============================================================================= 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. TRP 18 1.040 -9.774 5.044 -6.213 -99.200 -91.000 TRP6 18 1.020 -9.969 2.748 -5.706 -99.200 -91.000 PHE 19 1.000 -5.259 -1.216 -5.598 -99.200 -91.000 PHE 20 1.000 -1.730 5.905 -4.303 -99.200 -91.000 TYR 34 0.840 3.076 16.442 -3.318 -99.200 -91.000 PHE 42 1.000 -10.776 8.833 -2.500 -99.200 -91.000 PHE 54 1.000 -7.204 -4.516 -0.745 -99.200 -91.000 HIS 66 0.900 -2.917 5.756 9.090 -99.200 -91.000 TYR 67 0.840 -11.237 6.531 8.126 -99.200 -91.000 PHE 77 1.000 -12.290 -5.825 -1.053 -99.200 -91.000 PHE 78 1.000 -17.044 -4.838 7.239 -99.200 -91.000 PHE 85 1.000 -19.149 0.609 0.148 -99.200 -91.000 PHE 91 1.000 -13.911 1.723 0.929 -99.200 -91.000 TYR 94 0.840 -22.953 4.518 0.128 -99.200 -91.000 TYR 95 0.840 -17.641 5.036 3.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlyA1 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 2dlyA1 GLY 1 HA3 0.00 0.01 0.15 -0.51 4.01 3.66 2dlyA1 SER 2 H 0.00 0.15 0.11 -0.55 8.46 8.17 2dlyA1 SER 2 HA -0.00 0.18 0.92 -0.75 4.49 4.83 2dlyA1 SER 2 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 2dlyA1 SER 2 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 2dlyA1 SER 3 H -0.01 0.03 0.13 -0.55 8.46 8.06 2dlyA1 SER 3 HA -0.01 0.24 0.93 -0.75 4.49 4.90 2dlyA1 SER 3 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 2dlyA1 SER 3 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 2dlyA1 GLY 4 H -0.01 -0.00 0.03 -0.55 8.43 7.90 2dlyA1 GLY 4 HA2 -0.03 0.11 0.38 -0.51 4.01 3.97 2dlyA1 GLY 4 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 2dlyA1 SER 5 H -0.03 0.21 0.06 -0.55 8.46 8.16 2dlyA1 SER 5 HA -0.02 0.20 1.02 -0.75 4.49 4.94 2dlyA1 SER 5 HB2 -0.03 0.09 0.19 -0.04 3.95 4.17 2dlyA1 SER 5 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 2dlyA1 SER 6 H -0.01 0.32 0.19 -0.55 8.46 8.41 2dlyA1 SER 6 HA -0.02 0.01 0.72 -0.75 4.49 4.44 2dlyA1 SER 6 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.90 2dlyA1 SER 6 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2dlyA1 GLY 7 H 0.09 0.08 -0.02 -0.55 8.43 8.04 2dlyA1 GLY 7 HA2 0.07 0.03 0.34 -0.51 4.01 3.93 2dlyA1 GLY 7 HA3 0.05 0.18 0.65 -0.51 4.01 4.37 2dlyA1 ALA 8 H 0.13 0.20 0.07 -0.55 8.40 8.26 2dlyA1 ALA 8 HA 0.22 0.25 0.81 -0.75 4.34 4.86 2dlyA1 ALA 8 HB3 0.40 -0.00 -0.10 -0.04 1.41 1.66 2dlyA1 GLU 9 H 0.23 0.18 0.09 -0.55 8.60 8.56 2dlyA1 GLU 9 HA 0.10 0.11 0.35 -0.75 4.29 4.09 2dlyA1 GLU 9 HB2 0.21 0.05 0.17 -0.04 2.09 2.48 2dlyA1 GLU 9 HB3 0.14 -0.11 0.12 -0.04 1.99 2.10 2dlyA1 GLU 9 HG2 0.09 0.04 0.06 -0.04 2.34 2.49 2dlyA1 GLU 9 HG3 0.12 0.05 0.03 -0.04 2.34 2.49 2dlyA1 ASP 10 H 0.04 0.06 -0.14 -0.55 8.40 7.81 2dlyA1 ASP 10 HA 0.01 0.20 0.79 -0.75 4.63 4.88 2dlyA1 ASP 10 HB2 -0.07 -0.03 0.18 -0.04 2.71 2.74 2dlyA1 ASP 10 HB3 -0.05 -0.07 0.09 -0.04 2.70 2.63 2dlyA1 ARG 11 H 0.01 0.38 0.16 -0.55 8.46 8.46 2dlyA1 ARG 11 HA 0.02 0.05 0.32 -0.75 4.34 3.97 2dlyA1 ARG 11 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2dlyA1 ARG 11 HB3 0.00 0.05 0.02 -0.04 1.80 1.82 2dlyA1 ARG 11 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 2dlyA1 ARG 11 HG3 0.02 0.08 0.11 -0.04 1.67 1.84 2dlyA1 ARG 11 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2dlyA1 ARG 11 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2dlyA1 SER 12 H -0.04 0.04 -0.44 -0.55 8.46 7.48 2dlyA1 SER 12 HA -0.05 0.13 0.34 -0.75 4.49 4.16 2dlyA1 SER 12 HB2 -0.05 0.06 0.01 -0.04 3.95 3.93 2dlyA1 SER 12 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 2dlyA1 LEU 13 H -0.16 0.42 -0.26 -0.55 8.37 7.82 2dlyA1 LEU 13 HA -0.38 -0.03 0.34 -0.75 4.35 3.52 2dlyA1 LEU 13 HB2 -0.49 0.26 0.09 -0.04 1.64 1.45 2dlyA1 LEU 13 HB3 -1.64 0.03 -0.06 -0.04 1.64 -0.07 2dlyA1 LEU 13 HG -0.31 -0.06 0.06 -0.04 1.64 1.29 2dlyA1 LEU 13 HD13 -0.48 -0.04 0.04 -0.04 0.93 0.41 2dlyA1 LEU 13 HD23 -0.55 -0.01 -0.01 -0.04 0.89 0.28 2dlyA1 GLN 14 H -0.07 0.44 -0.59 -0.55 8.47 7.70 2dlyA1 GLN 14 HA 0.13 -0.03 0.30 -0.75 4.36 4.00 2dlyA1 GLN 14 HB2 -0.03 0.10 0.10 -0.04 2.15 2.28 2dlyA1 GLN 14 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 2dlyA1 GLN 14 HG2 0.06 -0.08 0.04 -0.04 2.40 2.38 2dlyA1 GLN 14 HG3 0.07 -0.10 0.10 -0.04 2.39 2.42 2dlyA1 GLN 14 HE21 0.05 -0.15 -0.02 -0.04 6.97 6.81 2dlyA1 GLN 14 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2dlyA1 ALA 15 H -0.12 0.56 -0.30 -0.55 8.40 7.99 2dlyA1 ALA 15 HA -0.12 0.09 0.52 -0.75 4.34 4.07 2dlyA1 ALA 15 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 2dlyA1 GLU 16 H -0.29 0.13 -0.13 -0.55 8.60 7.76 2dlyA1 GLU 16 HA -0.42 -0.01 0.40 -0.75 4.29 3.51 2dlyA1 GLU 16 HB2 -0.92 0.21 0.18 -0.04 2.09 1.52 2dlyA1 GLU 16 HB3 -2.16 -0.14 0.02 -0.04 1.99 -0.33 2dlyA1 GLU 16 HG2 -0.40 -0.02 0.09 -0.04 2.34 1.97 2dlyA1 GLU 16 HG3 -0.66 -0.14 0.01 -0.04 2.34 1.52 2dlyA1 PRO 17 HA -0.30 0.20 0.46 -0.51 4.44 4.29 2dlyA1 PRO 17 HB2 -0.05 0.18 -0.02 -0.04 2.28 2.35 2dlyA1 PRO 17 HB3 -0.11 0.03 0.13 -0.04 2.02 2.03 2dlyA1 PRO 17 HG2 0.08 -0.12 0.18 -0.04 2.03 2.13 2dlyA1 PRO 17 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 2dlyA1 PRO 17 HD2 -0.42 -0.04 0.25 -0.04 3.68 3.43 2dlyA1 PRO 17 HD3 -0.17 0.21 0.24 -0.04 3.65 3.88 2dlyA1 TRP 18 H -0.44 0.07 0.02 -0.55 7.97 7.07 2dlyA1 TRP 18 HA 0.15 0.19 0.48 -0.75 4.62 4.69 2dlyA1 TRP 18 HB2 0.04 -0.16 0.03 -0.04 3.23 3.10 2dlyA1 TRP 18 HB3 -0.52 0.04 0.12 -0.04 3.23 2.83 2dlyA1 TRP 18 HD1 0.02 0.07 0.07 -0.04 7.22 7.35 2dlyA1 TRP 18 HE1 0.08 0.02 0.01 -0.04 10.20 10.27 2dlyA1 TRP 18 HE3 0.20 -0.07 -0.37 -0.04 7.59 7.31 2dlyA1 TRP 18 HZ2 -0.03 -0.06 -0.09 -0.04 7.44 7.22 2dlyA1 TRP 18 HZ3 -0.10 -0.06 -0.11 -0.04 7.13 6.82 2dlyA1 TRP 18 HH2 -0.22 -0.24 -0.27 -0.04 7.19 6.42 2dlyA1 PHE 19 H -0.51 0.07 -0.98 -0.55 8.34 6.37 2dlyA1 PHE 19 HA 0.18 0.13 0.73 -0.75 4.62 4.90 2dlyA1 PHE 19 HB2 -1.06 -0.20 -0.03 -0.04 3.15 1.82 2dlyA1 PHE 19 HB3 -0.50 0.39 0.02 -0.04 3.06 2.93 2dlyA1 PHE 19 HD2 -0.02 0.11 -0.24 -0.04 7.28 7.09 2dlyA1 PHE 19 HE2 0.14 -0.05 -0.16 -0.04 7.38 7.28 2dlyA1 PHE 19 HZ 0.24 -0.04 -0.13 -0.04 7.32 7.35 2dlyA1 PHE 20 H -0.15 0.50 0.17 -0.55 8.34 8.30 2dlyA1 PHE 20 HA -0.25 0.26 0.79 -0.75 4.62 4.67 2dlyA1 PHE 20 HB2 -0.12 -0.05 -0.04 -0.04 3.15 2.90 2dlyA1 PHE 20 HB3 -0.13 -0.08 0.02 -0.04 3.06 2.83 2dlyA1 PHE 20 HD2 -0.06 -0.08 -0.47 -0.04 7.28 6.63 2dlyA1 PHE 20 HE2 -0.05 -0.09 0.00 -0.04 7.38 7.20 2dlyA1 PHE 20 HZ -0.08 0.10 -0.30 -0.04 7.32 7.00 2dlyA1 GLY 21 H -0.88 0.15 -0.16 -0.55 8.43 6.99 2dlyA1 GLY 21 HA2 -0.42 -0.11 0.26 -0.51 4.01 3.22 2dlyA1 GLY 21 HA3 -0.19 0.27 0.40 -0.51 4.01 3.98 2dlyA1 ALA 22 H -0.08 0.21 -0.00 -0.55 8.40 7.98 2dlyA1 ALA 22 HA -0.08 -0.06 1.11 -0.75 4.34 4.56 2dlyA1 ALA 22 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2dlyA1 ILE 23 H -0.04 0.13 0.10 -0.55 8.25 7.89 2dlyA1 ILE 23 HA -0.02 0.18 0.86 -0.75 4.18 4.45 2dlyA1 ILE 23 HB -0.01 -0.14 0.09 -0.04 1.89 1.79 2dlyA1 ILE 23 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 2dlyA1 ILE 23 HG13 -0.03 -0.05 -0.48 -0.04 1.21 0.61 2dlyA1 ILE 23 HG23 0.02 0.09 -0.23 -0.04 0.93 0.78 2dlyA1 ILE 23 HD13 -0.09 0.00 -0.23 -0.04 0.88 0.52 2dlyA1 LYS 24 H -0.02 0.15 0.12 -0.55 8.42 8.12 2dlyA1 LYS 24 HA -0.02 0.22 0.83 -0.75 4.32 4.59 2dlyA1 LYS 24 HB2 -0.01 -0.11 0.04 -0.04 1.87 1.74 2dlyA1 LYS 24 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 2dlyA1 LYS 24 HG2 -0.02 0.05 -0.17 -0.04 1.46 1.28 2dlyA1 LYS 24 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 2dlyA1 LYS 24 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 2dlyA1 LYS 24 HD3 -0.02 0.07 -0.03 -0.04 1.68 1.67 2dlyA1 LYS 24 HE2 -0.01 0.17 -0.02 -0.04 2.99 3.09 2dlyA1 LYS 24 HE3 -0.01 -0.13 0.00 -0.04 2.99 2.81 2dlyA1 ARG 25 H -0.03 0.21 0.13 -0.55 8.46 8.22 2dlyA1 ARG 25 HA 0.08 0.10 0.28 -0.75 4.34 4.04 2dlyA1 ARG 25 HB2 -0.05 0.07 0.06 -0.04 1.90 1.93 2dlyA1 ARG 25 HB3 -0.13 0.01 0.14 -0.04 1.80 1.78 2dlyA1 ARG 25 HG2 -0.03 -0.16 -0.04 -0.04 1.67 1.40 2dlyA1 ARG 25 HG3 -0.00 0.06 -0.22 -0.04 1.67 1.46 2dlyA1 ARG 25 HD2 -0.13 -0.02 0.03 -0.04 3.22 3.06 2dlyA1 ARG 25 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 2dlyA1 ALA 26 H -0.01 0.03 -0.43 -0.55 8.40 7.44 2dlyA1 ALA 26 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2dlyA1 ALA 26 HB3 -0.00 0.06 0.04 -0.04 1.41 1.46 2dlyA1 ASP 27 H -0.01 0.05 -0.11 -0.55 8.40 7.79 2dlyA1 ASP 27 HA -0.00 0.09 0.38 -0.75 4.63 4.35 2dlyA1 ASP 27 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2dlyA1 ASP 27 HB3 -0.02 0.00 0.04 -0.04 2.70 2.69 2dlyA1 ALA 28 H -0.03 0.49 -0.25 -0.55 8.40 8.06 2dlyA1 ALA 28 HA -0.20 0.11 0.31 -0.75 4.34 3.80 2dlyA1 ALA 28 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.22 2dlyA1 GLU 29 H 0.00 0.58 -0.22 -0.55 8.60 8.42 2dlyA1 GLU 29 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 2dlyA1 GLU 29 HB2 0.02 0.13 0.27 -0.04 2.09 2.47 2dlyA1 GLU 29 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 2dlyA1 GLU 29 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 2dlyA1 GLU 29 HG3 0.12 0.13 0.04 -0.04 2.34 2.59 2dlyA1 LYS 30 H 0.01 0.54 0.01 -0.55 8.42 8.42 2dlyA1 LYS 30 HA 0.04 -0.02 0.27 -0.75 4.32 3.86 2dlyA1 LYS 30 HB2 0.02 0.13 0.08 -0.04 1.87 2.05 2dlyA1 LYS 30 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.75 2dlyA1 LYS 30 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2dlyA1 LYS 30 HG3 0.02 -0.00 0.09 -0.04 1.46 1.52 2dlyA1 LYS 30 HD2 0.01 0.02 -0.06 -0.04 1.69 1.63 2dlyA1 LYS 30 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 2dlyA1 LYS 30 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2dlyA1 LYS 30 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 2dlyA1 GLN 31 H -0.03 0.22 -0.97 -0.55 8.47 7.14 2dlyA1 GLN 31 HA -0.02 -0.02 0.45 -0.75 4.36 4.02 2dlyA1 GLN 31 HB2 -0.18 0.23 0.10 -0.04 2.15 2.27 2dlyA1 GLN 31 HB3 -0.12 -0.04 0.00 -0.04 2.02 1.83 2dlyA1 GLN 31 HG2 -0.04 0.06 0.01 -0.04 2.40 2.39 2dlyA1 GLN 31 HG3 -0.15 -0.05 -0.03 -0.04 2.39 2.13 2dlyA1 GLN 31 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 2dlyA1 GLN 31 HE22 0.09 -0.07 0.01 -0.04 7.69 7.68 2dlyA1 LEU 32 H -0.04 0.49 0.09 -0.55 8.37 8.37 2dlyA1 LEU 32 HA 0.01 0.01 0.44 -0.75 4.35 4.06 2dlyA1 LEU 32 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 2dlyA1 LEU 32 HB3 -0.01 -0.09 -0.18 -0.04 1.64 1.32 2dlyA1 LEU 32 HG -0.09 0.19 -0.07 -0.04 1.64 1.63 2dlyA1 LEU 32 HD13 -0.07 -0.05 -0.45 -0.04 0.93 0.32 2dlyA1 LEU 32 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 2dlyA1 LEU 33 H 0.02 0.59 -0.06 -0.55 8.37 8.38 2dlyA1 LEU 33 HA 0.02 -0.02 0.27 -0.75 4.35 3.87 2dlyA1 LEU 33 HB2 0.03 0.01 -0.13 -0.04 1.64 1.50 2dlyA1 LEU 33 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2dlyA1 LEU 33 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 2dlyA1 LEU 33 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 2dlyA1 LEU 33 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.67 2dlyA1 TYR 34 H 0.16 0.06 -1.19 -0.55 8.29 6.76 2dlyA1 TYR 34 HA 0.00 -0.07 0.26 -0.75 4.56 4.00 2dlyA1 TYR 34 HB2 -0.00 0.27 0.10 -0.04 3.06 3.39 2dlyA1 TYR 34 HB3 0.01 -0.09 -0.07 -0.04 2.98 2.78 2dlyA1 TYR 34 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 2dlyA1 TYR 34 HE2 0.01 -0.00 0.03 -0.04 6.85 6.85 2dlyA1 SER 35 H -0.80 -0.00 0.15 -0.55 8.46 7.26 2dlyA1 SER 35 HA -0.06 0.24 0.64 -0.75 4.49 4.56 2dlyA1 SER 35 HB2 -0.23 0.02 0.12 -0.04 3.95 3.82 2dlyA1 SER 35 HB3 -0.26 -0.16 0.21 -0.04 3.93 3.68 2dlyA1 GLU 36 H 0.06 0.02 0.10 -0.55 8.60 8.24 2dlyA1 GLU 36 HA 0.08 0.01 0.30 -0.75 4.29 3.93 2dlyA1 GLU 36 HB2 0.35 -0.04 0.05 -0.04 2.09 2.41 2dlyA1 GLU 36 HB3 0.12 0.03 -0.02 -0.04 1.99 2.09 2dlyA1 GLU 36 HG2 0.11 0.02 0.07 -0.04 2.34 2.49 2dlyA1 GLU 36 HG3 0.26 -0.05 0.10 -0.04 2.34 2.61 2dlyA1 ASN 37 H 0.23 -0.08 -0.84 -0.55 8.53 7.30 2dlyA1 ASN 37 HA 0.07 -0.01 0.55 -0.75 4.76 4.62 2dlyA1 ASN 37 HB2 0.12 0.26 -0.04 -0.04 2.88 3.18 2dlyA1 ASN 37 HB3 0.06 -0.06 0.04 -0.04 2.79 2.79 2dlyA1 ASN 37 HD21 0.10 0.49 0.16 -0.04 7.03 7.74 2dlyA1 ASN 37 HD22 -0.04 -0.23 0.07 -0.04 7.74 7.50 2dlyA1 GLN 38 H 0.06 0.08 0.18 -0.55 8.47 8.24 2dlyA1 GLN 38 HA 0.04 0.25 0.86 -0.75 4.36 4.75 2dlyA1 GLN 38 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 2dlyA1 GLN 38 HB3 0.03 -0.09 0.12 -0.04 2.02 2.03 2dlyA1 GLN 38 HG2 0.02 -0.09 0.05 -0.04 2.40 2.34 2dlyA1 GLN 38 HG3 0.03 0.31 -0.32 -0.04 2.39 2.37 2dlyA1 GLN 38 HE21 0.04 0.16 -0.07 -0.04 6.97 7.06 2dlyA1 GLN 38 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.58 2dlyA1 THR 39 H 0.03 0.13 0.14 -0.55 8.28 8.03 2dlyA1 THR 39 HA 0.03 -0.07 0.28 -0.75 4.39 3.88 2dlyA1 THR 39 HB 0.02 0.05 0.19 -0.04 4.32 4.55 2dlyA1 THR 39 HG23 0.02 0.06 0.01 -0.04 1.22 1.27 2dlyA1 GLY 40 H 0.06 0.57 0.35 -0.55 8.43 8.87 2dlyA1 GLY 40 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 2dlyA1 GLY 40 HA3 0.09 0.16 0.98 -0.51 4.01 4.72 2dlyA1 ALA 41 H 0.09 0.60 0.15 -0.55 8.40 8.69 2dlyA1 ALA 41 HA 0.11 0.35 0.48 -0.75 4.34 4.53 2dlyA1 ALA 41 HB3 0.04 -0.02 0.09 -0.04 1.41 1.49 2dlyA1 PHE 42 H -0.06 0.30 0.41 -0.55 8.34 8.45 2dlyA1 PHE 42 HA 0.04 0.37 1.14 -0.75 4.62 5.42 2dlyA1 PHE 42 HB2 0.05 -0.10 -0.05 -0.04 3.15 3.01 2dlyA1 PHE 42 HB3 0.03 0.07 -0.06 -0.04 3.06 3.06 2dlyA1 PHE 42 HD2 0.02 0.12 -0.10 -0.04 7.28 7.27 2dlyA1 PHE 42 HE2 -0.29 -0.04 -0.40 -0.04 7.38 6.62 2dlyA1 PHE 42 HZ -0.04 0.03 -0.16 -0.04 7.32 7.10 2dlyA1 LEU 43 H 0.18 0.34 0.17 -0.55 8.37 8.51 2dlyA1 LEU 43 HA 0.24 0.08 0.74 -0.75 4.35 4.66 2dlyA1 LEU 43 HB2 -0.51 0.17 0.05 -0.04 1.64 1.31 2dlyA1 LEU 43 HB3 -0.23 -0.00 -0.29 -0.04 1.64 1.07 2dlyA1 LEU 43 HG -0.14 -0.05 0.13 -0.04 1.64 1.54 2dlyA1 LEU 43 HD13 -0.33 0.00 -0.37 -0.04 0.93 0.19 2dlyA1 LEU 43 HD23 -0.48 0.01 -0.08 -0.04 0.89 0.29 2dlyA1 ILE 44 H 0.51 0.55 0.25 -0.55 8.25 9.01 2dlyA1 ILE 44 HA 0.17 0.34 1.04 -0.75 4.18 4.98 2dlyA1 ILE 44 HB 0.59 -0.03 0.04 -0.04 1.89 2.45 2dlyA1 ILE 44 HG12 -0.35 -0.05 -0.11 -0.04 1.49 0.94 2dlyA1 ILE 44 HG13 0.06 -0.01 -0.15 -0.04 1.21 1.07 2dlyA1 ILE 44 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.95 2dlyA1 ILE 44 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.82 2dlyA1 ARG 45 H 0.17 0.38 0.37 -0.55 8.46 8.82 2dlyA1 ARG 45 HA -0.01 0.27 0.81 -0.75 4.34 4.66 2dlyA1 ARG 45 HB2 -0.02 -0.16 0.06 -0.04 1.90 1.74 2dlyA1 ARG 45 HB3 -0.00 0.07 -0.20 -0.04 1.80 1.63 2dlyA1 ARG 45 HG2 0.06 0.10 0.05 -0.04 1.67 1.83 2dlyA1 ARG 45 HG3 0.02 -0.04 -0.29 -0.04 1.67 1.32 2dlyA1 ARG 45 HD2 -0.01 0.24 -0.41 -0.04 3.22 3.00 2dlyA1 ARG 45 HD3 -0.03 0.03 -0.27 -0.04 3.22 2.91 2dlyA1 GLU 46 H -0.06 0.56 0.47 -0.55 8.60 9.03 2dlyA1 GLU 46 HA -0.45 0.17 0.87 -0.75 4.29 4.12 2dlyA1 GLU 46 HB2 -0.10 -0.03 -0.05 -0.04 2.09 1.86 2dlyA1 GLU 46 HB3 -0.19 0.08 -0.01 -0.04 1.99 1.83 2dlyA1 GLU 46 HG2 -0.78 0.05 -0.03 -0.04 2.34 1.55 2dlyA1 GLU 46 HG3 0.10 -0.06 -0.14 -0.04 2.34 2.20 2dlyA1 SER 47 H -0.20 0.51 0.14 -0.55 8.46 8.36 2dlyA1 SER 47 HA -0.04 -0.12 0.25 -0.75 4.49 3.82 2dlyA1 SER 47 HB2 -0.04 -0.05 -0.15 -0.04 3.95 3.67 2dlyA1 SER 47 HB3 -0.08 0.30 0.01 -0.04 3.93 4.11 2dlyA1 GLU 48 H -0.04 -0.04 0.16 -0.55 8.60 8.14 2dlyA1 GLU 48 HA -0.04 0.24 0.59 -0.75 4.29 4.33 2dlyA1 GLU 48 HB2 -0.03 0.08 -0.03 -0.04 2.09 2.07 2dlyA1 GLU 48 HB3 -0.03 -0.14 0.11 -0.04 1.99 1.89 2dlyA1 GLU 48 HG2 -0.02 0.05 -0.23 -0.04 2.34 2.10 2dlyA1 GLU 48 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.25 2dlyA1 SER 49 H -0.03 -0.04 0.06 -0.55 8.46 7.91 2dlyA1 SER 49 HA -0.02 0.09 0.39 -0.75 4.49 4.20 2dlyA1 SER 49 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 2dlyA1 SER 49 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.89 2dlyA1 GLN 50 H -0.03 -0.02 -0.25 -0.55 8.47 7.63 2dlyA1 GLN 50 HA -0.01 0.22 0.88 -0.75 4.36 4.68 2dlyA1 GLN 50 HB2 -0.00 -0.01 -0.09 -0.04 2.15 2.01 2dlyA1 GLN 50 HB3 -0.01 -0.07 -0.04 -0.04 2.02 1.86 2dlyA1 GLN 50 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.31 2dlyA1 GLN 50 HG3 -0.00 0.20 -0.02 -0.04 2.39 2.53 2dlyA1 GLN 50 HE21 0.00 -0.11 0.15 -0.04 6.97 6.97 2dlyA1 GLN 50 HE22 0.00 0.01 0.06 -0.04 7.69 7.73 2dlyA1 LYS 51 H -0.01 0.12 0.11 -0.55 8.42 8.08 2dlyA1 LYS 51 HA -0.06 0.27 0.64 -0.75 4.32 4.41 2dlyA1 LYS 51 HB2 -0.01 0.05 0.05 -0.04 1.87 1.91 2dlyA1 LYS 51 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 2dlyA1 LYS 51 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2dlyA1 LYS 51 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2dlyA1 LYS 51 HD2 -0.05 0.04 0.03 -0.04 1.69 1.67 2dlyA1 LYS 51 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.62 2dlyA1 LYS 51 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dlyA1 LYS 51 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dlyA1 GLY 52 H -0.12 0.22 0.09 -0.55 8.43 8.08 2dlyA1 GLY 52 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 2dlyA1 GLY 52 HA3 0.04 0.16 0.68 -0.51 4.01 4.38 2dlyA1 ASP 53 H -0.05 0.23 -0.70 -0.55 8.40 7.34 2dlyA1 ASP 53 HA 0.16 0.09 0.41 -0.75 4.63 4.54 2dlyA1 ASP 53 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.56 2dlyA1 ASP 53 HB3 0.05 0.05 0.07 -0.04 2.70 2.83 2dlyA1 PHE 54 H 0.28 0.37 0.33 -0.55 8.34 8.76 2dlyA1 PHE 54 HA 0.06 0.27 1.15 -0.75 4.62 5.35 2dlyA1 PHE 54 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.13 2dlyA1 PHE 54 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 2dlyA1 PHE 54 HD2 0.22 -0.00 -0.18 -0.04 7.28 7.27 2dlyA1 PHE 54 HE2 0.44 -0.04 -0.05 -0.04 7.38 7.70 2dlyA1 PHE 54 HZ 0.17 -0.18 0.01 -0.04 7.32 7.28 2dlyA1 SER 55 H 0.21 0.55 0.34 -0.55 8.46 9.01 2dlyA1 SER 55 HA 0.13 0.18 0.99 -0.75 4.49 5.05 2dlyA1 SER 55 HB2 0.11 0.00 -0.09 -0.04 3.95 3.93 2dlyA1 SER 55 HB3 0.07 -0.02 -0.20 -0.04 3.93 3.74 2dlyA1 LEU 56 H 0.17 0.64 0.26 -0.55 8.37 8.90 2dlyA1 LEU 56 HA 0.14 0.15 0.74 -0.75 4.35 4.63 2dlyA1 LEU 56 HB2 0.08 -0.04 0.00 -0.04 1.64 1.64 2dlyA1 LEU 56 HB3 0.27 0.04 0.22 -0.04 1.64 2.14 2dlyA1 LEU 56 HG 0.26 0.03 -0.35 -0.04 1.64 1.54 2dlyA1 LEU 56 HD13 0.23 -0.00 -0.17 -0.04 0.93 0.95 2dlyA1 LEU 56 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2dlyA1 SER 57 H 0.11 0.76 0.29 -0.55 8.46 9.08 2dlyA1 SER 57 HA -0.03 0.21 0.77 -0.75 4.49 4.69 2dlyA1 SER 57 HB2 -0.04 0.08 0.14 -0.04 3.95 4.08 2dlyA1 SER 57 HB3 -0.12 -0.02 -0.12 -0.04 3.93 3.63 2dlyA1 VAL 58 H 0.07 0.44 0.26 -0.55 8.24 8.46 2dlyA1 VAL 58 HA 0.14 0.36 1.07 -0.75 4.13 4.95 2dlyA1 VAL 58 HB 0.25 -0.04 0.03 -0.04 2.12 2.32 2dlyA1 VAL 58 HG13 0.09 0.01 -0.34 -0.04 0.97 0.69 2dlyA1 VAL 58 HG23 0.14 -0.01 -0.20 -0.04 0.95 0.83 2dlyA1 LEU 59 H 0.08 0.65 0.11 -0.55 8.37 8.66 2dlyA1 LEU 59 HA 0.00 0.38 0.85 -0.75 4.35 4.83 2dlyA1 LEU 59 HB2 0.02 0.06 -0.09 -0.04 1.64 1.59 2dlyA1 LEU 59 HB3 0.05 -0.05 0.07 -0.04 1.64 1.67 2dlyA1 LEU 59 HG 0.02 -0.35 -0.33 -0.04 1.64 0.94 2dlyA1 LEU 59 HD13 0.01 -0.01 -0.45 -0.04 0.93 0.43 2dlyA1 LEU 59 HD23 0.04 0.08 -0.36 -0.04 0.89 0.60 2dlyA1 ASP 60 H 0.00 0.77 0.15 -0.55 8.40 8.77 2dlyA1 ASP 60 HA 0.02 0.11 0.86 -0.75 4.63 4.87 2dlyA1 ASP 60 HB2 0.03 0.03 -0.15 -0.04 2.71 2.58 2dlyA1 ASP 60 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2dlyA1 GLU 61 H 0.02 0.12 0.03 -0.55 8.60 8.22 2dlyA1 GLU 61 HA 0.01 0.06 0.35 -0.75 4.29 3.95 2dlyA1 GLU 61 HB2 0.01 0.19 0.41 -0.04 2.09 2.65 2dlyA1 GLU 61 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 2dlyA1 GLU 61 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 2dlyA1 GLU 61 HG3 0.01 -0.05 -0.69 -0.04 2.34 1.57 2dlyA1 GLY 62 H 0.01 0.04 -0.12 -0.55 8.43 7.82 2dlyA1 GLY 62 HA2 0.01 0.14 0.23 -0.51 4.01 3.88 2dlyA1 GLY 62 HA3 0.00 0.18 0.58 -0.51 4.01 4.27 2dlyA1 VAL 63 H -0.00 0.06 -0.85 -0.55 8.24 6.90 2dlyA1 VAL 63 HA -0.02 0.16 0.70 -0.75 4.13 4.22 2dlyA1 VAL 63 HB -0.01 0.09 -0.06 -0.04 2.12 2.10 2dlyA1 VAL 63 HG13 -0.01 -0.10 -0.01 -0.04 0.97 0.81 2dlyA1 VAL 63 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2dlyA1 VAL 64 H -0.05 0.18 0.09 -0.55 8.24 7.90 2dlyA1 VAL 64 HA -0.11 0.37 0.87 -0.75 4.13 4.51 2dlyA1 VAL 64 HB -0.16 -0.05 0.12 -0.04 2.12 1.99 2dlyA1 VAL 64 HG13 -0.41 0.00 -0.23 -0.04 0.97 0.29 2dlyA1 VAL 64 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2dlyA1 LYS 65 H -0.13 0.75 0.22 -0.55 8.42 8.71 2dlyA1 LYS 65 HA -0.27 0.09 0.73 -0.75 4.32 4.11 2dlyA1 LYS 65 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 2dlyA1 LYS 65 HB3 -0.83 -0.01 -0.02 -0.04 1.79 0.89 2dlyA1 LYS 65 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.33 2dlyA1 LYS 65 HG3 -0.15 0.03 -0.03 -0.04 1.46 1.26 2dlyA1 LYS 65 HD2 -0.05 -0.03 -0.29 -0.04 1.69 1.28 2dlyA1 LYS 65 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 2dlyA1 LYS 65 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2dlyA1 LYS 65 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 2dlyA1 HIS 66 H -0.21 0.21 0.16 -0.55 8.41 8.02 2dlyA1 HIS 66 HA -0.09 0.11 0.55 -0.75 4.63 4.45 2dlyA1 HIS 66 HB2 -0.10 0.00 0.17 -0.04 3.26 3.30 2dlyA1 HIS 66 HB3 -0.05 -0.04 -0.05 -0.04 3.20 3.02 2dlyA1 HIS 66 HD2 -0.03 -0.01 -0.12 -0.04 6.97 6.76 2dlyA1 HIS 66 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 2dlyA1 TYR 67 H 0.11 0.52 0.20 -0.55 8.29 8.57 2dlyA1 TYR 67 HA 0.05 0.16 0.93 -0.75 4.56 4.95 2dlyA1 TYR 67 HB2 0.08 -0.01 0.26 -0.04 3.06 3.35 2dlyA1 TYR 67 HB3 0.06 0.02 0.03 -0.04 2.98 3.05 2dlyA1 TYR 67 HD2 0.01 0.16 0.07 -0.04 7.15 7.34 2dlyA1 TYR 67 HE2 -0.03 -0.00 0.00 -0.04 6.85 6.77 2dlyA1 ARG 68 H 0.11 0.22 0.14 -0.55 8.46 8.37 2dlyA1 ARG 68 HA 0.09 0.03 0.52 -0.75 4.34 4.23 2dlyA1 ARG 68 HB2 0.05 0.00 0.12 -0.04 1.90 2.03 2dlyA1 ARG 68 HB3 0.05 0.01 0.21 -0.04 1.80 2.03 2dlyA1 ARG 68 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2dlyA1 ARG 68 HG3 0.03 0.01 -0.31 -0.04 1.67 1.37 2dlyA1 ARG 68 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.15 2dlyA1 ARG 68 HD3 0.06 0.06 0.05 -0.04 3.22 3.35 2dlyA1 ILE 69 H 0.12 0.49 0.44 -0.55 8.25 8.75 2dlyA1 ILE 69 HA 0.10 0.10 0.64 -0.75 4.18 4.26 2dlyA1 ILE 69 HB 0.21 -0.03 0.13 -0.04 1.89 2.16 2dlyA1 ILE 69 HG12 0.11 -0.01 -0.11 -0.04 1.49 1.44 2dlyA1 ILE 69 HG13 0.13 0.13 0.03 -0.04 1.21 1.46 2dlyA1 ILE 69 HG23 0.15 -0.02 -0.17 -0.04 0.93 0.85 2dlyA1 ILE 69 HD13 -0.15 -0.04 -0.27 -0.04 0.88 0.37 2dlyA1 ARG 70 H -0.24 0.38 0.27 -0.55 8.46 8.32 2dlyA1 ARG 70 HA 0.05 0.07 0.63 -0.75 4.34 4.34 2dlyA1 ARG 70 HB2 -0.91 0.08 0.10 -0.04 1.90 1.13 2dlyA1 ARG 70 HB3 0.07 0.01 0.08 -0.04 1.80 1.91 2dlyA1 ARG 70 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 2dlyA1 ARG 70 HG3 -0.12 0.10 -0.02 -0.04 1.67 1.59 2dlyA1 ARG 70 HD2 0.12 -0.00 0.01 -0.04 3.22 3.30 2dlyA1 ARG 70 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 2dlyA1 ARG 71 H 0.15 0.17 0.22 -0.55 8.46 8.45 2dlyA1 ARG 71 HA 0.19 0.20 1.07 -0.75 4.34 5.05 2dlyA1 ARG 71 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 2dlyA1 ARG 71 HB3 -0.14 0.18 0.16 -0.04 1.80 1.96 2dlyA1 ARG 71 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 2dlyA1 ARG 71 HG3 0.30 -0.10 -0.49 -0.04 1.67 1.33 2dlyA1 ARG 71 HD2 0.24 0.00 -0.11 -0.04 3.22 3.31 2dlyA1 ARG 71 HD3 0.46 0.03 -0.19 -0.04 3.22 3.49 2dlyA1 LEU 72 H 0.04 0.34 0.09 -0.55 8.37 8.29 2dlyA1 LEU 72 HA 0.05 0.24 0.80 -0.75 4.35 4.69 2dlyA1 LEU 72 HB2 -0.04 -0.15 0.02 -0.04 1.64 1.42 2dlyA1 LEU 72 HB3 -0.05 -0.14 0.18 -0.04 1.64 1.58 2dlyA1 LEU 72 HG -0.23 0.05 -0.06 -0.04 1.64 1.36 2dlyA1 LEU 72 HD13 -0.11 -0.00 -0.41 -0.04 0.93 0.37 2dlyA1 LEU 72 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 2dlyA1 ASP 73 H -0.02 0.08 0.16 -0.55 8.40 8.07 2dlyA1 ASP 73 HA -0.01 0.27 0.81 -0.75 4.63 4.94 2dlyA1 ASP 73 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2dlyA1 ASP 73 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 2dlyA1 GLU 74 H -0.04 -0.19 0.07 -0.55 8.60 7.90 2dlyA1 GLU 74 HA -0.02 0.28 0.91 -0.75 4.29 4.71 2dlyA1 GLU 74 HB2 -0.03 0.06 0.07 -0.04 2.09 2.14 2dlyA1 GLU 74 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 2dlyA1 GLU 74 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 2dlyA1 GLU 74 HG3 -0.06 -0.22 0.05 -0.04 2.34 2.07 2dlyA1 GLY 75 H -0.05 -0.23 -0.07 -0.55 8.43 7.54 2dlyA1 GLY 75 HA2 -0.03 0.23 0.72 -0.51 4.01 4.41 2dlyA1 GLY 75 HA3 -0.05 -0.06 0.32 -0.51 4.01 3.72 2dlyA1 GLY 76 H -0.01 0.10 0.01 -0.55 8.43 7.97 2dlyA1 GLY 76 HA2 -0.28 0.16 0.62 -0.51 4.01 4.00 2dlyA1 GLY 76 HA3 -0.11 0.15 0.46 -0.51 4.01 4.00 2dlyA1 PHE 77 H 0.25 0.24 -0.08 -0.55 8.34 8.19 2dlyA1 PHE 77 HA 0.24 0.38 1.04 -0.75 4.62 5.53 2dlyA1 PHE 77 HB2 0.22 -0.14 -0.22 -0.04 3.15 2.97 2dlyA1 PHE 77 HB3 0.14 0.06 -0.09 -0.04 3.06 3.13 2dlyA1 PHE 77 HD2 0.11 0.02 -0.28 -0.04 7.28 7.09 2dlyA1 PHE 77 HE2 0.20 0.07 0.03 -0.04 7.38 7.63 2dlyA1 PHE 77 HZ 0.07 -0.03 0.00 -0.04 7.32 7.32 2dlyA1 PHE 78 H 0.33 0.76 0.19 -0.55 8.34 9.06 2dlyA1 PHE 78 HA 0.30 -0.01 0.62 -0.75 4.62 4.77 2dlyA1 PHE 78 HB2 -0.04 0.43 0.19 -0.04 3.15 3.68 2dlyA1 PHE 78 HB3 0.03 -0.08 -0.30 -0.04 3.06 2.67 2dlyA1 PHE 78 HD2 0.05 -0.01 -0.60 -0.04 7.28 6.68 2dlyA1 PHE 78 HE2 0.05 -0.06 -0.24 -0.04 7.38 7.08 2dlyA1 PHE 78 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 2dlyA1 LEU 79 H 0.34 0.17 0.12 -0.55 8.37 8.46 2dlyA1 LEU 79 HA 0.05 0.19 0.71 -0.75 4.35 4.54 2dlyA1 LEU 79 HB2 0.46 -0.05 0.05 -0.04 1.64 2.06 2dlyA1 LEU 79 HB3 0.18 0.04 0.01 -0.04 1.64 1.83 2dlyA1 LEU 79 HG 0.09 0.02 0.03 -0.04 1.64 1.74 2dlyA1 LEU 79 HD13 0.28 -0.02 -0.26 -0.04 0.93 0.88 2dlyA1 LEU 79 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.55 2dlyA1 THR 80 H 0.26 0.16 -0.05 -0.55 8.28 8.10 2dlyA1 THR 80 HA 0.19 0.15 0.74 -0.75 4.39 4.71 2dlyA1 THR 80 HB 0.11 0.12 -0.13 -0.04 4.32 4.38 2dlyA1 THR 80 HG23 0.13 0.03 0.09 -0.04 1.22 1.43 2dlyA1 ARG 81 H 0.38 0.20 0.05 -0.55 8.46 8.53 2dlyA1 ARG 81 HA -0.19 0.05 0.22 -0.75 4.34 3.66 2dlyA1 ARG 81 HB2 0.16 0.00 0.11 -0.04 1.90 2.13 2dlyA1 ARG 81 HB3 0.03 0.02 -0.04 -0.04 1.80 1.77 2dlyA1 ARG 81 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.57 2dlyA1 ARG 81 HG3 -0.16 0.03 -0.02 -0.04 1.67 1.48 2dlyA1 ARG 81 HD2 -0.45 -0.01 -0.03 -0.04 3.22 2.68 2dlyA1 ARG 81 HD3 0.08 -0.00 -0.00 -0.04 3.22 3.26 2dlyA1 ARG 82 H 0.06 -0.06 -0.59 -0.55 8.46 7.32 2dlyA1 ARG 82 HA -0.04 0.01 0.31 -0.75 4.34 3.87 2dlyA1 ARG 82 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 2dlyA1 ARG 82 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 2dlyA1 ARG 82 HG2 0.02 0.00 0.00 -0.04 1.67 1.65 2dlyA1 ARG 82 HG3 0.05 -0.08 -0.02 -0.04 1.67 1.57 2dlyA1 ARG 82 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 2dlyA1 ARG 82 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 2dlyA1 LYS 83 H -0.04 0.41 -0.03 -0.55 8.42 8.21 2dlyA1 LYS 83 HA -0.29 0.18 0.96 -0.75 4.32 4.42 2dlyA1 LYS 83 HB2 -0.29 0.02 -0.06 -0.04 1.87 1.49 2dlyA1 LYS 83 HB3 -0.33 -0.06 0.05 -0.04 1.79 1.41 2dlyA1 LYS 83 HG2 -1.16 -0.03 -0.05 -0.04 1.46 0.17 2dlyA1 LYS 83 HG3 -1.25 0.02 -0.17 -0.04 1.46 0.01 2dlyA1 LYS 83 HD2 -0.74 0.05 0.06 -0.04 1.69 1.02 2dlyA1 LYS 83 HD3 -0.44 0.07 0.13 -0.04 1.68 1.40 2dlyA1 LYS 83 HE2 -0.60 -0.02 -0.02 -0.04 2.99 2.31 2dlyA1 LYS 83 HE3 -1.44 -0.01 -0.00 -0.04 2.99 1.49 2dlyA1 VAL 84 H -0.51 0.24 0.18 -0.55 8.24 7.60 2dlyA1 VAL 84 HA -0.22 0.06 0.86 -0.75 4.13 4.08 2dlyA1 VAL 84 HB -0.22 -0.01 -0.01 -0.04 2.12 1.84 2dlyA1 VAL 84 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.78 2dlyA1 VAL 84 HG23 -0.34 0.02 -0.42 -0.04 0.95 0.17 2dlyA1 PHE 85 H 0.08 0.68 0.33 -0.55 8.34 8.88 2dlyA1 PHE 85 HA -0.04 0.24 0.89 -0.75 4.62 4.96 2dlyA1 PHE 85 HB2 0.19 0.03 -0.12 -0.04 3.15 3.21 2dlyA1 PHE 85 HB3 0.05 -0.21 -0.04 -0.04 3.06 2.81 2dlyA1 PHE 85 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 2dlyA1 PHE 85 HE2 -0.73 -0.03 -0.01 -0.04 7.38 6.56 2dlyA1 PHE 85 HZ -1.19 -0.00 0.01 -0.04 7.32 6.10 2dlyA1 SER 86 H 0.27 0.05 0.14 -0.55 8.46 8.37 2dlyA1 SER 86 HA 0.12 0.23 0.84 -0.75 4.49 4.92 2dlyA1 SER 86 HB2 0.11 -0.08 0.15 -0.04 3.95 4.10 2dlyA1 SER 86 HB3 0.10 0.05 -0.02 -0.04 3.93 4.01 2dlyA1 THR 87 H 0.19 0.03 0.21 -0.55 8.28 8.16 2dlyA1 THR 87 HA 0.37 0.32 0.91 -0.75 4.39 5.23 2dlyA1 THR 87 HB 0.06 -0.01 0.13 -0.04 4.32 4.46 2dlyA1 THR 87 HG23 0.12 0.10 -0.15 -0.04 1.22 1.26 2dlyA1 LEU 88 H -0.27 0.26 0.12 -0.55 8.37 7.93 2dlyA1 LEU 88 HA -0.37 0.09 0.26 -0.75 4.35 3.59 2dlyA1 LEU 88 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2dlyA1 LEU 88 HB3 0.05 0.08 0.00 -0.04 1.64 1.73 2dlyA1 LEU 88 HG -1.14 -0.03 0.05 -0.04 1.64 0.48 2dlyA1 LEU 88 HD13 -0.55 0.03 -0.06 -0.04 0.93 0.31 2dlyA1 LEU 88 HD23 -0.94 0.02 -0.06 -0.04 0.89 -0.14 2dlyA1 ASN 89 H 0.05 -0.03 -0.69 -0.55 8.53 7.31 2dlyA1 ASN 89 HA 0.17 0.16 0.43 -0.75 4.76 4.77 2dlyA1 ASN 89 HB2 0.11 -0.02 0.07 -0.04 2.88 3.00 2dlyA1 ASN 89 HB3 0.06 -0.06 0.11 -0.04 2.79 2.86 2dlyA1 ASN 89 HD21 0.16 -0.05 -0.01 -0.04 7.03 7.08 2dlyA1 ASN 89 HD22 0.15 0.09 -0.01 -0.04 7.74 7.92 2dlyA1 GLU 90 H 0.02 0.09 0.07 -0.55 8.60 8.24 2dlyA1 GLU 90 HA -0.05 0.12 0.39 -0.75 4.29 3.99 2dlyA1 GLU 90 HB2 0.12 -0.14 0.10 -0.04 2.09 2.13 2dlyA1 GLU 90 HB3 0.09 0.11 0.14 -0.04 1.99 2.30 2dlyA1 GLU 90 HG2 0.05 0.07 0.08 -0.04 2.34 2.50 2dlyA1 GLU 90 HG3 0.07 -0.13 0.17 -0.04 2.34 2.42 2dlyA1 PHE 91 H -0.15 0.21 -0.89 -0.55 8.34 6.95 2dlyA1 PHE 91 HA -2.42 0.05 0.38 -0.75 4.62 1.89 2dlyA1 PHE 91 HB2 -0.21 -0.07 -0.16 -0.04 3.15 2.67 2dlyA1 PHE 91 HB3 -0.40 0.19 0.04 -0.04 3.06 2.86 2dlyA1 PHE 91 HD2 -0.08 0.04 -0.45 -0.04 7.28 6.75 2dlyA1 PHE 91 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 2dlyA1 PHE 91 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 2dlyA1 VAL 92 H -0.28 0.44 -0.05 -0.55 8.24 7.80 2dlyA1 VAL 92 HA -0.25 0.11 0.70 -0.75 4.13 3.93 2dlyA1 VAL 92 HB -0.57 0.07 0.12 -0.04 2.12 1.69 2dlyA1 VAL 92 HG13 -0.43 0.01 -0.10 -0.04 0.97 0.40 2dlyA1 VAL 92 HG23 -0.61 0.02 -0.04 -0.04 0.95 0.29 2dlyA1 ASN 93 H -0.21 0.52 0.07 -0.55 8.53 8.37 2dlyA1 ASN 93 HA -0.07 0.10 0.33 -0.75 4.76 4.36 2dlyA1 ASN 93 HB2 -0.07 -0.09 0.06 -0.04 2.88 2.74 2dlyA1 ASN 93 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.75 2dlyA1 ASN 93 HD21 -0.07 0.32 0.18 -0.04 7.03 7.43 2dlyA1 ASN 93 HD22 0.09 -0.06 -0.00 -0.04 7.74 7.72 2dlyA1 TYR 94 H -0.24 0.10 -0.74 -0.55 8.29 6.86 2dlyA1 TYR 94 HA -0.11 0.12 0.57 -0.75 4.56 4.39 2dlyA1 TYR 94 HB2 -0.05 0.06 0.08 -0.04 3.06 3.11 2dlyA1 TYR 94 HB3 -0.50 -0.04 0.13 -0.04 2.98 2.53 2dlyA1 TYR 94 HD2 -0.25 -0.00 -0.05 -0.04 7.15 6.82 2dlyA1 TYR 94 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 2dlyA1 TYR 95 H -0.28 0.22 0.03 -0.55 8.29 7.71 2dlyA1 TYR 95 HA -0.10 0.14 0.48 -0.75 4.56 4.33 2dlyA1 TYR 95 HB2 -0.36 0.02 0.21 -0.04 3.06 2.88 2dlyA1 TYR 95 HB3 -0.25 -0.04 0.04 -0.04 2.98 2.68 2dlyA1 TYR 95 HD2 -0.45 0.12 0.12 -0.04 7.15 6.90 2dlyA1 TYR 95 HE2 -0.42 -0.01 0.01 -0.04 6.85 6.39 2dlyA1 THR 96 H -0.16 0.39 -0.32 -0.55 8.28 7.65 2dlyA1 THR 96 HA -0.16 0.19 0.33 -0.75 4.39 3.99 2dlyA1 THR 96 HB -0.06 -0.01 -0.04 -0.04 4.32 4.17 2dlyA1 THR 96 HG23 -0.15 -0.06 -0.07 -0.04 1.22 0.91 2dlyA1 THR 97 H -0.17 0.53 -0.65 -0.55 8.28 7.44 2dlyA1 THR 97 HA -0.09 0.01 0.55 -0.75 4.39 4.11 2dlyA1 THR 97 HB -0.15 -0.11 0.06 -0.04 4.32 4.08 2dlyA1 THR 97 HG23 -0.16 -0.00 0.09 -0.04 1.22 1.11 2dlyA1 THR 98 H -0.16 0.27 0.19 -0.55 8.28 8.03 2dlyA1 THR 98 HA -0.05 0.15 0.73 -0.75 4.39 4.47 2dlyA1 THR 98 HB -0.08 0.09 -0.12 -0.04 4.32 4.17 2dlyA1 THR 98 HG23 -0.13 -0.04 -0.04 -0.04 1.22 0.97 2dlyA1 SER 99 H -0.02 0.18 -0.01 -0.55 8.46 8.06 2dlyA1 SER 99 HA -0.04 0.19 0.69 -0.75 4.49 4.58 2dlyA1 SER 99 HB2 -0.11 0.12 -0.49 -0.04 3.95 3.44 2dlyA1 SER 99 HB3 -0.06 -0.07 -0.43 -0.04 3.93 3.33 2dlyA1 ASP 100 H 0.11 0.21 -0.57 -0.55 8.40 7.60 2dlyA1 ASP 100 HA 0.05 0.01 0.28 -0.75 4.63 4.22 2dlyA1 ASP 100 HB2 0.12 0.02 0.04 -0.04 2.71 2.86 2dlyA1 ASP 100 HB3 0.22 -0.02 0.12 -0.04 2.70 2.98 2dlyA1 GLY 101 H 0.02 0.15 0.21 -0.55 8.43 8.26 2dlyA1 GLY 101 HA2 0.02 -0.03 0.39 -0.51 4.01 3.87 2dlyA1 GLY 101 HA3 0.02 0.06 0.65 -0.51 4.01 4.23 2dlyA1 LEU 102 H -0.09 0.16 -0.88 -0.55 8.37 7.02 2dlyA1 LEU 102 HA -0.19 -0.05 0.32 -0.75 4.35 3.68 2dlyA1 LEU 102 HB2 -0.31 -0.05 -0.09 -0.04 1.64 1.15 2dlyA1 LEU 102 HB3 -0.32 0.07 -0.02 -0.04 1.64 1.32 2dlyA1 LEU 102 HG -0.63 -0.02 -0.03 -0.04 1.64 0.92 2dlyA1 LEU 102 HD13 -1.54 -0.01 -0.01 -0.04 0.93 -0.66 2dlyA1 LEU 102 HD23 -1.18 -0.03 0.01 -0.04 0.89 -0.35 2dlyA1 CYS 103 H 0.05 0.06 0.14 -0.55 8.50 8.21 2dlyA1 CYS 103 HA 0.03 0.11 0.40 -0.75 4.58 4.36 2dlyA1 CYS 103 HB2 0.15 -0.05 0.06 -0.04 2.97 3.09 2dlyA1 CYS 103 HB3 0.05 0.01 0.02 -0.04 2.97 3.01 2dlyA1 VAL 104 H -0.04 0.06 -0.22 -0.55 8.24 7.49 2dlyA1 VAL 104 HA -0.02 0.19 0.66 -0.75 4.13 4.20 2dlyA1 VAL 104 HB 0.01 0.04 -0.16 -0.04 2.12 1.97 2dlyA1 VAL 104 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 2dlyA1 VAL 104 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 2dlyA1 LYS 105 H -0.03 0.16 0.03 -0.55 8.42 8.02 2dlyA1 LYS 105 HA -0.11 0.08 0.49 -0.75 4.32 4.02 2dlyA1 LYS 105 HB2 -0.04 -0.13 -0.08 -0.04 1.87 1.57 2dlyA1 LYS 105 HB3 -0.04 0.01 -0.05 -0.04 1.79 1.67 2dlyA1 LYS 105 HG2 -0.08 0.12 -0.44 -0.04 1.46 1.01 2dlyA1 LYS 105 HG3 -0.06 -0.23 -0.55 -0.04 1.46 0.58 2dlyA1 LYS 105 HD2 -0.04 -0.04 -0.19 -0.04 1.69 1.38 2dlyA1 LYS 105 HD3 -0.06 0.33 -0.39 -0.04 1.68 1.53 2dlyA1 LYS 105 HE2 -0.03 0.07 0.04 -0.04 2.99 3.03 2dlyA1 LYS 105 HE3 -0.04 -0.23 -0.02 -0.04 2.99 2.67 2dlyA1 LEU 106 H -0.19 0.11 -0.14 -0.55 8.37 7.61 2dlyA1 LEU 106 HA -0.16 0.08 0.35 -0.75 4.35 3.87 2dlyA1 LEU 106 HB2 -0.46 0.01 0.01 -0.04 1.64 1.16 2dlyA1 LEU 106 HB3 -1.43 0.00 -0.10 -0.04 1.64 0.07 2dlyA1 LEU 106 HG -0.35 -0.01 -0.03 -0.04 1.64 1.21 2dlyA1 LEU 106 HD13 -0.63 -0.02 -0.01 -0.04 0.93 0.23 2dlyA1 LEU 106 HD23 -0.34 0.00 -0.12 -0.04 0.89 0.39 2dlyA1 GLU 107 H 0.10 0.16 0.23 -0.55 8.60 8.55 2dlyA1 GLU 107 HA 0.05 0.18 0.66 -0.75 4.29 4.43 2dlyA1 GLU 107 HB2 0.11 -0.13 0.21 -0.04 2.09 2.23 2dlyA1 GLU 107 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 2dlyA1 GLU 107 HG2 0.03 0.21 0.04 -0.04 2.34 2.57 2dlyA1 GLU 107 HG3 0.04 0.13 0.16 -0.04 2.34 2.64 2dlyA1 LYS 108 H 0.24 0.13 0.02 -0.55 8.42 8.26 2dlyA1 LYS 108 HA 0.26 0.21 0.78 -0.75 4.32 4.81 2dlyA1 LYS 108 HB2 0.09 -0.04 -0.06 -0.04 1.87 1.82 2dlyA1 LYS 108 HB3 0.09 0.06 0.06 -0.04 1.79 1.96 2dlyA1 LYS 108 HG2 0.09 0.10 -0.14 -0.04 1.46 1.48 2dlyA1 LYS 108 HG3 0.10 -0.14 -0.50 -0.04 1.46 0.88 2dlyA1 LYS 108 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 2dlyA1 LYS 108 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2dlyA1 LYS 108 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 2dlyA1 LYS 108 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.91 2dlyA1 PRO 109 HA -1.11 0.06 0.57 -0.51 4.44 3.44 2dlyA1 PRO 109 HB2 0.02 0.17 -0.06 -0.04 2.28 2.36 2dlyA1 PRO 109 HB3 0.07 -0.11 0.13 -0.04 2.02 2.07 2dlyA1 PRO 109 HG2 0.04 0.10 0.10 -0.04 2.03 2.23 2dlyA1 PRO 109 HG3 0.19 -0.03 0.10 -0.04 2.03 2.26 2dlyA1 PRO 109 HD2 0.10 0.11 0.22 -0.04 3.68 4.06 2dlyA1 PRO 109 HD3 0.22 0.13 0.15 -0.04 3.65 4.12 2dlyA1 CYS 110 H -0.20 0.61 0.33 -0.55 8.50 8.69 2dlyA1 CYS 110 HA -0.01 -0.03 0.31 -0.75 4.58 4.10 2dlyA1 CYS 110 HB2 -0.09 -0.01 -0.11 -0.04 2.97 2.72 2dlyA1 CYS 110 HB3 0.03 0.07 -0.07 -0.04 2.97 2.96 2dlyA1 LEU 111 H 0.01 0.07 0.10 -0.55 8.37 8.00 2dlyA1 LEU 111 HA 0.00 0.17 0.57 -0.75 4.35 4.34 2dlyA1 LEU 111 HB2 -0.11 0.00 0.06 -0.04 1.64 1.55 2dlyA1 LEU 111 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.42 2dlyA1 LEU 111 HG 0.00 0.07 -0.08 -0.04 1.64 1.59 2dlyA1 LEU 111 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2dlyA1 LEU 111 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2dlyA1 LYS 112 H -0.05 0.12 0.04 -0.55 8.42 7.98 2dlyA1 LYS 112 HA 0.02 0.21 0.90 -0.75 4.32 4.70 2dlyA1 LYS 112 HB2 -0.12 -0.07 0.13 -0.04 1.87 1.77 2dlyA1 LYS 112 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 2dlyA1 LYS 112 HG2 -0.52 0.02 -0.02 -0.04 1.46 0.90 2dlyA1 LYS 112 HG3 -0.31 0.08 -0.28 -0.04 1.46 0.92 2dlyA1 LYS 112 HD2 -0.24 -0.08 0.01 -0.04 1.69 1.34 2dlyA1 LYS 112 HD3 -0.23 -0.07 0.01 -0.04 1.68 1.35 2dlyA1 LYS 112 HE2 -0.64 -0.06 0.05 -0.04 2.99 2.29 2dlyA1 LYS 112 HE3 -0.55 0.14 0.15 -0.04 2.99 2.69 2dlyA1 ILE 113 H -0.03 0.19 -0.03 -0.55 8.25 7.83 2dlyA1 ILE 113 HA -0.08 0.02 0.50 -0.75 4.18 3.86 2dlyA1 ILE 113 HB -0.05 0.01 -0.01 -0.04 1.89 1.81 2dlyA1 ILE 113 HG12 -0.21 -0.01 -0.06 -0.04 1.49 1.17 2dlyA1 ILE 113 HG13 -0.25 0.04 -0.03 -0.04 1.21 0.93 2dlyA1 ILE 113 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2dlyA1 ILE 113 HD13 -0.49 -0.01 -0.05 -0.04 0.88 0.29 2dlyA1 GLN 114 H -0.03 0.09 0.17 -0.55 8.47 8.14 2dlyA1 GLN 114 HA -0.03 0.12 0.64 -0.75 4.36 4.34 2dlyA1 GLN 114 HB2 -0.02 0.07 -0.11 -0.04 2.15 2.06 2dlyA1 GLN 114 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 2dlyA1 GLN 114 HG2 -0.03 0.01 0.12 -0.04 2.40 2.46 2dlyA1 GLN 114 HG3 -0.01 -0.04 0.14 -0.04 2.39 2.43 2dlyA1 GLN 114 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2dlyA1 GLN 114 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.59 2dlyA1 VAL 115 H -0.02 0.13 0.16 -0.55 8.24 7.96 2dlyA1 VAL 115 HA -0.00 0.17 0.88 -0.75 4.13 4.43 2dlyA1 VAL 115 HB -0.01 0.05 0.16 -0.04 2.12 2.27 2dlyA1 VAL 115 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2dlyA1 VAL 115 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2dlyA1 SER 116 H -0.01 0.11 0.10 -0.55 8.46 8.11 2dlyA1 SER 116 HA -0.01 0.08 0.72 -0.75 4.49 4.53 2dlyA1 SER 116 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 2dlyA1 SER 116 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2dlyA1 GLY 117 H -0.01 0.11 0.03 -0.55 8.43 8.01 2dlyA1 GLY 117 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.81 2dlyA1 GLY 117 HA3 -0.02 0.24 0.92 -0.51 4.01 4.64 2dlyA1 PRO 118 HA -0.02 0.06 0.40 -0.51 4.44 4.38 2dlyA1 PRO 118 HB2 -0.02 0.10 0.12 -0.04 2.28 2.44 2dlyA1 PRO 118 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 2dlyA1 PRO 118 HG2 -0.02 0.07 -0.06 -0.04 2.03 1.98 2dlyA1 PRO 118 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2dlyA1 PRO 118 HD2 -0.02 0.13 0.18 -0.04 3.68 3.94 2dlyA1 PRO 118 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 2dlyA1 SER 119 H -0.02 0.08 0.17 -0.55 8.46 8.14 2dlyA1 SER 119 HA -0.04 0.25 0.87 -0.75 4.49 4.81 2dlyA1 SER 119 HB2 -0.03 0.05 0.03 -0.04 3.95 3.96 2dlyA1 SER 119 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.91 2dlyA1 SER 120 H -0.05 0.34 0.18 -0.55 8.46 8.39 2dlyA1 SER 120 HA -0.03 0.03 0.48 -0.75 4.49 4.21 2dlyA1 SER 120 HB2 -0.03 0.14 -0.19 -0.04 3.95 3.83 2dlyA1 SER 120 HB3 -0.03 0.04 -0.15 -0.04 3.93 3.74 2dlyA1 GLY 121 H -0.03 0.10 0.04 -0.55 8.43 7.99 2dlyA1 GLY 121 HA2 -0.05 0.13 0.23 -0.51 4.01 3.81 2dlyA1 GLY 121 HA3 -0.06 0.16 0.24 -0.51 4.01 3.84