============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 2 0.840 11.085 -15.527 -8.862 -99.200 -91.000 PHE 6 1.000 6.135 -7.910 -1.852 -99.200 -91.000 PHE 24 1.000 -4.954 2.868 -4.242 -99.200 -91.000 TYR 38 0.840 3.699 10.042 5.138 -99.200 -91.000 TYR 76 0.840 -3.377 5.999 -7.758 -99.200 -91.000 PHE 87 1.000 12.610 -0.290 2.466 -99.200 -91.000 TYR 123 0.840 -19.540 8.359 6.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3oA4 SER 2 HA -0.02 -0.03 0.10 -0.75 4.49 3.79 2k3oA4 SER 2 HB3 -0.04 -0.14 -0.04 -0.04 3.93 3.68 2k3oA4 SER 2 HB2 -0.06 0.01 0.02 -0.04 3.95 3.89 2k3oA4 TYR 3 H 0.11 0.12 -0.10 -0.55 8.29 7.87 2k3oA4 TYR 3 HA 0.02 0.24 0.79 -0.75 4.56 4.86 2k3oA4 TYR 3 HB3 0.05 -0.17 0.11 -0.04 2.98 2.94 2k3oA4 TYR 3 HD2 0.02 -0.10 -0.04 -0.04 7.15 7.00 2k3oA4 TYR 3 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 2k3oA4 TYR 3 HB2 0.04 -0.00 -0.08 -0.04 3.06 2.97 2k3oA4 SER 4 H 0.08 0.35 -0.16 -0.55 8.46 8.19 2k3oA4 SER 4 HA 0.07 0.06 0.40 -0.75 4.49 4.27 2k3oA4 SER 4 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.94 2k3oA4 SER 4 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 2k3oA4 SER 5 H 0.14 0.15 -0.22 -0.55 8.46 7.98 2k3oA4 SER 5 HA 0.09 0.12 0.38 -0.75 4.49 4.32 2k3oA4 SER 5 HB3 0.07 0.07 -0.01 -0.04 3.93 4.01 2k3oA4 SER 5 HB2 0.12 -0.01 -0.02 -0.04 3.95 4.01 2k3oA4 ALA 6 H 0.13 0.16 -0.31 -0.55 8.40 7.83 2k3oA4 ALA 6 HA -0.02 0.11 0.49 -0.75 4.34 4.17 2k3oA4 ALA 6 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2k3oA4 PHE 7 H 0.24 0.55 -0.08 -0.55 8.34 8.50 2k3oA4 PHE 7 HA 0.02 0.12 0.65 -0.75 4.62 4.66 2k3oA4 PHE 7 HB3 0.05 0.06 0.18 -0.04 3.06 3.31 2k3oA4 PHE 7 HD2 0.04 0.11 -0.06 -0.04 7.28 7.33 2k3oA4 PHE 7 HE2 0.04 0.02 -0.14 -0.04 7.38 7.27 2k3oA4 PHE 7 HZ 0.04 0.01 -0.12 -0.04 7.32 7.21 2k3oA4 PHE 7 HB2 0.05 0.03 0.09 -0.04 3.15 3.28 2k3oA4 ALA 8 H 0.25 0.65 -0.15 -0.55 8.40 8.60 2k3oA4 ALA 8 HA 0.10 -0.03 0.40 -0.75 4.34 4.06 2k3oA4 ALA 8 HB3 0.11 0.02 0.05 -0.04 1.41 1.56 2k3oA4 GLN 9 H 0.04 0.24 -0.51 -0.55 8.47 7.69 2k3oA4 GLN 9 HA 0.00 0.05 0.57 -0.75 4.36 4.23 2k3oA4 GLN 9 HB3 -0.00 0.08 0.24 -0.04 2.02 2.30 2k3oA4 GLN 9 HG3 -0.03 -0.03 -0.25 -0.04 2.39 2.04 2k3oA4 GLN 9 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.85 2k3oA4 GLN 9 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2k3oA4 GLN 9 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.18 2k3oA4 GLN 9 HG2 -0.03 0.04 0.08 -0.04 2.40 2.44 2k3oA4 ALA 10 H -0.05 0.53 0.04 -0.55 8.40 8.37 2k3oA4 ALA 10 HA -0.05 0.05 0.39 -0.75 4.34 3.98 2k3oA4 ALA 10 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 2k3oA4 ALA 11 H -0.16 0.61 -0.09 -0.55 8.40 8.21 2k3oA4 ALA 11 HA -0.11 0.04 0.43 -0.75 4.34 3.94 2k3oA4 ALA 11 HB3 -0.14 0.00 0.09 -0.04 1.41 1.33 2k3oA4 SER 12 H -0.01 0.62 -0.25 -0.55 8.46 8.28 2k3oA4 SER 12 HA 0.02 -0.07 0.35 -0.75 4.49 4.03 2k3oA4 SER 12 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 2k3oA4 SER 12 HB2 0.01 0.15 0.22 -0.04 3.95 4.29 2k3oA4 SER 13 H -0.02 0.57 -0.23 -0.55 8.46 8.23 2k3oA4 SER 13 HA -0.01 0.01 0.36 -0.75 4.49 4.10 2k3oA4 SER 13 HB3 -0.03 0.06 0.16 -0.04 3.93 4.07 2k3oA4 SER 13 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 2k3oA4 SER 14 H -0.03 0.57 -0.09 -0.55 8.46 8.37 2k3oA4 SER 14 HA -0.01 0.04 0.51 -0.75 4.49 4.28 2k3oA4 SER 14 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.76 2k3oA4 SER 14 HB2 -0.04 0.08 0.17 -0.04 3.95 4.13 2k3oA4 LEU 15 H 0.00 0.83 0.05 -0.55 8.37 8.70 2k3oA4 LEU 15 HA 0.03 -0.03 0.31 -0.75 4.35 3.90 2k3oA4 LEU 15 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.60 2k3oA4 LEU 15 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2k3oA4 LEU 15 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 2k3oA4 LEU 15 HD23 0.09 -0.02 -0.00 -0.04 0.89 0.91 2k3oA4 LEU 15 HB2 0.04 0.06 0.03 -0.04 1.64 1.74 2k3oA4 ALA 16 H 0.02 0.67 -0.18 -0.55 8.40 8.36 2k3oA4 ALA 16 HA 0.04 -0.02 0.45 -0.75 4.34 4.05 2k3oA4 ALA 16 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 2k3oA4 THR 17 H 0.01 0.29 -0.40 -0.55 8.28 7.63 2k3oA4 THR 17 HA 0.00 0.05 0.65 -0.75 4.39 4.34 2k3oA4 THR 17 HB -0.00 0.20 0.28 -0.04 4.32 4.75 2k3oA4 THR 17 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.09 2k3oA4 SER 18 H 0.01 0.57 -0.02 -0.55 8.46 8.47 2k3oA4 SER 18 HA -0.01 0.03 0.46 -0.75 4.49 4.21 2k3oA4 SER 18 HB3 -0.02 -0.17 0.15 -0.04 3.93 3.85 2k3oA4 SER 18 HB2 0.01 0.14 0.23 -0.04 3.95 4.29 2k3oA4 SER 19 H -0.00 0.65 0.28 -0.55 8.46 8.84 2k3oA4 SER 19 HA 0.00 0.05 0.34 -0.75 4.49 4.14 2k3oA4 SER 19 HB3 -0.01 -0.01 0.13 -0.04 3.93 3.99 2k3oA4 SER 19 HB2 -0.00 0.15 0.15 -0.04 3.95 4.21 2k3oA4 ALA 20 H -0.02 0.11 -0.25 -0.55 8.40 7.69 2k3oA4 ALA 20 HA -0.04 0.11 0.40 -0.75 4.34 4.05 2k3oA4 ALA 20 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.32 2k3oA4 ILE 21 H -0.06 0.30 -0.26 -0.55 8.25 7.68 2k3oA4 ILE 21 HA -0.31 0.05 0.54 -0.75 4.18 3.71 2k3oA4 ILE 21 HB -0.04 0.21 0.19 -0.04 1.89 2.21 2k3oA4 ILE 21 HG13 -0.08 -0.07 -0.01 -0.04 1.21 1.00 2k3oA4 ILE 21 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2k3oA4 ILE 21 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 2k3oA4 ILE 21 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.26 2k3oA4 SER 22 H -0.01 0.59 0.03 -0.55 8.46 8.52 2k3oA4 SER 22 HA 0.19 -0.05 0.41 -0.75 4.49 4.28 2k3oA4 SER 22 HB3 0.07 -0.05 0.03 -0.04 3.93 3.94 2k3oA4 SER 22 HB2 0.03 0.06 0.10 -0.04 3.95 4.11 2k3oA4 ARG 23 H -0.02 0.66 -0.12 -0.55 8.46 8.43 2k3oA4 ARG 23 HA 0.02 0.02 0.56 -0.75 4.34 4.19 2k3oA4 ARG 23 HB3 -0.02 0.00 0.01 -0.04 1.80 1.76 2k3oA4 ARG 23 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 2k3oA4 ARG 23 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2k3oA4 ARG 23 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 2k3oA4 ARG 23 HG2 0.01 -0.05 0.00 -0.04 1.67 1.58 2k3oA4 ARG 23 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 2k3oA4 ALA 24 H -0.12 0.44 -0.22 -0.55 8.40 7.96 2k3oA4 ALA 24 HA -0.08 0.05 0.51 -0.75 4.34 4.06 2k3oA4 ALA 24 HB3 -0.26 0.01 0.16 -0.04 1.41 1.27 2k3oA4 PHE 25 H -0.24 0.62 -0.09 -0.55 8.34 8.08 2k3oA4 PHE 25 HA -0.05 -0.03 0.44 -0.75 4.62 4.21 2k3oA4 PHE 25 HB3 0.23 -0.02 -0.01 -0.04 3.06 3.22 2k3oA4 PHE 25 HD2 -0.19 -0.02 -0.04 -0.04 7.28 6.98 2k3oA4 PHE 25 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.10 2k3oA4 PHE 25 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.10 2k3oA4 PHE 25 HB2 0.07 0.08 0.15 -0.04 3.15 3.42 2k3oA4 ALA 26 H 0.13 0.44 -0.12 -0.55 8.40 8.31 2k3oA4 ALA 26 HA 0.12 0.07 0.60 -0.75 4.34 4.38 2k3oA4 ALA 26 HB3 0.07 -0.03 0.11 -0.04 1.41 1.51 2k3oA4 SER 27 H 0.04 0.48 -0.17 -0.55 8.46 8.27 2k3oA4 SER 27 HA 0.02 -0.00 0.48 -0.75 4.49 4.24 2k3oA4 SER 27 HB3 0.00 0.07 0.21 -0.04 3.93 4.16 2k3oA4 SER 27 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 2k3oA4 VAL 28 H 0.06 0.40 -0.11 -0.55 8.24 8.04 2k3oA4 VAL 28 HA 0.04 -0.00 0.61 -0.75 4.13 4.03 2k3oA4 VAL 28 HB 0.05 -0.25 0.01 -0.04 2.12 1.89 2k3oA4 VAL 28 HG13 0.01 0.06 -0.13 -0.04 0.97 0.87 2k3oA4 VAL 28 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 2k3oA4 SER 29 H 0.05 0.10 0.18 -0.55 8.46 8.25 2k3oA4 SER 29 HA 0.08 0.17 0.74 -0.75 4.49 4.72 2k3oA4 SER 29 HB3 0.04 -0.02 0.18 -0.04 3.93 4.08 2k3oA4 SER 29 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 2k3oA4 SER 30 H 0.07 0.19 0.05 -0.55 8.46 8.22 2k3oA4 SER 30 HA 0.05 0.19 0.77 -0.75 4.49 4.75 2k3oA4 SER 30 HB3 0.03 -0.10 0.06 -0.04 3.93 3.88 2k3oA4 SER 30 HB2 0.03 -0.04 0.10 -0.04 3.95 4.01 2k3oA4 ALA 31 H 0.06 0.28 0.19 -0.55 8.40 8.38 2k3oA4 ALA 31 HA 0.16 0.12 0.34 -0.75 4.34 4.21 2k3oA4 ALA 31 HB3 0.07 0.04 0.18 -0.04 1.41 1.66 2k3oA4 SER 32 H 0.03 0.12 -0.11 -0.55 8.46 7.96 2k3oA4 SER 32 HA 0.01 0.12 0.52 -0.75 4.49 4.39 2k3oA4 SER 32 HB3 0.00 0.07 -0.05 -0.04 3.93 3.90 2k3oA4 SER 32 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2k3oA4 ALA 33 H 0.03 0.14 -0.36 -0.55 8.40 7.66 2k3oA4 ALA 33 HA 0.01 0.12 0.61 -0.75 4.34 4.33 2k3oA4 ALA 33 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2k3oA4 ALA 34 H 0.02 0.47 -0.02 -0.55 8.40 8.33 2k3oA4 ALA 34 HA -0.03 0.08 0.48 -0.75 4.34 4.12 2k3oA4 ALA 34 HB3 -0.28 0.04 0.02 -0.04 1.41 1.16 2k3oA4 SER 35 H 0.01 0.57 -0.11 -0.55 8.46 8.39 2k3oA4 SER 35 HA 0.04 0.02 0.43 -0.75 4.49 4.22 2k3oA4 SER 35 HB3 0.03 0.12 0.16 -0.04 3.93 4.20 2k3oA4 SER 35 HB2 0.03 -0.02 0.15 -0.04 3.95 4.06 2k3oA4 SER 36 H 0.01 0.52 -0.24 -0.55 8.46 8.21 2k3oA4 SER 36 HA 0.03 -0.00 0.44 -0.75 4.49 4.21 2k3oA4 SER 36 HB3 0.01 0.08 0.21 -0.04 3.93 4.19 2k3oA4 SER 36 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 2k3oA4 LEU 37 H 0.01 0.60 -0.11 -0.55 8.37 8.33 2k3oA4 LEU 37 HA 0.00 0.02 0.51 -0.75 4.35 4.13 2k3oA4 LEU 37 HB3 -0.02 0.15 0.15 -0.04 1.64 1.88 2k3oA4 LEU 37 HG -0.03 0.11 0.09 -0.04 1.64 1.77 2k3oA4 LEU 37 HD13 -0.23 -0.03 -0.20 -0.04 0.93 0.43 2k3oA4 LEU 37 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.59 2k3oA4 LEU 37 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 2k3oA4 ALA 38 H 0.04 0.72 -0.09 -0.55 8.40 8.52 2k3oA4 ALA 38 HA 0.03 -0.03 0.31 -0.75 4.34 3.91 2k3oA4 ALA 38 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 2k3oA4 TYR 39 H 0.16 0.55 -0.28 -0.55 8.29 8.16 2k3oA4 TYR 39 HA -0.01 -0.01 0.56 -0.75 4.56 4.34 2k3oA4 TYR 39 HB3 -0.01 0.08 0.17 -0.04 2.98 3.18 2k3oA4 TYR 39 HD2 -0.01 0.09 -0.26 -0.04 7.15 6.93 2k3oA4 TYR 39 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 2k3oA4 TYR 39 HB2 -0.00 0.13 0.11 -0.04 3.06 3.25 2k3oA4 ASN 40 H 0.12 0.70 0.02 -0.55 8.53 8.82 2k3oA4 ASN 40 HA 0.01 -0.01 0.44 -0.75 4.76 4.44 2k3oA4 ASN 40 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 2k3oA4 ASN 40 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 2k3oA4 ASN 40 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 2k3oA4 ASN 40 HB2 0.02 0.14 0.27 -0.04 2.88 3.27 2k3oA4 ILE 41 H -0.02 0.75 0.04 -0.55 8.25 8.47 2k3oA4 ILE 41 HA -0.04 0.06 0.48 -0.75 4.18 3.93 2k3oA4 ILE 41 HB -0.04 -0.08 -0.09 -0.04 1.89 1.63 2k3oA4 ILE 41 HG13 -0.02 -0.02 -0.20 -0.04 1.21 0.92 2k3oA4 ILE 41 HG23 -0.05 0.05 -0.05 -0.04 0.93 0.84 2k3oA4 ILE 41 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.67 2k3oA4 ILE 41 HG12 -0.02 0.14 0.01 -0.04 1.49 1.58 2k3oA4 GLY 42 H -0.05 0.39 -0.43 -0.55 8.43 7.79 2k3oA4 GLY 42 HA2 -0.06 -0.04 0.43 -0.51 4.01 3.84 2k3oA4 GLY 42 HA3 -0.09 0.16 0.38 -0.51 4.01 3.95 2k3oA4 LEU 43 H -0.21 0.73 -0.07 -0.55 8.37 8.28 2k3oA4 LEU 43 HA -0.19 -0.09 0.49 -0.75 4.35 3.81 2k3oA4 LEU 43 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 2k3oA4 LEU 43 HG -0.20 -0.10 -0.04 -0.04 1.64 1.26 2k3oA4 LEU 43 HD13 -0.78 0.02 -0.14 -0.04 0.93 -0.01 2k3oA4 LEU 43 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 2k3oA4 LEU 43 HB2 -0.19 0.26 0.22 -0.04 1.64 1.89 2k3oA4 SER 44 H -0.08 0.49 -0.15 -0.55 8.46 8.18 2k3oA4 SER 44 HA -0.04 0.02 0.41 -0.75 4.49 4.12 2k3oA4 SER 44 HB3 -0.04 0.08 0.18 -0.04 3.93 4.11 2k3oA4 SER 44 HB2 -0.04 0.06 0.13 -0.04 3.95 4.06 2k3oA4 ALA 45 H -0.05 0.61 -0.13 -0.55 8.40 8.28 2k3oA4 ALA 45 HA -0.03 0.05 0.38 -0.75 4.34 3.99 2k3oA4 ALA 45 HB3 -0.03 0.00 0.02 -0.04 1.41 1.37 2k3oA4 ALA 46 H -0.07 0.71 -0.03 -0.55 8.40 8.47 2k3oA4 ALA 46 HA -0.05 -0.02 0.42 -0.75 4.34 3.94 2k3oA4 ALA 46 HB3 -0.10 -0.01 0.20 -0.04 1.41 1.46 2k3oA4 ARG 47 H -0.05 0.63 -0.10 -0.55 8.46 8.39 2k3oA4 ARG 47 HA -0.03 0.01 0.55 -0.75 4.34 4.12 2k3oA4 ARG 47 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.73 2k3oA4 ARG 47 HG3 -0.04 -0.08 0.06 -0.04 1.67 1.57 2k3oA4 ARG 47 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 2k3oA4 ARG 47 HB2 -0.04 0.14 0.19 -0.04 1.90 2.15 2k3oA4 ARG 47 HG2 -0.03 -0.01 0.06 -0.04 1.67 1.65 2k3oA4 ARG 47 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 2k3oA4 SER 48 H -0.03 0.56 -0.09 -0.55 8.46 8.36 2k3oA4 SER 48 HA -0.01 0.02 0.41 -0.75 4.49 4.15 2k3oA4 SER 48 HB3 -0.02 0.04 0.21 -0.04 3.93 4.12 2k3oA4 SER 48 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2k3oA4 LEU 49 H -0.01 0.59 -0.03 -0.55 8.37 8.38 2k3oA4 LEU 49 HA 0.01 0.04 0.49 -0.75 4.35 4.13 2k3oA4 LEU 49 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2k3oA4 LEU 49 HG 0.00 0.06 0.05 -0.04 1.64 1.71 2k3oA4 LEU 49 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 2k3oA4 LEU 49 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2k3oA4 LEU 49 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 2k3oA4 GLY 50 H -0.01 0.32 -0.24 -0.55 8.43 7.96 2k3oA4 GLY 50 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2k3oA4 GLY 50 HA3 0.01 0.08 0.55 -0.51 4.01 4.14 2k3oA4 ILE 51 H -0.01 0.54 0.18 -0.55 8.25 8.40 2k3oA4 ILE 51 HA 0.02 0.07 0.48 -0.75 4.18 3.99 2k3oA4 ILE 51 HB -0.05 0.01 0.14 -0.04 1.89 1.95 2k3oA4 ILE 51 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 2k3oA4 ILE 51 HG23 -0.06 -0.10 -0.28 -0.04 0.93 0.45 2k3oA4 ILE 51 HD13 0.01 0.05 -0.11 -0.04 0.88 0.78 2k3oA4 ILE 51 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.32 2k3oA4 ALA 52 H 0.03 0.20 0.14 -0.55 8.40 8.22 2k3oA4 ALA 52 HA 0.01 0.15 0.35 -0.75 4.34 4.09 2k3oA4 ALA 52 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2k3oA4 SER 53 H -0.01 0.16 -0.87 -0.55 8.46 7.19 2k3oA4 SER 53 HA -0.00 0.12 0.52 -0.75 4.49 4.38 2k3oA4 SER 53 HB3 0.01 -0.09 0.10 -0.04 3.93 3.91 2k3oA4 SER 53 HB2 0.04 0.08 -0.39 -0.04 3.95 3.64 2k3oA4 ASP 54 H -0.04 0.35 0.03 -0.55 8.40 8.19 2k3oA4 ASP 54 HA -0.11 0.04 0.46 -0.75 4.63 4.27 2k3oA4 ASP 54 HB3 -0.07 0.13 0.08 -0.04 2.70 2.81 2k3oA4 ASP 54 HB2 -0.12 0.06 0.14 -0.04 2.71 2.75 2k3oA4 THR 55 H -0.05 0.13 -0.20 -0.55 8.28 7.61 2k3oA4 THR 55 HA -0.11 0.10 0.35 -0.75 4.39 3.97 2k3oA4 THR 55 HB 0.12 0.06 0.00 -0.04 4.32 4.47 2k3oA4 THR 55 HG23 0.04 0.02 0.01 -0.04 1.22 1.24 2k3oA4 ALA 56 H -0.02 0.24 -0.39 -0.55 8.40 7.69 2k3oA4 ALA 56 HA 0.04 0.12 0.60 -0.75 4.34 4.35 2k3oA4 ALA 56 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 2k3oA4 LEU 57 H -0.13 0.53 0.04 -0.55 8.37 8.27 2k3oA4 LEU 57 HA -0.39 0.08 0.45 -0.75 4.35 3.73 2k3oA4 LEU 57 HB3 -0.19 0.04 0.15 -0.04 1.64 1.59 2k3oA4 LEU 57 HG -0.24 0.00 0.00 -0.04 1.64 1.36 2k3oA4 LEU 57 HD13 -0.25 -0.00 -0.05 -0.04 0.93 0.59 2k3oA4 LEU 57 HD23 -1.07 0.00 -0.01 -0.04 0.89 -0.23 2k3oA4 LEU 57 HB2 -0.25 0.05 0.10 -0.04 1.64 1.49 2k3oA4 ALA 58 H -0.15 0.62 0.01 -0.55 8.40 8.32 2k3oA4 ALA 58 HA -0.07 0.03 0.33 -0.75 4.34 3.88 2k3oA4 ALA 58 HB3 -0.38 0.02 0.02 -0.04 1.41 1.03 2k3oA4 GLY 59 H 0.06 0.18 -0.63 -0.55 8.43 7.49 2k3oA4 GLY 59 HA2 0.26 -0.00 0.47 -0.51 4.01 4.23 2k3oA4 GLY 59 HA3 0.15 0.16 0.34 -0.51 4.01 4.16 2k3oA4 ALA 60 H 0.02 0.63 -0.11 -0.55 8.40 8.40 2k3oA4 ALA 60 HA 0.05 0.01 0.47 -0.75 4.34 4.11 2k3oA4 ALA 60 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2k3oA4 LEU 61 H 0.01 0.53 -0.16 -0.55 8.37 8.20 2k3oA4 LEU 61 HA 0.05 -0.00 0.45 -0.75 4.35 4.09 2k3oA4 LEU 61 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.59 2k3oA4 LEU 61 HG -0.04 0.22 -0.06 -0.04 1.64 1.72 2k3oA4 LEU 61 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2k3oA4 LEU 61 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 2k3oA4 LEU 61 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 2k3oA4 ALA 62 H 0.11 0.68 -0.16 -0.55 8.40 8.48 2k3oA4 ALA 62 HA 0.07 -0.04 0.44 -0.75 4.34 4.06 2k3oA4 ALA 62 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 2k3oA4 GLN 63 H 0.06 0.60 -0.13 -0.55 8.47 8.45 2k3oA4 GLN 63 HA 0.03 -0.00 0.48 -0.75 4.36 4.12 2k3oA4 GLN 63 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2k3oA4 GLN 63 HG3 0.03 0.14 0.01 -0.04 2.39 2.53 2k3oA4 GLN 63 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2k3oA4 GLN 63 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2k3oA4 GLN 63 HB2 0.04 0.10 0.13 -0.04 2.15 2.38 2k3oA4 GLN 63 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.28 2k3oA4 ALA 64 H 0.05 0.59 -0.15 -0.55 8.40 8.35 2k3oA4 ALA 64 HA 0.04 0.03 0.43 -0.75 4.34 4.08 2k3oA4 ALA 64 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 2k3oA4 VAL 65 H 0.06 0.65 -0.13 -0.55 8.24 8.28 2k3oA4 VAL 65 HA 0.17 -0.00 0.44 -0.75 4.13 3.99 2k3oA4 VAL 65 HB 0.05 0.15 0.15 -0.04 2.12 2.43 2k3oA4 VAL 65 HG13 -0.10 0.00 -0.30 -0.04 0.97 0.53 2k3oA4 VAL 65 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 2k3oA4 GLY 66 H 0.07 0.61 -0.10 -0.55 8.43 8.46 2k3oA4 GLY 66 HA2 0.08 -0.13 0.38 -0.51 4.01 3.83 2k3oA4 GLY 66 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 2k3oA4 GLY 67 H 0.05 0.31 -0.59 -0.55 8.43 7.65 2k3oA4 GLY 67 HA2 0.02 -0.00 0.43 -0.51 4.01 3.95 2k3oA4 GLY 67 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 2k3oA4 VAL 68 H 0.04 0.34 -0.17 -0.55 8.24 7.90 2k3oA4 VAL 68 HA -0.07 0.04 0.60 -0.75 4.13 3.94 2k3oA4 VAL 68 HB -0.14 0.05 0.13 -0.04 2.12 2.12 2k3oA4 VAL 68 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 2k3oA4 VAL 68 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 2k3oA4 GLY 69 H 0.06 0.29 -0.01 -0.55 8.43 8.22 2k3oA4 GLY 69 HA2 0.06 -0.12 0.35 -0.51 4.01 3.79 2k3oA4 GLY 69 HA3 -0.02 0.17 0.53 -0.51 4.01 4.18 2k3oA4 ALA 70 H 0.06 -0.01 0.09 -0.55 8.40 7.99 2k3oA4 ALA 70 HA 0.16 0.13 0.25 -0.75 4.34 4.12 2k3oA4 ALA 70 HB3 0.10 -0.03 -0.23 -0.04 1.41 1.21 2k3oA4 GLY 71 H 0.08 0.23 0.10 -0.55 8.43 8.30 2k3oA4 GLY 71 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 2k3oA4 GLY 71 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 2k3oA4 ALA 72 H -0.17 0.14 -0.70 -0.55 8.40 7.13 2k3oA4 ALA 72 HA -0.12 0.03 0.49 -0.75 4.34 3.98 2k3oA4 ALA 72 HB3 -0.39 0.02 -0.02 -0.04 1.41 0.98 2k3oA4 SER 73 H -0.10 0.09 0.13 -0.55 8.46 8.03 2k3oA4 SER 73 HA -0.01 0.17 0.42 -0.75 4.49 4.31 2k3oA4 SER 73 HB3 -0.05 -0.11 0.09 -0.04 3.93 3.82 2k3oA4 SER 73 HB2 -0.03 0.15 0.14 -0.04 3.95 4.17 2k3oA4 ALA 74 H 0.07 0.22 0.15 -0.55 8.40 8.29 2k3oA4 ALA 74 HA 0.17 0.11 0.47 -0.75 4.34 4.34 2k3oA4 ALA 74 HB3 0.21 0.06 0.11 -0.04 1.41 1.75 2k3oA4 SER 75 H 0.03 0.10 -0.20 -0.55 8.46 7.84 2k3oA4 SER 75 HA 0.04 0.07 0.37 -0.75 4.49 4.21 2k3oA4 SER 75 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 2k3oA4 SER 75 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2k3oA4 ALA 76 H -0.07 0.18 -0.43 -0.55 8.40 7.54 2k3oA4 ALA 76 HA -0.06 0.06 0.43 -0.75 4.34 4.02 2k3oA4 ALA 76 HB3 -0.17 0.05 0.06 -0.04 1.41 1.31 2k3oA4 TYR 77 H -0.18 0.44 -0.13 -0.55 8.29 7.87 2k3oA4 TYR 77 HA -0.27 0.06 0.44 -0.75 4.56 4.05 2k3oA4 TYR 77 HB3 -1.52 -0.03 -0.05 -0.04 2.98 1.33 2k3oA4 TYR 77 HD2 -0.28 -0.01 -0.03 -0.04 7.15 6.78 2k3oA4 TYR 77 HE2 -0.02 0.10 -0.07 -0.04 6.85 6.82 2k3oA4 TYR 77 HB2 -1.08 0.08 0.12 -0.04 3.06 2.13 2k3oA4 ALA 78 H -0.11 0.68 -0.08 -0.55 8.40 8.34 2k3oA4 ALA 78 HA 0.15 -0.00 0.34 -0.75 4.34 4.07 2k3oA4 ALA 78 HB3 0.15 0.00 0.01 -0.04 1.41 1.53 2k3oA4 ASN 79 H 0.01 0.59 -0.24 -0.55 8.53 8.35 2k3oA4 ASN 79 HA 0.05 -0.04 0.47 -0.75 4.76 4.49 2k3oA4 ASN 79 HB3 0.00 0.13 0.18 -0.04 2.79 3.06 2k3oA4 ASN 79 HD21 0.00 0.08 -0.09 -0.04 7.03 6.98 2k3oA4 ASN 79 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.58 2k3oA4 ASN 79 HB2 0.02 0.02 0.12 -0.04 2.88 2.99 2k3oA4 ALA 80 H 0.01 0.62 -0.16 -0.55 8.40 8.33 2k3oA4 ALA 80 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 2k3oA4 ALA 80 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2k3oA4 ILE 81 H 0.06 0.66 -0.15 -0.55 8.25 8.26 2k3oA4 ILE 81 HA 0.08 0.01 0.54 -0.75 4.18 4.05 2k3oA4 ILE 81 HB 0.12 0.12 0.13 -0.04 1.89 2.22 2k3oA4 ILE 81 HG13 0.07 0.04 -0.01 -0.04 1.21 1.27 2k3oA4 ILE 81 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 2k3oA4 ILE 81 HD13 0.23 -0.01 -0.12 -0.04 0.88 0.94 2k3oA4 ILE 81 HG12 0.09 -0.04 0.00 -0.04 1.49 1.50 2k3oA4 ALA 82 H 0.10 0.71 -0.05 -0.55 8.40 8.61 2k3oA4 ALA 82 HA 0.24 -0.03 0.41 -0.75 4.34 4.21 2k3oA4 ALA 82 HB3 0.12 0.01 0.10 -0.04 1.41 1.61 2k3oA4 ARG 83 H 0.10 0.75 -0.16 -0.55 8.46 8.59 2k3oA4 ARG 83 HA 0.08 -0.06 0.57 -0.75 4.34 4.18 2k3oA4 ARG 83 HB3 0.06 0.20 0.14 -0.04 1.80 2.15 2k3oA4 ARG 83 HG3 0.03 -0.11 -0.13 -0.04 1.67 1.42 2k3oA4 ARG 83 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2k3oA4 ARG 83 HB2 0.05 -0.07 0.05 -0.04 1.90 1.89 2k3oA4 ARG 83 HG2 0.04 0.10 -0.22 -0.04 1.67 1.55 2k3oA4 ARG 83 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 2k3oA4 ALA 84 H 0.07 0.59 -0.11 -0.55 8.40 8.40 2k3oA4 ALA 84 HA 0.06 0.04 0.44 -0.75 4.34 4.12 2k3oA4 ALA 84 HB3 0.06 0.01 0.08 -0.04 1.41 1.51 2k3oA4 ALA 85 H 0.10 0.76 0.02 -0.55 8.40 8.73 2k3oA4 ALA 85 HA 0.06 0.04 0.59 -0.75 4.34 4.27 2k3oA4 ALA 85 HB3 0.20 0.01 0.07 -0.04 1.41 1.65 2k3oA4 GLY 86 H 0.06 0.52 -0.22 -0.55 8.43 8.25 2k3oA4 GLY 86 HA2 -1.22 -0.04 0.31 -0.51 4.01 2.56 2k3oA4 GLY 86 HA3 -0.35 0.14 0.37 -0.51 4.01 3.66 2k3oA4 GLN 87 H -0.03 0.84 -0.04 -0.55 8.47 8.70 2k3oA4 GLN 87 HA -0.06 -0.04 0.44 -0.75 4.36 3.96 2k3oA4 GLN 87 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 2k3oA4 GLN 87 HG3 0.05 -0.03 -0.20 -0.04 2.39 2.17 2k3oA4 GLN 87 HE21 0.08 0.04 0.02 -0.04 6.97 7.06 2k3oA4 GLN 87 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.66 2k3oA4 GLN 87 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 2k3oA4 GLN 87 HG2 0.06 0.11 0.12 -0.04 2.40 2.65 2k3oA4 PHE 88 H 0.12 0.35 -0.44 -0.55 8.34 7.81 2k3oA4 PHE 88 HA -0.04 0.04 0.52 -0.75 4.62 4.39 2k3oA4 PHE 88 HB3 -0.03 0.11 0.21 -0.04 3.06 3.30 2k3oA4 PHE 88 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.16 2k3oA4 PHE 88 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.28 2k3oA4 PHE 88 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 2k3oA4 PHE 88 HB2 -0.02 0.16 0.18 -0.04 3.15 3.43 2k3oA4 LEU 89 H 0.04 0.65 -0.02 -0.55 8.37 8.48 2k3oA4 LEU 89 HA -0.02 0.05 0.45 -0.75 4.35 4.08 2k3oA4 LEU 89 HB3 -0.06 -0.11 0.00 -0.04 1.64 1.43 2k3oA4 LEU 89 HG 0.10 0.17 0.03 -0.04 1.64 1.90 2k3oA4 LEU 89 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.94 2k3oA4 LEU 89 HD23 0.18 -0.00 -0.06 -0.04 0.89 0.96 2k3oA4 LEU 89 HB2 -0.30 0.08 0.08 -0.04 1.64 1.46 2k3oA4 ALA 90 H -0.13 0.51 -0.28 -0.55 8.40 7.95 2k3oA4 ALA 90 HA -0.08 -0.05 0.60 -0.75 4.34 4.06 2k3oA4 ALA 90 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 2k3oA4 THR 91 H -0.13 0.61 0.03 -0.55 8.28 8.23 2k3oA4 THR 91 HA -0.10 0.06 0.45 -0.75 4.39 4.05 2k3oA4 THR 91 HB -0.15 -0.03 0.10 -0.04 4.32 4.21 2k3oA4 THR 91 HG23 -0.08 0.01 0.07 -0.04 1.22 1.18 2k3oA4 GLN 92 H -0.24 0.48 -0.14 -0.55 8.47 8.03 2k3oA4 GLN 92 HA -0.15 0.10 0.61 -0.75 4.36 4.17 2k3oA4 GLN 92 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 2k3oA4 GLN 92 HG3 -0.20 -0.08 -0.03 -0.04 2.39 2.04 2k3oA4 GLN 92 HE21 -0.69 -0.00 -0.08 -0.04 6.97 6.16 2k3oA4 GLN 92 HE22 -0.25 -0.01 -0.07 -0.04 7.69 7.32 2k3oA4 GLN 92 HB2 -0.13 -0.04 0.06 -0.04 2.15 2.00 2k3oA4 GLN 92 HG2 -0.80 0.18 0.01 -0.04 2.40 1.75 2k3oA4 GLY 93 H -0.09 0.33 -0.60 -0.55 8.43 7.52 2k3oA4 GLY 93 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 2k3oA4 GLY 93 HA3 -0.04 0.03 0.42 -0.51 4.01 3.91 2k3oA4 VAL 94 H -0.04 0.47 -0.06 -0.55 8.24 8.06 2k3oA4 VAL 94 HA 0.01 0.11 0.61 -0.75 4.13 4.11 2k3oA4 VAL 94 HB 0.00 0.00 0.13 -0.04 2.12 2.21 2k3oA4 VAL 94 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.88 2k3oA4 VAL 94 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2k3oA4 LEU 95 H -0.03 0.35 -0.07 -0.55 8.37 8.07 2k3oA4 LEU 95 HA 0.06 -0.01 0.64 -0.75 4.35 4.28 2k3oA4 LEU 95 HB3 0.04 -0.26 -0.03 -0.04 1.64 1.36 2k3oA4 LEU 95 HG -0.17 0.04 -0.34 -0.04 1.64 1.12 2k3oA4 LEU 95 HD13 -0.16 -0.02 -0.17 -0.04 0.93 0.55 2k3oA4 LEU 95 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 2k3oA4 LEU 95 HB2 -0.03 0.10 0.09 -0.04 1.64 1.76 2k3oA4 ASN 96 H 0.08 0.15 0.22 -0.55 8.53 8.43 2k3oA4 ASN 96 HA 0.04 0.25 0.72 -0.75 4.76 5.01 2k3oA4 ASN 96 HB3 0.03 0.00 0.06 -0.04 2.79 2.84 2k3oA4 ASN 96 HD21 0.04 -0.13 -0.04 -0.04 7.03 6.85 2k3oA4 ASN 96 HD22 0.02 0.16 -0.06 -0.04 7.74 7.82 2k3oA4 ASN 96 HB2 0.05 -0.14 -0.00 -0.04 2.88 2.75 2k3oA4 ALA 97 H 0.07 0.31 0.12 -0.55 8.40 8.35 2k3oA4 ALA 97 HA 0.20 -0.00 0.36 -0.75 4.34 4.14 2k3oA4 ALA 97 HB3 0.11 0.05 0.10 -0.04 1.41 1.63 2k3oA4 VAL 98 H 0.06 0.02 -0.53 -0.55 8.24 7.24 2k3oA4 VAL 98 HA 0.03 0.10 0.45 -0.75 4.13 3.95 2k3oA4 VAL 98 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 2k3oA4 VAL 98 HG13 0.03 0.02 -0.07 -0.04 0.97 0.90 2k3oA4 VAL 98 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2k3oA4 ASN 99 H 0.06 0.25 -0.08 -0.55 8.53 8.22 2k3oA4 ASN 99 HA 0.03 0.06 0.39 -0.75 4.76 4.49 2k3oA4 ASN 99 HB3 0.02 0.26 0.16 -0.04 2.79 3.19 2k3oA4 ASN 99 HD21 0.06 -0.04 -0.23 -0.04 7.03 6.79 2k3oA4 ASN 99 HD22 0.04 0.10 -0.11 -0.04 7.74 7.74 2k3oA4 ASN 99 HB2 0.03 -0.18 0.19 -0.04 2.88 2.88 2k3oA4 ALA 100 H 0.10 0.54 0.21 -0.55 8.40 8.71 2k3oA4 ALA 100 HA 0.18 0.08 0.45 -0.75 4.34 4.30 2k3oA4 ALA 100 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 2k3oA4 SER 101 H 0.03 0.12 -0.33 -0.55 8.46 7.74 2k3oA4 SER 101 HA 0.02 0.09 0.03 -0.75 4.49 3.88 2k3oA4 SER 101 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 2k3oA4 SER 101 HB2 -0.07 -0.00 0.05 -0.04 3.95 3.89 2k3oA4 SER 102 H 0.00 0.12 -0.08 -0.55 8.46 7.95 2k3oA4 SER 102 HA -0.04 0.02 0.27 -0.75 4.49 3.99 2k3oA4 SER 102 HB3 0.01 0.09 0.06 -0.04 3.93 4.05 2k3oA4 SER 102 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2k3oA4 LEU 103 H 0.06 0.61 -0.21 -0.55 8.37 8.28 2k3oA4 LEU 103 HA 0.04 0.04 0.50 -0.75 4.35 4.17 2k3oA4 LEU 103 HB3 0.29 -0.02 0.00 -0.04 1.64 1.88 2k3oA4 LEU 103 HG 0.09 0.07 -0.07 -0.04 1.64 1.68 2k3oA4 LEU 103 HD13 0.11 -0.04 -0.08 -0.04 0.93 0.89 2k3oA4 LEU 103 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 2k3oA4 LEU 103 HB2 0.27 0.06 0.06 -0.04 1.64 2.00 2k3oA4 GLY 104 H -0.17 0.49 -0.24 -0.55 8.43 7.96 2k3oA4 GLY 104 HA2 -2.11 -0.00 0.54 -0.51 4.01 1.92 2k3oA4 GLY 104 HA3 -0.79 0.23 0.53 -0.51 4.01 3.47 2k3oA4 SER 105 H -0.18 0.28 -0.16 -0.55 8.46 7.85 2k3oA4 SER 105 HA -0.12 0.06 0.37 -0.75 4.49 4.05 2k3oA4 SER 105 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.84 2k3oA4 SER 105 HB2 -0.07 0.05 0.18 -0.04 3.95 4.07 2k3oA4 ALA 106 H -0.08 0.46 -0.13 -0.55 8.40 8.10 2k3oA4 ALA 106 HA -0.03 0.03 0.36 -0.75 4.34 3.95 2k3oA4 ALA 106 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2k3oA4 LEU 107 H -0.10 0.57 -0.10 -0.55 8.37 8.20 2k3oA4 LEU 107 HA 0.03 0.05 0.46 -0.75 4.35 4.13 2k3oA4 LEU 107 HB3 -0.09 0.04 0.13 -0.04 1.64 1.68 2k3oA4 LEU 107 HG 0.38 -0.03 -0.04 -0.04 1.64 1.91 2k3oA4 LEU 107 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 2k3oA4 LEU 107 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 2k3oA4 LEU 107 HB2 0.16 0.11 0.12 -0.04 1.64 1.99 2k3oA4 ALA 108 H -0.14 0.63 -0.07 -0.55 8.40 8.27 2k3oA4 ALA 108 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 2k3oA4 ALA 108 HB3 -0.07 -0.00 0.16 -0.04 1.41 1.46 2k3oA4 ASN 109 H -0.05 0.69 -0.17 -0.55 8.53 8.45 2k3oA4 ASN 109 HA -0.02 -0.01 0.56 -0.75 4.76 4.53 2k3oA4 ASN 109 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.72 2k3oA4 ASN 109 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 2k3oA4 ASN 109 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.55 2k3oA4 ASN 109 HB2 -0.03 0.14 0.15 -0.04 2.88 3.11 2k3oA4 ALA 110 H -0.02 0.49 -0.17 -0.55 8.40 8.16 2k3oA4 ALA 110 HA -0.01 0.04 0.50 -0.75 4.34 4.11 2k3oA4 ALA 110 HB3 -0.00 0.05 0.16 -0.04 1.41 1.58 2k3oA4 LEU 111 H -0.01 0.66 -0.00 -0.55 8.37 8.48 2k3oA4 LEU 111 HA -0.02 0.03 0.49 -0.75 4.35 4.10 2k3oA4 LEU 111 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.54 2k3oA4 LEU 111 HG 0.02 0.05 0.00 -0.04 1.64 1.67 2k3oA4 LEU 111 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 2k3oA4 LEU 111 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 2k3oA4 LEU 111 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 2k3oA4 SER 112 H -0.02 0.60 -0.22 -0.55 8.46 8.27 2k3oA4 SER 112 HA -0.03 -0.06 0.47 -0.75 4.49 4.12 2k3oA4 SER 112 HB3 -0.02 0.14 0.22 -0.04 3.93 4.22 2k3oA4 SER 112 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 2k3oA4 ASP 113 H -0.02 0.64 -0.12 -0.55 8.40 8.35 2k3oA4 ASP 113 HA -0.02 -0.00 0.45 -0.75 4.63 4.31 2k3oA4 ASP 113 HB3 -0.02 -0.00 0.02 -0.04 2.70 2.66 2k3oA4 ASP 113 HB2 -0.02 0.17 0.26 -0.04 2.71 3.08 2k3oA4 SER 114 H -0.02 0.54 -0.14 -0.55 8.46 8.30 2k3oA4 SER 114 HA -0.03 0.02 0.41 -0.75 4.49 4.14 2k3oA4 SER 114 HB3 -0.04 -0.09 0.19 -0.04 3.93 3.95 2k3oA4 SER 114 HB2 -0.03 0.07 0.18 -0.04 3.95 4.12 2k3oA4 ALA 115 H -0.04 0.58 -0.15 -0.55 8.40 8.24 2k3oA4 ALA 115 HA -0.07 0.03 0.56 -0.75 4.34 4.11 2k3oA4 ALA 115 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 2k3oA4 ALA 116 H -0.03 0.67 -0.04 -0.55 8.40 8.45 2k3oA4 ALA 116 HA -0.02 0.01 0.53 -0.75 4.34 4.10 2k3oA4 ALA 116 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2k3oA4 ASN 117 H -0.02 0.53 -0.18 -0.55 8.53 8.31 2k3oA4 ASN 117 HA -0.02 0.03 0.48 -0.75 4.76 4.50 2k3oA4 ASN 117 HB3 -0.02 0.09 0.17 -0.04 2.79 2.98 2k3oA4 ASN 117 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 2k3oA4 ASN 117 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 2k3oA4 ASN 117 HB2 -0.02 0.06 0.11 -0.04 2.88 2.98 2k3oA4 SER 118 H -0.03 0.43 -0.25 -0.55 8.46 8.07 2k3oA4 SER 118 HA -0.02 -0.02 0.42 -0.75 4.49 4.11 2k3oA4 SER 118 HB3 -0.05 0.17 0.10 -0.04 3.93 4.12 2k3oA4 SER 118 HB2 -0.04 0.05 0.19 -0.04 3.95 4.11 2k3oA4 ALA 119 H -0.02 0.37 -0.49 -0.55 8.40 7.71 2k3oA4 ALA 119 HA 0.02 0.00 0.48 -0.75 4.34 4.09 2k3oA4 ALA 119 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2k3oA4 VAL 120 H -0.01 0.53 -0.44 -0.55 8.24 7.77 2k3oA4 VAL 120 HA -0.01 0.06 0.46 -0.75 4.13 3.89 2k3oA4 VAL 120 HB -0.02 0.11 0.18 -0.04 2.12 2.35 2k3oA4 VAL 120 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2k3oA4 VAL 120 HG23 -0.01 -0.01 0.10 -0.04 0.95 0.99 2k3oA4 SER 121 H -0.02 0.22 -0.09 -0.55 8.46 8.02 2k3oA4 SER 121 HA -0.08 0.20 0.68 -0.75 4.49 4.53 2k3oA4 SER 121 HB3 -0.07 -0.02 0.13 -0.04 3.93 3.94 2k3oA4 SER 121 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 2k3oA4 GLY 122 H -0.00 0.29 -0.80 -0.55 8.43 7.37 2k3oA4 GLY 122 HA2 0.11 0.11 0.32 -0.51 4.01 4.04 2k3oA4 GLY 122 HA3 0.17 0.04 0.33 -0.51 4.01 4.04 2k3oA4 ASN 123 H -0.00 0.04 -0.82 -0.55 8.53 7.20 2k3oA4 ASN 123 HA 0.01 -0.06 0.21 -0.75 4.76 4.16 2k3oA4 ASN 123 HB3 0.04 0.07 0.20 -0.04 2.79 3.06 2k3oA4 ASN 123 HD21 -0.00 0.10 0.01 -0.04 7.03 7.09 2k3oA4 ASN 123 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.65 2k3oA4 ASN 123 HB2 0.03 0.03 -0.17 -0.04 2.88 2.72 2k3oA4 TYR 124 H -0.04 0.06 -0.19 -0.55 8.29 7.58 2k3oA4 TYR 124 HA -0.00 0.40 0.64 -0.75 4.56 4.84 2k3oA4 TYR 124 HB3 -0.01 0.13 -0.17 -0.04 2.98 2.90 2k3oA4 TYR 124 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.08 2k3oA4 TYR 124 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2k3oA4 TYR 124 HB2 -0.00 -0.06 0.16 -0.04 3.06 3.12 2k3oA4 LEU 125 H -0.34 0.19 0.15 -0.55 8.37 7.82 2k3oA4 LEU 125 HA -0.26 0.15 0.51 -0.75 4.35 4.00 2k3oA4 LEU 125 HB3 -0.22 -0.01 0.21 -0.04 1.64 1.57 2k3oA4 LEU 125 HG -1.55 -0.05 -0.15 -0.04 1.64 -0.14 2k3oA4 LEU 125 HD13 -0.35 0.01 -0.08 -0.04 0.93 0.47 2k3oA4 LEU 125 HD23 -0.19 0.00 -0.00 -0.04 0.89 0.66 2k3oA4 LEU 125 HB2 -0.33 0.14 0.18 -0.04 1.64 1.59 2k3oA4 GLY 126 H -0.06 0.28 -0.69 -0.55 8.43 7.41 2k3oA4 GLY 126 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 2k3oA4 GLY 126 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 2k3oA4 VAL 127 H -0.02 0.09 -0.07 -0.55 8.24 7.69 2k3oA4 VAL 127 HA 0.00 0.11 0.73 -0.75 4.13 4.21 2k3oA4 VAL 127 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 2k3oA4 VAL 127 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.88 2k3oA4 VAL 127 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.85 2k3oA4 SER 128 H 0.01 0.09 0.07 -0.55 8.46 8.09 2k3oA4 SER 128 HA 0.02 -0.01 0.29 -0.75 4.49 4.04 2k3oA4 SER 128 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 2k3oA4 SER 128 HB2 0.03 0.10 -0.02 -0.04 3.95 4.02 2k3oA4 GLN 129 H 0.03 0.03 -0.17 -0.55 8.47 7.82 2k3oA4 GLN 129 HA 0.10 0.21 0.53 -0.75 4.36 4.45 2k3oA4 GLN 129 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 2k3oA4 GLN 129 HG3 0.05 -0.04 -0.10 -0.04 2.39 2.26 2k3oA4 GLN 129 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 2k3oA4 GLN 129 HE22 0.07 0.02 0.04 -0.04 7.69 7.77 2k3oA4 GLN 129 HB2 0.04 0.01 0.01 -0.04 2.15 2.17 2k3oA4 GLN 129 HG2 0.04 -0.04 -0.00 -0.04 2.40 2.35 2k3oA4 ASN 130 H 0.08 0.41 0.28 -0.55 8.53 8.75 2k3oA4 ASN 130 HA 0.02 0.11 0.45 -0.75 4.76 4.59 2k3oA4 ASN 130 HB3 0.02 0.08 0.02 -0.04 2.79 2.86 2k3oA4 ASN 130 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2k3oA4 ASN 130 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2k3oA4 ASN 130 HB2 0.02 -0.00 -0.35 -0.04 2.88 2.51