============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 -4.319 4.399 -44.836 -99.200 -91.000 TYR 5 0.840 -14.821 3.741 -48.752 -99.200 -91.000 PHE 12 1.000 -23.939 4.798 -42.066 -99.200 -91.000 PHE 14 1.000 -16.987 -0.484 -34.650 -99.200 -91.000 TYR 15 0.840 -25.075 6.927 -34.898 -99.200 -91.000 TYR 25 0.840 -29.589 -5.917 -25.414 -99.200 -91.000 TYR 28 0.840 -37.001 -9.333 -26.893 -99.200 -91.000 TYR 32 0.840 -36.354 -8.361 -17.095 -99.200 -91.000 TYR 36 0.840 -27.679 -1.021 -24.377 -99.200 -91.000 TYR 39 0.840 -29.548 -6.593 -20.200 -99.200 -91.000 PHE 59 1.000 -15.278 1.588 -20.417 -99.200 -91.000 TYR 75 0.840 -34.878 -5.179 -11.536 -99.200 -91.000 PHE 94 1.000 -26.040 -9.148 -29.252 -99.200 -91.000 PHE 97 1.000 -28.937 -6.994 -34.741 -99.200 -91.000 PHE 114 1.000 -12.566 -1.583 -32.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hseA1 GLY 3 HA2 0.05 0.08 0.17 -0.51 4.01 3.80 3hseA1 GLY 3 HA3 0.06 -0.04 0.26 -0.51 4.01 3.78 3hseA1 SER 4 H 0.04 0.19 0.13 -0.55 8.46 8.27 3hseA1 SER 4 HA 0.09 0.09 0.46 -0.75 4.49 4.38 3hseA1 SER 4 HB2 -0.05 0.05 0.07 -0.04 3.95 3.98 3hseA1 SER 4 HB3 -0.03 0.04 0.15 -0.04 3.93 4.05 3hseA1 HIS 5 H 0.11 0.15 -0.05 -0.55 8.41 8.07 3hseA1 HIS 5 HA 0.06 0.09 0.45 -0.75 4.63 4.47 3hseA1 HIS 5 HB2 0.04 0.02 0.06 -0.04 3.26 3.34 3hseA1 HIS 5 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 3hseA1 HIS 5 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 3hseA1 HIS 5 HE1 0.02 0.02 0.02 -0.04 7.75 7.76 3hseA1 MET 6 H 0.14 0.13 -0.42 -0.55 8.47 7.78 3hseA1 MET 6 HA 0.08 0.03 0.38 -0.75 4.52 4.26 3hseA1 MET 6 HB2 0.09 0.07 0.08 -0.04 2.15 2.35 3hseA1 MET 6 HB3 0.09 0.13 0.05 -0.04 2.03 2.26 3hseA1 MET 6 HG2 0.05 -0.01 -0.01 -0.04 2.63 2.62 3hseA1 MET 6 HG3 0.05 -0.05 0.06 -0.04 2.56 2.58 3hseA1 MET 6 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 3hseA1 TYR 7 H 0.18 0.62 -0.02 -0.55 8.29 8.53 3hseA1 TYR 7 HA 0.01 0.01 0.40 -0.75 4.56 4.24 3hseA1 TYR 7 HB2 0.00 0.05 0.09 -0.04 3.06 3.16 3hseA1 TYR 7 HB3 -0.00 0.03 0.22 -0.04 2.98 3.19 3hseA1 TYR 7 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 3hseA1 TYR 7 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 3hseA1 LEU 8 H 0.09 0.69 -0.02 -0.55 8.37 8.58 3hseA1 LEU 8 HA -0.16 0.01 0.42 -0.75 4.35 3.87 3hseA1 LEU 8 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 3hseA1 LEU 8 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 3hseA1 LEU 8 HG 0.12 0.07 0.10 -0.04 1.64 1.90 3hseA1 LEU 8 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3hseA1 LEU 8 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 3hseA1 SER 9 H 0.03 0.48 -0.23 -0.55 8.46 8.20 3hseA1 SER 9 HA 0.07 0.01 0.39 -0.75 4.49 4.21 3hseA1 SER 9 HB2 0.04 0.07 0.14 -0.04 3.95 4.16 3hseA1 SER 9 HB3 0.06 -0.04 0.03 -0.04 3.93 3.93 3hseA1 LYS 10 H -0.03 0.57 -0.08 -0.55 8.42 8.32 3hseA1 LYS 10 HA 0.00 -0.02 0.41 -0.75 4.32 3.96 3hseA1 LYS 10 HB2 -0.05 0.25 0.23 -0.04 1.87 2.27 3hseA1 LYS 10 HB3 -0.19 0.08 0.22 -0.04 1.79 1.86 3hseA1 LYS 10 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.31 3hseA1 LYS 10 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 3hseA1 LYS 10 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3hseA1 LYS 10 HD3 -0.09 0.01 0.03 -0.04 1.68 1.58 3hseA1 LYS 10 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.85 3hseA1 LYS 10 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 3hseA1 GLN 11 H -0.24 0.57 -0.09 -0.55 8.47 8.16 3hseA1 GLN 11 HA -0.03 -0.06 0.34 -0.75 4.36 3.86 3hseA1 GLN 11 HB2 -0.17 0.17 0.20 -0.04 2.15 2.30 3hseA1 GLN 11 HB3 -0.08 -0.05 -0.02 -0.04 2.02 1.82 3hseA1 GLN 11 HG2 -0.83 0.22 0.10 -0.04 2.40 1.85 3hseA1 GLN 11 HG3 -0.48 -0.05 -0.00 -0.04 2.39 1.81 3hseA1 GLN 11 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 3hseA1 GLN 11 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 3hseA1 LEU 12 H 0.02 0.70 -0.02 -0.55 8.37 8.53 3hseA1 LEU 12 HA 0.00 -0.02 0.46 -0.75 4.35 4.03 3hseA1 LEU 12 HB2 0.15 0.09 0.20 -0.04 1.64 2.05 3hseA1 LEU 12 HB3 0.37 -0.02 -0.04 -0.04 1.64 1.91 3hseA1 LEU 12 HG 0.10 0.02 0.03 -0.04 1.64 1.75 3hseA1 LEU 12 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.15 3hseA1 LEU 12 HD23 0.10 -0.01 0.01 -0.04 0.89 0.94 3hseA1 CYS 13 H 0.12 0.83 -0.03 -0.55 8.50 8.87 3hseA1 CYS 13 HA 0.18 -0.02 0.45 -0.75 4.58 4.44 3hseA1 CYS 13 HB2 0.09 0.00 0.14 -0.04 2.97 3.15 3hseA1 CYS 13 HB3 0.10 0.24 0.34 -0.04 2.97 3.60 3hseA1 PHE 14 H 0.22 0.64 0.09 -0.55 8.34 8.74 3hseA1 PHE 14 HA 0.08 -0.03 0.41 -0.75 4.62 4.33 3hseA1 PHE 14 HB2 0.00 0.00 0.11 -0.04 3.15 3.22 3hseA1 PHE 14 HB3 -0.01 0.09 0.13 -0.04 3.06 3.23 3hseA1 PHE 14 HD2 0.02 0.01 -0.00 -0.04 7.28 7.27 3hseA1 PHE 14 HE2 0.04 0.00 -0.01 -0.04 7.38 7.37 3hseA1 PHE 14 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 3hseA1 LEU 15 H 0.10 0.68 -0.12 -0.55 8.37 8.49 3hseA1 LEU 15 HA -0.22 -0.04 0.44 -0.75 4.35 3.77 3hseA1 LEU 15 HB2 -0.12 0.17 0.19 -0.04 1.64 1.84 3hseA1 LEU 15 HB3 -0.24 -0.05 -0.00 -0.04 1.64 1.30 3hseA1 LEU 15 HG 0.07 0.02 0.07 -0.04 1.64 1.76 3hseA1 LEU 15 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 3hseA1 LEU 15 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 3hseA1 PHE 16 H 0.10 0.74 -0.06 -0.55 8.34 8.57 3hseA1 PHE 16 HA -0.11 -0.00 0.54 -0.75 4.62 4.29 3hseA1 PHE 16 HB2 -0.04 0.18 0.25 -0.04 3.15 3.50 3hseA1 PHE 16 HB3 -0.08 -0.06 -0.00 -0.04 3.06 2.88 3hseA1 PHE 16 HD2 -0.14 0.06 -0.02 -0.04 7.28 7.15 3hseA1 PHE 16 HE2 -0.26 -0.03 -0.02 -0.04 7.38 7.04 3hseA1 PHE 16 HZ -0.80 -0.01 -0.05 -0.04 7.32 6.42 3hseA1 TYR 17 H 0.20 0.66 -0.01 -0.55 8.29 8.60 3hseA1 TYR 17 HA -0.00 0.01 0.43 -0.75 4.56 4.24 3hseA1 TYR 17 HB2 0.03 0.00 0.11 -0.04 3.06 3.16 3hseA1 TYR 17 HB3 -0.04 0.07 0.24 -0.04 2.98 3.21 3hseA1 TYR 17 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 3hseA1 TYR 17 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3hseA1 VAL 18 H -0.13 0.89 0.15 -0.55 8.24 8.60 3hseA1 VAL 18 HA -0.30 -0.03 0.41 -0.75 4.13 3.46 3hseA1 VAL 18 HB -0.63 0.23 0.15 -0.04 2.12 1.83 3hseA1 VAL 18 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 3hseA1 VAL 18 HG23 -0.59 -0.03 0.05 -0.04 0.95 0.35 3hseA1 SER 19 H -0.17 0.61 -0.32 -0.55 8.46 8.03 3hseA1 SER 19 HA -0.12 -0.01 0.49 -0.75 4.49 4.10 3hseA1 SER 19 HB2 -0.18 -0.09 0.09 -0.04 3.95 3.72 3hseA1 SER 19 HB3 -0.19 0.09 0.19 -0.04 3.93 3.98 3hseA1 SER 20 H -0.11 0.70 -0.00 -0.55 8.46 8.50 3hseA1 SER 20 HA -0.07 0.00 0.51 -0.75 4.49 4.18 3hseA1 SER 20 HB2 -0.04 -0.08 0.17 -0.04 3.95 3.95 3hseA1 SER 20 HB3 -0.02 0.09 0.18 -0.04 3.93 4.14 3hseA1 LYS 21 H -0.23 0.37 -0.59 -0.55 8.42 7.42 3hseA1 LYS 21 HA -0.21 0.02 0.54 -0.75 4.32 3.92 3hseA1 LYS 21 HB2 -0.23 0.20 0.15 -0.04 1.87 1.95 3hseA1 LYS 21 HB3 -0.20 -0.08 0.02 -0.04 1.79 1.49 3hseA1 LYS 21 HG2 -0.70 0.19 0.01 -0.04 1.46 0.92 3hseA1 LYS 21 HG3 -0.80 -0.08 -0.11 -0.04 1.46 0.43 3hseA1 LYS 21 HD2 -0.92 -0.04 -0.05 -0.04 1.69 0.64 3hseA1 LYS 21 HD3 -0.25 -0.03 -0.01 -0.04 1.68 1.35 3hseA1 LYS 21 HE2 -0.22 -0.02 0.03 -0.04 2.99 2.73 3hseA1 LYS 21 HE3 -0.34 0.02 -0.06 -0.04 2.99 2.58 3hseA1 GLU 22 H -0.08 0.43 0.03 -0.55 8.60 8.44 3hseA1 GLU 22 HA -0.02 0.03 0.49 -0.75 4.29 4.04 3hseA1 GLU 22 HB2 0.13 0.12 0.23 -0.04 2.09 2.53 3hseA1 GLU 22 HB3 0.29 -0.01 0.02 -0.04 1.99 2.25 3hseA1 GLU 22 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 3hseA1 GLU 22 HG3 -0.02 0.05 0.09 -0.04 2.34 2.41 3hseA1 ILE 23 H 0.01 0.48 -0.14 -0.55 8.25 8.05 3hseA1 ILE 23 HA 0.17 0.07 0.39 -0.75 4.18 4.05 3hseA1 ILE 23 HB -0.04 0.04 0.16 -0.04 1.89 2.01 3hseA1 ILE 23 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 3hseA1 ILE 23 HG13 -0.15 0.04 0.03 -0.04 1.21 1.09 3hseA1 ILE 23 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.78 3hseA1 ILE 23 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 3hseA1 ILE 24 H -0.19 0.55 -0.09 -0.55 8.25 7.97 3hseA1 ILE 24 HA -0.59 -0.03 0.37 -0.75 4.18 3.17 3hseA1 ILE 24 HB -0.24 0.08 0.14 -0.04 1.89 1.83 3hseA1 ILE 24 HG12 -1.14 -0.10 0.08 -0.04 1.49 0.29 3hseA1 ILE 24 HG13 -0.33 0.41 0.29 -0.04 1.21 1.54 3hseA1 ILE 24 HG23 -0.44 -0.04 -0.00 -0.04 0.93 0.41 3hseA1 ILE 24 HD13 -0.13 -0.04 0.04 -0.04 0.88 0.72 3hseA1 LYS 25 H -0.11 0.53 -0.34 -0.55 8.42 7.95 3hseA1 LYS 25 HA -0.06 -0.05 0.39 -0.75 4.32 3.85 3hseA1 LYS 25 HB2 -0.07 0.04 0.16 -0.04 1.87 1.96 3hseA1 LYS 25 HB3 -0.06 0.20 0.16 -0.04 1.79 2.04 3hseA1 LYS 25 HG2 -0.07 0.01 -0.21 -0.04 1.46 1.15 3hseA1 LYS 25 HG3 -0.05 -0.08 0.07 -0.04 1.46 1.36 3hseA1 LYS 25 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 3hseA1 LYS 25 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 3hseA1 LYS 25 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 3hseA1 LYS 25 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 3hseA1 LYS 26 H -0.06 0.48 -0.33 -0.55 8.42 7.96 3hseA1 LYS 26 HA -0.07 0.04 0.60 -0.75 4.32 4.14 3hseA1 LYS 26 HB2 -0.16 0.11 0.14 -0.04 1.87 1.92 3hseA1 LYS 26 HB3 -0.13 -0.07 0.06 -0.04 1.79 1.60 3hseA1 LYS 26 HG2 -0.17 -0.08 0.04 -0.04 1.46 1.22 3hseA1 LYS 26 HG3 -0.14 0.28 0.10 -0.04 1.46 1.67 3hseA1 LYS 26 HD2 -0.31 -0.01 -0.02 -0.04 1.69 1.31 3hseA1 LYS 26 HD3 -0.34 -0.01 0.06 -0.04 1.68 1.35 3hseA1 LYS 26 HE2 -0.79 -0.02 -0.10 -0.04 2.99 2.03 3hseA1 LYS 26 HE3 -1.16 0.02 -0.13 -0.04 2.99 1.68 3hseA1 TYR 27 H 0.05 0.45 -0.02 -0.55 8.29 8.23 3hseA1 TYR 27 HA -0.04 0.04 0.45 -0.75 4.56 4.25 3hseA1 TYR 27 HB2 -0.14 0.08 0.15 -0.04 3.06 3.11 3hseA1 TYR 27 HB3 0.01 -0.07 -0.07 -0.04 2.98 2.81 3hseA1 TYR 27 HD2 -0.35 0.06 -0.11 -0.04 7.15 6.70 3hseA1 TYR 27 HE2 -0.23 -0.01 -0.10 -0.04 6.85 6.47 3hseA1 THR 28 H 0.04 0.60 -0.20 -0.55 8.28 8.16 3hseA1 THR 28 HA 0.06 -0.07 0.33 -0.75 4.39 3.96 3hseA1 THR 28 HB -0.02 0.29 0.15 -0.04 4.32 4.71 3hseA1 THR 28 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 3hseA1 ASN 29 H -0.02 0.29 -0.29 -0.55 8.53 7.95 3hseA1 ASN 29 HA -0.06 0.03 0.39 -0.75 4.76 4.35 3hseA1 ASN 29 HB2 -0.18 0.07 0.22 -0.04 2.88 2.95 3hseA1 ASN 29 HB3 -0.26 -0.03 0.04 -0.04 2.79 2.51 3hseA1 ASN 29 HD21 -0.09 -0.04 0.04 -0.04 7.03 6.90 3hseA1 ASN 29 HD22 -0.10 0.03 0.18 -0.04 7.74 7.81 3hseA1 TYR 30 H -0.01 0.33 0.03 -0.55 8.29 8.09 3hseA1 TYR 30 HA -0.01 -0.01 0.35 -0.75 4.56 4.13 3hseA1 TYR 30 HB2 -0.12 0.09 0.15 -0.04 3.06 3.14 3hseA1 TYR 30 HB3 -0.03 -0.04 0.01 -0.04 2.98 2.88 3hseA1 TYR 30 HD2 -0.10 0.11 0.07 -0.04 7.15 7.19 3hseA1 TYR 30 HE2 -0.09 0.01 -0.02 -0.04 6.85 6.71 3hseA1 LEU 31 H 0.12 0.65 -0.44 -0.55 8.37 8.15 3hseA1 LEU 31 HA 0.25 -0.04 0.47 -0.75 4.35 4.28 3hseA1 LEU 31 HB2 0.10 0.13 -0.04 -0.04 1.64 1.79 3hseA1 LEU 31 HB3 0.12 -0.05 -0.18 -0.04 1.64 1.48 3hseA1 LEU 31 HG 0.08 0.22 -0.06 -0.04 1.64 1.84 3hseA1 LEU 31 HD13 0.08 -0.04 -0.47 -0.04 0.93 0.46 3hseA1 LEU 31 HD23 -0.26 -0.03 -0.11 -0.04 0.89 0.45 3hseA1 LYS 32 H 0.06 0.59 -0.14 -0.55 8.42 8.39 3hseA1 LYS 32 HA 0.07 0.04 0.38 -0.75 4.32 4.05 3hseA1 LYS 32 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 3hseA1 LYS 32 HB3 0.00 -0.10 0.06 -0.04 1.79 1.71 3hseA1 LYS 32 HG2 0.02 -0.08 0.11 -0.04 1.46 1.46 3hseA1 LYS 32 HG3 0.01 0.36 0.28 -0.04 1.46 2.07 3hseA1 LYS 32 HD2 -0.03 -0.02 0.07 -0.04 1.69 1.67 3hseA1 LYS 32 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 3hseA1 LYS 32 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 3hseA1 LYS 32 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3hseA1 GLU 33 H 0.06 0.24 -0.53 -0.55 8.60 7.82 3hseA1 GLU 33 HA -0.09 -0.05 0.36 -0.75 4.29 3.75 3hseA1 GLU 33 HB2 -0.54 -0.02 0.06 -0.04 2.09 1.55 3hseA1 GLU 33 HB3 -0.31 -0.09 0.04 -0.04 1.99 1.59 3hseA1 GLU 33 HG2 -0.03 -0.09 0.04 -0.04 2.34 2.21 3hseA1 GLU 33 HG3 0.08 0.51 0.16 -0.04 2.34 3.04 3hseA1 TYR 34 H 0.24 0.29 -0.05 -0.55 8.29 8.21 3hseA1 TYR 34 HA 0.19 0.06 0.60 -0.75 4.56 4.66 3hseA1 TYR 34 HB2 0.05 -0.02 0.01 -0.04 3.06 3.06 3hseA1 TYR 34 HB3 0.12 -0.06 0.06 -0.04 2.98 3.06 3hseA1 TYR 34 HD2 0.14 0.07 0.04 -0.04 7.15 7.36 3hseA1 TYR 34 HE2 0.09 0.02 -0.04 -0.04 6.85 6.88 3hseA1 ASP 35 H 0.43 0.11 0.01 -0.55 8.40 8.40 3hseA1 ASP 35 HA 0.13 0.30 0.79 -0.75 4.63 5.10 3hseA1 ASP 35 HB2 0.12 0.02 0.06 -0.04 2.71 2.87 3hseA1 ASP 35 HB3 0.18 -0.04 0.17 -0.04 2.70 2.97 3hseA1 LEU 36 H 0.19 0.52 -0.76 -0.55 8.37 7.77 3hseA1 LEU 36 HA 0.09 0.14 0.86 -0.75 4.35 4.68 3hseA1 LEU 36 HB2 0.09 0.08 -0.10 -0.04 1.64 1.68 3hseA1 LEU 36 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 3hseA1 LEU 36 HG -0.06 -0.10 -0.30 -0.04 1.64 1.13 3hseA1 LEU 36 HD13 -0.39 0.01 -0.10 -0.04 0.93 0.40 3hseA1 LEU 36 HD23 -0.10 0.02 -0.15 -0.04 0.89 0.62 3hseA1 THR 37 H 0.06 0.07 0.13 -0.55 8.28 7.99 3hseA1 THR 37 HA 0.08 0.27 0.69 -0.75 4.39 4.68 3hseA1 THR 37 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 3hseA1 THR 37 HG23 0.06 0.06 -0.06 -0.04 1.22 1.23 3hseA1 TYR 38 H 0.18 0.22 0.10 -0.55 8.29 8.24 3hseA1 TYR 38 HA -0.04 0.15 0.29 -0.75 4.56 4.21 3hseA1 TYR 38 HB2 -0.01 0.10 0.09 -0.04 3.06 3.20 3hseA1 TYR 38 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.02 3hseA1 TYR 38 HD2 -0.23 -0.01 -0.02 -0.04 7.15 6.86 3hseA1 TYR 38 HE2 -0.45 0.04 -0.04 -0.04 6.85 6.37 3hseA1 THR 39 H 0.06 0.12 -0.08 -0.55 8.28 7.83 3hseA1 THR 39 HA -0.30 0.13 0.43 -0.75 4.39 3.89 3hseA1 THR 39 HB -0.04 0.06 -0.05 -0.04 4.32 4.26 3hseA1 THR 39 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 3hseA1 GLY 40 H -0.00 0.01 -0.32 -0.55 8.43 7.58 3hseA1 GLY 40 HA2 -0.03 0.06 0.35 -0.51 4.01 3.87 3hseA1 GLY 40 HA3 -0.00 0.00 0.28 -0.51 4.01 3.78 3hseA1 TYR 41 H 0.01 0.32 -0.67 -0.55 8.29 7.40 3hseA1 TYR 41 HA -0.18 0.05 0.51 -0.75 4.56 4.18 3hseA1 TYR 41 HB2 -0.09 -0.01 -0.03 -0.04 3.06 2.89 3hseA1 TYR 41 HB3 -0.22 0.30 0.18 -0.04 2.98 3.20 3hseA1 TYR 41 HD2 -0.29 0.01 -0.12 -0.04 7.15 6.72 3hseA1 TYR 41 HE2 -0.06 0.00 -0.06 -0.04 6.85 6.68 3hseA1 ILE 42 H -0.24 0.35 0.07 -0.55 8.25 7.88 3hseA1 ILE 42 HA -0.29 0.06 0.45 -0.75 4.18 3.64 3hseA1 ILE 42 HB -0.27 0.01 0.16 -0.04 1.89 1.75 3hseA1 ILE 42 HG12 -0.30 0.03 0.01 -0.04 1.49 1.19 3hseA1 ILE 42 HG13 -0.23 -0.00 0.02 -0.04 1.21 0.95 3hseA1 ILE 42 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.65 3hseA1 ILE 42 HD13 -1.02 -0.03 -0.05 -0.04 0.88 -0.26 3hseA1 VAL 43 H -0.15 0.59 -0.19 -0.55 8.24 7.94 3hseA1 VAL 43 HA -0.08 0.01 0.28 -0.75 4.13 3.58 3hseA1 VAL 43 HB -0.08 0.18 0.08 -0.04 2.12 2.25 3hseA1 VAL 43 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 3hseA1 VAL 43 HG23 -0.05 0.06 -0.05 -0.04 0.95 0.86 3hseA1 LEU 44 H -0.18 0.43 -0.23 -0.55 8.37 7.85 3hseA1 LEU 44 HA -0.12 0.02 0.33 -0.75 4.35 3.83 3hseA1 LEU 44 HB2 -0.33 0.07 0.10 -0.04 1.64 1.44 3hseA1 LEU 44 HB3 -0.20 -0.01 -0.02 -0.04 1.64 1.36 3hseA1 LEU 44 HG -0.18 0.46 0.19 -0.04 1.64 2.07 3hseA1 LEU 44 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.41 3hseA1 LEU 44 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.72 3hseA1 MET 45 H -0.39 0.61 -0.16 -0.55 8.47 7.98 3hseA1 MET 45 HA -0.22 0.01 0.37 -0.75 4.52 3.93 3hseA1 MET 45 HB2 -0.32 0.08 0.15 -0.04 2.15 2.02 3hseA1 MET 45 HB3 -0.20 -0.05 0.03 -0.04 2.03 1.77 3hseA1 MET 45 HG2 -1.12 0.19 0.06 -0.04 2.63 1.72 3hseA1 MET 45 HG3 -0.68 -0.07 -0.04 -0.04 2.56 1.73 3hseA1 MET 45 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 3hseA1 ALA 46 H -0.15 0.56 -0.41 -0.55 8.40 7.86 3hseA1 ALA 46 HA -0.06 0.04 0.59 -0.75 4.34 4.16 3hseA1 ALA 46 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 3hseA1 ILE 47 H -0.08 1.00 0.19 -0.55 8.25 8.81 3hseA1 ILE 47 HA -0.04 -0.09 0.34 -0.75 4.18 3.64 3hseA1 ILE 47 HB -0.06 0.12 0.08 -0.04 1.89 1.99 3hseA1 ILE 47 HG12 -0.05 0.26 -0.00 -0.04 1.49 1.65 3hseA1 ILE 47 HG13 -0.04 -0.05 -0.14 -0.04 1.21 0.94 3hseA1 ILE 47 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3hseA1 ILE 47 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 3hseA1 GLU 48 H -0.07 0.17 -0.98 -0.55 8.60 7.17 3hseA1 GLU 48 HA -0.03 0.11 0.64 -0.75 4.29 4.25 3hseA1 GLU 48 HB2 -0.07 -0.00 -0.04 -0.04 2.09 1.94 3hseA1 GLU 48 HB3 -0.08 0.09 0.03 -0.04 1.99 1.99 3hseA1 GLU 48 HG2 -0.03 0.00 -0.08 -0.04 2.34 2.19 3hseA1 GLU 48 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.18 3hseA1 ASN 49 H -0.05 0.25 -0.04 -0.55 8.53 8.15 3hseA1 ASN 49 HA -0.02 0.02 0.55 -0.75 4.76 4.54 3hseA1 ASN 49 HB2 -0.04 0.14 0.25 -0.04 2.88 3.18 3hseA1 ASN 49 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.80 3hseA1 ASN 49 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.92 3hseA1 ASN 49 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 3hseA1 ASP 50 H -0.03 0.32 -0.33 -0.55 8.40 7.81 3hseA1 ASP 50 HA -0.01 0.12 0.59 -0.75 4.63 4.57 3hseA1 ASP 50 HB2 -0.02 -0.04 -0.08 -0.04 2.71 2.53 3hseA1 ASP 50 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.63 3hseA1 GLU 51 H -0.02 0.08 -0.06 -0.55 8.60 8.05 3hseA1 GLU 51 HA -0.01 0.07 0.26 -0.75 4.29 3.85 3hseA1 GLU 51 HB2 -0.01 0.18 -0.07 -0.04 2.09 2.15 3hseA1 GLU 51 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 3hseA1 GLU 51 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 3hseA1 GLU 51 HG3 -0.02 -0.07 -0.39 -0.04 2.34 1.82 3hseA1 ASN 54 HA -0.01 -0.04 0.26 -0.75 4.76 4.22 3hseA1 ASN 54 HB2 -0.02 0.12 0.09 -0.04 2.88 3.04 3hseA1 ASN 54 HB3 -0.02 -0.05 0.09 -0.04 2.79 2.76 3hseA1 ASN 54 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 3hseA1 ASN 54 HD22 -0.01 0.09 0.03 -0.04 7.74 7.80 3hseA1 ILE 55 H -0.01 0.18 0.12 -0.55 8.25 7.99 3hseA1 ILE 55 HA -0.02 0.14 0.40 -0.75 4.18 3.95 3hseA1 ILE 55 HB -0.01 0.00 0.15 -0.04 1.89 1.99 3hseA1 ILE 55 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 3hseA1 ILE 55 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 3hseA1 ILE 55 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 3hseA1 ILE 55 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 3hseA1 LYS 56 H -0.02 0.15 -0.08 -0.55 8.42 7.92 3hseA1 LYS 56 HA -0.03 0.10 0.68 -0.75 4.32 4.32 3hseA1 LYS 56 HB2 -0.03 0.04 0.03 -0.04 1.87 1.87 3hseA1 LYS 56 HB3 -0.03 0.05 0.09 -0.04 1.79 1.85 3hseA1 LYS 56 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.33 3hseA1 LYS 56 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 3hseA1 LYS 56 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 3hseA1 LYS 56 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 3hseA1 LYS 56 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3hseA1 LYS 56 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3hseA1 LYS 57 H -0.03 0.14 -0.43 -0.55 8.42 7.55 3hseA1 LYS 57 HA -0.05 0.10 0.55 -0.75 4.32 4.17 3hseA1 LYS 57 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.79 3hseA1 LYS 57 HB3 -0.03 0.23 0.08 -0.04 1.79 2.03 3hseA1 LYS 57 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 3hseA1 LYS 57 HG3 -0.04 -0.04 0.09 -0.04 1.46 1.43 3hseA1 LYS 57 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 3hseA1 LYS 57 HD3 -0.02 0.10 -0.03 -0.04 1.68 1.69 3hseA1 LYS 57 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 3hseA1 LYS 57 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3hseA1 LEU 58 H -0.03 0.12 -0.46 -0.55 8.37 7.45 3hseA1 LEU 58 HA -0.03 0.14 0.54 -0.75 4.35 4.25 3hseA1 LEU 58 HB2 -0.02 0.14 -0.00 -0.04 1.64 1.71 3hseA1 LEU 58 HB3 -0.03 0.08 0.20 -0.04 1.64 1.86 3hseA1 LEU 58 HG -0.02 -0.07 -0.32 -0.04 1.64 1.18 3hseA1 LEU 58 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 3hseA1 LEU 58 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 3hseA1 GLY 59 H -0.04 0.47 0.08 -0.55 8.43 8.41 3hseA1 GLY 59 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.86 3hseA1 GLY 59 HA3 -0.04 0.08 0.33 -0.51 4.01 3.86 3hseA1 GLU 60 H -0.10 0.06 -1.33 -0.55 8.60 6.68 3hseA1 GLU 60 HA -0.34 0.10 0.58 -0.75 4.29 3.88 3hseA1 GLU 60 HB2 -0.13 0.14 0.06 -0.04 2.09 2.12 3hseA1 GLU 60 HB3 -0.22 0.01 -0.03 -0.04 1.99 1.72 3hseA1 GLU 60 HG2 -0.14 -0.06 -0.05 -0.04 2.34 2.05 3hseA1 GLU 60 HG3 -0.10 0.20 -0.00 -0.04 2.34 2.40 3hseA1 ARG 61 H -0.10 0.44 0.13 -0.55 8.46 8.37 3hseA1 ARG 61 HA 0.01 0.06 0.51 -0.75 4.34 4.18 3hseA1 ARG 61 HB2 -0.03 0.09 0.20 -0.04 1.90 2.12 3hseA1 ARG 61 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 3hseA1 ARG 61 HG2 0.07 0.01 0.13 -0.04 1.67 1.84 3hseA1 ARG 61 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 3hseA1 ARG 61 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 3hseA1 ARG 61 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 3hseA1 VAL 62 H -0.01 0.30 -0.43 -0.55 8.24 7.54 3hseA1 VAL 62 HA 0.17 0.20 0.74 -0.75 4.13 4.48 3hseA1 VAL 62 HB 0.02 -0.08 -0.11 -0.04 2.12 1.90 3hseA1 VAL 62 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 3hseA1 VAL 62 HG23 -0.01 0.35 -0.21 -0.04 0.95 1.04 3hseA1 PHE 63 H -0.06 0.06 -0.49 -0.55 8.34 7.30 3hseA1 PHE 63 HA -0.01 0.07 0.37 -0.75 4.62 4.30 3hseA1 PHE 63 HB2 -0.02 0.23 -0.36 -0.04 3.15 2.96 3hseA1 PHE 63 HB3 -0.01 -0.11 0.14 -0.04 3.06 3.04 3hseA1 PHE 63 HD2 -0.01 -0.10 -0.40 -0.04 7.28 6.73 3hseA1 PHE 63 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 3hseA1 PHE 63 HZ -0.00 -0.04 0.01 -0.04 7.32 7.24 3hseA1 LEU 64 H -0.00 0.59 0.27 -0.55 8.37 8.68 3hseA1 LEU 64 HA 0.04 0.14 0.86 -0.75 4.35 4.65 3hseA1 LEU 64 HB2 0.02 -0.01 -0.26 -0.04 1.64 1.34 3hseA1 LEU 64 HB3 0.01 -0.09 -0.21 -0.04 1.64 1.31 3hseA1 LEU 64 HG 0.04 0.23 -0.25 -0.04 1.64 1.63 3hseA1 LEU 64 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 3hseA1 LEU 64 HD23 0.03 -0.01 0.08 -0.04 0.89 0.94 3hseA1 ASP 65 H 0.02 0.19 0.15 -0.55 8.40 8.22 3hseA1 ASP 65 HA -0.00 0.16 0.54 -0.75 4.63 4.58 3hseA1 ASP 65 HB2 0.01 -0.05 0.16 -0.04 2.71 2.79 3hseA1 ASP 65 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 3hseA1 SER 66 H -0.01 0.30 0.23 -0.55 8.46 8.44 3hseA1 SER 66 HA -0.01 0.02 0.44 -0.75 4.49 4.19 3hseA1 SER 66 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 3hseA1 SER 66 HB3 -0.01 0.08 0.16 -0.04 3.93 4.12 3hseA1 GLY 67 H 0.00 -0.04 -1.15 -0.55 8.43 6.70 3hseA1 GLY 67 HA2 0.00 0.20 0.75 -0.51 4.01 4.46 3hseA1 GLY 67 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 3hseA1 THR 68 H 0.01 0.74 0.14 -0.55 8.28 8.62 3hseA1 THR 68 HA 0.01 0.21 0.85 -0.75 4.39 4.71 3hseA1 THR 68 HB 0.01 0.02 0.04 -0.04 4.32 4.36 3hseA1 THR 68 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 3hseA1 LEU 69 H 0.00 0.08 0.16 -0.55 8.37 8.07 3hseA1 LEU 69 HA 0.00 0.14 0.58 -0.75 4.35 4.32 3hseA1 LEU 69 HB2 -0.00 0.03 -0.19 -0.04 1.64 1.44 3hseA1 LEU 69 HB3 -0.00 -0.07 -0.00 -0.04 1.64 1.52 3hseA1 LEU 69 HG -0.01 -0.01 -0.16 -0.04 1.64 1.42 3hseA1 LEU 69 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3hseA1 LEU 69 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3hseA1 THR 70 H 0.00 0.13 -0.18 -0.55 8.28 7.68 3hseA1 THR 70 HA 0.00 0.02 0.32 -0.75 4.39 3.98 3hseA1 THR 70 HB 0.00 0.00 -0.05 -0.04 4.32 4.23 3hseA1 THR 70 HG23 -0.00 0.00 0.11 -0.04 1.22 1.29 3hseA1 PRO 71 HA 0.01 0.06 0.35 -0.51 4.44 4.36 3hseA1 PRO 71 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3hseA1 PRO 71 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3hseA1 PRO 71 HG2 0.01 0.10 -0.03 -0.04 2.03 2.07 3hseA1 PRO 71 HG3 0.01 0.04 -0.02 -0.04 2.03 2.01 3hseA1 PRO 71 HD2 0.01 0.14 -0.74 -0.04 3.68 3.05 3hseA1 PRO 71 HD3 0.01 0.05 -0.24 -0.04 3.65 3.44 3hseA1 LEU 72 H 0.01 0.17 -0.29 -0.55 8.37 7.71 3hseA1 LEU 72 HA 0.03 0.00 0.29 -0.75 4.35 3.92 3hseA1 LEU 72 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3hseA1 LEU 72 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 3hseA1 LEU 72 HG 0.00 0.05 -0.35 -0.04 1.64 1.30 3hseA1 LEU 72 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 3hseA1 LEU 72 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 3hseA1 LEU 73 H 0.01 0.39 -0.03 -0.55 8.37 8.19 3hseA1 LEU 73 HA 0.02 0.03 0.49 -0.75 4.35 4.13 3hseA1 LEU 73 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 3hseA1 LEU 73 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 3hseA1 LEU 73 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 3hseA1 LEU 73 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3hseA1 LEU 73 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3hseA1 LYS 74 H 0.01 0.33 -0.25 -0.55 8.42 7.97 3hseA1 LYS 74 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 3hseA1 LYS 74 HB2 0.02 0.13 0.24 -0.04 1.87 2.21 3hseA1 LYS 74 HB3 0.01 -0.07 0.06 -0.04 1.79 1.76 3hseA1 LYS 74 HG2 0.01 -0.11 0.04 -0.04 1.46 1.37 3hseA1 LYS 74 HG3 0.01 0.41 0.18 -0.04 1.46 2.02 3hseA1 LYS 74 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 3hseA1 LYS 74 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 3hseA1 LYS 74 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 3hseA1 LYS 74 HE3 0.01 -0.04 -0.18 -0.04 2.99 2.73 3hseA1 LYS 75 H 0.03 0.33 -0.04 -0.55 8.42 8.18 3hseA1 LYS 75 HA 0.03 -0.03 0.36 -0.75 4.32 3.93 3hseA1 LYS 75 HB2 0.06 0.14 0.21 -0.04 1.87 2.23 3hseA1 LYS 75 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 3hseA1 LYS 75 HG2 0.03 -0.04 0.05 -0.04 1.46 1.47 3hseA1 LYS 75 HG3 0.03 0.13 0.06 -0.04 1.46 1.64 3hseA1 LYS 75 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 3hseA1 LYS 75 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 3hseA1 LYS 75 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 3hseA1 LYS 75 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 3hseA1 LEU 76 H 0.08 0.34 -0.04 -0.55 8.37 8.21 3hseA1 LEU 76 HA 0.30 -0.07 0.09 -0.75 4.35 3.91 3hseA1 LEU 76 HB2 0.06 0.16 0.08 -0.04 1.64 1.90 3hseA1 LEU 76 HB3 0.11 -0.08 0.07 -0.04 1.64 1.70 3hseA1 LEU 76 HG 0.05 0.46 0.12 -0.04 1.64 2.23 3hseA1 LEU 76 HD13 -0.01 -0.06 -0.09 -0.04 0.93 0.74 3hseA1 LEU 76 HD23 0.05 -0.05 0.00 -0.04 0.89 0.86 3hseA1 LYS 79 HA -0.12 -0.07 0.22 -0.75 4.32 3.59 3hseA1 ASP 80 H -0.03 0.33 0.30 -0.55 8.40 8.46 3hseA1 ASP 80 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 3hseA1 ASP 80 HB2 -0.05 -0.03 -0.11 -0.04 2.71 2.47 3hseA1 ASP 80 HB3 -0.11 0.23 0.11 -0.04 2.70 2.88 3hseA1 TYR 81 H -0.05 0.08 -0.77 -0.55 8.29 7.00 3hseA1 TYR 81 HA 0.03 -0.01 0.08 -0.75 4.56 3.90 3hseA1 TYR 81 HB2 0.01 0.25 0.04 -0.04 3.06 3.32 3hseA1 TYR 81 HB3 0.00 -0.04 0.04 -0.04 2.98 2.94 3hseA1 TYR 81 HD2 0.05 -0.01 -0.09 -0.04 7.15 7.06 3hseA1 TYR 81 HE2 0.17 0.00 -0.08 -0.04 6.85 6.90 3hseA1 THR 99 HA 0.02 -0.01 0.24 -0.75 4.39 3.88 3hseA1 THR 99 HB 0.02 -0.17 0.09 -0.04 4.32 4.21 3hseA1 THR 99 HG23 0.02 0.11 0.05 -0.04 1.22 1.36 3hseA1 GLU 100 H 0.02 0.14 0.13 -0.55 8.60 8.34 3hseA1 GLU 100 HA 0.02 0.21 0.76 -0.75 4.29 4.52 3hseA1 GLU 100 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 3hseA1 GLU 100 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 3hseA1 GLU 100 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3hseA1 GLU 100 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3hseA1 GLN 101 H 0.03 0.22 0.14 -0.55 8.47 8.32 3hseA1 GLN 101 HA 0.04 0.10 0.71 -0.75 4.36 4.46 3hseA1 GLN 101 HB2 0.05 0.02 0.10 -0.04 2.15 2.27 3hseA1 GLN 101 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 3hseA1 GLN 101 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 3hseA1 GLN 101 HG3 0.07 0.02 -0.29 -0.04 2.39 2.14 3hseA1 GLN 101 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 3hseA1 GLN 101 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 3hseA1 GLY 102 H 0.06 0.21 -0.26 -0.55 8.43 7.89 3hseA1 GLY 102 HA2 0.14 0.08 0.52 -0.51 4.01 4.24 3hseA1 GLY 102 HA3 0.09 0.15 0.33 -0.51 4.01 4.07 3hseA1 LYS 103 H 0.04 0.12 -0.59 -0.55 8.42 7.43 3hseA1 LYS 103 HA 0.01 0.14 0.51 -0.75 4.32 4.23 3hseA1 LYS 103 HB2 0.02 0.13 0.15 -0.04 1.87 2.13 3hseA1 LYS 103 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3hseA1 LYS 103 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 3hseA1 LYS 103 HG3 0.02 0.46 0.21 -0.04 1.46 2.11 3hseA1 LYS 103 HD2 0.01 -0.09 0.12 -0.04 1.69 1.70 3hseA1 LYS 103 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 3hseA1 LYS 103 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 3hseA1 LYS 103 HE3 0.01 0.34 0.06 -0.04 2.99 3.36 3hseA1 ALA 104 H 0.04 0.30 -0.05 -0.55 8.40 8.14 3hseA1 ALA 104 HA 0.03 0.06 0.46 -0.75 4.34 4.14 3hseA1 ALA 104 HB3 0.04 0.01 0.14 -0.04 1.41 1.57 3hseA1 ILE 105 H 0.07 0.29 -0.64 -0.55 8.25 7.42 3hseA1 ILE 105 HA 0.11 0.07 0.62 -0.75 4.18 4.23 3hseA1 ILE 105 HB 0.16 0.08 0.09 -0.04 1.89 2.17 3hseA1 ILE 105 HG12 0.19 -0.09 0.11 -0.04 1.49 1.66 3hseA1 ILE 105 HG13 0.28 -0.03 0.08 -0.04 1.21 1.49 3hseA1 ILE 105 HG23 0.12 -0.06 -0.01 -0.04 0.93 0.94 3hseA1 ILE 105 HD13 0.53 -0.00 -0.02 -0.04 0.88 1.34 3hseA1 LYS 106 H 0.04 0.40 -0.64 -0.55 8.42 7.66 3hseA1 LYS 106 HA -0.01 0.04 0.37 -0.75 4.32 3.96 3hseA1 LYS 106 HB2 0.01 0.22 0.16 -0.04 1.87 2.22 3hseA1 LYS 106 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 3hseA1 LYS 106 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.37 3hseA1 LYS 106 HG3 0.01 0.44 0.48 -0.04 1.46 2.34 3hseA1 LYS 106 HD2 0.00 -0.03 0.12 -0.04 1.69 1.74 3hseA1 LYS 106 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3hseA1 LYS 106 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.82 3hseA1 LYS 106 HE3 0.00 -0.08 -0.31 -0.04 2.99 2.56 3hseA1 SER 107 H 0.04 0.23 -0.25 -0.55 8.46 7.93 3hseA1 SER 107 HA 0.03 0.12 0.74 -0.75 4.49 4.63 3hseA1 SER 107 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 3hseA1 SER 107 HB3 0.04 -0.03 -0.04 -0.04 3.93 3.85 3hseA1 PRO 108 HA 0.09 0.04 0.46 -0.51 4.44 4.52 3hseA1 PRO 108 HB2 0.24 0.11 0.03 -0.04 2.28 2.62 3hseA1 PRO 108 HB3 0.16 0.01 0.07 -0.04 2.02 2.22 3hseA1 PRO 108 HG2 0.11 0.08 0.07 -0.04 2.03 2.25 3hseA1 PRO 108 HG3 0.08 0.01 0.04 -0.04 2.03 2.11 3hseA1 PRO 108 HD2 0.09 0.23 -0.16 -0.04 3.68 3.80 3hseA1 PRO 108 HD3 0.06 0.07 0.07 -0.04 3.65 3.81 3hseA1 LEU 109 H 0.06 0.46 -0.36 -0.55 8.37 7.99 3hseA1 LEU 109 HA -0.01 0.02 0.33 -0.75 4.35 3.93 3hseA1 LEU 109 HB2 -0.02 0.15 0.11 -0.04 1.64 1.83 3hseA1 LEU 109 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.45 3hseA1 LEU 109 HG -0.11 0.15 0.03 -0.04 1.64 1.66 3hseA1 LEU 109 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 3hseA1 LEU 109 HD23 -0.45 -0.03 -0.03 -0.04 0.89 0.34 3hseA1 ALA 110 H 0.04 0.51 -0.10 -0.55 8.40 8.30 3hseA1 ALA 110 HA 0.10 -0.00 0.38 -0.75 4.34 4.06 3hseA1 ALA 110 HB3 0.04 0.05 0.16 -0.04 1.41 1.61 3hseA1 GLU 111 H 0.06 0.67 -0.30 -0.55 8.60 8.49 3hseA1 GLU 111 HA 0.02 -0.06 0.35 -0.75 4.29 3.85 3hseA1 GLU 111 HB2 0.04 0.19 0.14 -0.04 2.09 2.42 3hseA1 GLU 111 HB3 0.00 -0.09 0.05 -0.04 1.99 1.92 3hseA1 GLU 111 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3hseA1 GLU 111 HG3 0.04 0.08 0.06 -0.04 2.34 2.48 3hseA1 ILE 112 H 0.05 0.63 -0.34 -0.55 8.25 8.05 3hseA1 ILE 112 HA -0.29 -0.01 0.46 -0.75 4.18 3.59 3hseA1 ILE 112 HB 0.03 0.23 0.14 -0.04 1.89 2.24 3hseA1 ILE 112 HG12 0.10 -0.04 -0.01 -0.04 1.49 1.50 3hseA1 ILE 112 HG13 0.08 0.05 0.07 -0.04 1.21 1.37 3hseA1 ILE 112 HG23 -0.28 -0.03 -0.16 -0.04 0.93 0.42 3hseA1 ILE 112 HD13 0.16 -0.01 0.01 -0.04 0.88 0.99 3hseA1 SER 113 H 0.13 0.52 -0.10 -0.55 8.46 8.47 3hseA1 SER 113 HA -0.00 -0.01 0.41 -0.75 4.49 4.14 3hseA1 SER 113 HB2 0.22 0.17 0.10 -0.04 3.95 4.40 3hseA1 SER 113 HB3 0.46 -0.07 0.04 -0.04 3.93 4.32 3hseA1 VAL 114 H 0.02 0.29 -0.37 -0.55 8.24 7.63 3hseA1 VAL 114 HA 0.09 0.01 0.44 -0.75 4.13 3.92 3hseA1 VAL 114 HB -0.02 0.20 0.17 -0.04 2.12 2.43 3hseA1 VAL 114 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3hseA1 VAL 114 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 3hseA1 LYS 115 H -0.20 0.71 0.06 -0.55 8.42 8.44 3hseA1 LYS 115 HA -0.17 -0.01 0.39 -0.75 4.32 3.77 3hseA1 LYS 115 HB2 -0.82 0.12 0.24 -0.04 1.87 1.36 3hseA1 LYS 115 HB3 -1.12 -0.04 0.03 -0.04 1.79 0.61 3hseA1 LYS 115 HG2 -0.20 0.13 0.02 -0.04 1.46 1.37 3hseA1 LYS 115 HG3 -0.32 -0.02 0.01 -0.04 1.46 1.08 3hseA1 LYS 115 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.62 3hseA1 LYS 115 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 3hseA1 LYS 115 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3hseA1 LYS 115 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 3hseA1 VAL 116 H -0.44 0.61 -0.23 -0.55 8.24 7.64 3hseA1 VAL 116 HA -0.31 0.05 0.44 -0.75 4.13 3.56 3hseA1 VAL 116 HB -0.84 0.05 0.15 -0.04 2.12 1.45 3hseA1 VAL 116 HG13 -0.72 -0.02 -0.17 -0.04 0.97 0.02 3hseA1 VAL 116 HG23 -0.97 0.02 -0.12 -0.04 0.95 -0.16 3hseA1 PHE 117 H -0.10 0.68 0.03 -0.55 8.34 8.40 3hseA1 PHE 117 HA 0.34 0.03 0.40 -0.75 4.62 4.63 3hseA1 PHE 117 HB2 0.03 0.13 0.14 -0.04 3.15 3.41 3hseA1 PHE 117 HB3 0.06 -0.08 0.08 -0.04 3.06 3.08 3hseA1 PHE 117 HD2 0.00 0.11 0.05 -0.04 7.28 7.40 3hseA1 PHE 117 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.40 3hseA1 PHE 117 HZ 0.15 -0.01 -0.02 -0.04 7.32 7.40 3hseA1 ASN 118 H 0.03 0.43 -0.58 -0.55 8.53 7.86 3hseA1 ASN 118 HA 0.09 0.01 0.52 -0.75 4.76 4.63 3hseA1 ASN 118 HB2 -0.01 0.26 0.12 -0.04 2.88 3.21 3hseA1 ASN 118 HB3 0.01 -0.08 0.03 -0.04 2.79 2.70 3hseA1 ASN 118 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.87 3hseA1 ASN 118 HD22 -0.00 0.05 -0.13 -0.04 7.74 7.61 3hseA1 GLU 119 H -0.07 0.51 -0.27 -0.55 8.60 8.24 3hseA1 GLU 119 HA -0.10 0.04 0.51 -0.75 4.29 3.99 3hseA1 GLU 119 HB2 -0.36 0.21 0.14 -0.04 2.09 2.04 3hseA1 GLU 119 HB3 -0.30 -0.08 0.16 -0.04 1.99 1.73 3hseA1 GLU 119 HG2 -0.07 -0.08 0.07 -0.04 2.34 2.22 3hseA1 GLU 119 HG3 -0.08 0.29 0.16 -0.04 2.34 2.67 3hseA1 PHE 120 H 0.13 0.30 -0.67 -0.55 8.34 7.55 3hseA1 PHE 120 HA -0.01 0.14 0.70 -0.75 4.62 4.70 3hseA1 PHE 120 HB2 0.07 0.20 0.05 -0.04 3.15 3.42 3hseA1 PHE 120 HB3 0.03 -0.07 0.08 -0.04 3.06 3.05 3hseA1 PHE 120 HD2 -0.01 0.01 0.00 -0.04 7.28 7.25 3hseA1 PHE 120 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.07 3hseA1 PHE 120 HZ -0.09 -0.08 -0.39 -0.04 7.32 6.72 3hseA1 ASN 121 H 0.05 0.34 -0.34 -0.55 8.53 8.04 3hseA1 ASN 121 HA 0.05 0.06 0.34 -0.75 4.76 4.45 3hseA1 ASN 121 HB2 0.03 0.04 -0.20 -0.04 2.88 2.72 3hseA1 ASN 121 HB3 0.02 -0.08 0.14 -0.04 2.79 2.84 3hseA1 ASN 121 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 3hseA1 ASN 121 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 3hseA1 ILE 122 H 0.09 0.18 -0.06 -0.55 8.25 7.91 3hseA1 ILE 122 HA 0.04 0.17 1.00 -0.75 4.18 4.63 3hseA1 ILE 122 HB 0.02 -0.16 0.05 -0.04 1.89 1.77 3hseA1 ILE 122 HG12 0.11 0.03 -0.02 -0.04 1.49 1.57 3hseA1 ILE 122 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 3hseA1 ILE 122 HG23 0.08 0.06 -0.15 -0.04 0.93 0.88 3hseA1 ILE 122 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 3hseA1 SER 123 H 0.02 0.08 0.17 -0.55 8.46 8.18 3hseA1 SER 123 HA 0.01 0.21 0.49 -0.75 4.49 4.44 3hseA1 SER 123 HB2 0.01 0.03 0.21 -0.04 3.95 4.15 3hseA1 SER 123 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 3hseA1 GLU 124 H 0.00 0.20 0.19 -0.55 8.60 8.45 3hseA1 GLU 124 HA -0.01 0.20 0.51 -0.75 4.29 4.24 3hseA1 GLU 124 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 3hseA1 GLU 124 HB3 -0.00 0.06 0.10 -0.04 1.99 2.10 3hseA1 GLU 124 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 3hseA1 GLU 124 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 3hseA1 ARG 125 H -0.00 -0.00 -0.20 -0.55 8.46 7.70 3hseA1 ARG 125 HA -0.01 0.20 0.56 -0.75 4.34 4.34 3hseA1 ARG 125 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 3hseA1 ARG 125 HB3 -0.00 0.10 0.04 -0.04 1.80 1.89 3hseA1 ARG 125 HG2 -0.00 0.10 0.01 -0.04 1.67 1.73 3hseA1 ARG 125 HG3 -0.00 -0.18 0.11 -0.04 1.67 1.55 3hseA1 ARG 125 HD2 0.00 -0.03 0.05 -0.04 3.22 3.21 3hseA1 ARG 125 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 3hseA1 GLU 126 H -0.01 0.05 -0.04 -0.55 8.60 8.05 3hseA1 GLU 126 HA -0.01 0.07 0.37 -0.75 4.29 3.97 3hseA1 GLU 126 HB2 -0.00 0.07 0.09 -0.04 2.09 2.20 3hseA1 GLU 126 HB3 -0.01 0.09 0.05 -0.04 1.99 2.07 3hseA1 GLU 126 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 3hseA1 GLU 126 HG3 -0.00 -0.13 0.12 -0.04 2.34 2.29 3hseA1 ALA 127 H -0.02 0.31 -0.51 -0.55 8.40 7.63 3hseA1 ALA 127 HA -0.06 0.05 0.28 -0.75 4.34 3.85 3hseA1 ALA 127 HB3 -0.04 0.08 0.01 -0.04 1.41 1.42 3hseA1 SER 128 H -0.03 0.27 -0.44 -0.55 8.46 7.72 3hseA1 SER 128 HA -0.04 0.06 0.47 -0.75 4.49 4.23 3hseA1 SER 128 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 3hseA1 SER 128 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 3hseA1 ASP 129 H -0.02 0.48 -0.17 -0.55 8.40 8.14 3hseA1 ASP 129 HA -0.01 0.02 0.45 -0.75 4.63 4.34 3hseA1 ASP 129 HB2 -0.02 0.14 0.23 -0.04 2.71 3.02 3hseA1 ASP 129 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.62 3hseA1 ILE 130 H -0.04 0.68 -0.04 -0.55 8.25 8.31 3hseA1 ILE 130 HA -0.03 -0.02 0.37 -0.75 4.18 3.75 3hseA1 ILE 130 HB -0.09 0.20 0.11 -0.04 1.89 2.07 3hseA1 ILE 130 HG12 -0.07 -0.06 0.03 -0.04 1.49 1.35 3hseA1 ILE 130 HG13 -0.05 0.14 0.10 -0.04 1.21 1.36 3hseA1 ILE 130 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 3hseA1 ILE 130 HD13 -0.09 -0.01 -0.06 -0.04 0.88 0.68 3hseA1 ILE 131 H -0.04 0.27 -0.51 -0.55 8.25 7.42 3hseA1 ILE 131 HA -0.02 0.03 0.38 -0.75 4.18 3.82 3hseA1 ILE 131 HB -0.03 0.17 0.15 -0.04 1.89 2.13 3hseA1 ILE 131 HG12 -0.08 -0.03 -0.01 -0.04 1.49 1.34 3hseA1 ILE 131 HG13 -0.09 0.20 0.08 -0.04 1.21 1.37 3hseA1 ILE 131 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3hseA1 ILE 131 HD13 -0.07 -0.03 -0.04 -0.04 0.88 0.70 3hseA1 ASN 132 H -0.00 0.46 -0.07 -0.55 8.53 8.38 3hseA1 ASN 132 HA 0.01 0.02 0.47 -0.75 4.76 4.51 3hseA1 ASN 132 HB2 0.01 0.08 0.21 -0.04 2.88 3.14 3hseA1 ASN 132 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 3hseA1 ASN 132 HD21 -0.00 -0.06 -0.07 -0.04 7.03 6.85 3hseA1 ASN 132 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.60 3hseA1 ASN 133 H 0.04 0.55 -0.18 -0.55 8.53 8.40 3hseA1 ASN 133 HA 0.10 0.02 0.51 -0.75 4.76 4.63 3hseA1 ASN 133 HB2 0.05 0.11 0.17 -0.04 2.88 3.17 3hseA1 ASN 133 HB3 0.15 -0.04 -0.03 -0.04 2.79 2.82 3hseA1 ASN 133 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 3hseA1 ASN 133 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 3hseA1 LEU 134 H 0.08 0.90 0.12 -0.55 8.37 8.93 3hseA1 LEU 134 HA 0.30 -0.01 0.36 -0.75 4.35 4.25 3hseA1 LEU 134 HB2 0.04 0.09 0.12 -0.04 1.64 1.86 3hseA1 LEU 134 HB3 0.06 -0.02 0.06 -0.04 1.64 1.69 3hseA1 LEU 134 HG 0.03 0.02 0.07 -0.04 1.64 1.73 3hseA1 LEU 134 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3hseA1 LEU 134 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 3hseA1 ARG 135 H 0.10 0.25 -0.86 -0.55 8.46 7.41 3hseA1 ARG 135 HA 0.07 0.11 0.48 -0.75 4.34 4.25 3hseA1 ARG 135 HB2 0.04 0.20 0.08 -0.04 1.90 2.18 3hseA1 ARG 135 HB3 0.02 -0.09 -0.03 -0.04 1.80 1.66 3hseA1 ARG 135 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 3hseA1 ARG 135 HG3 0.03 0.15 -0.01 -0.04 1.67 1.80 3hseA1 ARG 135 HD2 0.02 0.04 0.05 -0.04 3.22 3.28 3hseA1 ARG 135 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 3hseA1 ASN 136 H 0.06 0.43 -0.02 -0.55 8.53 8.46 3hseA1 ASN 136 HA -0.10 -0.02 0.39 -0.75 4.76 4.28 3hseA1 ASN 136 HB2 -0.52 0.04 -0.01 -0.04 2.88 2.36 3hseA1 ASN 136 HB3 -0.23 -0.05 0.15 -0.04 2.79 2.61 3hseA1 ASN 136 HD21 0.01 0.08 0.12 -0.04 7.03 7.19 3hseA1 ASN 136 HD22 -0.03 -0.08 0.08 -0.04 7.74 7.66 3hseA1 PHE 137 H 0.20 0.26 -1.10 -0.55 8.34 7.15 3hseA1 PHE 137 HA -0.04 0.10 0.70 -0.75 4.62 4.63 3hseA1 PHE 137 HB2 -0.06 0.21 0.05 -0.04 3.15 3.31 3hseA1 PHE 137 HB3 -0.13 -0.04 0.16 -0.04 3.06 3.02 3hseA1 PHE 137 HD2 -0.07 0.04 -0.06 -0.04 7.28 7.15 3hseA1 PHE 137 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 3hseA1 PHE 137 HZ 0.21 -0.05 -0.06 -0.04 7.32 7.39 3hseA1 VAL 138 H 0.01 0.11 -0.19 -0.55 8.24 7.61 3hseA1 VAL 138 HA 0.04 0.13 0.73 -0.75 4.13 4.28 3hseA1 VAL 138 HB 0.04 0.04 -0.08 -0.04 2.12 2.09 3hseA1 VAL 138 HG13 0.03 0.16 0.05 -0.04 0.97 1.16 3hseA1 VAL 138 HG23 0.04 -0.02 0.05 -0.04 0.95 0.98 3hseA1 SER 139 H -0.02 0.07 0.01 -0.55 8.46 7.97 3hseA1 SER 139 HA -0.00 0.20 0.54 -0.75 4.49 4.47 3hseA1 SER 139 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 3hseA1 SER 139 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87