============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 4 1.040 3.667 -9.106 -9.202 -99.200 -91.000 TRP6 4 1.020 5.093 -9.903 -7.514 -99.200 -91.000 TYR 18 0.840 -14.074 -13.974 5.889 -99.200 -91.000 TYR 25 0.840 -4.008 -5.825 -6.844 -99.200 -91.000 HIS 35 0.900 8.301 3.437 -11.406 -99.200 -91.000 HIS 36 0.900 0.926 8.861 -12.426 -99.200 -91.000 TYR 48 0.840 -2.309 4.553 2.484 -99.200 -91.000 HIS 50 0.900 1.455 2.035 5.208 -99.200 -91.000 TRP 51 1.040 8.779 1.946 7.524 -99.200 -91.000 TRP6 51 1.020 8.549 1.609 9.833 -99.200 -91.000 PHE 52 1.000 5.424 -4.192 4.069 -99.200 -91.000 TYR 56 0.840 13.616 -6.637 7.542 -99.200 -91.000 PHE 71 1.000 9.073 -8.048 -1.275 -99.200 -91.000 HIS 82 0.900 9.970 4.869 9.440 -99.200 -91.000 HIS 92 0.900 18.846 1.362 3.120 -99.200 -91.000 TYR 93 0.840 10.903 5.262 3.092 -99.200 -91.000 PHE 97 1.000 0.051 4.090 -4.364 -99.200 -91.000 PHE 100 1.000 -7.107 1.208 -4.632 -99.200 -91.000 HIS 104 0.900 -9.246 3.060 -8.812 -99.200 -91.000 TYR 106 0.840 -6.727 5.537 -2.118 -99.200 -91.000 PHE 108 1.000 -0.911 9.228 -4.578 -99.200 -91.000 TYR 124 0.840 6.932 1.729 -4.165 -99.200 -91.000 TYR 126 0.840 12.999 7.463 -0.581 -99.200 -91.000 PHE 131 1.000 6.863 -5.095 -8.904 -99.200 -91.000 HIS 137 0.900 -3.871 -6.180 4.918 -99.200 -91.000 HIS 150 0.900 6.112 -12.663 -11.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de3A11 ALA 1 H -0.00 0.00 -0.07 -0.55 8.40 7.78 1de3A11 ALA 1 HA -0.03 -0.10 0.22 -0.75 4.34 3.68 1de3A11 ALA 1 HB3 -0.02 -0.06 0.07 -0.04 1.41 1.36 1de3A11 VAL 2 H -0.03 0.12 0.08 -0.55 8.24 7.87 1de3A11 VAL 2 HA -0.03 0.07 0.45 -0.75 4.13 3.87 1de3A11 VAL 2 HB 0.04 -0.08 0.08 -0.04 2.12 2.13 1de3A11 VAL 2 HG13 -0.59 0.02 -0.13 -0.04 0.97 0.23 1de3A11 VAL 2 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 1de3A11 THR 3 H -0.02 0.11 0.13 -0.55 8.28 7.95 1de3A11 THR 3 HA 0.15 0.28 0.92 -0.75 4.39 4.99 1de3A11 THR 3 HB 0.03 -0.05 0.18 -0.04 4.32 4.43 1de3A11 THR 3 HG23 0.05 -0.00 0.02 -0.04 1.22 1.25 1de3A11 TRP 4 H 0.46 0.50 0.18 -0.55 7.97 8.57 1de3A11 TRP 4 HA 0.17 0.26 0.57 -0.75 4.62 4.87 1de3A11 TRP 4 HB2 0.16 -0.05 -0.00 -0.04 3.23 3.30 1de3A11 TRP 4 HB3 0.12 0.04 -0.14 -0.04 3.23 3.21 1de3A11 TRP 4 HD1 0.03 -0.04 -0.24 -0.04 7.22 6.93 1de3A11 TRP 4 HE1 -0.04 -0.03 -0.12 -0.04 10.20 9.97 1de3A11 TRP 4 HE3 0.15 0.06 -0.26 -0.04 7.59 7.50 1de3A11 TRP 4 HZ2 0.36 0.08 -0.04 -0.04 7.44 7.79 1de3A11 TRP 4 HZ3 0.18 0.21 -0.01 -0.04 7.13 7.48 1de3A11 TRP 4 HH2 0.25 0.17 0.09 -0.04 7.19 7.65 1de3A11 THR 5 H 0.14 0.92 0.41 -0.55 8.28 9.21 1de3A11 THR 5 HA 0.22 0.27 1.01 -0.75 4.39 5.13 1de3A11 THR 5 HB 0.07 0.02 0.09 -0.04 4.32 4.46 1de3A11 THR 5 HG23 0.08 -0.00 -0.24 -0.04 1.22 1.01 1de3A11 CYS 6 H 0.17 0.67 0.23 -0.55 8.50 9.02 1de3A11 CYS 6 HA 0.08 0.16 0.75 -0.75 4.58 4.82 1de3A11 CYS 6 HB2 0.09 0.05 -0.03 -0.04 2.97 3.04 1de3A11 CYS 6 HB3 0.06 -0.02 -0.18 -0.04 2.97 2.78 1de3A11 LEU 7 H 0.04 0.21 -0.05 -0.55 8.37 8.01 1de3A11 LEU 7 HA 0.04 0.49 0.98 -0.75 4.35 5.11 1de3A11 LEU 7 HB2 0.02 -0.04 0.11 -0.04 1.64 1.69 1de3A11 LEU 7 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 1de3A11 LEU 7 HG 0.04 -0.08 -0.45 -0.04 1.64 1.11 1de3A11 LEU 7 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1de3A11 LEU 7 HD23 0.02 0.08 -0.14 -0.04 0.89 0.82 1de3A11 ASN 8 H 0.05 0.20 -0.06 -0.55 8.53 8.17 1de3A11 ASN 8 HA 0.03 0.09 0.77 -0.75 4.76 4.90 1de3A11 ASN 8 HB2 0.05 -0.06 0.03 -0.04 2.88 2.87 1de3A11 ASN 8 HB3 0.05 0.08 0.12 -0.04 2.79 3.01 1de3A11 ASN 8 HD21 0.03 0.08 -0.63 -0.04 7.03 6.47 1de3A11 ASN 8 HD22 0.02 -0.09 -0.43 -0.04 7.74 7.20 1de3A11 ASP 9 H 0.03 0.14 -0.22 -0.55 8.40 7.80 1de3A11 ASP 9 HA 0.11 0.26 0.47 -0.75 4.63 4.71 1de3A11 ASP 9 HB2 -0.08 0.25 0.09 -0.04 2.71 2.93 1de3A11 ASP 9 HB3 -0.16 -0.09 0.11 -0.04 2.70 2.52 1de3A11 GLN 10 H 0.27 0.59 0.37 -0.55 8.47 9.15 1de3A11 GLN 10 HA 0.09 0.08 0.64 -0.75 4.36 4.42 1de3A11 GLN 10 HB2 0.05 0.03 0.17 -0.04 2.15 2.36 1de3A11 GLN 10 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1de3A11 GLN 10 HG2 0.03 0.01 0.12 -0.04 2.40 2.52 1de3A11 GLN 10 HG3 0.07 0.10 -0.29 -0.04 2.39 2.23 1de3A11 GLN 10 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 1de3A11 GLN 10 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1de3A11 LYS 11 H -0.44 0.19 -0.03 -0.55 8.42 7.58 1de3A11 LYS 11 HA -0.59 0.20 0.48 -0.75 4.32 3.66 1de3A11 LYS 11 HB2 -1.79 -0.03 -0.03 -0.04 1.87 -0.03 1de3A11 LYS 11 HB3 -0.47 -0.01 0.09 -0.04 1.79 1.36 1de3A11 LYS 11 HG2 -0.26 0.09 -0.44 -0.04 1.46 0.80 1de3A11 LYS 11 HG3 -0.38 0.01 -0.22 -0.04 1.46 0.83 1de3A11 LYS 11 HD2 -0.20 -0.03 -0.06 -0.04 1.69 1.36 1de3A11 LYS 11 HD3 -0.14 -0.02 -0.13 -0.04 1.68 1.35 1de3A11 LYS 11 HE2 -0.07 0.13 -0.08 -0.04 2.99 2.92 1de3A11 LYS 11 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1de3A11 ASN 12 H -0.13 0.60 0.18 -0.55 8.53 8.64 1de3A11 ASN 12 HA -0.07 0.10 0.45 -0.75 4.76 4.49 1de3A11 ASN 12 HB2 -0.04 0.15 0.15 -0.04 2.88 3.10 1de3A11 ASN 12 HB3 -0.04 -0.24 0.11 -0.04 2.79 2.58 1de3A11 ASN 12 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1de3A11 ASN 12 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 1de3A11 PRO 13 HA -0.05 0.15 0.45 -0.51 4.44 4.47 1de3A11 PRO 13 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 1de3A11 PRO 13 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 1de3A11 PRO 13 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 1de3A11 PRO 13 HG3 -0.03 0.07 0.09 -0.04 2.03 2.13 1de3A11 PRO 13 HD2 -0.04 0.02 0.26 -0.04 3.68 3.88 1de3A11 PRO 13 HD3 -0.06 0.30 0.26 -0.04 3.65 4.11 1de3A11 LYS 14 H -0.03 0.07 -0.12 -0.55 8.42 7.79 1de3A11 LYS 14 HA -0.01 0.11 0.37 -0.75 4.32 4.03 1de3A11 LYS 14 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1de3A11 LYS 14 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.72 1de3A11 LYS 14 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1de3A11 LYS 14 HG3 -0.01 0.06 -0.19 -0.04 1.46 1.28 1de3A11 LYS 14 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1de3A11 LYS 14 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.63 1de3A11 LYS 14 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1de3A11 LYS 14 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1de3A11 THR 15 H -0.02 -0.02 -0.16 -0.55 8.28 7.53 1de3A11 THR 15 HA -0.01 0.15 0.52 -0.75 4.39 4.29 1de3A11 THR 15 HB -0.00 0.04 -0.00 -0.04 4.32 4.31 1de3A11 THR 15 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1de3A11 ASN 16 H -0.04 0.29 -0.22 -0.55 8.53 8.02 1de3A11 ASN 16 HA -0.05 0.08 0.19 -0.75 4.76 4.23 1de3A11 ASN 16 HB2 -0.02 0.05 -0.45 -0.04 2.88 2.41 1de3A11 ASN 16 HB3 -0.01 0.02 0.17 -0.04 2.79 2.93 1de3A11 ASN 16 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1de3A11 ASN 16 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1de3A11 LYS 17 H -0.04 0.02 -0.19 -0.55 8.42 7.66 1de3A11 LYS 17 HA 0.02 0.19 0.81 -0.75 4.32 4.59 1de3A11 LYS 17 HB2 0.01 0.02 -0.16 -0.04 1.87 1.70 1de3A11 LYS 17 HB3 0.03 0.05 -0.20 -0.04 1.79 1.63 1de3A11 LYS 17 HG2 0.05 -0.06 0.10 -0.04 1.46 1.51 1de3A11 LYS 17 HG3 0.02 0.07 -0.09 -0.04 1.46 1.42 1de3A11 LYS 17 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1de3A11 LYS 17 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1de3A11 LYS 17 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1de3A11 LYS 17 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1de3A11 TYR 18 H 0.15 0.18 0.16 -0.55 8.29 8.23 1de3A11 TYR 18 HA 0.00 0.22 0.56 -0.75 4.56 4.60 1de3A11 TYR 18 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1de3A11 TYR 18 HB3 0.00 0.02 -0.02 -0.04 2.98 2.94 1de3A11 TYR 18 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.96 1de3A11 TYR 18 HE2 -0.00 0.05 -0.33 -0.04 6.85 6.52 1de3A11 GLU 19 H 0.18 0.55 0.38 -0.55 8.60 9.17 1de3A11 GLU 19 HA 0.07 0.17 0.77 -0.75 4.29 4.55 1de3A11 GLU 19 HB2 0.05 -0.03 -0.00 -0.04 2.09 2.06 1de3A11 GLU 19 HB3 0.04 0.01 -0.01 -0.04 1.99 2.00 1de3A11 GLU 19 HG2 0.04 0.10 -0.32 -0.04 2.34 2.12 1de3A11 GLU 19 HG3 0.03 0.10 -0.07 -0.04 2.34 2.35 1de3A11 THR 20 H 0.04 0.19 0.02 -0.55 8.28 7.98 1de3A11 THR 20 HA 0.05 0.19 0.44 -0.75 4.39 4.33 1de3A11 THR 20 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1de3A11 THR 20 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1de3A11 LYS 21 H 0.05 0.44 0.21 -0.55 8.42 8.57 1de3A11 LYS 21 HA 0.03 0.04 0.51 -0.75 4.32 4.15 1de3A11 LYS 21 HB2 0.04 0.09 0.05 -0.04 1.87 2.01 1de3A11 LYS 21 HB3 0.03 -0.07 0.06 -0.04 1.79 1.78 1de3A11 LYS 21 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.31 1de3A11 LYS 21 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1de3A11 LYS 21 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1de3A11 LYS 21 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1de3A11 LYS 21 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1de3A11 LYS 21 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1de3A11 ARG 22 H 0.03 0.13 0.06 -0.55 8.46 8.14 1de3A11 ARG 22 HA 0.05 0.37 0.96 -0.75 4.34 4.96 1de3A11 ARG 22 HB2 0.03 -0.05 0.19 -0.04 1.90 2.03 1de3A11 ARG 22 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 1de3A11 ARG 22 HG2 0.03 0.03 -0.10 -0.04 1.67 1.58 1de3A11 ARG 22 HG3 0.03 0.03 -0.43 -0.04 1.67 1.26 1de3A11 ARG 22 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1de3A11 ARG 22 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1de3A11 LEU 23 H 0.09 0.70 0.16 -0.55 8.37 8.77 1de3A11 LEU 23 HA 0.05 0.09 0.76 -0.75 4.35 4.50 1de3A11 LEU 23 HB2 0.13 0.00 0.07 -0.04 1.64 1.81 1de3A11 LEU 23 HB3 0.39 -0.02 0.10 -0.04 1.64 2.06 1de3A11 LEU 23 HG 0.04 0.04 0.06 -0.04 1.64 1.73 1de3A11 LEU 23 HD13 0.04 0.00 -0.08 -0.04 0.93 0.86 1de3A11 LEU 23 HD23 0.19 0.01 0.02 -0.04 0.89 1.07 1de3A11 LEU 24 H 0.02 0.28 0.18 -0.55 8.37 8.30 1de3A11 LEU 24 HA 0.17 0.12 0.80 -0.75 4.35 4.69 1de3A11 LEU 24 HB2 0.06 0.01 0.00 -0.04 1.64 1.67 1de3A11 LEU 24 HB3 0.02 0.03 0.14 -0.04 1.64 1.78 1de3A11 LEU 24 HG 0.03 -0.00 -0.06 -0.04 1.64 1.57 1de3A11 LEU 24 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.74 1de3A11 LEU 24 HD23 0.08 0.01 -0.28 -0.04 0.89 0.67 1de3A11 TYR 25 H 0.34 0.71 0.16 -0.55 8.29 8.95 1de3A11 TYR 25 HA 0.06 0.12 0.77 -0.75 4.56 4.75 1de3A11 TYR 25 HB2 0.18 0.24 0.04 -0.04 3.06 3.47 1de3A11 TYR 25 HB3 0.08 -0.07 -0.26 -0.04 2.98 2.69 1de3A11 TYR 25 HD2 0.05 0.11 -0.40 -0.04 7.15 6.87 1de3A11 TYR 25 HE2 -0.05 0.05 -0.49 -0.04 6.85 6.32 1de3A11 ASN 26 H 0.09 0.26 0.11 -0.55 8.53 8.44 1de3A11 ASN 26 HA 0.11 0.29 0.76 -0.75 4.76 5.16 1de3A11 ASN 26 HB2 0.02 0.14 0.14 -0.04 2.88 3.13 1de3A11 ASN 26 HB3 0.01 -0.27 0.11 -0.04 2.79 2.59 1de3A11 ASN 26 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 1de3A11 ASN 26 HD22 -0.00 0.07 0.00 -0.04 7.74 7.77 1de3A11 GLN 27 H 0.16 0.92 0.25 -0.55 8.47 9.26 1de3A11 GLN 27 HA -0.18 0.04 0.31 -0.75 4.36 3.76 1de3A11 GLN 27 HB2 0.32 0.03 0.01 -0.04 2.15 2.46 1de3A11 GLN 27 HB3 -0.05 -0.08 0.11 -0.04 2.02 1.97 1de3A11 GLN 27 HG2 -1.27 -0.08 0.06 -0.04 2.40 1.07 1de3A11 GLN 27 HG3 -0.88 0.07 -0.03 -0.04 2.39 1.51 1de3A11 GLN 27 HE21 -0.91 0.06 -0.02 -0.04 6.97 6.05 1de3A11 GLN 27 HE22 -0.24 0.04 -0.03 -0.04 7.69 7.42 1de3A11 ASN 28 H -0.06 0.11 -0.33 -0.55 8.53 7.70 1de3A11 ASN 28 HA -0.15 0.08 0.30 -0.75 4.76 4.24 1de3A11 ASN 28 HB2 -0.05 -0.04 0.09 -0.04 2.88 2.84 1de3A11 ASN 28 HB3 -0.05 0.04 0.08 -0.04 2.79 2.82 1de3A11 ASN 28 HD21 -0.07 0.04 -0.28 -0.04 7.03 6.68 1de3A11 ASN 28 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.63 1de3A11 LYS 29 H -0.04 0.18 -0.17 -0.55 8.42 7.84 1de3A11 LYS 29 HA -0.07 0.07 0.27 -0.75 4.32 3.83 1de3A11 LYS 29 HB2 0.00 -0.01 0.20 -0.04 1.87 2.02 1de3A11 LYS 29 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1de3A11 LYS 29 HG2 -0.00 -0.01 0.13 -0.04 1.46 1.54 1de3A11 LYS 29 HG3 -0.03 0.06 0.09 -0.04 1.46 1.53 1de3A11 LYS 29 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.67 1de3A11 LYS 29 HD3 -0.04 -0.19 -0.05 -0.04 1.68 1.37 1de3A11 LYS 29 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.91 1de3A11 LYS 29 HE3 -0.01 0.10 0.03 -0.04 2.99 3.07 1de3A11 ALA 30 H -0.08 0.32 -0.31 -0.55 8.40 7.78 1de3A11 ALA 30 HA -0.01 0.01 0.28 -0.75 4.34 3.86 1de3A11 ALA 30 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1de3A11 GLU 31 H -0.39 0.84 0.16 -0.55 8.60 8.67 1de3A11 GLU 31 HA -0.39 0.02 0.30 -0.75 4.29 3.47 1de3A11 GLU 31 HB2 -0.39 0.01 0.11 -0.04 2.09 1.77 1de3A11 GLU 31 HB3 -0.61 -0.08 0.12 -0.04 1.99 1.38 1de3A11 GLU 31 HG2 -0.30 -0.15 -0.06 -0.04 2.34 1.79 1de3A11 GLU 31 HG3 -0.30 0.25 0.15 -0.04 2.34 2.40 1de3A11 SER 32 H -0.26 0.37 -0.44 -0.55 8.46 7.58 1de3A11 SER 32 HA -0.23 0.08 0.68 -0.75 4.49 4.26 1de3A11 SER 32 HB2 -0.12 -0.04 0.04 -0.04 3.95 3.78 1de3A11 SER 32 HB3 -0.13 0.02 0.10 -0.04 3.93 3.88 1de3A11 ASN 33 H -0.17 0.86 0.14 -0.55 8.53 8.81 1de3A11 ASN 33 HA -0.17 -0.02 0.32 -0.75 4.76 4.13 1de3A11 ASN 33 HB2 -0.08 0.09 0.26 -0.04 2.88 3.11 1de3A11 ASN 33 HB3 -0.28 -0.04 -0.02 -0.04 2.79 2.42 1de3A11 ASN 33 HD21 0.11 -0.05 -0.25 -0.04 7.03 6.80 1de3A11 ASN 33 HD22 0.13 -0.06 -0.10 -0.04 7.74 7.67 1de3A11 SER 34 H -0.40 0.61 -0.10 -0.55 8.46 8.02 1de3A11 SER 34 HA -0.64 0.01 0.26 -0.75 4.49 3.37 1de3A11 SER 34 HB2 -1.74 0.02 0.02 -0.04 3.95 2.21 1de3A11 SER 34 HB3 -0.99 -0.08 0.01 -0.04 3.93 2.83 1de3A11 HIS 35 H -0.28 0.19 -0.47 -0.55 8.41 7.31 1de3A11 HIS 35 HA -0.11 0.03 0.09 -0.75 4.63 3.87 1de3A11 HIS 35 HB2 -0.07 0.07 0.24 -0.04 3.26 3.46 1de3A11 HIS 35 HB3 -0.05 -0.10 0.13 -0.04 3.20 3.14 1de3A11 HIS 35 HD2 -0.20 -0.13 -0.07 -0.04 6.97 6.52 1de3A11 HIS 35 HE1 -0.05 -0.13 0.04 -0.04 7.75 7.57 1de3A11 HIS 36 H -0.05 0.31 -0.41 -0.55 8.41 7.72 1de3A11 HIS 36 HA 0.00 0.02 0.71 -0.75 4.63 4.61 1de3A11 HIS 36 HB2 -0.08 0.15 0.05 -0.04 3.26 3.34 1de3A11 HIS 36 HB3 0.00 -0.06 0.04 -0.04 3.20 3.13 1de3A11 HIS 36 HD2 -0.00 0.03 -0.09 -0.04 6.97 6.86 1de3A11 HIS 36 HE1 0.04 -0.06 0.02 -0.04 7.75 7.71 1de3A11 ALA 37 H -0.25 0.44 -0.07 -0.55 8.40 7.97 1de3A11 ALA 37 HA -0.57 0.02 0.68 -0.75 4.34 3.71 1de3A11 ALA 37 HB3 -0.72 0.02 0.06 -0.04 1.41 0.73 1de3A11 PRO 38 HA 0.07 0.04 0.48 -0.51 4.44 4.52 1de3A11 PRO 38 HB2 0.12 0.02 -0.09 -0.04 2.28 2.29 1de3A11 PRO 38 HB3 0.14 -0.01 0.07 -0.04 2.02 2.17 1de3A11 PRO 38 HG2 0.19 0.11 0.03 -0.04 2.03 2.31 1de3A11 PRO 38 HG3 0.32 -0.03 0.06 -0.04 2.03 2.34 1de3A11 PRO 38 HD2 -0.20 0.12 0.26 -0.04 3.68 3.83 1de3A11 PRO 38 HD3 0.25 0.11 0.23 -0.04 3.65 4.20 1de3A11 LEU 39 H 0.12 0.11 0.07 -0.55 8.37 8.13 1de3A11 LEU 39 HA 0.12 0.15 0.53 -0.75 4.35 4.39 1de3A11 LEU 39 HB2 0.23 -0.03 0.19 -0.04 1.64 1.99 1de3A11 LEU 39 HB3 0.52 -0.06 0.15 -0.04 1.64 2.21 1de3A11 LEU 39 HG 0.19 0.15 -0.07 -0.04 1.64 1.87 1de3A11 LEU 39 HD13 0.20 -0.02 0.03 -0.04 0.93 1.09 1de3A11 LEU 39 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.15 1de3A11 SER 40 H 0.10 0.59 -0.13 -0.55 8.46 8.47 1de3A11 SER 40 HA -0.01 -0.10 0.33 -0.75 4.49 3.96 1de3A11 SER 40 HB2 0.03 0.02 -0.14 -0.04 3.95 3.82 1de3A11 SER 40 HB3 0.05 0.12 -0.04 -0.04 3.93 4.02 1de3A11 ASP 41 H -0.05 -0.02 -0.06 -0.55 8.40 7.72 1de3A11 ASP 41 HA 0.16 0.51 0.73 -0.75 4.63 5.28 1de3A11 ASP 41 HB2 -0.12 0.09 0.22 -0.04 2.71 2.86 1de3A11 ASP 41 HB3 0.12 -0.05 0.17 -0.04 2.70 2.89 1de3A11 GLY 42 H 0.14 0.38 0.32 -0.55 8.43 8.72 1de3A11 GLY 42 HA2 0.05 0.04 0.47 -0.51 4.01 4.06 1de3A11 GLY 42 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 1de3A11 LYS 43 H 0.09 0.29 -0.73 -0.55 8.42 7.53 1de3A11 LYS 43 HA 0.04 0.13 0.68 -0.75 4.32 4.42 1de3A11 LYS 43 HB2 0.03 0.17 -0.33 -0.04 1.87 1.70 1de3A11 LYS 43 HB3 0.07 0.01 -0.13 -0.04 1.79 1.69 1de3A11 LYS 43 HG2 0.04 -0.02 0.05 -0.04 1.46 1.50 1de3A11 LYS 43 HG3 0.02 0.00 0.01 -0.04 1.46 1.46 1de3A11 LYS 43 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 1de3A11 LYS 43 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 1de3A11 LYS 43 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1de3A11 LYS 43 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1de3A11 THR 44 H 0.09 0.19 -0.25 -0.55 8.28 7.76 1de3A11 THR 44 HA 0.12 0.11 0.67 -0.75 4.39 4.55 1de3A11 THR 44 HB 0.30 0.00 -0.21 -0.04 4.32 4.37 1de3A11 THR 44 HG23 0.42 -0.06 0.13 -0.04 1.22 1.66 1de3A11 GLY 45 H 0.09 0.14 0.12 -0.55 8.43 8.23 1de3A11 GLY 45 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 1de3A11 GLY 45 HA3 -0.01 0.05 -0.51 -0.51 4.01 3.02 1de3A11 SER 46 H 0.07 0.42 -0.42 -0.55 8.46 7.98 1de3A11 SER 46 HA 0.02 0.16 0.38 -0.75 4.49 4.29 1de3A11 SER 46 HB2 0.29 -0.00 0.17 -0.04 3.95 4.37 1de3A11 SER 46 HB3 0.13 0.10 0.23 -0.04 3.93 4.35 1de3A11 SER 47 H 0.05 0.18 -1.33 -0.55 8.46 6.81 1de3A11 SER 47 HA 0.03 0.00 0.13 -0.75 4.49 3.90 1de3A11 SER 47 HB2 -0.09 0.06 -0.28 -0.04 3.95 3.60 1de3A11 SER 47 HB3 -0.29 0.12 0.23 -0.04 3.93 3.95 1de3A11 TYR 48 H 0.13 0.08 -0.69 -0.55 8.29 7.26 1de3A11 TYR 48 HA 0.21 -0.03 0.19 -0.75 4.56 4.17 1de3A11 TYR 48 HB2 0.30 -0.02 -0.02 -0.04 3.06 3.28 1de3A11 TYR 48 HB3 0.07 -0.00 -0.03 -0.04 2.98 2.97 1de3A11 TYR 48 HD2 0.28 -0.11 0.02 -0.04 7.15 7.30 1de3A11 TYR 48 HE2 -0.32 -0.00 0.03 -0.04 6.85 6.52 1de3A11 PRO 49 HA 0.44 -0.02 0.34 -0.51 4.44 4.69 1de3A11 PRO 49 HB2 0.25 0.00 -0.15 -0.04 2.28 2.34 1de3A11 PRO 49 HB3 0.54 -0.07 -0.02 -0.04 2.02 2.43 1de3A11 PRO 49 HG2 0.22 -0.05 0.04 -0.04 2.03 2.19 1de3A11 PRO 49 HG3 0.28 0.05 -0.02 -0.04 2.03 2.30 1de3A11 PRO 49 HD2 0.19 0.23 0.25 -0.04 3.68 4.31 1de3A11 PRO 49 HD3 0.15 0.00 0.22 -0.04 3.65 3.99 1de3A11 HIS 50 H 0.70 0.23 0.16 -0.55 8.41 8.96 1de3A11 HIS 50 HA 0.22 0.10 1.00 -0.75 4.63 5.20 1de3A11 HIS 50 HB2 0.19 -0.04 0.18 -0.04 3.26 3.55 1de3A11 HIS 50 HB3 0.22 0.03 0.06 -0.04 3.20 3.47 1de3A11 HIS 50 HD2 0.26 0.12 0.16 -0.04 6.97 7.46 1de3A11 HIS 50 HE1 0.08 -0.07 -0.02 -0.04 7.75 7.69 1de3A11 TRP 51 H 0.39 0.13 0.16 -0.55 7.97 8.11 1de3A11 TRP 51 HA 0.12 0.10 0.43 -0.75 4.62 4.51 1de3A11 TRP 51 HB2 0.02 0.03 0.05 -0.04 3.23 3.29 1de3A11 TRP 51 HB3 -0.07 -0.02 0.09 -0.04 3.23 3.19 1de3A11 TRP 51 HD1 0.28 0.08 -0.19 -0.04 7.22 7.34 1de3A11 TRP 51 HE1 0.03 0.06 -0.24 -0.04 10.20 10.01 1de3A11 TRP 51 HE3 -0.30 -0.00 -0.07 -0.04 7.59 7.18 1de3A11 TRP 51 HZ2 -0.09 0.31 -0.45 -0.04 7.44 7.17 1de3A11 TRP 51 HZ3 -0.22 -0.02 -0.05 -0.04 7.13 6.80 1de3A11 TRP 51 HH2 -0.13 -0.13 -0.09 -0.04 7.19 6.79 1de3A11 PHE 52 H 0.06 0.67 0.27 -0.55 8.34 8.79 1de3A11 PHE 52 HA -0.56 0.07 0.81 -0.75 4.62 4.19 1de3A11 PHE 52 HB2 -0.28 -0.04 -0.25 -0.04 3.15 2.55 1de3A11 PHE 52 HB3 -0.18 0.13 -0.34 -0.04 3.06 2.63 1de3A11 PHE 52 HD2 -0.17 0.05 -0.10 -0.04 7.28 7.01 1de3A11 PHE 52 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1de3A11 PHE 52 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 1de3A11 THR 53 H -1.23 0.22 -0.07 -0.55 8.28 6.65 1de3A11 THR 53 HA -1.15 0.16 0.33 -0.75 4.39 2.97 1de3A11 THR 53 HB -0.50 0.28 -0.00 -0.04 4.32 4.06 1de3A11 THR 53 HG23 -1.24 0.00 0.03 -0.04 1.22 -0.03 1de3A11 ASN 54 H -1.12 0.01 -0.35 -0.55 8.53 6.52 1de3A11 ASN 54 HA -1.38 -0.03 0.30 -0.75 4.76 2.89 1de3A11 ASN 54 HB2 -1.07 0.10 -0.10 -0.04 2.88 1.77 1de3A11 ASN 54 HB3 -0.17 0.19 0.25 -0.04 2.79 3.02 1de3A11 ASN 54 HD21 0.24 0.13 0.11 -0.04 7.03 7.47 1de3A11 ASN 54 HD22 0.18 0.27 0.00 -0.04 7.74 8.15 1de3A11 GLY 55 H -0.43 0.02 -0.31 -0.55 8.43 7.16 1de3A11 GLY 55 HA2 -0.26 -0.06 0.22 -0.51 4.01 3.40 1de3A11 GLY 55 HA3 -0.42 0.06 0.16 -0.51 4.01 3.30 1de3A11 TYR 56 H -0.23 0.47 -0.84 -0.55 8.29 7.14 1de3A11 TYR 56 HA -0.02 0.02 0.29 -0.75 4.56 4.10 1de3A11 TYR 56 HB2 0.00 0.29 0.17 -0.04 3.06 3.48 1de3A11 TYR 56 HB3 0.05 -0.23 0.13 -0.04 2.98 2.89 1de3A11 TYR 56 HD2 -0.05 -0.05 -0.10 -0.04 7.15 6.91 1de3A11 TYR 56 HE2 -0.01 -0.05 -0.00 -0.04 6.85 6.75 1de3A11 ASP 57 H 0.20 0.38 0.36 -0.55 8.40 8.79 1de3A11 ASP 57 HA 0.31 0.15 0.69 -0.75 4.63 5.02 1de3A11 ASP 57 HB2 0.12 0.29 0.21 -0.04 2.71 3.29 1de3A11 ASP 57 HB3 0.14 -0.14 0.11 -0.04 2.70 2.77 1de3A11 GLY 58 H 0.19 0.12 0.09 -0.55 8.43 8.27 1de3A11 GLY 58 HA2 -0.05 0.10 0.41 -0.51 4.01 3.96 1de3A11 GLY 58 HA3 -0.00 0.05 0.38 -0.51 4.01 3.92 1de3A11 ASP 59 H 0.13 0.35 -0.70 -0.55 8.40 7.63 1de3A11 ASP 59 HA -0.00 0.08 0.54 -0.75 4.63 4.49 1de3A11 ASP 59 HB2 0.04 -0.06 -0.32 -0.04 2.71 2.32 1de3A11 ASP 59 HB3 0.04 -0.07 -0.07 -0.04 2.70 2.56 1de3A11 GLY 60 H 0.09 -0.14 0.08 -0.55 8.43 7.91 1de3A11 GLY 60 HA2 -0.00 0.13 0.35 -0.51 4.01 3.97 1de3A11 GLY 60 HA3 -0.07 0.16 0.81 -0.51 4.01 4.40 1de3A11 LYS 61 H 0.16 -0.03 0.30 -0.55 8.42 8.31 1de3A11 LYS 61 HA 0.13 0.22 0.81 -0.75 4.32 4.73 1de3A11 LYS 61 HB2 0.08 -0.13 0.05 -0.04 1.87 1.82 1de3A11 LYS 61 HB3 0.06 0.09 -0.06 -0.04 1.79 1.84 1de3A11 LYS 61 HG2 0.07 0.18 0.06 -0.04 1.46 1.72 1de3A11 LYS 61 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.35 1de3A11 LYS 61 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 1de3A11 LYS 61 HD3 0.04 0.05 0.07 -0.04 1.68 1.81 1de3A11 LYS 61 HE2 0.04 0.04 0.02 -0.04 2.99 3.04 1de3A11 LYS 61 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 1de3A11 LEU 62 H 0.06 0.20 0.18 -0.55 8.37 8.27 1de3A11 LEU 62 HA -0.01 0.38 0.88 -0.75 4.35 4.85 1de3A11 LEU 62 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.58 1de3A11 LEU 62 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 1de3A11 LEU 62 HG -0.08 -0.05 -0.61 -0.04 1.64 0.86 1de3A11 LEU 62 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1de3A11 LEU 62 HD23 -0.56 -0.00 -0.25 -0.04 0.89 0.04 1de3A11 PRO 63 HA -0.00 0.11 0.55 -0.51 4.44 4.58 1de3A11 PRO 63 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 1de3A11 PRO 63 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1de3A11 PRO 63 HG2 -0.04 0.04 -0.16 -0.04 2.03 1.84 1de3A11 PRO 63 HG3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1de3A11 PRO 63 HD2 -0.07 0.20 0.19 -0.04 3.68 3.97 1de3A11 PRO 63 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 1de3A11 LYS 64 H -0.01 0.15 0.04 -0.55 8.42 8.04 1de3A11 LYS 64 HA -0.02 0.08 0.59 -0.75 4.32 4.22 1de3A11 LYS 64 HB2 -0.01 0.00 0.09 -0.04 1.87 1.92 1de3A11 LYS 64 HB3 -0.01 0.00 0.21 -0.04 1.79 1.95 1de3A11 LYS 64 HG2 -0.01 0.05 -0.14 -0.04 1.46 1.31 1de3A11 LYS 64 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1de3A11 LYS 64 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1de3A11 LYS 64 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 1de3A11 LYS 64 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1de3A11 LYS 64 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.86 1de3A11 GLY 65 H -0.03 0.23 0.16 -0.55 8.43 8.24 1de3A11 GLY 65 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1de3A11 GLY 65 HA3 -0.03 0.12 0.61 -0.51 4.01 4.20 1de3A11 ARG 66 H -0.06 0.13 0.13 -0.55 8.46 8.11 1de3A11 ARG 66 HA -0.09 0.18 0.81 -0.75 4.34 4.49 1de3A11 ARG 66 HB2 -0.08 0.02 -0.17 -0.04 1.90 1.63 1de3A11 ARG 66 HB3 -0.15 0.03 -0.11 -0.04 1.80 1.54 1de3A11 ARG 66 HG2 -0.18 0.23 0.07 -0.04 1.67 1.76 1de3A11 ARG 66 HG3 -0.17 -0.23 0.04 -0.04 1.67 1.27 1de3A11 ARG 66 HD2 -0.07 0.05 -0.23 -0.04 3.22 2.93 1de3A11 ARG 66 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.10 1de3A11 THR 67 H -0.16 0.15 -0.10 -0.55 8.28 7.63 1de3A11 THR 67 HA -0.14 0.21 0.66 -0.75 4.39 4.37 1de3A11 THR 67 HB -0.08 0.05 -0.25 -0.04 4.32 4.00 1de3A11 THR 67 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 1de3A11 PRO 68 HA -0.38 0.12 0.51 -0.51 4.44 4.18 1de3A11 PRO 68 HB2 -0.28 0.10 0.06 -0.04 2.28 2.11 1de3A11 PRO 68 HB3 -1.18 0.14 0.15 -0.04 2.02 1.09 1de3A11 PRO 68 HG2 -0.14 -0.03 0.09 -0.04 2.03 1.91 1de3A11 PRO 68 HG3 -0.35 0.04 0.01 -0.04 2.03 1.69 1de3A11 PRO 68 HD2 -0.16 0.08 0.09 -0.04 3.68 3.65 1de3A11 PRO 68 HD3 -0.28 0.07 -0.16 -0.04 3.65 3.24 1de3A11 ILE 69 H -0.20 0.12 0.06 -0.55 8.25 7.68 1de3A11 ILE 69 HA -0.23 -0.03 0.45 -0.75 4.18 3.61 1de3A11 ILE 69 HB -0.03 -0.02 0.10 -0.04 1.89 1.89 1de3A11 ILE 69 HG12 -0.10 -0.02 0.03 -0.04 1.49 1.37 1de3A11 ILE 69 HG13 -0.07 0.06 0.07 -0.04 1.21 1.23 1de3A11 ILE 69 HG23 -0.55 -0.02 -0.13 -0.04 0.93 0.19 1de3A11 ILE 69 HD13 0.11 0.04 -0.11 -0.04 0.88 0.88 1de3A11 LYS 70 H -0.24 0.10 0.26 -0.55 8.42 7.98 1de3A11 LYS 70 HA -0.15 0.17 0.72 -0.75 4.32 4.30 1de3A11 LYS 70 HB2 -0.06 0.22 0.11 -0.04 1.87 2.10 1de3A11 LYS 70 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.74 1de3A11 LYS 70 HG2 0.02 -0.29 -0.01 -0.04 1.46 1.14 1de3A11 LYS 70 HG3 0.07 -0.01 0.07 -0.04 1.46 1.54 1de3A11 LYS 70 HD2 0.04 0.13 -0.02 -0.04 1.69 1.80 1de3A11 LYS 70 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1de3A11 LYS 70 HE2 0.05 -0.09 -0.15 -0.04 2.99 2.77 1de3A11 LYS 70 HE3 0.07 0.01 -0.22 -0.04 2.99 2.82 1de3A11 PHE 71 H 0.19 0.16 0.03 -0.55 8.34 8.16 1de3A11 PHE 71 HA 0.11 0.25 0.74 -0.75 4.62 4.97 1de3A11 PHE 71 HB2 0.04 -0.13 0.03 -0.04 3.15 3.05 1de3A11 PHE 71 HB3 0.08 0.23 0.12 -0.04 3.06 3.44 1de3A11 PHE 71 HD2 0.02 -0.01 -0.29 -0.04 7.28 6.97 1de3A11 PHE 71 HE2 -0.02 0.06 -0.21 -0.04 7.38 7.17 1de3A11 PHE 71 HZ 0.14 -0.02 -0.16 -0.04 7.32 7.24 1de3A11 GLY 72 H 0.09 0.11 -0.09 -0.55 8.43 8.00 1de3A11 GLY 72 HA2 0.07 0.03 0.24 -0.51 4.01 3.84 1de3A11 GLY 72 HA3 0.10 0.14 0.43 -0.51 4.01 4.17 1de3A11 LYS 73 H 0.19 0.02 -0.54 -0.55 8.42 7.54 1de3A11 LYS 73 HA 0.08 0.19 0.77 -0.75 4.32 4.61 1de3A11 LYS 73 HB2 0.12 -0.07 0.13 -0.04 1.87 2.01 1de3A11 LYS 73 HB3 0.07 -0.07 0.05 -0.04 1.79 1.80 1de3A11 LYS 73 HG2 0.12 0.06 -0.22 -0.04 1.46 1.37 1de3A11 LYS 73 HG3 0.13 0.16 -0.00 -0.04 1.46 1.70 1de3A11 LYS 73 HD2 0.07 0.14 -0.01 -0.04 1.69 1.85 1de3A11 LYS 73 HD3 0.06 -0.11 0.00 -0.04 1.68 1.59 1de3A11 LYS 73 HE2 0.08 0.00 -0.03 -0.04 2.99 3.00 1de3A11 LYS 73 HE3 0.11 0.05 -0.01 -0.04 2.99 3.10 1de3A11 SER 74 H 0.06 0.28 0.15 -0.55 8.46 8.40 1de3A11 SER 74 HA 0.06 0.12 0.24 -0.75 4.49 4.15 1de3A11 SER 74 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 1de3A11 SER 74 HB3 0.03 0.05 -0.00 -0.04 3.93 3.97 1de3A11 ASP 75 H 0.05 -0.07 -0.59 -0.55 8.40 7.24 1de3A11 ASP 75 HA 0.03 0.20 0.60 -0.75 4.63 4.71 1de3A11 ASP 75 HB2 0.03 -0.08 0.07 -0.04 2.71 2.69 1de3A11 ASP 75 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 1de3A11 CYS 76 H 0.06 -0.01 -0.03 -0.55 8.50 7.97 1de3A11 CYS 76 HA 0.02 0.08 0.33 -0.75 4.58 4.26 1de3A11 CYS 76 HB2 0.13 -0.10 0.14 -0.04 2.97 3.10 1de3A11 CYS 76 HB3 -0.10 0.05 0.03 -0.04 2.97 2.91 1de3A11 ASP 77 H 0.15 0.35 -0.29 -0.55 8.40 8.06 1de3A11 ASP 77 HA 0.25 0.15 0.55 -0.75 4.63 4.83 1de3A11 ASP 77 HB2 0.15 -0.22 -0.00 -0.04 2.71 2.59 1de3A11 ASP 77 HB3 0.11 -0.02 -0.10 -0.04 2.70 2.65 1de3A11 ARG 78 H 0.05 0.00 -0.60 -0.55 8.46 7.36 1de3A11 ARG 78 HA -0.04 -0.04 0.49 -0.75 4.34 4.00 1de3A11 ARG 78 HB2 0.01 -0.10 0.18 -0.04 1.90 1.94 1de3A11 ARG 78 HB3 0.02 -0.07 0.37 -0.04 1.80 2.08 1de3A11 ARG 78 HG2 0.07 0.05 -0.25 -0.04 1.67 1.49 1de3A11 ARG 78 HG3 0.12 0.20 -0.35 -0.04 1.67 1.61 1de3A11 ARG 78 HD2 0.13 -0.00 0.00 -0.04 3.22 3.31 1de3A11 ARG 78 HD3 -0.00 -0.11 0.05 -0.04 3.22 3.12 1de3A11 PRO 79 HA -0.66 0.08 0.56 -0.51 4.44 3.91 1de3A11 PRO 79 HB2 -0.07 0.24 0.28 -0.04 2.28 2.69 1de3A11 PRO 79 HB3 -0.15 0.04 0.28 -0.04 2.02 2.14 1de3A11 PRO 79 HG2 0.03 -0.01 0.20 -0.04 2.03 2.21 1de3A11 PRO 79 HG3 -0.02 -0.03 0.15 -0.04 2.03 2.08 1de3A11 PRO 79 HD2 -0.02 0.02 0.26 -0.04 3.68 3.89 1de3A11 PRO 79 HD3 -0.09 0.10 0.22 -0.04 3.65 3.85 1de3A11 PRO 80 HA -0.15 0.30 0.69 -0.51 4.44 4.77 1de3A11 PRO 80 HB2 0.28 -0.14 -0.03 -0.04 2.28 2.35 1de3A11 PRO 80 HB3 0.08 0.03 0.15 -0.04 2.02 2.24 1de3A11 PRO 80 HG2 0.24 0.01 0.08 -0.04 2.03 2.31 1de3A11 PRO 80 HG3 0.17 0.15 0.12 -0.04 2.03 2.43 1de3A11 PRO 80 HD2 -0.45 -0.13 0.26 -0.04 3.68 3.33 1de3A11 PRO 80 HD3 -0.51 0.52 0.31 -0.04 3.65 3.93 1de3A11 LYS 81 H -0.46 0.37 -0.25 -0.55 8.42 7.52 1de3A11 LYS 81 HA -0.09 0.21 0.52 -0.75 4.32 4.20 1de3A11 LYS 81 HB2 -0.44 0.11 0.07 -0.04 1.87 1.57 1de3A11 LYS 81 HB3 -0.14 -0.24 0.21 -0.04 1.79 1.57 1de3A11 LYS 81 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.32 1de3A11 LYS 81 HG3 -0.06 0.11 -0.01 -0.04 1.46 1.47 1de3A11 LYS 81 HD2 0.01 0.18 -0.03 -0.04 1.69 1.80 1de3A11 LYS 81 HD3 0.11 -0.06 0.02 -0.04 1.68 1.71 1de3A11 LYS 81 HE2 -0.01 0.03 0.02 -0.04 2.99 3.00 1de3A11 LYS 81 HE3 0.02 0.01 -0.00 -0.04 2.99 2.99 1de3A11 HIS 82 H -0.03 0.31 -0.21 -0.55 8.41 7.94 1de3A11 HIS 82 HA -0.45 0.17 0.68 -0.75 4.63 4.28 1de3A11 HIS 82 HB2 -1.09 0.00 -0.09 -0.04 3.26 2.04 1de3A11 HIS 82 HB3 -0.79 -0.03 0.01 -0.04 3.20 2.34 1de3A11 HIS 82 HD2 -0.90 -0.16 -0.15 -0.04 6.97 5.71 1de3A11 HIS 82 HE1 -0.43 0.01 -0.13 -0.04 7.75 7.15 1de3A11 SER 83 H -0.67 0.21 -0.37 -0.55 8.46 7.08 1de3A11 SER 83 HA -0.34 0.20 0.38 -0.75 4.49 3.97 1de3A11 SER 83 HB2 -0.28 0.27 -0.22 -0.04 3.95 3.68 1de3A11 SER 83 HB3 -0.30 -0.25 -0.31 -0.04 3.93 3.03 1de3A11 LYS 84 H -0.25 0.11 0.02 -0.55 8.42 7.74 1de3A11 LYS 84 HA -0.23 0.12 0.13 -0.75 4.32 3.59 1de3A11 LYS 84 HB2 -0.14 -0.03 0.16 -0.04 1.87 1.83 1de3A11 LYS 84 HB3 -0.12 -0.01 0.14 -0.04 1.79 1.75 1de3A11 LYS 84 HG2 -0.07 0.02 0.01 -0.04 1.46 1.38 1de3A11 LYS 84 HG3 -0.09 0.06 0.02 -0.04 1.46 1.41 1de3A11 LYS 84 HD2 -0.11 -0.05 0.04 -0.04 1.69 1.53 1de3A11 LYS 84 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1de3A11 LYS 84 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.87 1de3A11 LYS 84 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1de3A11 ASP 85 H -0.19 0.03 0.00 -0.55 8.40 7.70 1de3A11 ASP 85 HA -0.10 0.14 0.28 -0.75 4.63 4.19 1de3A11 ASP 85 HB2 -0.15 -0.21 -0.03 -0.04 2.71 2.29 1de3A11 ASP 85 HB3 -0.07 0.22 0.05 -0.04 2.70 2.85 1de3A11 GLY 86 H -0.48 -0.08 -0.86 -0.55 8.43 6.47 1de3A11 GLY 86 HA2 -0.98 0.17 0.08 -0.51 4.01 2.77 1de3A11 GLY 86 HA3 -0.46 0.16 0.67 -0.51 4.01 3.87 1de3A11 ASN 87 H -0.34 -0.02 -0.17 -0.55 8.53 7.45 1de3A11 ASN 87 HA -0.11 0.21 0.65 -0.75 4.76 4.76 1de3A11 ASN 87 HB2 0.09 0.14 -0.10 -0.04 2.88 2.96 1de3A11 ASN 87 HB3 -0.14 0.12 -0.27 -0.04 2.79 2.46 1de3A11 ASN 87 HD21 -0.10 0.26 -0.13 -0.04 7.03 7.02 1de3A11 ASN 87 HD22 -0.27 -0.16 -0.25 -0.04 7.74 7.02 1de3A11 GLY 88 H -0.04 0.24 0.02 -0.55 8.43 8.11 1de3A11 GLY 88 HA2 -0.04 0.03 0.37 -0.51 4.01 3.87 1de3A11 GLY 88 HA3 -0.05 0.05 0.71 -0.51 4.01 4.21 1de3A11 LYS 89 H 0.02 0.16 0.02 -0.55 8.42 8.06 1de3A11 LYS 89 HA 0.04 0.21 0.66 -0.75 4.32 4.48 1de3A11 LYS 89 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1de3A11 LYS 89 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 1de3A11 LYS 89 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 1de3A11 LYS 89 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1de3A11 LYS 89 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1de3A11 LYS 89 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1de3A11 LYS 89 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1de3A11 LYS 89 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1de3A11 THR 90 H 0.05 0.10 -0.05 -0.55 8.28 7.84 1de3A11 THR 90 HA 0.06 0.25 0.83 -0.75 4.39 4.77 1de3A11 THR 90 HB 0.01 0.03 -0.12 -0.04 4.32 4.19 1de3A11 THR 90 HG23 0.02 -0.02 0.05 -0.04 1.22 1.23 1de3A11 ASP 91 H 0.26 0.12 -0.18 -0.55 8.40 8.05 1de3A11 ASP 91 HA 0.15 0.06 0.79 -0.75 4.63 4.88 1de3A11 ASP 91 HB2 0.19 -0.06 0.20 -0.04 2.71 3.00 1de3A11 ASP 91 HB3 0.30 0.15 0.13 -0.04 2.70 3.24 1de3A11 HIS 92 H 0.05 0.14 0.11 -0.55 8.41 8.16 1de3A11 HIS 92 HA 0.13 0.39 0.99 -0.75 4.63 5.39 1de3A11 HIS 92 HB2 0.01 -0.05 0.17 -0.04 3.26 3.35 1de3A11 HIS 92 HB3 0.01 0.02 0.02 -0.04 3.20 3.21 1de3A11 HIS 92 HD2 0.03 0.01 0.11 -0.04 6.97 7.08 1de3A11 HIS 92 HE1 -0.02 0.25 0.12 -0.04 7.75 8.06 1de3A11 TYR 93 H 0.26 0.23 -0.27 -0.55 8.29 7.96 1de3A11 TYR 93 HA 0.04 0.04 0.65 -0.75 4.56 4.53 1de3A11 TYR 93 HB2 0.25 0.02 -0.22 -0.04 3.06 3.07 1de3A11 TYR 93 HB3 -0.02 0.14 -0.34 -0.04 2.98 2.72 1de3A11 TYR 93 HD2 0.22 -0.02 -0.33 -0.04 7.15 6.97 1de3A11 TYR 93 HE2 -0.42 -0.05 -0.27 -0.04 6.85 6.07 1de3A11 LEU 94 H 0.27 0.21 0.03 -0.55 8.37 8.33 1de3A11 LEU 94 HA -0.06 0.11 0.71 -0.75 4.35 4.35 1de3A11 LEU 94 HB2 0.10 0.08 0.14 -0.04 1.64 1.92 1de3A11 LEU 94 HB3 0.12 -0.00 0.02 -0.04 1.64 1.73 1de3A11 LEU 94 HG 0.03 0.01 -0.06 -0.04 1.64 1.57 1de3A11 LEU 94 HD13 0.14 -0.02 0.04 -0.04 0.93 1.05 1de3A11 LEU 94 HD23 -0.12 -0.00 -0.25 -0.04 0.89 0.48 1de3A11 LEU 95 H -0.24 0.43 0.23 -0.55 8.37 8.24 1de3A11 LEU 95 HA 0.12 -0.01 0.82 -0.75 4.35 4.53 1de3A11 LEU 95 HB2 0.00 0.02 -0.13 -0.04 1.64 1.49 1de3A11 LEU 95 HB3 0.35 -0.06 -0.21 -0.04 1.64 1.68 1de3A11 LEU 95 HG -0.52 0.06 -0.16 -0.04 1.64 0.98 1de3A11 LEU 95 HD13 -0.95 0.01 -0.01 -0.04 0.93 -0.06 1de3A11 LEU 95 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 1de3A11 GLU 96 H -0.10 0.55 0.06 -0.55 8.60 8.56 1de3A11 GLU 96 HA -0.14 0.31 0.85 -0.75 4.29 4.56 1de3A11 GLU 96 HB2 -0.41 -0.01 -0.12 -0.04 2.09 1.51 1de3A11 GLU 96 HB3 -0.72 -0.02 -0.18 -0.04 1.99 1.02 1de3A11 GLU 96 HG2 -0.54 0.04 -0.12 -0.04 2.34 1.68 1de3A11 GLU 96 HG3 -0.10 -0.01 -0.01 -0.04 2.34 2.18 1de3A11 PHE 97 H 0.29 0.59 0.18 -0.55 8.34 8.84 1de3A11 PHE 97 HA 0.06 0.10 0.74 -0.75 4.62 4.76 1de3A11 PHE 97 HB2 0.27 0.06 0.00 -0.04 3.15 3.45 1de3A11 PHE 97 HB3 0.18 -0.07 0.05 -0.04 3.06 3.19 1de3A11 PHE 97 HD2 0.00 -0.09 -0.30 -0.04 7.28 6.85 1de3A11 PHE 97 HE2 -0.40 -0.04 -0.12 -0.04 7.38 6.78 1de3A11 PHE 97 HZ 0.34 -0.04 -0.07 -0.04 7.32 7.51 1de3A11 PRO 98 HA -0.33 0.20 0.52 -0.51 4.44 4.32 1de3A11 PRO 98 HB2 -0.25 -0.08 0.19 -0.04 2.28 2.09 1de3A11 PRO 98 HB3 -0.69 0.09 0.15 -0.04 2.02 1.52 1de3A11 PRO 98 HG2 -0.70 0.00 0.09 -0.04 2.03 1.39 1de3A11 PRO 98 HG3 -0.97 0.07 0.07 -0.04 2.03 1.17 1de3A11 PRO 98 HD2 -1.30 0.08 0.15 -0.04 3.68 2.56 1de3A11 PRO 98 HD3 -1.01 0.19 0.20 -0.04 3.65 2.99 1de3A11 THR 99 H -0.04 0.24 0.41 -0.55 8.28 8.35 1de3A11 THR 99 HA 0.50 0.08 0.73 -0.75 4.39 4.95 1de3A11 THR 99 HB 0.24 -0.01 0.07 -0.04 4.32 4.58 1de3A11 THR 99 HG23 -0.10 -0.02 -0.35 -0.04 1.22 0.70 1de3A11 PHE 100 H 0.48 0.18 0.11 -0.55 8.34 8.56 1de3A11 PHE 100 HA 0.12 0.23 0.85 -0.75 4.62 5.07 1de3A11 PHE 100 HB2 -0.22 0.18 0.13 -0.04 3.15 3.20 1de3A11 PHE 100 HB3 -0.35 -0.14 0.04 -0.04 3.06 2.56 1de3A11 PHE 100 HD2 -0.03 -0.02 -0.19 -0.04 7.28 7.01 1de3A11 PHE 100 HE2 -0.20 0.05 -0.07 -0.04 7.38 7.12 1de3A11 PHE 100 HZ -0.65 0.09 -0.12 -0.04 7.32 6.60 1de3A11 PRO 101 HA -0.54 0.05 0.50 -0.51 4.44 3.95 1de3A11 PRO 101 HB2 -0.32 0.08 0.12 -0.04 2.28 2.11 1de3A11 PRO 101 HB3 -1.10 0.10 0.07 -0.04 2.02 1.06 1de3A11 PRO 101 HG2 -0.15 -0.04 0.17 -0.04 2.03 1.96 1de3A11 PRO 101 HG3 -0.27 0.06 0.10 -0.04 2.03 1.89 1de3A11 PRO 101 HD2 -0.10 0.09 0.24 -0.04 3.68 3.88 1de3A11 PRO 101 HD3 -0.24 0.21 0.20 -0.04 3.65 3.77 1de3A11 ASP 102 H -0.05 0.15 0.04 -0.55 8.40 7.99 1de3A11 ASP 102 HA 0.01 0.08 0.31 -0.75 4.63 4.27 1de3A11 ASP 102 HB2 0.12 0.01 0.13 -0.04 2.71 2.92 1de3A11 ASP 102 HB3 0.13 -0.10 -0.06 -0.04 2.70 2.63 1de3A11 GLY 103 H -0.02 0.11 -0.89 -0.55 8.43 7.08 1de3A11 GLY 103 HA2 0.02 0.07 0.18 -0.51 4.01 3.78 1de3A11 GLY 103 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 1de3A11 HIS 104 H -0.07 -0.04 -0.25 -0.55 8.41 7.51 1de3A11 HIS 104 HA 0.01 0.13 0.60 -0.75 4.63 4.62 1de3A11 HIS 104 HB2 -0.01 0.07 -0.07 -0.04 3.26 3.22 1de3A11 HIS 104 HB3 0.02 0.03 -0.07 -0.04 3.20 3.13 1de3A11 HIS 104 HD2 -0.16 0.04 -0.61 -0.04 6.97 6.21 1de3A11 HIS 104 HE1 0.20 0.02 -0.01 -0.04 7.75 7.92 1de3A11 ASP 105 H 0.10 0.18 0.08 -0.55 8.40 8.21 1de3A11 ASP 105 HA 0.25 0.09 0.68 -0.75 4.63 4.90 1de3A11 ASP 105 HB2 0.09 0.04 0.12 -0.04 2.71 2.91 1de3A11 ASP 105 HB3 0.10 -0.06 0.19 -0.04 2.70 2.89 1de3A11 TYR 106 H 0.07 0.34 0.02 -0.55 8.29 8.17 1de3A11 TYR 106 HA -0.12 -0.03 0.37 -0.75 4.56 4.03 1de3A11 TYR 106 HB2 -1.74 0.01 0.05 -0.04 3.06 1.34 1de3A11 TYR 106 HB3 -0.23 0.08 0.06 -0.04 2.98 2.84 1de3A11 TYR 106 HD2 -0.06 -0.03 -0.09 -0.04 7.15 6.92 1de3A11 TYR 106 HE2 0.23 -0.02 -0.13 -0.04 6.85 6.89 1de3A11 LYS 107 H -0.48 0.12 0.10 -0.55 8.42 7.61 1de3A11 LYS 107 HA -0.43 0.09 0.51 -0.75 4.32 3.73 1de3A11 LYS 107 HB2 -0.28 0.01 0.18 -0.04 1.87 1.74 1de3A11 LYS 107 HB3 -0.24 0.03 0.14 -0.04 1.79 1.69 1de3A11 LYS 107 HG2 -0.54 0.06 0.16 -0.04 1.46 1.10 1de3A11 LYS 107 HG3 -0.14 -0.01 0.12 -0.04 1.46 1.38 1de3A11 LYS 107 HD2 -0.14 0.01 0.09 -0.04 1.69 1.62 1de3A11 LYS 107 HD3 0.04 0.03 0.07 -0.04 1.68 1.78 1de3A11 LYS 107 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1de3A11 LYS 107 HE3 -0.07 0.04 0.01 -0.04 2.99 2.93 1de3A11 PHE 108 H -0.44 0.85 0.26 -0.55 8.34 8.46 1de3A11 PHE 108 HA -0.03 0.16 0.58 -0.75 4.62 4.58 1de3A11 PHE 108 HB2 0.37 -0.02 -0.05 -0.04 3.15 3.40 1de3A11 PHE 108 HB3 0.28 0.04 -0.07 -0.04 3.06 3.27 1de3A11 PHE 108 HD2 0.37 0.11 -0.18 -0.04 7.28 7.53 1de3A11 PHE 108 HE2 0.15 -0.01 -0.01 -0.04 7.38 7.47 1de3A11 PHE 108 HZ 0.10 0.16 0.12 -0.04 7.32 7.66 1de3A11 ASP 109 H -0.96 0.16 0.02 -0.55 8.40 7.07 1de3A11 ASP 109 HA -0.05 -0.04 0.84 -0.75 4.63 4.63 1de3A11 ASP 109 HB2 -0.15 -0.00 0.19 -0.04 2.71 2.71 1de3A11 ASP 109 HB3 -0.47 0.12 0.15 -0.04 2.70 2.46 1de3A11 SER 110 H -0.24 0.18 -0.54 -0.55 8.46 7.31 1de3A11 SER 110 HA -0.09 0.07 0.52 -0.75 4.49 4.23 1de3A11 SER 110 HB2 -0.19 -0.16 0.03 -0.04 3.95 3.60 1de3A11 SER 110 HB3 -0.14 0.14 0.19 -0.04 3.93 4.08 1de3A11 LYS 111 H -0.04 0.20 0.10 -0.55 8.42 8.14 1de3A11 LYS 111 HA -0.01 0.21 0.19 -0.75 4.32 3.96 1de3A11 LYS 111 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1de3A11 LYS 111 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.75 1de3A11 LYS 111 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 1de3A11 LYS 111 HG3 0.00 0.27 0.13 -0.04 1.46 1.81 1de3A11 LYS 111 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1de3A11 LYS 111 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1de3A11 LYS 111 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1de3A11 LYS 111 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1de3A11 LYS 112 H -0.02 0.13 -0.04 -0.55 8.42 7.94 1de3A11 LYS 112 HA -0.00 0.06 0.59 -0.75 4.32 4.21 1de3A11 LYS 112 HB2 -0.00 0.01 -0.17 -0.04 1.87 1.66 1de3A11 LYS 112 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1de3A11 LYS 112 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1de3A11 LYS 112 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1de3A11 LYS 112 HD2 0.01 0.22 0.07 -0.04 1.69 1.94 1de3A11 LYS 112 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1de3A11 LYS 112 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1de3A11 LYS 112 HE3 0.01 -0.08 0.06 -0.04 2.99 2.94 1de3A11 PRO 113 HA 0.00 0.10 0.28 -0.51 4.44 4.31 1de3A11 PRO 113 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 1de3A11 PRO 113 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1de3A11 PRO 113 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 1de3A11 PRO 113 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1de3A11 PRO 113 HD2 -0.02 0.09 0.37 -0.04 3.68 4.07 1de3A11 PRO 113 HD3 -0.01 0.08 0.02 -0.04 3.65 3.70 1de3A11 LYS 114 H 0.03 0.15 -0.07 -0.55 8.42 7.98 1de3A11 LYS 114 HA 0.03 0.07 0.61 -0.75 4.32 4.27 1de3A11 LYS 114 HB2 0.03 0.41 -0.19 -0.04 1.87 2.07 1de3A11 LYS 114 HB3 0.06 -0.13 0.11 -0.04 1.79 1.79 1de3A11 LYS 114 HG2 0.27 0.13 -0.05 -0.04 1.46 1.77 1de3A11 LYS 114 HG3 0.12 0.05 0.16 -0.04 1.46 1.75 1de3A11 LYS 114 HD2 0.04 0.02 0.11 -0.04 1.69 1.82 1de3A11 LYS 114 HD3 0.08 -0.12 0.02 -0.04 1.68 1.63 1de3A11 LYS 114 HE2 0.36 0.12 -0.03 -0.04 2.99 3.41 1de3A11 LYS 114 HE3 0.15 0.07 0.11 -0.04 2.99 3.28 1de3A11 GLU 115 H 0.13 0.10 0.09 -0.55 8.60 8.37 1de3A11 GLU 115 HA 0.12 -0.00 0.65 -0.75 4.29 4.30 1de3A11 GLU 115 HB2 0.12 -0.06 0.12 -0.04 2.09 2.24 1de3A11 GLU 115 HB3 0.36 -0.01 0.06 -0.04 1.99 2.36 1de3A11 GLU 115 HG2 0.19 0.29 -0.01 -0.04 2.34 2.77 1de3A11 GLU 115 HG3 0.12 -0.08 0.12 -0.04 2.34 2.45 1de3A11 ASN 116 H 0.11 -0.00 0.16 -0.55 8.53 8.26 1de3A11 ASN 116 HA 0.09 0.09 0.43 -0.75 4.76 4.61 1de3A11 ASN 116 HB2 0.05 -0.09 0.19 -0.04 2.88 2.99 1de3A11 ASN 116 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1de3A11 ASN 116 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 1de3A11 ASN 116 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 1de3A11 PRO 117 HA -0.51 0.08 0.48 -0.51 4.44 3.97 1de3A11 PRO 117 HB2 -0.31 -0.01 0.18 -0.04 2.28 2.09 1de3A11 PRO 117 HB3 -0.17 0.04 0.14 -0.04 2.02 2.00 1de3A11 PRO 117 HG2 -0.06 0.05 -0.03 -0.04 2.03 1.96 1de3A11 PRO 117 HG3 0.16 0.04 0.07 -0.04 2.03 2.26 1de3A11 PRO 117 HD2 0.03 0.02 0.20 -0.04 3.68 3.88 1de3A11 PRO 117 HD3 0.14 0.21 0.17 -0.04 3.65 4.13 1de3A11 GLY 118 H -0.39 0.11 0.12 -0.55 8.43 7.72 1de3A11 GLY 118 HA2 -0.49 0.13 0.69 -0.51 4.01 3.83 1de3A11 GLY 118 HA3 -0.88 0.10 0.27 -0.51 4.01 2.99 1de3A11 PRO 119 HA 0.02 0.11 0.65 -0.51 4.44 4.72 1de3A11 PRO 119 HB2 0.03 -0.09 0.08 -0.04 2.28 2.25 1de3A11 PRO 119 HB3 -0.01 0.29 0.34 -0.04 2.02 2.59 1de3A11 PRO 119 HG2 0.02 -0.08 0.14 -0.04 2.03 2.07 1de3A11 PRO 119 HG3 -0.02 0.07 0.14 -0.04 2.03 2.17 1de3A11 PRO 119 HD2 -0.19 0.06 0.28 -0.04 3.68 3.79 1de3A11 PRO 119 HD3 -0.15 0.17 0.20 -0.04 3.65 3.83 1de3A11 ALA 120 H -0.13 0.10 0.02 -0.55 8.40 7.84 1de3A11 ALA 120 HA -0.25 0.23 0.81 -0.75 4.34 4.38 1de3A11 ALA 120 HB3 -0.81 -0.02 -0.09 -0.04 1.41 0.45 1de3A11 ARG 121 H -0.27 0.79 0.30 -0.55 8.46 8.73 1de3A11 ARG 121 HA -0.16 -0.02 0.88 -0.75 4.34 4.29 1de3A11 ARG 121 HB2 -0.29 0.02 0.04 -0.04 1.90 1.62 1de3A11 ARG 121 HB3 -0.21 -0.02 -0.22 -0.04 1.80 1.31 1de3A11 ARG 121 HG2 -0.24 -0.02 -0.18 -0.04 1.67 1.19 1de3A11 ARG 121 HG3 -0.18 0.10 -0.43 -0.04 1.67 1.11 1de3A11 ARG 121 HD2 -0.13 0.06 -0.39 -0.04 3.22 2.72 1de3A11 ARG 121 HD3 -0.22 -0.01 -0.16 -0.04 3.22 2.78 1de3A11 VAL 122 H 0.04 0.47 0.27 -0.55 8.24 8.48 1de3A11 VAL 122 HA -0.13 0.15 0.99 -0.75 4.13 4.39 1de3A11 VAL 122 HB 0.03 -0.10 0.10 -0.04 2.12 2.11 1de3A11 VAL 122 HG13 0.21 0.04 0.06 -0.04 0.97 1.25 1de3A11 VAL 122 HG23 0.10 0.02 -0.12 -0.04 0.95 0.90 1de3A11 ILE 123 H -0.23 0.57 0.33 -0.55 8.25 8.37 1de3A11 ILE 123 HA -0.13 0.42 1.01 -0.75 4.18 4.73 1de3A11 ILE 123 HB -0.22 -0.12 -0.02 -0.04 1.89 1.49 1de3A11 ILE 123 HG12 0.09 -0.03 -0.13 -0.04 1.49 1.37 1de3A11 ILE 123 HG13 -0.16 0.14 -0.11 -0.04 1.21 1.04 1de3A11 ILE 123 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.69 1de3A11 ILE 123 HD13 -0.33 -0.01 -0.52 -0.04 0.88 -0.02 1de3A11 TYR 124 H -0.35 0.55 0.20 -0.55 8.29 8.14 1de3A11 TYR 124 HA -0.23 0.08 0.47 -0.75 4.56 4.12 1de3A11 TYR 124 HB2 -0.02 -0.05 -0.39 -0.04 3.06 2.57 1de3A11 TYR 124 HB3 -0.09 -0.02 -0.23 -0.04 2.98 2.61 1de3A11 TYR 124 HD2 -0.02 -0.06 -0.50 -0.04 7.15 6.53 1de3A11 TYR 124 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 1de3A11 THR 125 H -0.03 0.22 -0.05 -0.55 8.28 7.88 1de3A11 THR 125 HA -0.08 0.24 0.49 -0.75 4.39 4.28 1de3A11 THR 125 HB 0.01 0.02 0.04 -0.04 4.32 4.36 1de3A11 THR 125 HG23 -0.02 0.05 -0.11 -0.04 1.22 1.09 1de3A11 TYR 126 H 0.01 0.30 0.06 -0.55 8.29 8.11 1de3A11 TYR 126 HA -0.04 -0.00 0.31 -0.75 4.56 4.08 1de3A11 TYR 126 HB2 -0.22 0.14 -0.12 -0.04 3.06 2.82 1de3A11 TYR 126 HB3 -0.56 0.14 -0.22 -0.04 2.98 2.30 1de3A11 TYR 126 HD2 -0.10 -0.05 -0.06 -0.04 7.15 6.90 1de3A11 TYR 126 HE2 0.15 -0.04 0.00 -0.04 6.85 6.92 1de3A11 PRO 127 HA -0.23 0.14 0.25 -0.51 4.44 4.09 1de3A11 PRO 127 HB2 -0.17 0.05 0.08 -0.04 2.28 2.20 1de3A11 PRO 127 HB3 -0.48 0.08 0.11 -0.04 2.02 1.70 1de3A11 PRO 127 HG2 -0.22 -0.00 0.06 -0.04 2.03 1.83 1de3A11 PRO 127 HG3 -0.31 0.06 0.08 -0.04 2.03 1.81 1de3A11 PRO 127 HD2 -0.30 0.08 0.44 -0.04 3.68 3.86 1de3A11 PRO 127 HD3 -0.88 0.19 0.00 -0.04 3.65 2.92 1de3A11 ASN 128 H -0.12 0.18 -0.39 -0.55 8.53 7.65 1de3A11 ASN 128 HA -0.04 0.07 0.14 -0.75 4.76 4.18 1de3A11 ASN 128 HB2 -0.00 -0.17 -0.13 -0.04 2.88 2.53 1de3A11 ASN 128 HB3 -0.01 0.02 -0.07 -0.04 2.79 2.70 1de3A11 ASN 128 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.91 1de3A11 ASN 128 HD22 -0.05 0.05 -0.03 -0.04 7.74 7.66 1de3A11 LYS 129 H 0.07 0.03 -0.90 -0.55 8.42 7.06 1de3A11 LYS 129 HA 0.34 0.31 -0.01 -0.75 4.32 4.20 1de3A11 LYS 129 HB2 0.01 0.18 -0.15 -0.04 1.87 1.87 1de3A11 LYS 129 HB3 0.17 -0.09 0.13 -0.04 1.79 1.96 1de3A11 LYS 129 HG2 0.49 0.04 -0.08 -0.04 1.46 1.86 1de3A11 LYS 129 HG3 0.17 0.03 -0.20 -0.04 1.46 1.42 1de3A11 LYS 129 HD2 0.04 0.01 -0.07 -0.04 1.69 1.62 1de3A11 LYS 129 HD3 -0.06 -0.06 -0.09 -0.04 1.68 1.43 1de3A11 LYS 129 HE2 -0.01 -0.20 -0.46 -0.04 2.99 2.28 1de3A11 LYS 129 HE3 0.35 -0.04 -0.14 -0.04 2.99 3.11 1de3A11 VAL 130 H 0.06 -0.06 -0.50 -0.55 8.24 7.19 1de3A11 VAL 130 HA 0.09 0.12 0.34 -0.75 4.13 3.94 1de3A11 VAL 130 HB 0.01 -0.12 0.06 -0.04 2.12 2.03 1de3A11 VAL 130 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1de3A11 VAL 130 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1de3A11 PHE 131 H 0.21 0.42 0.37 -0.55 8.34 8.78 1de3A11 PHE 131 HA -0.04 0.08 0.52 -0.75 4.62 4.42 1de3A11 PHE 131 HB2 -0.09 0.09 0.17 -0.04 3.15 3.27 1de3A11 PHE 131 HB3 -0.02 -0.06 0.17 -0.04 3.06 3.11 1de3A11 PHE 131 HD2 -0.10 0.02 -0.07 -0.04 7.28 7.09 1de3A11 PHE 131 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 1de3A11 PHE 131 HZ -1.64 -0.08 -0.16 -0.04 7.32 5.39 1de3A11 CYS 132 H -0.60 0.56 0.44 -0.55 8.50 8.36 1de3A11 CYS 132 HA -0.45 0.04 0.68 -0.75 4.58 4.10 1de3A11 CYS 132 HB2 -1.19 -0.02 -0.07 -0.04 2.97 1.65 1de3A11 CYS 132 HB3 -2.37 -0.06 -0.03 -0.04 2.97 0.46 1de3A11 GLY 133 H -1.07 0.42 0.23 -0.55 8.43 7.47 1de3A11 GLY 133 HA2 -2.08 0.04 0.33 -0.51 4.01 1.80 1de3A11 GLY 133 HA3 -0.66 0.08 0.27 -0.51 4.01 3.18 1de3A11 ILE 134 H -0.73 0.30 0.08 -0.55 8.25 7.35 1de3A11 ILE 134 HA -0.28 0.33 0.90 -0.75 4.18 4.37 1de3A11 ILE 134 HB -0.14 -0.07 -0.04 -0.04 1.89 1.59 1de3A11 ILE 134 HG12 -0.20 -0.01 -0.21 -0.04 1.49 1.03 1de3A11 ILE 134 HG13 -0.27 0.16 -0.03 -0.04 1.21 1.04 1de3A11 ILE 134 HG23 -0.34 0.00 -0.29 -0.04 0.93 0.26 1de3A11 ILE 134 HD13 -0.52 -0.04 -0.26 -0.04 0.88 0.02 1de3A11 ILE 135 H -0.18 0.74 0.29 -0.55 8.25 8.55 1de3A11 ILE 135 HA -0.04 0.19 0.87 -0.75 4.18 4.45 1de3A11 ILE 135 HB -0.10 -0.01 -0.23 -0.04 1.89 1.52 1de3A11 ILE 135 HG12 -0.08 -0.01 -0.11 -0.04 1.49 1.25 1de3A11 ILE 135 HG13 -0.26 0.07 0.14 -0.04 1.21 1.11 1de3A11 ILE 135 HG23 0.08 -0.03 -0.24 -0.04 0.93 0.69 1de3A11 ILE 135 HD13 -0.52 0.00 -0.14 -0.04 0.88 0.18 1de3A11 ALA 136 H -0.09 0.56 0.23 -0.55 8.40 8.54 1de3A11 ALA 136 HA -0.17 0.51 0.83 -0.75 4.34 4.76 1de3A11 ALA 136 HB3 -0.07 -0.03 -0.25 -0.04 1.41 1.03 1de3A11 HIS 137 H 0.10 0.29 0.03 -0.55 8.41 8.28 1de3A11 HIS 137 HA -0.03 0.19 0.26 -0.75 4.63 4.29 1de3A11 HIS 137 HB2 -0.03 -0.06 -0.08 -0.04 3.26 3.05 1de3A11 HIS 137 HB3 -0.02 0.26 -0.33 -0.04 3.20 3.06 1de3A11 HIS 137 HD2 -0.09 0.16 0.17 -0.04 6.97 7.16 1de3A11 HIS 137 HE1 -0.02 -0.06 -0.11 -0.04 7.75 7.52 1de3A11 THR 138 H 0.02 0.42 0.13 -0.55 8.28 8.30 1de3A11 THR 138 HA 0.02 0.10 0.41 -0.75 4.39 4.16 1de3A11 THR 138 HB -0.02 -0.04 0.28 -0.04 4.32 4.50 1de3A11 THR 138 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 1de3A11 LYS 139 H 0.05 0.50 -0.79 -0.55 8.42 7.63 1de3A11 LYS 139 HA -0.02 -0.07 0.62 -0.75 4.32 4.10 1de3A11 LYS 139 HB2 -0.07 0.12 -0.37 -0.04 1.87 1.51 1de3A11 LYS 139 HB3 -0.01 0.17 -0.02 -0.04 1.79 1.90 1de3A11 LYS 139 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1de3A11 LYS 139 HG3 -0.35 -0.00 0.03 -0.04 1.46 1.09 1de3A11 LYS 139 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 1de3A11 LYS 139 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.47 1de3A11 LYS 139 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 1de3A11 LYS 139 HE3 0.12 -0.01 -0.07 -0.04 2.99 2.99 1de3A11 GLU 140 H 0.10 0.27 0.17 -0.55 8.60 8.58 1de3A11 GLU 140 HA 0.07 0.10 0.48 -0.75 4.29 4.18 1de3A11 GLU 140 HB2 0.14 0.02 -0.34 -0.04 2.09 1.86 1de3A11 GLU 140 HB3 0.03 0.02 0.22 -0.04 1.99 2.22 1de3A11 GLU 140 HG2 0.08 0.12 0.22 -0.04 2.34 2.72 1de3A11 GLU 140 HG3 0.09 -0.15 -0.02 -0.04 2.34 2.22 1de3A11 ASN 141 H -0.02 0.37 0.41 -0.55 8.53 8.74 1de3A11 ASN 141 HA -0.16 0.08 0.68 -0.75 4.76 4.60 1de3A11 ASN 141 HB2 -0.10 -0.03 -0.01 -0.04 2.88 2.70 1de3A11 ASN 141 HB3 -0.19 0.05 0.09 -0.04 2.79 2.70 1de3A11 ASN 141 HD21 -0.13 0.07 -0.32 -0.04 7.03 6.61 1de3A11 ASN 141 HD22 -0.10 -0.03 -0.10 -0.04 7.74 7.47 1de3A11 GLN 142 H -0.04 0.44 0.06 -0.55 8.47 8.37 1de3A11 GLN 142 HA -0.19 0.13 0.59 -0.75 4.36 4.14 1de3A11 GLN 142 HB2 -0.07 -0.02 -0.18 -0.04 2.15 1.84 1de3A11 GLN 142 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1de3A11 GLN 142 HG2 -0.00 -0.12 0.11 -0.04 2.40 2.35 1de3A11 GLN 142 HG3 -0.06 0.10 0.16 -0.04 2.39 2.55 1de3A11 GLN 142 HE21 -0.05 0.08 -0.01 -0.04 6.97 6.95 1de3A11 GLN 142 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1de3A11 GLY 143 H 0.08 0.10 0.05 -0.55 8.43 8.11 1de3A11 GLY 143 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 1de3A11 GLY 143 HA3 0.03 0.14 0.45 -0.51 4.01 4.12 1de3A11 GLU 144 H 0.01 0.08 0.09 -0.55 8.60 8.23 1de3A11 GLU 144 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 1de3A11 GLU 144 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.13 1de3A11 GLU 144 HB3 -0.03 0.05 -0.06 -0.04 1.99 1.91 1de3A11 GLU 144 HG2 -0.04 0.07 -0.00 -0.04 2.34 2.32 1de3A11 GLU 144 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.33 1de3A11 LEU 145 H -0.08 0.06 0.12 -0.55 8.37 7.93 1de3A11 LEU 145 HA -0.19 0.20 0.43 -0.75 4.35 4.03 1de3A11 LEU 145 HB2 -0.09 -0.05 0.01 -0.04 1.64 1.47 1de3A11 LEU 145 HB3 -0.24 -0.02 -0.23 -0.04 1.64 1.10 1de3A11 LEU 145 HG -0.61 0.09 -0.16 -0.04 1.64 0.92 1de3A11 LEU 145 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 1de3A11 LEU 145 HD23 -0.64 0.00 -0.19 -0.04 0.89 0.02 1de3A11 LYS 146 H -0.07 0.69 0.32 -0.55 8.42 8.80 1de3A11 LYS 146 HA -0.04 0.12 0.86 -0.75 4.32 4.51 1de3A11 LYS 146 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1de3A11 LYS 146 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1de3A11 LYS 146 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 1de3A11 LYS 146 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.41 1de3A11 LYS 146 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1de3A11 LYS 146 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1de3A11 LYS 146 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 1de3A11 LYS 146 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 1de3A11 LEU 147 H -0.03 0.15 0.10 -0.55 8.37 8.04 1de3A11 LEU 147 HA 0.06 0.03 0.65 -0.75 4.35 4.34 1de3A11 LEU 147 HB2 -0.12 -0.04 0.12 -0.04 1.64 1.56 1de3A11 LEU 147 HB3 -0.03 -0.05 0.22 -0.04 1.64 1.75 1de3A11 LEU 147 HG 0.21 0.31 -0.05 -0.04 1.64 2.07 1de3A11 LEU 147 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.03 1de3A11 LEU 147 HD23 -0.02 0.05 0.09 -0.04 0.89 0.96 1de3A11 CYS 148 H 0.16 0.42 0.45 -0.55 8.50 8.99 1de3A11 CYS 148 HA 0.13 0.05 0.56 -0.75 4.58 4.57 1de3A11 CYS 148 HB2 0.56 -0.06 -0.07 -0.04 2.97 3.35 1de3A11 CYS 148 HB3 0.28 0.07 -0.31 -0.04 2.97 2.97 1de3A11 SER 149 H 0.13 0.57 0.32 -0.55 8.46 8.93 1de3A11 SER 149 HA -0.20 0.14 0.90 -0.75 4.49 4.57 1de3A11 SER 149 HB2 -0.15 -0.02 0.10 -0.04 3.95 3.83 1de3A11 SER 149 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.82 1de3A11 HIS 150 H -0.60 0.12 0.08 -0.55 8.41 7.47 1de3A11 HIS 150 HA -0.27 0.55 0.85 -0.75 4.63 5.01 1de3A11 HIS 150 HB2 -0.46 -0.17 -0.11 -0.04 3.26 2.48 1de3A11 HIS 150 HB3 -1.42 -0.01 -0.40 -0.04 3.20 1.32 1de3A11 HIS 150 HD2 -2.48 0.04 -0.07 -0.04 6.97 4.42 1de3A11 HIS 150 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68