HB3 -0.20 0.02 0.06 -0.04 2.02 1.86 3dvjA1 ILE 9 H -0.07 0.28 -0.38 -0.55 8.25 7.53 3dvjA1 ILE 9 HA 0.20 0.09 0.59 -0.75 4.18 4.30 3dvjA1 ILE 9 HB 0.03 0.14 0.16 -0.04 1.89 2.18 3dvjA1 ILE 9 HG12 0.16 -0.03 -0.01 -0.04 1.49 1.57 3dvjA1 ILE 9 HG13 0.05 0.13 0.01 -0.04 1.21 1.36 3dvjA1 ILE 9 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.84 3dvjA1 ILE 9 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 3dvjA1 ALA 10 H -0.02 0.39 -0.11 -0.55 8.40 8.12 3dvjA1 ALA 10 HA 0.05 0.03 0.32 -0.75 4.34 3.99 3dvjA1 ALA 10 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 3dvjA1 GLU 11 H -0.08 0.29 -0.33 -0.55 8.60 7.93 3dvjA1 GLU 11 HA 0.04 0.06 0.49 -0.75 4.29 4.13 3dvjA1 PHE 12 H -0.21 0.53 -0.09 -0.55 8.34 8.02 3dvjA1 PHE 12 HA 0.26 0.02 0.49 -0.75 4.62 4.63 3dvjA1 PHE 12 HB2 0.27 0.13 0.23 -0.04 3.15 3.74 3dvjA1 PHE 12 HB3 0.16 -0.08 0.02 -0.04 3.06 3.11 3dvjA1 PHE 12 HD2 0.13 -0.08 0.01 -0.04 7.28 7.30 3dvjA1 PHE 12 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.32 3dvjA1 PHE 12 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 3dvjA1 LYS 13 H 0.38 0.73 -0.18 -0.55 8.42 8.79 3dvjA1 LYS 13 HA 0.57 -0.04 0.30 -0.75 4.32 4.39 3dvjA1 LYS 13 HB2 0.13 0.15 0.11 -0.04 1.87 2.22 3dvjA1 LYS 13 HB3 0.10 -0.03 -0.02 -0.04 1.79 1.80 3dvjA1 GLU 14 H 0.17 0.43 -0.26 -0.55 8.60 8.40 3dvjA1 GLU 14 HA 0.12 0.02 0.33 -0.75 4.29 4.01 3dvjA1 GLU 14 HB2 0.10 0.09 0.11 -0.04 2.09 2.35 3dvjA1 GLU 14 HB3 0.07 -0.02 0.01 -0.04 1.99 2.01 3dvjA1 GLU 14 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3dvjA1 GLU 14 HG3 0.08 -0.05 0.01 -0.04 2.34 2.34 3dvjA1 ALA 15 H 0.26 0.54 -0.25 -0.55 8.40 8.40 3dvjA1 ALA 15 HA 0.23 0.02 0.43 -0.75 4.34 4.26 3dvjA1 ALA 15 HB3 0.48 0.02 0.11 -0.04 1.41 1.98 3dvjA1 PHE 16 H 0.19 0.89 0.04 -0.55 8.34 8.91 3dvjA1 PHE 16 HA -1.00 -0.04 0.33 -0.75 4.62 3.17 3dvjA1 PHE 16 HB2 -0.95 -0.04 0.04 -0.04 3.15 2.16 3dvjA1 PHE 16 HB3 -0.03 0.21 0.11 -0.04 3.06 3.31 3dvjA1 PHE 16 HD2 -0.58 0.07 -0.19 -0.04 7.28 6.54 3dvjA1 PHE 16 HE2 -0.01 -0.03 -0.40 -0.04 7.38 6.90 3dvjA1 PHE 16 HZ 0.02 0.10 -0.49 -0.04 7.32 6.91 3dvjA1 SER 17 H 0.18 0.48 -0.43 -0.55 8.46 8.14 3dvjA1 SER 17 HA 0.01 -0.08 0.42 -0.75 4.49 4.08 3dvjA1 SER 17 HB2 0.14 -0.08 0.04 -0.04 3.95 4.02 3dvjA1 SER 17 HB3 0.10 0.06 0.13 -0.04 3.93 4.18 3dvjA1 LEU 18 H 0.00 0.54 -0.25 -0.55 8.37 8.11 3dvjA1 LEU 18 HA -0.12 0.08 0.52 -0.75 4.35 4.07 3dvjA1 PHE 19 H -0.04 0.30 -0.29 -0.55 8.34 7.76 3dvjA1 PHE 19 HA -0.09 0.11 0.54 -0.75 4.62 4.43 3dvjA1 PHE 19 HB2 -0.37 0.13 0.10 -0.04 3.15 2.96 3dvjA1 PHE 19 HB3 -0.16 -0.17 -0.03 -0.04 3.06 2.66 3dvjA1 PHE 19 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 3dvjA1 PHE 19 HE2 0.13 -0.01 -0.09 -0.04 7.38 7.37 3dvjA1 PHE 19 HZ 0.08 0.01 -0.08 -0.04 7.32 7.29 3dvjA1 ASP 20 H -0.22 0.49 -0.02 -0.55 8.40 8.10 3dvjA1 ASP 20 HA -0.15 0.02 0.31 -0.75 4.63 4.07 3dvjA1 ASP 20 HB2 -0.63 0.05 -0.09 -0.04 2.71 1.99 3dvjA1 ASP 20 HB3 -0.07 0.08 0.10 -0.04 2.70 2.77 3dvjA1 LYS 21 H -0.05 0.65 0.14 -0.55 8.42 8.61 3dvjA1 LYS 21 HA -0.04 0.19 0.17 -0.75 4.32 3.89 3dvjA1 LYS 21 HB2 -0.02 -0.17 0.15 -0.04 1.87 1.79 3dvjA1 LYS 21 HB3 -0.02 0.00 0.04 -0.04 1.79 1.77 3dvjA1 LYS 21 HG2 -0.04 0.22 0.15 -0.04 1.46 1.75 3dvjA1 LYS 21 HG3 -0.03 -0.09 0.09 -0.04 1.46 1.39 3dvjA1 LYS 21 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.55 3dvjA1 LYS 21 HD3 -0.07 0.09 -0.01 -0.04 1.68 1.66 3dvjA1 LYS 21 HE2 -0.12 0.09 0.12 -0.04 2.99 3.05 3dvjA1 LYS 21 HE3 -0.07 -0.14 0.01 -0.04 2.99 2.76 3dvjA1 ASP 22 H -0.01 0.00 -0.22 -0.55 8.40 7.62 3dvjA1 ASP 22 HA -0.00 0.19 0.47 -0.75 4.63 4.54 3dvjA1 ASP 22 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3dvjA1 ASP 22 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 3dvjA1 GLY 23 H 0.01 0.77 -0.25 -0.55 8.43 8.41 3dvjA1 GLY 23 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 3dvjA1 GLY 23 HA3 0.03 0.09 0.33 -0.51 4.01 3.94 3dvjA1 ASP 24 H 0.03 0.03 -0.51 -0.55 8.40 7.41 3dvjA1 ASP 24 HA 0.04 0.16 0.32 -0.75 4.63 4.40 3dvjA1 ASP 24 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 3dvjA1 ASP 24 HB3 0.02 0.08 0.03 -0.04 2.70 2.79 3dvjA1 GLY 25 H 0.13 0.11 -0.68 -0.55 8.43 7.45 3dvjA1 GLY 25 HA2 0.26 0.01 0.24 -0.51 4.01 4.02 3dvjA1 GLY 25 HA3 0.11 0.11 0.48 -0.51 4.01 4.20 3dvjA1 THR 26 H 0.12 0.09 -0.33 -0.55 8.28 7.61 3dvjA1 THR 26 HA 0.31 0.27 0.55 -0.75 4.39 4.77 3dvjA1 THR 26 HB 0.09 -0.03 -0.11 -0.04 4.32 4.23 3dvjA1 THR 26 HG23 0.09 0.02 -0.29 -0.04 1.22 1.00 3dvjA1 ILE 27 H 0.05 0.62 0.20 -0.55 8.25 8.57 3dvjA1 ILE 27 HA -0.07 0.13 0.92 -0.75 4.18 4.41 3dvjA1 ILE 27 HB -0.08 -0.04 0.14 -0.04 1.89 1.88 3dvjA1 ILE 27 HG12 -0.27 0.04 -0.34 -0.04 1.49 0.87 3dvjA1 ILE 27 HG13 -0.68 -0.06 -0.31 -0.04 1.21 0.12 3dvjA1 ILE 27 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 3dvjA1 ILE 27 HD13 -0.45 0.04 -0.04 -0.04 0.88 0.39 3dvjA1 THR 28 H -0.00 0.15 0.10 -0.55 8.28 7.97 3dvjA1 THR 28 HA 0.01 0.21 0.59 -0.75 4.39 4.45 3dvjA1 THR 28 HB 0.01 0.06 0.17 -0.04 4.32 4.52 3dvjA1 THR 28 HG23 0.01 0.05 0.00 -0.04 1.22 1.25 3dvjA1 THR 29 H 0.01 0.27 0.18 -0.55 8.28 8.19 3dvjA1 THR 29 HA 0.01 0.14 0.50 -0.75 4.39 4.28 3dvjA1 THR 29 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 3dvjA1 THR 29 HG23 0.00 0.05 -0.03 -0.04 1.22 1.21 3dvjA1 LYS 30 H 0.01 0.08 -0.18 -0.55 8.42 7.78 3dvjA1 LYS 30 HA 0.01 0.10 0.30 -0.75 4.32 3.97 3dvjA1 LYS 30 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 3dvjA1 LYS 30 HB3 0.01 0.09 0.02 -0.04 1.79 1.86 3dvjA1 LYS 30 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 3dvjA1 LYS 30 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 3dvjA1 LYS 30 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 3dvjA1 LYS 30 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 3dvjA1 LYS 30 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3dvjA1 LYS 30 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 3dvjA1 GLU 31 H 0.01 0.09 -0.42 -0.55 8.60 7.75 3dvjA1 GLU 31 HA 0.02 0.14 0.57 -0.75 4.29 4.26 3dvjA1 GLU 31 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 3dvjA1 GLU 31 HB3 0.04 0.34 0.20 -0.04 1.99 2.53 3dvjA1 GLU 31 HG2 -0.01 0.08 0.13 -0.04 2.34 2.51 3dvjA1 GLU 31 HG3 0.00 -0.13 0.01 -0.04 2.34 2.18 3dvjA1 LEU 32 H 0.04 0.36 -0.05 -0.55 8.37 8.17 3dvjA1 LEU 32 HA 0.18 0.07 0.40 -0.75 4.35 4.24 3dvjA1 LEU 32 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 3dvjA1 LEU 32 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.58 3dvjA1 LEU 32 HG -0.00 0.06 -0.02 -0.04 1.64 1.63 3dvjA1 LEU 32 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 3dvjA1 LEU 32 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 3dvjA1 GLY 33 H 0.03 0.69 -0.15 -0.55 8.43 8.45 3dvjA1 GLY 33 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 3dvjA1 GLY 33 HA3 0.02 0.02 0.26 -0.51 4.01 3.81 3dvjA1 THR 34 H 0.02 0.37 -0.35 -0.55 8.28 7.78 3dvjA1 THR 34 HA 0.00 -0.02 0.25 -0.75 4.39 3.87 3dvjA1 THR 34 HB 0.01 0.09 0.30 -0.04 4.32 4.68 3dvjA1 THR 34 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.09 3dvjA1 VAL 35 H 0.05 0.55 -0.01 -0.55 8.24 8.28 3dvjA1 VAL 35 HA -0.05 0.10 0.53 -0.75 4.13 3.95 3dvjA1 VAL 35 HB 0.20 -0.00 0.12 -0.04 2.12 2.40 3dvjA1 VAL 35 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 3dvjA1 VAL 35 HG23 -0.15 0.04 0.03 -0.04 0.95 0.83 3dvjA1 MET 36 H 0.06 0.71 -0.10 -0.55 8.47 8.59 3dvjA1 MET 36 HA 0.05 0.01 0.28 -0.75 4.52 4.11 3dvjA1 MET 36 HB2 0.03 0.12 0.09 -0.04 2.15 2.35 3dvjA1 MET 36 HB3 0.03 -0.13 -0.06 -0.04 2.03 1.83 3dvjA1 MET 36 HG2 0.07 0.33 -0.01 -0.04 2.63 2.97 3dvjA1 MET 36 HG3 0.04 -0.14 -0.07 -0.04 2.56 2.34 3dvjA1 MET 36 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 3dvjA1 ARG 37 H 0.01 0.53 -0.24 -0.55 8.46 8.20 3dvjA1 ARG 37 HA -0.00 0.36 0.47 -0.75 4.34 4.42 3dvjA1 ARG 37 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 3dvjA1 ARG 37 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 3dvjA1 ARG 37 HG2 0.00 0.15 0.11 -0.04 1.67 1.90 3dvjA1 ARG 37 HG3 0.01 0.07 0.05 -0.04 1.67 1.76 3dvjA1 ARG 37 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 3dvjA1 ARG 37 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 3dvjA1 SER 38 H -0.02 0.51 -0.05 -0.55 8.46 8.35 3dvjA1 SER 38 HA -0.05 -0.03 0.43 -0.75 4.49 4.09 3dvjA1 SER 38 HB2 -0.09 0.11 0.17 -0.04 3.95 4.10 3dvjA1 SER 38 HB3 -0.06 -0.06 0.22 -0.04 3.93 3.99 3dvjA1 LEU 39 H -0.03 0.30 -0.80 -0.55 8.37 7.30 3dvjA1 LEU 39 HA -0.10 0.10 0.62 -0.75 4.35 4.22 3dvjA1 LEU 39 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 3dvjA1 LEU 39 HB3 -0.02 -0.10 0.19 -0.04 1.64 1.67 3dvjA1 LEU 39 HG -0.04 0.16 -0.07 -0.04 1.64 1.64 3dvjA1 LEU 39 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.82 3dvjA1 LEU 39 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.66 3dvjA1 GLY 40 H -0.03 0.59 -0.45 -0.55 8.43 7.99 3dvjA1 GLY 40 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 3dvjA1 GLY 40 HA3 -0.02 -0.00 0.43 -0.51 4.01 3.90 3dvjA1 GLN 41 H -0.00 0.57 -0.15 -0.55 8.47 8.34 3dvjA1 GLN 41 HA 0.01 0.10 0.68 -0.75 4.36 4.39 3dvjA1 GLN 41 HB2 0.02 0.04 -0.10 -0.04 2.15 2.07 3dvjA1 GLN 41 HB3 0.02 -0.18 -0.01 -0.04 2.02 1.81 3dvjA1 GLN 41 HG2 0.02 0.21 -0.11 -0.04 2.40 2.48 3dvjA1 GLN 41 HG3 0.03 -0.10 -0.04 -0.04 2.39 2.24 3dvjA1 GLN 41 HE21 0.02 -0.07 -0.13 -0.04 6.97 6.75 3dvjA1 GLN 41 HE22 0.01 0.37 -0.15 -0.04 7.69 7.88 3dvjA1 ASN 42 H 0.01 0.08 0.01 -0.55 8.53 8.08 3dvjA1 ASN 42 HA 0.01 0.26 0.72 -0.75 4.76 5.00 3dvjA1 ASN 42 HB2 0.00 0.09 -0.19 -0.04 2.88 2.74 3dvjA1 ASN 42 HB3 0.01 -0.07 0.14 -0.04 2.79 2.83 3dvjA1 ASN 42 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.91 3dvjA1 ASN 42 HD22 0.00 -0.03 0.01 -0.04 7.74 7.67 3dvjA1 PRO 43 HA 0.01 0.03 0.40 -0.51 4.44 4.37 3dvjA1 PRO 43 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.14 3dvjA1 PRO 43 HB3 0.01 0.04 -0.01 -0.04 2.02 2.03 3dvjA1 PRO 43 HG2 0.02 -0.01 -0.02 -0.04 2.03 1.97 3dvjA1 PRO 43 HG3 0.02 0.08 -0.04 -0.04 2.03 2.05 3dvjA1 PRO 43 HD2 0.01 0.11 0.05 -0.04 3.68 3.81 3dvjA1 PRO 43 HD3 0.01 0.23 -0.24 -0.04 3.65 3.61 3dvjA1 THR 44 H 0.01 0.05 0.21 -0.55 8.28 7.99 3dvjA1 THR 44 HA 0.00 0.23 0.47 -0.75 4.39 4.33 3dvjA1 THR 44 HB 0.00 -0.01 0.16 -0.04 4.32 4.44 3dvjA1 THR 44 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 3dvjA1 GLU 45 H 0.00 0.23 0.17 -0.55 8.60 8.45 3dvjA1 GLU 45 HA 0.00 0.11 0.38 -0.75 4.29 4.03 3dvjA1 GLU 45 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 3dvjA1 GLU 45 HB3 0.00 0.07 0.15 -0.04 1.99 2.17 3dvjA1 GLU 45 HG2 0.00 0.03 -0.14 -0.04 2.34 2.18 3dvjA1 GLU 45 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 3dvjA1 ALA 46 H 0.00 0.06 -0.29 -0.55 8.40 7.63 3dvjA1 ALA 46 HA 0.00 0.10 0.25 -0.75 4.34 3.94 3dvjA1 ALA 46 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3dvjA1 GLU 47 H 0.00 0.06 -0.20 -0.55 8.60 7.91 3dvjA1 GLU 47 HA 0.00 0.08 0.41 -0.75 4.29 4.03 3dvjA1 GLU 47 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3dvjA1 GLU 47 HB3 0.00 0.08 0.01 -0.04 1.99 2.05 3dvjA1 GLU 47 HG2 0.00 0.07 0.04 -0.04 2.34 2.42 3dvjA1 GLU 47 HG3 0.00 -0.13 0.10 -0.04 2.34 2.28 3dvjA1 LEU 48 H 0.00 0.46 -0.22 -0.55 8.37 8.07 3dvjA1 LEU 48 HA 0.00 0.03 0.31 -0.75 4.35 3.93 3dvjA1 LEU 48 HB2 0.00 0.16 0.11 -0.04 1.64 1.87 3dvjA1 LEU 48 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 3dvjA1 LEU 48 HG 0.01 0.06 -0.11 -0.04 1.64 1.55 3dvjA1 LEU 48 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3dvjA1 LEU 48 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.73 3dvjA1 GLN 49 H 0.00 0.48 -0.18 -0.55 8.47 8.22 3dvjA1 GLN 49 HA -0.00 -0.02 0.43 -0.75 4.36 4.01 3dvjA1 GLN 49 HB2 0.00 0.10 0.19 -0.04 2.15 2.40 3dvjA1 GLN 49 HB3 0.00 -0.02 0.04 -0.04 2.02 1.99 3dvjA1 GLN 49 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 3dvjA1 GLN 49 HG3 0.00 0.17 0.07 -0.04 2.39 2.59 3dvjA1 GLN 49 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 3dvjA1 GLN 49 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3dvjA1 ASP 50 H -0.00 0.57 -0.06 -0.55 8.40 8.37 3dvjA1 ASP 50 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 3dvjA1 ASP 50 HB2 -0.00 0.16 0.20 -0.04 2.71 3.03 3dvjA1 ASP 50 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.57 3dvjA1 MET 51 H -0.01 0.57 -0.09 -0.55 8.47 8.39 3dvjA1 MET 51 HA -0.02 0.01 0.41 -0.75 4.52 4.17 3dvjA1 MET 51 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 3dvjA1 MET 51 HB3 -0.04 -0.03 -0.00 -0.04 2.03 1.92 3dvjA1 MET 51 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.57 3dvjA1 MET 51 HG3 -0.01 0.20 -0.00 -0.04 2.56 2.70 3dvjA1 MET 51 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 3dvjA1 ILE 52 H -0.01 0.49 -0.22 -0.55 8.25 7.97 3dvjA1 ILE 52 HA -0.02 0.03 0.29 -0.75 4.18 3.73 3dvjA1 ILE 52 HB -0.00 0.12 0.14 -0.04 1.89 2.11 3dvjA1 ILE 52 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.29 3dvjA1 ILE 52 HG13 -0.01 0.08 -0.01 -0.04 1.21 1.23 3dvjA1 ILE 52 HG23 0.00 0.01 -0.44 -0.04 0.93 0.46 3dvjA1 ILE 52 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 3dvjA1 ASN 53 H -0.01 0.76 0.12 -0.55 8.53 8.85 3dvjA1 ASN 53 HA -0.00 -0.05 0.49 -0.75 4.76 4.44 3dvjA1 ASN 53 HB2 -0.00 -0.03 0.01 -0.04 2.88 2.82 3dvjA1 ASN 53 HB3 -0.01 0.09 0.08 -0.04 2.79 2.92 3dvjA1 ASN 53 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3dvjA1 ASN 53 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 3dvjA1 GLU 54 H -0.02 0.57 -0.47 -0.55 8.60 8.13 3dvjA1 GLU 54 HA -0.02 0.01 0.32 -0.75 4.29 3.84 3dvjA1 VAL 55 H -0.02 0.38 -0.29 -0.55 8.24 7.76 3dvjA1 VAL 55 HA -0.02 0.23 0.94 -0.75 4.13 4.52 3dvjA1 VAL 55 HB -0.04 -0.10 0.21 -0.04 2.12 2.15 3dvjA1 VAL 55 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 3dvjA1 VAL 55 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.86 3dvjA1 ASP 56 H -0.01 0.40 -0.13 -0.55 8.40 8.11 3dvjA1 ASP 56 HA 0.01 0.02 0.61 -0.75 4.63 4.51 3dvjA1 ASP 56 HB2 0.00 0.27 -0.10 -0.04 2.71 2.85 3dvjA1 ASP 56 HB3 0.00 0.08 0.18 -0.04 2.70 2.93 3dvjA1 ALA 57 H 0.00 0.49 -0.07 -0.55 8.40 8.27 3dvjA1 ALA 57 HA -0.00 0.13 0.39 -0.75 4.34 4.11 3dvjA1 ALA 57 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 3dvjA1 ASP 58 H 0.01 0.05 -0.11 -0.55 8.40 7.80 3dvjA1 ASP 58 HA 0.01 0.21 0.55 -0.75 4.63 4.65 3dvjA1 ASP 58 HB2 0.01 0.06 0.13 -0.04 2.71 2.88 3dvjA1 ASP 58 HB3 0.02 -0.00 0.07 -0.04 2.70 2.74 3dvjA1 GLY 59 H 0.01 0.37 -0.75 -0.55 8.43 7.51 3dvjA1 GLY 59 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 3dvjA1 GLY 59 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 3dvjA1 ASN 60 H 0.01 -0.02 -0.44 -0.55 8.53 7.54 3dvjA1 ASN 60 HA 0.01 0.22 0.55 -0.75 4.76 4.80 3dvjA1 ASN 60 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 3dvjA1 ASN 60 HB3 0.02 0.09 -0.04 -0.04 2.79 2.82 3dvjA1 ASN 60 HD21 0.04 -0.00 -0.15 -0.04 7.03 6.87 3dvjA1 ASN 60 HD22 0.03 0.05 -0.06 -0.04 7.74 7.72 3dvjA1 GLY 61 H 0.01 0.06 -0.36 -0.55 8.43 7.59 3dvjA1 GLY 61 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 3dvjA1 GLY 61 HA3 0.01 0.12 0.24 -0.51 4.01 3.87 3dvjA1 THR 62 H 0.02 0.09 -0.42 -0.55 8.28 7.42 3dvjA1 THR 62 HA 0.02 0.22 0.87 -0.75 4.39 4.75 3dvjA1 THR 62 HB 0.04 -0.04 -0.16 -0.04 4.32 4.13 3dvjA1 THR 62 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.94 3dvjA1 ILE 63 H 0.04 0.51 0.18 -0.55 8.25 8.43 3dvjA1 ILE 63 HA 0.07 0.13 0.84 -0.75 4.18 4.46 3dvjA1 ILE 63 HB 0.07 -0.08 0.15 -0.04 1.89 1.99 3dvjA1 ILE 63 HG12 0.01 0.04 -0.04 -0.04 1.49 1.46 3dvjA1 ILE 63 HG13 0.00 0.05 -0.07 -0.04 1.21 1.15 3dvjA1 ILE 63 HG23 0.20 0.03 -0.16 -0.04 0.93 0.97 3dvjA1 ILE 63 HD13 0.01 0.01 -0.24 -0.04 0.88 0.63 3dvjA1 ASP 64 H 0.11 0.10 0.17 -0.55 8.40 8.24 3dvjA1 ASP 64 HA 0.25 0.35 0.91 -0.75 4.63 5.39 3dvjA1 ASP 64 HB2 0.07 0.02 0.22 -0.04 2.71 2.98 3dvjA1 ASP 64 HB3 0.09 0.09 0.08 -0.04 2.70 2.92 3dvjA1 PHE 65 H -0.04 0.26 0.14 -0.55 8.34 8.14 3dvjA1 PHE 65 HA -0.34 0.08 0.46 -0.75 4.62 4.06 3dvjA1 PHE 65 HB2 -0.57 0.06 0.16 -0.04 3.15 2.75 3dvjA1 PHE 65 HB3 -0.19 0.05 0.13 -0.04 3.06 3.01 3dvjA1 PHE 65 HD2 -0.61 0.01 -0.09 -0.04 7.28 6.55 3dvjA1 PHE 65 HE2 0.01 0.02 -0.11 -0.04 7.38 7.27 3dvjA1 PHE 65 HZ 0.17 0.04 -0.05 -0.04 7.32 7.44 3dvjA1 PRO 66 HA 0.06 0.10 0.41 -0.51 4.44 4.49 3dvjA1 PRO 66 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 3dvjA1 PRO 66 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 3dvjA1 PRO 66 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 3dvjA1 PRO 66 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 3dvjA1 PRO 66 HD2 0.11 0.02 0.14 -0.04 3.68 3.91 3dvjA1 PRO 66 HD3 0.23 0.17 0.10 -0.04 3.65 4.12 3dvjA1 GLU 67 H 0.05 0.06 -0.24 -0.55 8.60 7.92 3dvjA1 GLU 67 HA -0.02 0.08 0.47 -0.75 4.29 4.07 3dvjA1 GLU 67 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 3dvjA1 GLU 67 HB3 0.01 0.23 0.14 -0.04 1.99 2.33 3dvjA1 GLU 67 HG2 0.01 0.05 0.20 -0.04 2.34 2.57 3dvjA1 GLU 67 HG3 0.04 -0.10 0.13 -0.04 2.34 2.36 3dvjA1 PHE 68 H 0.14 0.50 -0.20 -0.55 8.34 8.22 3dvjA1 PHE 68 HA -0.10 0.00 0.44 -0.75 4.62 4.20 3dvjA1 PHE 68 HB2 0.19 -0.01 0.00 -0.04 3.15 3.29 3dvjA1 PHE 68 HB3 -0.23 0.17 0.26 -0.04 3.06 3.22 3dvjA1 PHE 68 HD2 -0.35 -0.01 -0.07 -0.04 7.28 6.81 3dvjA1 PHE 68 HE2 -0.25 0.02 -0.07 -0.04 7.38 7.03 3dvjA1 PHE 68 HZ 0.17 0.02 -0.25 -0.04 7.32 7.22 3dvjA1 LEU 69 H -0.18 0.55 -0.03 -0.55 8.37 8.16 3dvjA1 LEU 69 HA -0.58 0.01 0.37 -0.75 4.35 3.40 3dvjA1 LEU 69 HB2 -0.16 0.17 0.14 -0.04 1.64 1.75 3dvjA1 LEU 69 HB3 -0.25 -0.02 -0.00 -0.04 1.64 1.33 3dvjA1 LEU 69 HG -0.57 0.09 0.02 -0.04 1.64 1.14 3dvjA1 LEU 69 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 3dvjA1 LEU 69 HD23 -0.64 -0.01 -0.01 -0.04 0.89 0.18 3dvjA1 THR 70 H -0.13 0.44 -0.17 -0.55 8.28 7.86 3dvjA1 THR 70 HA -0.11 0.00 0.52 -0.75 4.39 4.05 3dvjA1 THR 70 HB -0.08 0.31 0.26 -0.04 4.32 4.77 3dvjA1 THR 70 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 3dvjA1 MET 71 H -0.21 0.53 -0.15 -0.55 8.47 8.09 3dvjA1 MET 71 HA -0.15 0.00 0.42 -0.75 4.52 4.04 3dvjA1 MET 71 HB2 -0.41 0.37 0.24 -0.04 2.15 2.31 3dvjA1 MET 71 HB3 -0.27 -0.06 -0.03 -0.04 2.03 1.63 3dvjA1 MET 71 HG2 -0.12 -0.03 0.04 -0.04 2.63 2.48 3dvjA1 MET 71 HG3 -0.13 0.14 0.09 -0.04 2.56 2.62 3dvjA1 MET 71 HE3 -0.19 -0.01 -0.05 -0.04 2.10 1.82 3dvjA1 MET 72 H -0.41 0.32 -0.19 -0.55 8.47 7.64 3dvjA1 MET 72 HA -0.22 0.07 0.57 -0.75 4.52 4.18 3dvjA1 MET 72 HB2 -0.52 0.04 0.10 -0.04 2.15 1.73 3dvjA1 MET 72 HB3 -0.29 -0.01 0.01 -0.04 2.03 1.71 3dvjA1 MET 72 HG2 -0.33 0.01 -0.05 -0.04 2.63 2.22 3dvjA1 MET 72 HG3 -0.73 0.05 -0.04 -0.04 2.56 1.80 3dvjA1 MET 72 HE3 -0.98 -0.00 -0.11 -0.04 2.10 0.96 3dvjA1 ALA 73 H -0.21 0.57 -0.11 -0.55 8.40 8.10 3dvjA1 ALA 73 HA -0.09 0.03 0.56 -0.75 4.34 4.09 3dvjA1 ALA 73 HB3 -0.09 0.00 0.14 -0.04 1.41 1.43 3dvjA1 ARG 74 H -0.11 0.70 -0.06 -0.55 8.46 8.44 3dvjA1 ARG 74 HA -0.05 -0.01 0.19 -0.75 4.34 3.71 3dvjA1 ARG 74 HB2 -0.08 0.08 0.16 -0.04 1.90 2.01 3dvjA1 ARG 74 HB3 -0.05 -0.04 -0.05 -0.04 1.80 1.61 3dvjA1 ARG 74 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 3dvjA1 ARG 74 HG3 -0.06 0.06 0.03 -0.04 1.67 1.66 3dvjA1 ARG 74 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.08 3dvjA1 ARG 74 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3dvjA1 LYS 75 H -0.09 0.53 -0.06 -0.55 8.42 8.24 3dvjA1 LYS 75 HA -0.04 0.05 0.50 -0.75 4.32 4.08 3dvjA1 MET 76 H -0.07 0.33 -0.62 -0.55 8.47 7.56 3dvjA1 MET 76 HA -0.04 0.08 0.62 -0.75 4.52 4.43 3dvjA1 LYS 77 H -0.03 0.35 -0.84 -0.55 8.42 7.34 3dvjA1 LYS 77 HA -0.02 0.15 0.65 -0.75 4.32 4.34 3dvjA1 GLU 82 HA 0.07 0.05 0.23 -0.75 4.29 3.89 3dvjA1 GLU 83 H 0.04 0.20 0.12 -0.55 8.60 8.41 3dvjA1 GLU 83 HA 0.04 0.02 0.51 -0.75 4.29 4.11 3dvjA1 GLU 83 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 3dvjA1 GLU 83 HB3 0.03 0.03 0.04 -0.04 1.99 2.04 3dvjA1 GLU 84 H 0.06 0.21 -0.40 -0.55 8.60 7.91 3dvjA1 GLU 84 HA 0.07 0.05 0.45 -0.75 4.29 4.10 3dvjA1 ILE 85 H 0.12 0.91 -0.21 -0.55 8.25 8.52 3dvjA1 ILE 85 HA 0.23 0.09 0.38 -0.75 4.18 4.13 3dvjA1 ILE 85 HB 0.21 0.13 0.17 -0.04 1.89 2.36 3dvjA1 ILE 85 HG12 0.05 0.04 0.01 -0.04 1.49 1.55 3dvjA1 ILE 85 HG13 0.08 0.00 0.05 -0.04 1.21 1.31 3dvjA1 ILE 85 HG23 0.17 -0.03 -0.13 -0.04 0.93 0.90 3dvjA1 ILE 85 HD13 0.02 -0.03 0.06 -0.04 0.88 0.89 3dvjA1 ARG 86 H 0.19 0.32 -0.07 -0.55 8.46 8.35 3dvjA1 ARG 86 HA 0.28 -0.01 0.41 -0.75 4.34 4.27 3dvjA1 ARG 86 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 3dvjA1 ARG 86 HB3 0.05 0.13 0.09 -0.04 1.80 2.02 3dvjA1 ARG 86 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.56 3dvjA1 ARG 86 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.54 3dvjA1 ARG 86 HD2 -0.60 -0.03 0.02 -0.04 3.22 2.57 3dvjA1 ARG 86 HD3 -0.34 0.01 0.00 -0.04 3.22 2.86 3dvjA1 GLU 87 H 0.12 0.33 -0.25 -0.55 8.60 8.26 3dvjA1 GLU 87 HA 0.08 0.03 0.39 -0.75 4.29 4.04 3dvjA1 GLU 87 HB2 0.09 0.11 0.09 -0.04 2.09 2.34 3dvjA1 GLU 87 HB3 0.07 0.04 -0.03 -0.04 1.99 2.03 3dvjA1 GLU 87 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 3dvjA1 GLU 87 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 3dvjA1 ALA 88 H 0.21 0.41 -0.21 -0.55 8.40 8.26 3dvjA1 ALA 88 HA 0.23 0.08 0.48 -0.75 4.34 4.38 3dvjA1 ALA 88 HB3 0.44 0.04 0.07 -0.04 1.41 1.92 3dvjA1 PHE 89 H 0.21 0.53 -0.21 -0.55 8.34 8.32 3dvjA1 PHE 89 HA -1.23 -0.01 0.30 -0.75 4.62 2.93 3dvjA1 PHE 89 HB2 -0.56 0.04 0.08 -0.04 3.15 2.67 3dvjA1 PHE 89 HB3 -0.05 0.16 0.21 -0.04 3.06 3.34 3dvjA1 PHE 89 HD2 -0.46 0.09 -0.12 -0.04 7.28 6.75 3dvjA1 PHE 89 HE2 -0.05 0.00 -0.33 -0.04 7.38 6.97 3dvjA1 PHE 89 HZ -0.07 0.05 -0.52 -0.04 7.32 6.74 3dvjA1 ARG 90 H 0.13 0.66 -0.14 -0.55 8.46 8.55 3dvjA1 ARG 90 HA -0.05 -0.10 0.24 -0.75 4.34 3.68 3dvjA1 ARG 90 HB2 0.05 0.15 0.05 -0.04 1.90 2.11 3dvjA1 ARG 90 HB3 0.02 -0.00 0.04 -0.04 1.80 1.81 3dvjA1 ARG 90 HG2 0.11 -0.11 0.01 -0.04 1.67 1.65 3dvjA1 ARG 90 HG3 0.11 0.16 -0.02 -0.04 1.67 1.87 3dvjA1 ARG 90 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 3dvjA1 ARG 90 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 3dvjA1 VAL 91 H 0.04 0.39 -0.75 -0.55 8.24 7.37 3dvjA1 VAL 91 HA -0.07 0.10 0.56 -0.75 4.13 3.96 3dvjA1 VAL 91 HB 0.03 0.19 0.13 -0.04 2.12 2.43 3dvjA1 VAL 91 HG13 -0.33 -0.03 -0.07 -0.04 0.97 0.51 3dvjA1 VAL 91 HG23 0.01 0.05 0.04 -0.04 0.95 1.00 3dvjA1 PHE 92 H 0.07 0.48 -0.11 -0.55 8.34 8.22 3dvjA1 PHE 92 HA -0.08 0.17 0.68 -0.75 4.62 4.63 3dvjA1 PHE 92 HB2 -0.41 0.08 0.11 -0.04 3.15 2.90 3dvjA1 PHE 92 HB3 -0.15 -0.17 -0.05 -0.04 3.06 2.65 3dvjA1 PHE 92 HD2 -0.06 0.09 0.02 -0.04 7.28 7.30 3dvjA1 PHE 92 HE2 0.11 0.00 -0.06 -0.04 7.38 7.40 3dvjA1 PHE 92 HZ 0.11 0.01 -0.07 -0.04 7.32 7.32 3dvjA1 ASP 93 H -0.30 0.52 -0.02 -0.55 8.40 8.06 3dvjA1 ASP 93 HA -0.15 -0.00 0.45 -0.75 4.63 4.18 3dvjA1 ASP 93 HB2 -0.99 0.03 -0.13 -0.04 2.71 1.58 3dvjA1 ASP 93 HB3 -0.36 0.11 0.05 -0.04 2.70 2.45 3dvjA1 LYS 94 H -0.03 0.42 0.17 -0.55 8.42 8.42 3dvjA1 LYS 94 HA -0.03 0.23 0.02 -0.75 4.32 3.79 3dvjA1 ASP 95 H -0.01 -0.04 -0.23 -0.55 8.40 7.57 3dvjA1 ASP 95 HA -0.01 0.27 0.84 -0.75 4.63 4.98 3dvjA1 ASP 95 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 3dvjA1 ASP 95 HB3 -0.01 0.02 0.03 -0.04 2.70 2.71 3dvjA1 GLY 96 H -0.01 0.50 -0.26 -0.55 8.43 8.12 3dvjA1 GLY 96 HA2 0.03 0.07 0.32 -0.51 4.01 3.93 3dvjA1 GLY 96 HA3 0.02 0.13 0.27 -0.51 4.01 3.92 3dvjA1 ASN 97 H 0.06 0.01 -0.38 -0.55 8.53 7.67 3dvjA1 ASN 97 HA 0.08 0.20 0.39 -0.75 4.76 4.68 3dvjA1 ASN 97 HB2 0.12 0.03 0.12 -0.04 2.88 3.11 3dvjA1 ASN 97 HB3 0.07 0.06 0.03 -0.04 2.79 2.91 3dvjA1 ASN 97 HD21 0.11 -0.03 -0.07 -0.04 7.03 6.99 3dvjA1 ASN 97 HD22 0.08 0.05 -0.03 -0.04 7.74 7.80 3dvjA1 GLY 98 H 0.13 0.02 -0.56 -0.55 8.43 7.46 3dvjA1 GLY 98 HA2 0.23 0.02 0.19 -0.51 4.01 3.94 3dvjA1 GLY 98 HA3 -0.02 0.16 0.47 -0.51 4.01 4.11 3dvjA1 TYR 99 H 0.22 0.16 -0.20 -0.55 8.29 7.92 3dvjA1 TYR 99 HA 0.19 0.20 0.70 -0.75 4.56 4.90 3dvjA1 TYR 99 HB2 0.06 -0.03 -0.11 -0.04 3.06 2.94 3dvjA1 TYR 99 HB3 0.07 -0.01 -0.21 -0.04 2.98 2.78 3dvjA1 TYR 99 HD2 0.07 0.02 -0.28 -0.04 7.15 6.92 3dvjA1 TYR 99 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 3dvjA1 ILE 100 H 0.15 0.92 0.24 -0.55 8.25 9.01 3dvjA1 ILE 100 HA 0.00 0.08 0.85 -0.75 4.18 4.37 3dvjA1 ILE 100 HB 0.05 -0.07 0.18 -0.04 1.89 2.02 3dvjA1 ILE 100 HG12 -0.26 0.01 -0.27 -0.04 1.49 0.92 3dvjA1 ILE 100 HG13 -0.39 -0.05 -0.15 -0.04 1.21 0.57 3dvjA1 ILE 100 HG23 0.08 0.07 -0.17 -0.04 0.93 0.87 3dvjA1 ILE 100 HD13 -0.31 0.02 -0.06 -0.04 0.88 0.49 3dvjA1 SER 101 H 0.06 0.10 0.08 -0.55 8.46 8.16 3dvjA1 SER 101 HA 0.07 0.24 0.66 -0.75 4.49 4.70 3dvjA1 SER 101 HB2 0.04 -0.03 0.20 -0.04 3.95 4.12 3dvjA1 SER 101 HB3 0.05 0.13 0.07 -0.04 3.93 4.13 3dvjA1 ALA 102 H 0.04 0.23 0.19 -0.55 8.40 8.32 3dvjA1 ALA 102 HA 0.06 0.16 0.43 -0.75 4.34 4.23 3dvjA1 ALA 102 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3dvjA1 ALA 103 H 0.04 0.08 -0.04 -0.55 8.40 7.93 3dvjA1 ALA 103 HA 0.04 0.11 0.34 -0.75 4.34 4.08 3dvjA1 ALA 103 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3dvjA1 GLU 104 H 0.05 -0.01 -0.18 -0.55 8.60 7.91 3dvjA1 GLU 104 HA 0.08 0.11 0.55 -0.75 4.29 4.28 3dvjA1 GLU 104 HB2 0.06 -0.11 0.12 -0.04 2.09 2.12 3dvjA1 GLU 104 HB3 0.06 0.43 0.16 -0.04 1.99 2.59 3dvjA1 GLU 104 HG2 0.01 0.07 0.17 -0.04 2.34 2.56 3dvjA1 GLU 104 HG3 0.02 -0.08 0.10 -0.04 2.34 2.33 3dvjA1 LEU 105 H 0.09 0.29 -0.37 -0.55 8.37 7.84 3dvjA1 LEU 105 HA 0.24 0.11 0.55 -0.75 4.35 4.49 3dvjA1 LEU 105 HB2 0.13 0.00 0.06 -0.04 1.64 1.79 3dvjA1 LEU 105 HB3 0.09 0.05 0.21 -0.04 1.64 1.95 3dvjA1 LEU 105 HG 0.10 -0.02 -0.26 -0.04 1.64 1.42 3dvjA1 LEU 105 HD13 0.21 0.01 -0.00 -0.04 0.93 1.10 3dvjA1 LEU 105 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3dvjA1 ARG 106 H 0.07 0.82 0.07 -0.55 8.46 8.87 3dvjA1 ARG 106 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 3dvjA1 ARG 106 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 3dvjA1 ARG 106 HB3 0.06 0.14 0.20 -0.04 1.80 2.16 3dvjA1 ARG 106 HG2 0.04 0.04 -0.17 -0.04 1.67 1.55 3dvjA1 ARG 106 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 3dvjA1 HIS 107 H 0.13 0.53 -0.19 -0.55 8.41 8.33 3dvjA1 HIS 107 HA -0.02 0.00 0.32 -0.75 4.63 4.18 3dvjA1 HIS 107 HB2 -0.01 -0.06 0.11 -0.04 3.26 3.25 3dvjA1 HIS 107 HB3 -0.02 0.05 0.21 -0.04 3.20 3.39 3dvjA1 HIS 107 HD2 -0.06 0.05 -0.01 -0.04 6.97 6.90 3dvjA1 HIS 107 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 3dvjA1 VAL 108 H -0.03 0.43 -0.22 -0.55 8.24 7.87 3dvjA1 VAL 108 HA -0.36 0.11 0.48 -0.75 4.13 3.61 3dvjA1 VAL 108 HB -0.11 0.03 0.20 -0.04 2.12 2.20 3dvjA1 VAL 108 HG13 -0.46 -0.01 -0.17 -0.04 0.97 0.28 3dvjA1 VAL 108 HG23 -0.40 0.01 0.09 -0.04 0.95 0.61 3dvjA1 MET 109 H -0.02 0.56 -0.12 -0.55 8.47 8.34 3dvjA1 MET 109 HA -0.03 0.07 0.48 -0.75 4.52 4.28 3dvjA1 MET 109 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3dvjA1 MET 109 HB3 0.00 -0.08 -0.05 -0.04 2.03 1.86 3dvjA1 MET 109 HG2 0.08 0.18 0.02 -0.04 2.63 2.87 3dvjA1 MET 109 HG3 0.06 -0.11 -0.07 -0.04 2.56 2.39 3dvjA1 MET 109 HE3 0.14 0.01 -0.15 -0.04 2.10 2.06 3dvjA1 THR 110 H -0.08 0.50 -0.23 -0.55 8.28 7.93 3dvjA1 THR 110 HA -0.04 0.31 0.34 -0.75 4.39 4.25 3dvjA1 THR 110 HB -0.07 0.14 0.14 -0.04 4.32 4.49 3dvjA1 THR 110 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 3dvjA1 ASN 111 H -0.21 0.31 -0.36 -0.55 8.53 7.73 3dvjA1 ASN 111 HA -0.13 0.01 0.55 -0.75 4.76 4.43 3dvjA1 ASN 111 HB2 -0.51 0.12 0.22 -0.04 2.88 2.67 3dvjA1 ASN 111 HB3 -0.27 0.16 0.16 -0.04 2.79 2.79 3dvjA1 ASN 111 HD21 -0.11 0.04 0.24 -0.04 7.03 7.16 3dvjA1 ASN 111 HD22 -0.20 -0.01 0.12 -0.04 7.74 7.61 3dvjA1 LEU 112 H -0.12 0.27 -0.54 -0.55 8.37 7.43 3dvjA1 LEU 112 HA -0.11 0.12 0.77 -0.75 4.35 4.38 3dvjA1 LEU 112 HB2 -0.09 0.03 0.14 -0.04 1.64 1.68 3dvjA1 LEU 112 HB3 -0.15 -0.05 0.18 -0.04 1.64 1.57 3dvjA1 LEU 112 HG -0.13 0.17 -0.07 -0.04 1.64 1.57 3dvjA1 LEU 112 HD13 -0.08 -0.05 -0.05 -0.04 0.93 0.71 3dvjA1 LEU 112 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.68 3dvjA1 GLY 113 H -0.07 0.40 -0.52 -0.55 8.43 7.69 3dvjA1 GLY 113 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 3dvjA1 GLY 113 HA3 -0.05 0.01 0.36 -0.51 4.01 3.82 3dvjA1 GLU 114 H -0.05 0.46 -0.18 -0.55 8.60 8.29 3dvjA1 GLU 114 HA -0.02 0.09 0.69 -0.75 4.29 4.30 3dvjA1 GLU 114 HB2 -0.02 -0.02 -0.26 -0.04 2.09 1.75 3dvjA1 GLU 114 HB3 -0.00 -0.11 -0.21 -0.04 1.99 1.63 3dvjA1 GLU 114 HG2 -0.04 0.16 -0.13 -0.04 2.34 2.28 3dvjA1 GLU 114 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.14 3dvjA1 LYS 115 H -0.01 0.22 0.10 -0.55 8.42 8.18 3dvjA1 LYS 115 HA -0.00 0.15 0.80 -0.75 4.32 4.52 3dvjA1 LEU 116 H 0.01 0.27 0.03 -0.55 8.37 8.13 3dvjA1 LEU 116 HA 0.01 0.17 0.93 -0.75 4.35 4.70 3dvjA1 LEU 116 HB2 0.02 0.03 -0.06 -0.04 1.64 1.58 3dvjA1 LEU 116 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.44 3dvjA1 LEU 116 HG 0.01 -0.01 -0.53 -0.04 1.64 1.06 3dvjA1 LEU 116 HD13 0.02 0.01 -0.15 -0.04 0.93 0.78 3dvjA1 LEU 116 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 3dvjA1 THR 117 H 0.01 0.14 0.13 -0.55 8.28 8.01 3dvjA1 THR 117 HA 0.01 0.18 0.50 -0.75 4.39 4.32 3dvjA1 THR 117 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 3dvjA1 THR 117 HG23 0.01 0.06 0.03 -0.04 1.22 1.27 3dvjA1 ASP 118 H 0.01 0.22 0.18 -0.55 8.40 8.26 3dvjA1 ASP 118 HA 0.02 0.11 0.34 -0.75 4.63 4.35 3dvjA1 ASP 118 HB2 0.01 -0.03 0.15 -0.04 2.71 2.81 3dvjA1 ASP 118 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 3dvjA1 GLU 119 H 0.01 0.07 -0.28 -0.55 8.60 7.86 3dvjA1 GLU 119 HA 0.01 0.08 0.42 -0.75 4.29 4.05 3dvjA1 GLU 119 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 3dvjA1 GLU 119 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3dvjA1 GLU 119 HG2 0.01 0.05 -0.04 -0.04 2.34 2.31 3dvjA1 GLU 119 HG3 0.01 0.01 -0.25 -0.04 2.34 2.08 3dvjA1 GLU 120 H 0.01 0.15 -0.23 -0.55 8.60 7.99 3dvjA1 GLU 120 HA 0.02 0.10 0.51 -0.75 4.29 4.16 3dvjA1 GLU 120 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 3dvjA1 GLU 120 HB3 0.02 0.09 0.00 -0.04 1.99 2.06 3dvjA1 GLU 120 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3dvjA1 GLU 120 HG3 0.01 -0.11 0.04 -0.04 2.34 2.24 3dvjA1 VAL 121 H 0.02 0.44 -0.21 -0.55 8.24 7.94 3dvjA1 VAL 121 HA 0.04 0.08 0.48 -0.75 4.13 3.97 3dvjA1 VAL 121 HB 0.03 0.22 0.15 -0.04 2.12 2.48 3dvjA1 VAL 121 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 3dvjA1 VAL 121 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 3dvjA1 ASP 122 H 0.02 0.39 -0.13 -0.55 8.40 8.14 3dvjA1 ASP 122 HA 0.03 -0.02 0.30 -0.75 4.63 4.18 3dvjA1 ASP 122 HB2 0.02 0.09 0.15 -0.04 2.71 2.92 3dvjA1 ASP 122 HB3 0.02 0.00 -0.00 -0.04 2.70 2.68 3dvjA1 GLU 123 H 0.02 0.48 -0.25 -0.55 8.60 8.30 3dvjA1 GLU 123 HA 0.01 0.02 0.35 -0.75 4.29 3.92 3dvjA1 MET 124 H 0.02 0.41 -0.32 -0.55 8.47 8.04 3dvjA1 MET 124 HA 0.02 0.03 0.32 -0.75 4.52 4.13 3dvjA1 MET 124 HB2 0.04 0.10 0.19 -0.04 2.15 2.44 3dvjA1 MET 124 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 3dvjA1 MET 124 HG2 0.03 -0.03 -0.01 -0.04 2.63 2.58 3dvjA1 MET 124 HG3 0.03 0.20 0.10 -0.04 2.56 2.84 3dvjA1 MET 124 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.97 3dvjA1 ILE 125 H 0.03 0.50 0.00 -0.55 8.25 8.23 3dvjA1 ILE 125 HA 0.04 -0.04 0.36 -0.75 4.18 3.79 3dvjA1 ILE 125 HB 0.03 0.14 0.08 -0.04 1.89 2.10 3dvjA1 ILE 125 HG12 0.04 0.19 0.00 -0.04 1.49 1.68 3dvjA1 ILE 125 HG13 0.04 -0.13 -0.04 -0.04 1.21 1.04 3dvjA1 ILE 125 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.66 3dvjA1 ILE 125 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.74 3dvjA1 ARG 126 H 0.02 0.62 -0.45 -0.55 8.46 8.11 3dvjA1 ARG 126 HA 0.02 -0.07 0.31 -0.75 4.34 3.84 3dvjA1 ARG 126 HB2 0.02 0.10 0.10 -0.04 1.90 2.07 3dvjA1 ARG 126 HB3 0.01 0.08 0.08 -0.04 1.80 1.93 3dvjA1 ARG 126 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 3dvjA1 ARG 126 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 3dvjA1 ARG 126 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 3dvjA1 ARG 126 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3dvjA1 GLU 127 H 0.01 0.52 -0.17 -0.55 8.60 8.42 3dvjA1 GLU 127 HA 0.00 0.12 0.54 -0.75 4.29 4.20 3dvjA1 GLU 127 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 3dvjA1 GLU 127 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 3dvjA1 GLU 127 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 3dvjA1 GLU 127 HG3 0.00 0.10 -0.02 -0.04 2.34 2.39 3dvjA1 ALA 128 H 0.01 0.31 -0.24 -0.55 8.40 7.94 3dvjA1 ALA 128 HA -0.01 0.15 0.77 -0.75 4.34 4.48 3dvjA1 ALA 128 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.36 3dvjA1 ASP 129 H 0.02 0.45 -0.12 -0.55 8.40 8.20 3dvjA1 ASP 129 HA 0.05 -0.13 0.32 -0.75 4.63 4.11 3dvjA1 ASP 129 HB2 0.04 0.15 -0.04 -0.04 2.71 2.83 3dvjA1 ASP 129 HB3 0.03 0.16 0.11 -0.04 2.70 2.95 3dvjA1 ILE 130 H 0.03 -0.03 0.28 -0.55 8.25 7.98 3dvjA1 ILE 130 HA 0.01 0.30 0.77 -0.75 4.18 4.50 3dvjA1 ILE 130 HB 0.01 -0.16 0.17 -0.04 1.89 1.88 3dvjA1 ILE 130 HG12 -0.00 0.12 -0.09 -0.04 1.49 1.47 3dvjA1 ILE 130 HG13 0.00 0.15 0.10 -0.04 1.21 1.41 3dvjA1 ILE 130 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3dvjA1 ILE 130 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.84 3dvjA1 ASP 131 H 0.04 -0.04 0.16 -0.55 8.40 8.01 3dvjA1 ASP 131 HA 0.02 0.25 0.52 -0.75 4.63 4.66 3dvjA1 ASP 131 HB2 0.04 0.08 0.10 -0.04 2.71 2.88 3dvjA1 ASP 131 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 3dvjA1 GLY 132 H 0.03 -0.01 -0.24 -0.55 8.43 7.68 3dvjA1 GLY 132 HA2 0.02 0.07 0.19 -0.51 4.01 3.79 3dvjA1 GLY 132 HA3 0.02 0.24 0.38 -0.51 4.01 4.13 3dvjA1 ASP 133 H 0.04 -0.01 -0.14 -0.55 8.40 7.75 3dvjA1 ASP 133 HA 0.01 0.25 0.58 -0.75 4.63 4.72 3dvjA1 ASP 133 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 3dvjA1 ASP 133 HB3 0.03 0.04 0.00 -0.04 2.70 2.74 3dvjA1 GLY 134 H 0.03 -0.03 -0.45 -0.55 8.43 7.43 3dvjA1 GLY 134 HA2 0.03 0.05 0.15 -0.51 4.01 3.74 3dvjA1 GLY 134 HA3 0.02 0.13 0.30 -0.51 4.01 3.95 3dvjA1 GLN 135 H 0.07 0.01 -0.35 -0.55 8.47 7.65 3dvjA1 GLN 135 HA 0.09 0.22 0.62 -0.75 4.36 4.53 3dvjA1 GLN 135 HB2 0.19 -0.06 -0.20 -0.04 2.15 2.04 3dvjA1 GLN 135 HB3 0.19 0.03 -0.16 -0.04 2.02 2.03 3dvjA1 GLN 135 HG2 0.05 0.02 -0.12 -0.04 2.40 2.31 3dvjA1 GLN 135 HG3 0.02 0.11 -0.45 -0.04 2.39 2.02 3dvjA1 GLN 135 HE21 0.01 0.02 -0.10 -0.04 6.97 6.85 3dvjA1 GLN 135 HE22 0.03 -0.11 -0.07 -0.04 7.69 7.51 3dvjA1 VAL 136 H 0.13 0.60 0.20 -0.55 8.24 8.62 3dvjA1 VAL 136 HA 0.12 0.08 0.86 -0.75 4.13 4.44 3dvjA1 VAL 136 HB 0.12 -0.03 0.16 -0.04 2.12 2.33 3dvjA1 VAL 136 HG13 0.19 0.04 -0.20 -0.04 0.97 0.96 3dvjA1 VAL 136 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 3dvjA1 ASN 137 H 0.12 0.07 0.14 -0.55 8.53 8.31 3dvjA1 ASN 137 HA 0.03 0.39 0.96 -0.75 4.76 5.39 3dvjA1 ASN 137 HB2 -0.25 0.08 0.24 -0.04 2.88 2.91 3dvjA1 ASN 137 HB3 -0.02 0.07 0.06 -0.04 2.79 2.86 3dvjA1 ASN 137 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 3dvjA1 ASN 137 HD22 0.10 0.11 0.04 -0.04 7.74 7.95 3dvjA1 TYR 138 H -0.18 0.35 0.20 -0.55 8.29 8.11 3dvjA1 TYR 138 HA -0.96 0.15 0.34 -0.75 4.56 3.33 3dvjA1 TYR 138 HB2 -0.92 0.10 0.14 -0.04 3.06 2.34 3dvjA1 TYR 138 HB3 -0.36 -0.05 0.17 -0.04 2.98 2.70 3dvjA1 TYR 138 HD2 -0.68 -0.01 -0.05 -0.04 7.15 6.37 3dvjA1 TYR 138 HE2 -0.05 0.04 -0.19 -0.04 6.85 6.61 3dvjA1 GLU 139 H -0.05 0.10 -0.09 -0.55 8.60 8.02 3dvjA1 GLU 139 HA -0.26 0.00 0.30 -0.75 4.29 3.57 3dvjA1 GLU 139 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 3dvjA1 GLU 139 HB3 -0.02 0.00 0.08 -0.04 1.99 2.00 3dvjA1 GLU 139 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.31 3dvjA1 GLU 139 HG3 -0.04 0.01 -0.18 -0.04 2.34 2.09 3dvjA1 GLU 140 H -0.02 0.00 -0.33 -0.55 8.60 7.71 3dvjA1 GLU 140 HA -0.03 0.13 0.61 -0.75 4.29 4.25 3dvjA1 GLU 140 HB2 0.07 -0.14 0.17 -0.04 2.09 2.15 3dvjA1 GLU 140 HB3 0.03 0.28 0.06 -0.04 1.99 2.32 3dvjA1 GLU 140 HG2 0.02 0.12 0.16 -0.04 2.34 2.60 3dvjA1 GLU 140 HG3 0.02 -0.06 0.08 -0.04 2.34 2.34 3dvjA1 PHE 141 H 0.12 0.69 -0.09 -0.55 8.34 8.50 3dvjA1 PHE 141 HA -0.05 0.05 0.51 -0.75 4.62 4.37 3dvjA1 PHE 141 HB2 0.25 -0.05 -0.02 -0.04 3.15 3.30 3dvjA1 PHE 141 HB3 -0.09 0.09 0.15 -0.04 3.06 3.17 3dvjA1 PHE 141 HD2 -0.11 -0.02 -0.13 -0.04 7.28 6.97 3dvjA1 PHE 141 HE2 -0.27 0.09 -0.06 -0.04 7.38 7.09 3dvjA1 PHE 141 HZ 0.07 0.03 -0.24 -0.04 7.32 7.14 3dvjA1 VAL 142 H -0.25 0.57 -0.13 -0.55 8.24 7.88 3dvjA1 VAL 142 HA -0.25 0.06 0.42 -0.75 4.13 3.61 3dvjA1 VAL 142 HB -0.27 0.09 0.18 -0.04 2.12 2.07 3dvjA1 VAL 142 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 3dvjA1 VAL 142 HG23 -0.75 0.03 -0.04 -0.04 0.95 0.15 3dvjA1 GLN 143 H -0.13 0.32 -0.15 -0.55 8.47 7.96 3dvjA1 GLN 143 HA -0.09 0.04 0.29 -0.75 4.36 3.84 3dvjA1 GLN 143 HB2 -0.07 0.15 0.09 -0.04 2.15 2.28 3dvjA1 GLN 143 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 3dvjA1 GLN 143 HG2 -0.08 0.23 0.25 -0.04 2.40 2.75 3dvjA1 GLN 143 HG3 -0.05 -0.08 0.10 -0.04 2.39 2.32 3dvjA1 GLN 143 HE21 -0.03 -0.00 0.00 -0.04 6.97 6.90 3dvjA1 GLN 143 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 3dvjA1 MET 144 H -0.17 0.40 -0.26 -0.55 8.47 7.89 3dvjA1 MET 144 HA -0.11 0.04 0.64 -0.75 4.52 4.33 3dvjA1 MET 144 HB2 -0.12 0.02 0.15 -0.04 2.15 2.15 3dvjA1 MET 144 HB3 -0.32 0.18 0.13 -0.04 2.03 1.98 3dvjA1 MET 144 HG2 -0.19 0.02 -0.10 -0.04 2.63 2.32 3dvjA1 MET 144 HG3 -0.10 -0.02 0.06 -0.04 2.56 2.46 3dvjA1 MET 144 HE3 -0.43 0.02 -0.07 -0.04 2.10 1.57 3dvjA1 MET 145 H -0.32 0.37 -0.33 -0.55 8.47 7.64 3dvjA1 MET 145 HA -0.20 0.10 0.63 -0.75 4.52 4.29 3dvjA1 MET 145 HB2 -0.26 0.05 0.12 -0.04 2.15 2.02 3dvjA1 MET 145 HB3 -0.16 -0.03 0.14 -0.04 2.03 1.94 3dvjA1 MET 145 HG2 -1.15 0.20 -0.03 -0.04 2.63 1.62 3dvjA1 MET 145 HG3 -0.60 -0.10 -0.05 -0.04 2.56 1.77 3dvjA1 MET 145 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 3dvjA1 THR 146 H -0.12 0.15 -0.68 -0.55 8.28 7.07 3dvjA1 THR 146 HA -0.06 0.18 0.83 -0.75 4.39 4.59 3dvjA1 THR 146 HB -0.07 0.02 0.10 -0.04 4.32 4.33 3dvjA1 THR 146 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 3dvjA1 ALA 147 H -0.08 0.14 -0.20 -0.55 8.40 7.72 3dvjA1 ALA 147 HA -0.04 0.03 0.21 -0.75 4.34 3.79 3dvjA1 ALA 147 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38