============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 15 0.900 -10.346 -24.160 -19.064 -99.200 -91.000 TRP 16 1.040 -13.217 -33.648 -17.322 -99.200 -91.000 TRP6 16 1.020 -12.068 -35.330 -18.584 -99.200 -91.000 PHE 29 1.000 -15.264 -19.305 -6.423 -99.200 -91.000 HIS 45 0.900 13.331 -23.849 -3.278 -99.200 -91.000 TYR 53 0.840 -8.981 -24.428 1.573 -99.200 -91.000 TYR 54 0.840 -17.235 -31.612 0.458 -99.200 -91.000 PHE 57 1.000 -17.797 -28.232 -7.992 -99.200 -91.000 TYR 73 0.840 -3.223 -22.696 -12.245 -99.200 -91.000 TYR 75 0.840 -8.280 -22.901 -14.839 -99.200 -91.000 TRP 85 1.040 -21.473 -35.368 -14.753 -99.200 -91.000 TRP6 85 1.020 -20.884 -35.171 -12.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jysA1 GLN 8 H 0.05 0.11 0.03 -0.55 8.47 8.11 2jysA1 GLN 8 HA 0.01 -0.03 0.23 -0.75 4.36 3.81 2jysA1 GLN 8 HB2 0.02 -0.05 0.09 -0.04 2.15 2.17 2jysA1 GLN 8 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 2jysA1 GLN 8 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.36 2jysA1 GLN 8 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 2jysA1 GLN 8 HE21 0.00 0.01 0.01 -0.04 6.97 6.94 2jysA1 GLN 8 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2jysA1 PRO 9 HA -0.53 0.05 0.58 -0.51 4.44 4.04 2jysA1 PRO 9 HB2 -0.22 0.03 0.07 -0.04 2.28 2.13 2jysA1 PRO 9 HB3 -0.45 -0.02 0.10 -0.04 2.02 1.61 2jysA1 PRO 9 HG2 -0.05 0.03 0.09 -0.04 2.03 2.05 2jysA1 PRO 9 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2jysA1 PRO 9 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2jysA1 PRO 9 HD3 0.02 0.12 0.16 -0.04 3.65 3.90 2jysA1 LEU 10 H -0.20 0.69 0.42 -0.55 8.37 8.73 2jysA1 LEU 10 HA -0.02 0.16 0.66 -0.75 4.35 4.41 2jysA1 LEU 10 HB2 0.03 -0.09 -0.12 -0.04 1.64 1.42 2jysA1 LEU 10 HB3 0.05 0.01 0.07 -0.04 1.64 1.72 2jysA1 LEU 10 HG 0.01 0.12 -0.07 -0.04 1.64 1.66 2jysA1 LEU 10 HD13 0.11 0.01 -0.01 -0.04 0.93 0.99 2jysA1 LEU 10 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2jysA1 GLU 11 H 0.03 0.14 0.18 -0.55 8.60 8.41 2jysA1 GLU 11 HA 0.02 0.24 0.94 -0.75 4.29 4.74 2jysA1 GLU 11 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 2jysA1 GLU 11 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2jysA1 GLU 11 HG2 0.01 0.06 -0.11 -0.04 2.34 2.26 2jysA1 GLU 11 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 2jysA1 ALA 12 H 0.04 0.61 0.34 -0.55 8.40 8.85 2jysA1 ALA 12 HA 0.12 0.15 0.84 -0.75 4.34 4.69 2jysA1 ALA 12 HB3 0.06 -0.02 -0.22 -0.04 1.41 1.20 2jysA1 GLU 13 H 0.15 0.50 0.29 -0.55 8.60 8.98 2jysA1 GLU 13 HA 0.06 0.45 1.12 -0.75 4.29 5.17 2jysA1 GLU 13 HB2 0.06 0.03 -0.12 -0.04 2.09 2.02 2jysA1 GLU 13 HB3 0.06 -0.18 0.16 -0.04 1.99 1.99 2jysA1 GLU 13 HG2 0.07 -0.24 -0.39 -0.04 2.34 1.73 2jysA1 GLU 13 HG3 0.07 0.21 -0.73 -0.04 2.34 1.85 2jysA1 ILE 14 H 0.03 0.82 0.26 -0.55 8.25 8.80 2jysA1 ILE 14 HA 0.06 0.19 1.07 -0.75 4.18 4.74 2jysA1 ILE 14 HB -0.86 0.03 0.07 -0.04 1.89 1.09 2jysA1 ILE 14 HG12 -0.30 0.01 -0.26 -0.04 1.49 0.90 2jysA1 ILE 14 HG13 -0.34 -0.01 -0.29 -0.04 1.21 0.53 2jysA1 ILE 14 HG23 -0.39 0.01 -0.11 -0.04 0.93 0.41 2jysA1 ILE 14 HD13 -0.94 0.01 -0.15 -0.04 0.88 -0.24 2jysA1 LYS 15 H 0.09 0.53 0.31 -0.55 8.42 8.79 2jysA1 LYS 15 HA 0.09 0.05 0.38 -0.75 4.32 4.09 2jysA1 LYS 15 HB2 0.27 0.14 -0.02 -0.04 1.87 2.21 2jysA1 LYS 15 HB3 0.13 0.02 0.22 -0.04 1.79 2.12 2jysA1 LYS 15 HG2 0.13 -0.00 0.11 -0.04 1.46 1.66 2jysA1 LYS 15 HG3 0.18 -0.09 -0.16 -0.04 1.46 1.35 2jysA1 LYS 15 HD2 0.33 0.02 -0.01 -0.04 1.69 1.98 2jysA1 LYS 15 HD3 0.15 0.01 0.03 -0.04 1.68 1.83 2jysA1 LYS 15 HE2 0.19 -0.08 0.01 -0.04 2.99 3.06 2jysA1 LYS 15 HE3 0.19 0.21 0.05 -0.04 2.99 3.40 2jysA1 GLY 16 H 0.08 0.03 -0.65 -0.55 8.43 7.35 2jysA1 GLY 16 HA2 0.06 -0.05 0.18 -0.51 4.01 3.69 2jysA1 GLY 16 HA3 0.06 0.16 0.56 -0.51 4.01 4.29 2jysA1 THR 17 H 0.16 0.76 -0.51 -0.55 8.28 8.14 2jysA1 THR 17 HA 0.11 0.06 0.58 -0.75 4.39 4.39 2jysA1 THR 17 HB 0.48 -0.04 0.14 -0.04 4.32 4.86 2jysA1 THR 17 HG23 0.19 0.01 -0.08 -0.04 1.22 1.30 2jysA1 LYS 18 H 0.08 0.17 0.21 -0.55 8.42 8.33 2jysA1 LYS 18 HA 0.07 0.17 0.93 -0.75 4.32 4.73 2jysA1 LYS 18 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 2jysA1 LYS 18 HB3 0.05 -0.01 0.17 -0.04 1.79 1.95 2jysA1 LYS 18 HG2 0.04 0.04 -0.16 -0.04 1.46 1.34 2jysA1 LYS 18 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.41 2jysA1 LYS 18 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2jysA1 LYS 18 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 2jysA1 LYS 18 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 2jysA1 LYS 18 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 2jysA1 LEU 19 H 0.06 0.70 0.43 -0.55 8.37 9.00 2jysA1 LEU 19 HA 0.07 0.12 0.75 -0.75 4.35 4.54 2jysA1 LEU 19 HB2 0.08 -0.01 -0.09 -0.04 1.64 1.58 2jysA1 LEU 19 HB3 0.12 -0.01 0.13 -0.04 1.64 1.85 2jysA1 LEU 19 HG 0.19 -0.16 -1.02 -0.04 1.64 0.61 2jysA1 LEU 19 HD13 0.43 -0.01 -0.14 -0.04 0.93 1.17 2jysA1 LEU 19 HD23 0.11 -0.01 0.06 -0.04 0.89 1.00 2jysA1 LYS 20 H 0.07 0.12 0.21 -0.55 8.42 8.26 2jysA1 LYS 20 HA 0.01 0.24 0.82 -0.75 4.32 4.63 2jysA1 LYS 20 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 2jysA1 LYS 20 HB3 -0.06 0.04 0.10 -0.04 1.79 1.83 2jysA1 LYS 20 HG2 0.00 0.06 -0.04 -0.04 1.46 1.45 2jysA1 LYS 20 HG3 0.03 -0.07 0.03 -0.04 1.46 1.42 2jysA1 LYS 20 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2jysA1 LYS 20 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2jysA1 LYS 20 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jysA1 LYS 20 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2jysA1 ALA 21 H -0.06 0.84 0.33 -0.55 8.40 8.97 2jysA1 ALA 21 HA 0.17 0.10 0.90 -0.75 4.34 4.76 2jysA1 ALA 21 HB3 0.02 -0.02 -0.26 -0.04 1.41 1.11 2jysA1 HIS 22 H 0.25 0.50 0.27 -0.55 8.41 8.88 2jysA1 HIS 22 HA 0.09 0.12 1.02 -0.75 4.63 5.10 2jysA1 HIS 22 HB2 0.21 0.03 0.12 -0.04 3.26 3.59 2jysA1 HIS 22 HB3 0.01 0.05 -0.04 -0.04 3.20 3.18 2jysA1 HIS 22 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.92 2jysA1 HIS 22 HE1 -0.21 -0.00 -0.07 -0.04 7.75 7.43 2jysA1 TRP 23 H 0.28 0.20 0.15 -0.55 7.97 8.06 2jysA1 TRP 23 HA -0.00 0.12 0.68 -0.75 4.62 4.66 2jysA1 TRP 23 HB2 -0.02 -0.00 0.04 -0.04 3.23 3.20 2jysA1 TRP 23 HB3 -0.01 0.02 0.12 -0.04 3.23 3.31 2jysA1 TRP 23 HD1 -0.09 -0.05 -0.17 -0.04 7.22 6.87 2jysA1 TRP 23 HE1 -0.17 0.08 -0.27 -0.04 10.20 9.80 2jysA1 TRP 23 HE3 -0.02 0.00 -0.14 -0.04 7.59 7.39 2jysA1 TRP 23 HZ2 -0.09 0.03 -0.05 -0.04 7.44 7.29 2jysA1 TRP 23 HZ3 -0.03 0.00 -0.03 -0.04 7.13 7.04 2jysA1 TRP 23 HH2 -0.04 0.03 -0.02 -0.04 7.19 7.12 2jysA1 ASP 24 H -0.68 0.62 0.20 -0.55 8.40 7.99 2jysA1 ASP 24 HA -0.33 0.14 0.88 -0.75 4.63 4.56 2jysA1 ASP 24 HB2 -0.23 0.06 0.12 -0.04 2.71 2.62 2jysA1 ASP 24 HB3 -0.21 -0.10 0.04 -0.04 2.70 2.39 2jysA1 SER 25 H -0.87 0.22 0.07 -0.55 8.46 7.33 2jysA1 SER 25 HA -0.78 0.09 0.43 -0.75 4.49 3.47 2jysA1 SER 25 HB2 -0.49 0.03 0.10 -0.04 3.95 3.54 2jysA1 SER 25 HB3 -0.20 -0.02 0.05 -0.04 3.93 3.72 2jysA1 GLY 26 H -0.26 -0.01 -0.32 -0.55 8.43 7.30 2jysA1 GLY 26 HA2 -0.11 0.06 0.33 -0.51 4.01 3.78 2jysA1 GLY 26 HA3 -0.12 -0.02 0.23 -0.51 4.01 3.59 2jysA1 ALA 27 H -0.25 0.27 -0.49 -0.55 8.40 7.38 2jysA1 ALA 27 HA -0.10 0.02 0.61 -0.75 4.34 4.11 2jysA1 ALA 27 HB3 -0.16 -0.01 -0.01 -0.04 1.41 1.19 2jysA1 THR 28 H -0.07 0.13 0.19 -0.55 8.28 7.98 2jysA1 THR 28 HA -0.08 0.15 0.74 -0.75 4.39 4.45 2jysA1 THR 28 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 2jysA1 THR 28 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.13 2jysA1 ILE 29 H -0.06 0.07 -0.05 -0.55 8.25 7.67 2jysA1 ILE 29 HA -0.02 0.15 0.86 -0.75 4.18 4.42 2jysA1 ILE 29 HB -0.01 -0.01 -0.16 -0.04 1.89 1.67 2jysA1 ILE 29 HG12 0.01 0.18 -0.07 -0.04 1.49 1.57 2jysA1 ILE 29 HG13 0.02 -0.04 0.15 -0.04 1.21 1.29 2jysA1 ILE 29 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 2jysA1 ILE 29 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2jysA1 THR 30 H -0.01 0.17 0.16 -0.55 8.28 8.05 2jysA1 THR 30 HA -0.09 0.10 0.46 -0.75 4.39 4.10 2jysA1 THR 30 HB -0.04 0.15 0.04 -0.04 4.32 4.43 2jysA1 THR 30 HG23 -0.27 0.01 -0.09 -0.04 1.22 0.84 2jysA1 CYS 31 H -0.14 0.61 0.38 -0.55 8.50 8.81 2jysA1 CYS 31 HA -0.08 -0.00 1.08 -0.75 4.58 4.82 2jysA1 CYS 31 HB2 -0.10 0.01 0.06 -0.04 2.97 2.90 2jysA1 CYS 31 HB3 -0.14 -0.05 -0.01 -0.04 2.97 2.73 2jysA1 VAL 32 H -0.10 0.63 0.26 -0.55 8.24 8.48 2jysA1 VAL 32 HA -0.19 0.18 0.99 -0.75 4.13 4.36 2jysA1 VAL 32 HB -0.18 0.04 0.01 -0.04 2.12 1.94 2jysA1 VAL 32 HG13 -0.28 -0.05 -0.42 -0.04 0.97 0.17 2jysA1 VAL 32 HG23 -0.09 0.01 -0.38 -0.04 0.95 0.45 2jysA1 PRO 33 HA -0.02 0.37 0.74 -0.51 4.44 5.02 2jysA1 PRO 33 HB2 0.04 -0.17 0.05 -0.04 2.28 2.16 2jysA1 PRO 33 HB3 0.04 0.29 0.06 -0.04 2.02 2.37 2jysA1 PRO 33 HG2 0.35 -0.10 0.02 -0.04 2.03 2.27 2jysA1 PRO 33 HG3 0.14 0.11 -0.09 -0.04 2.03 2.15 2jysA1 PRO 33 HD2 0.08 0.01 0.13 -0.04 3.68 3.87 2jysA1 PRO 33 HD3 -0.07 0.49 0.21 -0.04 3.65 4.24 2jysA1 GLU 34 H -0.05 0.41 0.23 -0.55 8.60 8.65 2jysA1 GLU 34 HA -0.13 0.04 0.30 -0.75 4.29 3.74 2jysA1 GLU 34 HB2 -0.06 0.05 0.00 -0.04 2.09 2.04 2jysA1 GLU 34 HB3 -0.08 0.05 -0.02 -0.04 1.99 1.91 2jysA1 GLU 34 HG2 -0.10 0.03 -0.03 -0.04 2.34 2.20 2jysA1 GLU 34 HG3 -0.08 -0.08 -0.03 -0.04 2.34 2.12 2jysA1 ALA 35 H -0.04 0.10 -0.71 -0.55 8.40 7.20 2jysA1 ALA 35 HA -0.11 0.04 0.31 -0.75 4.34 3.83 2jysA1 ALA 35 HB3 -0.16 0.03 0.01 -0.04 1.41 1.25 2jysA1 PHE 36 H 0.08 0.73 -0.48 -0.55 8.34 8.12 2jysA1 PHE 36 HA -0.02 0.16 0.70 -0.75 4.62 4.70 2jysA1 PHE 36 HB2 -0.08 0.11 -0.04 -0.04 3.15 3.09 2jysA1 PHE 36 HB3 -0.04 -0.05 -0.04 -0.04 3.06 2.89 2jysA1 PHE 36 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.17 2jysA1 PHE 36 HE2 -0.00 0.08 -0.09 -0.04 7.38 7.32 2jysA1 PHE 36 HZ 0.00 -0.00 -0.11 -0.04 7.32 7.17 2jysA1 LEU 37 H -0.04 0.52 -0.15 -0.55 8.37 8.15 2jysA1 LEU 37 HA 0.01 0.16 0.79 -0.75 4.35 4.56 2jysA1 LEU 37 HB2 -0.37 -0.04 -0.02 -0.04 1.64 1.17 2jysA1 LEU 37 HB3 -0.68 0.00 -0.02 -0.04 1.64 0.90 2jysA1 LEU 37 HG -1.09 -0.01 -0.23 -0.04 1.64 0.28 2jysA1 LEU 37 HD13 0.10 0.07 -0.27 -0.04 0.93 0.78 2jysA1 LEU 37 HD23 -0.10 0.01 -0.41 -0.04 0.89 0.34 2jysA1 GLU 38 H -0.05 0.33 -0.12 -0.55 8.60 8.22 2jysA1 GLU 38 HA -0.02 0.02 0.36 -0.75 4.29 3.89 2jysA1 GLU 38 HB2 -0.05 0.00 0.03 -0.04 2.09 2.03 2jysA1 GLU 38 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 2jysA1 GLU 38 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 2jysA1 GLU 38 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2jysA1 ASP 39 H 0.01 0.09 -0.39 -0.55 8.40 7.56 2jysA1 ASP 39 HA 0.03 0.22 0.81 -0.75 4.63 4.94 2jysA1 ASP 39 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 2jysA1 ASP 39 HB3 0.03 -0.00 0.15 -0.04 2.70 2.84 2jysA1 GLU 40 H 0.09 0.39 -0.63 -0.55 8.60 7.89 2jysA1 GLU 40 HA 0.12 0.18 0.81 -0.75 4.29 4.64 2jysA1 GLU 40 HB2 0.23 -0.02 0.06 -0.04 2.09 2.32 2jysA1 GLU 40 HB3 0.27 -0.11 0.14 -0.04 1.99 2.24 2jysA1 GLU 40 HG2 0.09 -0.21 -0.20 -0.04 2.34 1.99 2jysA1 GLU 40 HG3 0.14 0.16 0.13 -0.04 2.34 2.73 2jysA1 ARG 41 H 0.19 0.15 0.11 -0.55 8.46 8.36 2jysA1 ARG 41 HA 0.08 0.19 0.70 -0.75 4.34 4.55 2jysA1 ARG 41 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.88 2jysA1 ARG 41 HB3 0.04 0.06 -0.25 -0.04 1.80 1.62 2jysA1 ARG 41 HG2 0.04 -0.09 0.15 -0.04 1.67 1.73 2jysA1 ARG 41 HG3 -0.02 0.02 -0.15 -0.04 1.67 1.48 2jysA1 ARG 41 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 2jysA1 ARG 41 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 2jysA1 PRO 42 HA -1.00 0.10 0.62 -0.51 4.44 3.65 2jysA1 PRO 42 HB2 -0.35 0.05 0.04 -0.04 2.28 1.97 2jysA1 PRO 42 HB3 -1.29 -0.08 -0.05 -0.04 2.02 0.56 2jysA1 PRO 42 HG2 -0.19 0.04 0.09 -0.04 2.03 1.94 2jysA1 PRO 42 HG3 -0.14 -0.00 0.05 -0.04 2.03 1.90 2jysA1 PRO 42 HD2 -0.10 0.13 0.20 -0.04 3.68 3.86 2jysA1 PRO 42 HD3 -0.13 0.14 0.08 -0.04 3.65 3.70 2jysA1 ILE 43 H -0.16 0.13 0.42 -0.55 8.25 8.10 2jysA1 ILE 43 HA -0.07 0.10 0.52 -0.75 4.18 3.97 2jysA1 ILE 43 HB -0.03 0.00 0.10 -0.04 1.89 1.91 2jysA1 ILE 43 HG12 0.02 -0.02 0.09 -0.04 1.49 1.53 2jysA1 ILE 43 HG13 -0.01 0.07 -0.15 -0.04 1.21 1.08 2jysA1 ILE 43 HG23 0.01 -0.02 0.14 -0.04 0.93 1.02 2jysA1 ILE 43 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 2jysA1 GLN 44 H -0.08 0.20 0.09 -0.55 8.47 8.13 2jysA1 GLN 44 HA -0.03 0.21 0.79 -0.75 4.36 4.57 2jysA1 GLN 44 HB2 0.00 -0.07 -0.03 -0.04 2.15 2.01 2jysA1 GLN 44 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 2jysA1 GLN 44 HG2 -0.02 0.08 0.01 -0.04 2.40 2.43 2jysA1 GLN 44 HG3 -0.02 -0.09 -0.57 -0.04 2.39 1.67 2jysA1 GLN 44 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 2jysA1 GLN 44 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2jysA1 THR 45 H -0.01 0.20 0.18 -0.55 8.28 8.10 2jysA1 THR 45 HA 0.00 0.13 1.03 -0.75 4.39 4.80 2jysA1 THR 45 HB 0.01 0.02 -0.05 -0.04 4.32 4.25 2jysA1 THR 45 HG23 -0.03 -0.03 -0.32 -0.04 1.22 0.80 2jysA1 MET 46 H 0.02 0.79 0.31 -0.55 8.47 9.04 2jysA1 MET 46 HA 0.01 0.16 0.95 -0.75 4.52 4.89 2jysA1 MET 46 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2jysA1 MET 46 HB3 0.01 0.03 0.00 -0.04 2.03 2.03 2jysA1 MET 46 HG2 0.01 0.06 -0.11 -0.04 2.63 2.56 2jysA1 MET 46 HG3 0.02 -0.04 -0.45 -0.04 2.56 2.05 2jysA1 MET 46 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.97 2jysA1 LEU 47 H 0.01 0.18 0.16 -0.55 8.37 8.17 2jysA1 LEU 47 HA 0.01 0.12 0.91 -0.75 4.35 4.63 2jysA1 LEU 47 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 2jysA1 LEU 47 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2jysA1 LEU 47 HG 0.01 0.03 -0.17 -0.04 1.64 1.46 2jysA1 LEU 47 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2jysA1 LEU 47 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2jysA1 ILE 48 H 0.01 0.80 0.44 -0.55 8.25 8.96 2jysA1 ILE 48 HA 0.01 0.13 0.99 -0.75 4.18 4.55 2jysA1 ILE 48 HB 0.01 0.06 0.08 -0.04 1.89 2.01 2jysA1 ILE 48 HG12 0.01 0.07 -0.17 -0.04 1.49 1.36 2jysA1 ILE 48 HG13 0.01 -0.08 -0.38 -0.04 1.21 0.71 2jysA1 ILE 48 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2jysA1 ILE 48 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 2jysA1 LYS 49 H 0.01 0.18 0.17 -0.55 8.42 8.22 2jysA1 LYS 49 HA 0.01 0.07 0.95 -0.75 4.32 4.58 2jysA1 LYS 49 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 2jysA1 LYS 49 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2jysA1 LYS 49 HG2 0.00 0.09 -0.22 -0.04 1.46 1.29 2jysA1 LYS 49 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2jysA1 LYS 49 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2jysA1 LYS 49 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2jysA1 LYS 49 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jysA1 LYS 49 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2jysA1 THR 50 H 0.01 0.58 0.34 -0.55 8.28 8.67 2jysA1 THR 50 HA 0.02 0.18 0.94 -0.75 4.39 4.77 2jysA1 THR 50 HB 0.04 -0.08 0.13 -0.04 4.32 4.37 2jysA1 THR 50 HG23 0.03 0.04 -0.24 -0.04 1.22 1.00 2jysA1 ILE 51 H 0.03 0.15 0.16 -0.55 8.25 8.04 2jysA1 ILE 51 HA 0.01 0.11 0.39 -0.75 4.18 3.93 2jysA1 ILE 51 HB 0.03 0.05 0.06 -0.04 1.89 1.98 2jysA1 ILE 51 HG12 0.05 -0.11 0.14 -0.04 1.49 1.52 2jysA1 ILE 51 HG13 0.08 0.10 -0.18 -0.04 1.21 1.17 2jysA1 ILE 51 HG23 0.02 0.01 0.07 -0.04 0.93 0.98 2jysA1 ILE 51 HD13 0.03 0.01 0.00 -0.04 0.88 0.89 2jysA1 HIS 52 H 0.12 -0.01 -0.14 -0.55 8.41 7.84 2jysA1 HIS 52 HA -0.00 0.09 0.44 -0.75 4.63 4.41 2jysA1 HIS 52 HB2 -0.00 -0.03 0.07 -0.04 3.26 3.26 2jysA1 HIS 52 HB3 -0.00 -0.02 0.00 -0.04 3.20 3.13 2jysA1 HIS 52 HD2 -0.00 -0.01 -0.17 -0.04 6.97 6.74 2jysA1 HIS 52 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2jysA1 GLY 53 H 0.05 0.05 -0.33 -0.55 8.43 7.66 2jysA1 GLY 53 HA2 -0.06 0.09 0.27 -0.51 4.01 3.80 2jysA1 GLY 53 HA3 -0.08 0.06 0.37 -0.51 4.01 3.86 2jysA1 GLU 54 H -0.02 0.17 0.16 -0.55 8.60 8.37 2jysA1 GLU 54 HA 0.01 0.03 1.05 -0.75 4.29 4.63 2jysA1 GLU 54 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 2jysA1 GLU 54 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 2jysA1 GLU 54 HG2 0.01 0.10 -0.19 -0.04 2.34 2.22 2jysA1 GLU 54 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.13 2jysA1 LYS 55 H 0.02 0.77 0.43 -0.55 8.42 9.09 2jysA1 LYS 55 HA 0.02 0.16 0.97 -0.75 4.32 4.72 2jysA1 LYS 55 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 2jysA1 LYS 55 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 2jysA1 LYS 55 HG2 0.04 0.07 -0.19 -0.04 1.46 1.34 2jysA1 LYS 55 HG3 0.04 -0.04 -0.44 -0.04 1.46 0.98 2jysA1 LYS 55 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.56 2jysA1 LYS 55 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2jysA1 LYS 55 HE2 0.10 -0.03 -0.18 -0.04 2.99 2.84 2jysA1 LYS 55 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 2jysA1 GLN 56 H 0.02 0.18 0.19 -0.55 8.47 8.32 2jysA1 GLN 56 HA 0.02 0.15 1.20 -0.75 4.36 4.97 2jysA1 GLN 56 HB2 0.02 -0.03 0.11 -0.04 2.15 2.21 2jysA1 GLN 56 HB3 0.02 0.05 -0.03 -0.04 2.02 2.01 2jysA1 GLN 56 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.29 2jysA1 GLN 56 HG3 0.01 -0.06 -0.28 -0.04 2.39 2.02 2jysA1 GLN 56 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2jysA1 GLN 56 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2jysA1 GLN 57 H 0.02 0.63 0.30 -0.55 8.47 8.87 2jysA1 GLN 57 HA 0.04 0.14 0.96 -0.75 4.36 4.75 2jysA1 GLN 57 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 2jysA1 GLN 57 HB3 0.04 0.06 0.02 -0.04 2.02 2.11 2jysA1 GLN 57 HG2 0.02 -0.06 -0.37 -0.04 2.40 1.96 2jysA1 GLN 57 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.27 2jysA1 GLN 57 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2jysA1 GLN 57 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 2jysA1 ASP 58 H 0.10 0.14 0.21 -0.55 8.40 8.30 2jysA1 ASP 58 HA 0.04 0.06 0.71 -0.75 4.63 4.69 2jysA1 ASP 58 HB2 0.35 -0.05 0.14 -0.04 2.71 3.11 2jysA1 ASP 58 HB3 0.07 0.06 0.04 -0.04 2.70 2.83 2jysA1 VAL 59 H -0.05 0.69 0.43 -0.55 8.24 8.76 2jysA1 VAL 59 HA 0.17 0.19 0.88 -0.75 4.13 4.61 2jysA1 VAL 59 HB 0.01 -0.08 0.09 -0.04 2.12 2.09 2jysA1 VAL 59 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.84 2jysA1 VAL 59 HG23 0.04 0.01 -0.41 -0.04 0.95 0.55 2jysA1 TYR 60 H 0.32 0.59 0.26 -0.55 8.29 8.90 2jysA1 TYR 60 HA 0.08 0.08 1.06 -0.75 4.56 5.02 2jysA1 TYR 60 HB2 0.03 0.10 0.06 -0.04 3.06 3.22 2jysA1 TYR 60 HB3 0.06 0.04 -0.12 -0.04 2.98 2.91 2jysA1 TYR 60 HD2 0.04 0.01 -0.30 -0.04 7.15 6.86 2jysA1 TYR 60 HE2 0.03 0.05 -0.26 -0.04 6.85 6.62 2jysA1 TYR 61 H 0.21 0.21 0.19 -0.55 8.29 8.35 2jysA1 TYR 61 HA 0.10 0.15 0.75 -0.75 4.56 4.80 2jysA1 TYR 61 HB2 0.04 -0.05 0.05 -0.04 3.06 3.06 2jysA1 TYR 61 HB3 0.05 0.03 0.20 -0.04 2.98 3.21 2jysA1 TYR 61 HD2 0.05 -0.04 -0.19 -0.04 7.15 6.93 2jysA1 TYR 61 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.71 2jysA1 LEU 62 H -0.16 0.52 0.31 -0.55 8.37 8.49 2jysA1 LEU 62 HA 0.10 0.21 0.95 -0.75 4.35 4.85 2jysA1 LEU 62 HB2 0.04 0.01 -0.04 -0.04 1.64 1.60 2jysA1 LEU 62 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 2jysA1 LEU 62 HG 0.11 -0.04 -0.45 -0.04 1.64 1.21 2jysA1 LEU 62 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 2jysA1 LEU 62 HD23 0.16 0.04 -0.17 -0.04 0.89 0.88 2jysA1 THR 63 H 0.08 0.17 0.19 -0.55 8.28 8.18 2jysA1 THR 63 HA -0.10 0.20 1.05 -0.75 4.39 4.78 2jysA1 THR 63 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 2jysA1 THR 63 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.02 2jysA1 PHE 64 H -0.54 0.71 0.37 -0.55 8.34 8.33 2jysA1 PHE 64 HA -0.04 0.12 1.03 -0.75 4.62 4.98 2jysA1 PHE 64 HB2 -0.08 0.02 -0.19 -0.04 3.15 2.86 2jysA1 PHE 64 HB3 -0.14 -0.10 -0.17 -0.04 3.06 2.61 2jysA1 PHE 64 HD2 -0.05 -0.04 -0.41 -0.04 7.28 6.73 2jysA1 PHE 64 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.16 2jysA1 PHE 64 HZ 0.01 -0.05 -0.16 -0.04 7.32 7.08 2jysA1 LYS 65 H 0.12 0.57 0.38 -0.55 8.42 8.92 2jysA1 LYS 65 HA -0.07 0.24 0.55 -0.75 4.32 4.29 2jysA1 LYS 65 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 2jysA1 LYS 65 HB3 0.00 -0.12 -0.17 -0.04 1.79 1.46 2jysA1 LYS 65 HG2 -0.03 0.00 -0.19 -0.04 1.46 1.20 2jysA1 LYS 65 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2jysA1 LYS 65 HD2 0.02 0.01 -0.07 -0.04 1.69 1.60 2jysA1 LYS 65 HD3 -0.01 0.01 -0.14 -0.04 1.68 1.50 2jysA1 LYS 65 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2jysA1 LYS 65 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2jysA1 VAL 66 H 0.00 0.97 0.26 -0.55 8.24 8.92 2jysA1 VAL 66 HA 0.27 0.15 0.89 -0.75 4.13 4.69 2jysA1 VAL 66 HB 0.55 0.03 0.19 -0.04 2.12 2.84 2jysA1 VAL 66 HG13 0.45 -0.00 -0.06 -0.04 0.97 1.32 2jysA1 VAL 66 HG23 0.28 0.04 -0.09 -0.04 0.95 1.15 2jysA1 GLN 67 H 0.13 0.41 0.13 -0.55 8.47 8.59 2jysA1 GLN 67 HA 0.06 0.02 0.30 -0.75 4.36 3.99 2jysA1 GLN 67 HB2 0.14 0.27 0.16 -0.04 2.15 2.68 2jysA1 GLN 67 HB3 0.08 -0.01 0.17 -0.04 2.02 2.22 2jysA1 GLN 67 HG2 0.10 -0.04 0.05 -0.04 2.40 2.47 2jysA1 GLN 67 HG3 0.21 -0.11 -0.41 -0.04 2.39 2.04 2jysA1 GLN 67 HE21 0.05 -0.07 0.00 -0.04 6.97 6.91 2jysA1 GLN 67 HE22 0.02 0.06 -0.02 -0.04 7.69 7.70 2jysA1 GLY 68 H 0.03 0.02 -0.33 -0.55 8.43 7.61 2jysA1 GLY 68 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2jysA1 GLY 68 HA3 -0.02 0.15 0.46 -0.51 4.01 4.10 2jysA1 ARG 69 H -0.03 -0.10 -0.51 -0.55 8.46 7.26 2jysA1 ARG 69 HA -0.17 0.17 0.80 -0.75 4.34 4.38 2jysA1 ARG 69 HB2 -0.25 0.16 0.08 -0.04 1.90 1.84 2jysA1 ARG 69 HB3 -0.50 0.02 -0.03 -0.04 1.80 1.25 2jysA1 ARG 69 HG2 -0.26 0.04 -0.07 -0.04 1.67 1.34 2jysA1 ARG 69 HG3 -0.19 0.13 -0.56 -0.04 1.67 1.01 2jysA1 ARG 69 HD2 -0.98 -0.01 -0.04 -0.04 3.22 2.15 2jysA1 ARG 69 HD3 -0.74 -0.04 -0.03 -0.04 3.22 2.37 2jysA1 LYS 70 H -0.12 0.18 0.03 -0.55 8.42 7.95 2jysA1 LYS 70 HA -0.12 -0.02 0.33 -0.75 4.32 3.75 2jysA1 LYS 70 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.82 2jysA1 LYS 70 HB3 -0.09 0.03 0.10 -0.04 1.79 1.79 2jysA1 LYS 70 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.13 2jysA1 LYS 70 HG3 -0.07 -0.04 -0.10 -0.04 1.46 1.21 2jysA1 LYS 70 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 2jysA1 LYS 70 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.56 2jysA1 LYS 70 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2jysA1 LYS 70 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 2jysA1 VAL 71 H -0.32 0.51 0.36 -0.55 8.24 8.25 2jysA1 VAL 71 HA -0.15 0.09 0.79 -0.75 4.13 4.10 2jysA1 VAL 71 HB -0.34 -0.02 0.11 -0.04 2.12 1.83 2jysA1 VAL 71 HG13 0.12 -0.01 -0.04 -0.04 0.97 1.00 2jysA1 VAL 71 HG23 -0.15 0.11 -0.20 -0.04 0.95 0.67 2jysA1 GLU 72 H -0.10 0.19 0.20 -0.55 8.60 8.34 2jysA1 GLU 72 HA -0.31 0.19 1.19 -0.75 4.29 4.60 2jysA1 GLU 72 HB2 0.16 -0.02 0.10 -0.04 2.09 2.29 2jysA1 GLU 72 HB3 -0.16 0.08 -0.01 -0.04 1.99 1.86 2jysA1 GLU 72 HG2 -0.03 -0.06 -0.06 -0.04 2.34 2.15 2jysA1 GLU 72 HG3 -0.05 -0.09 -0.18 -0.04 2.34 1.98 2jysA1 ALA 73 H -0.31 0.57 0.36 -0.55 8.40 8.47 2jysA1 ALA 73 HA -0.10 0.09 0.61 -0.75 4.34 4.19 2jysA1 ALA 73 HB3 0.11 0.00 -0.12 -0.04 1.41 1.36 2jysA1 GLU 74 H 0.05 0.12 0.18 -0.55 8.60 8.40 2jysA1 GLU 74 HA 0.05 0.22 0.74 -0.75 4.29 4.54 2jysA1 GLU 74 HB2 0.09 -0.02 0.11 -0.04 2.09 2.23 2jysA1 GLU 74 HB3 0.11 -0.01 -0.08 -0.04 1.99 1.97 2jysA1 GLU 74 HG2 0.37 -0.01 -0.14 -0.04 2.34 2.52 2jysA1 GLU 74 HG3 0.32 -0.03 0.02 -0.04 2.34 2.61 2jysA1 VAL 75 H 0.09 1.00 0.51 -0.55 8.24 9.29 2jysA1 VAL 75 HA -0.01 0.47 0.94 -0.75 4.13 4.78 2jysA1 VAL 75 HB -0.11 -0.08 -0.20 -0.04 2.12 1.68 2jysA1 VAL 75 HG13 -0.11 -0.03 -0.49 -0.04 0.97 0.30 2jysA1 VAL 75 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2jysA1 LEU 76 H -0.02 0.39 0.36 -0.55 8.37 8.55 2jysA1 LEU 76 HA 0.10 0.22 0.91 -0.75 4.35 4.82 2jysA1 LEU 76 HB2 0.00 -0.05 0.09 -0.04 1.64 1.65 2jysA1 LEU 76 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 2jysA1 LEU 76 HG 0.07 0.12 -0.08 -0.04 1.64 1.71 2jysA1 LEU 76 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 2jysA1 LEU 76 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2jysA1 ALA 77 H -0.03 0.15 0.16 -0.55 8.40 8.14 2jysA1 ALA 77 HA -0.13 0.21 0.49 -0.75 4.34 4.16 2jysA1 ALA 77 HB3 -0.19 -0.02 0.04 -0.04 1.41 1.20 2jysA1 SER 78 H -0.06 0.24 0.48 -0.55 8.46 8.58 2jysA1 SER 78 HA -0.09 0.21 0.80 -0.75 4.49 4.66 2jysA1 SER 78 HB2 0.06 0.08 -0.29 -0.04 3.95 3.76 2jysA1 SER 78 HB3 0.16 -0.08 -0.11 -0.04 3.93 3.86 2jysA1 PRO 79 HA -0.11 0.06 0.45 -0.51 4.44 4.33 2jysA1 PRO 79 HB2 -0.18 0.04 0.08 -0.04 2.28 2.18 2jysA1 PRO 79 HB3 -0.13 0.03 0.12 -0.04 2.02 1.99 2jysA1 PRO 79 HG2 -0.53 0.03 -0.02 -0.04 2.03 1.47 2jysA1 PRO 79 HG3 -0.22 0.06 0.06 -0.04 2.03 1.88 2jysA1 PRO 79 HD2 -0.39 0.10 0.20 -0.04 3.68 3.56 2jysA1 PRO 79 HD3 -0.17 0.16 0.17 -0.04 3.65 3.77 2jysA1 TYR 80 H -0.25 -0.06 -0.76 -0.55 8.29 6.67 2jysA1 TYR 80 HA 0.07 0.08 0.36 -0.75 4.56 4.32 2jysA1 TYR 80 HB2 -0.19 0.08 -0.12 -0.04 3.06 2.79 2jysA1 TYR 80 HB3 0.19 -0.09 0.03 -0.04 2.98 3.07 2jysA1 TYR 80 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 2jysA1 TYR 80 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 2jysA1 ASP 81 H 0.41 0.11 0.09 -0.55 8.40 8.46 2jysA1 ASP 81 HA 0.12 0.22 0.85 -0.75 4.63 5.06 2jysA1 ASP 81 HB2 0.17 -0.04 0.10 -0.04 2.71 2.90 2jysA1 ASP 81 HB3 0.12 0.01 0.21 -0.04 2.70 2.99 2jysA1 TYR 82 H 0.18 0.03 -0.26 -0.55 8.29 7.69 2jysA1 TYR 82 HA 0.08 0.21 0.70 -0.75 4.56 4.80 2jysA1 TYR 82 HB2 0.11 0.09 0.13 -0.04 3.06 3.34 2jysA1 TYR 82 HB3 0.10 -0.00 -0.22 -0.04 2.98 2.83 2jysA1 TYR 82 HD2 0.13 -0.11 0.01 -0.04 7.15 7.14 2jysA1 TYR 82 HE2 -0.21 -0.02 -0.07 -0.04 6.85 6.50 2jysA1 ILE 83 H 0.23 0.28 0.26 -0.55 8.25 8.47 2jysA1 ILE 83 HA -0.34 0.27 1.06 -0.75 4.18 4.41 2jysA1 ILE 83 HB -0.12 -0.08 -0.05 -0.04 1.89 1.60 2jysA1 ILE 83 HG12 -0.24 0.01 -0.17 -0.04 1.49 1.05 2jysA1 ILE 83 HG13 -0.04 -0.13 -0.46 -0.04 1.21 0.54 2jysA1 ILE 83 HG23 -0.36 -0.01 -0.05 -0.04 0.93 0.47 2jysA1 ILE 83 HD13 -0.15 -0.01 -0.25 -0.04 0.88 0.42 2jysA1 LEU 84 H -0.25 1.03 0.42 -0.55 8.37 9.02 2jysA1 LEU 84 HA 0.04 0.21 1.10 -0.75 4.35 4.95 2jysA1 LEU 84 HB2 -0.17 -0.07 0.27 -0.04 1.64 1.62 2jysA1 LEU 84 HB3 -0.11 0.05 0.03 -0.04 1.64 1.58 2jysA1 LEU 84 HG -0.34 0.01 -0.45 -0.04 1.64 0.83 2jysA1 LEU 84 HD13 -0.36 0.00 -0.13 -0.04 0.93 0.40 2jysA1 LEU 84 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 2jysA1 LEU 85 H -0.01 0.64 0.29 -0.55 8.37 8.74 2jysA1 LEU 85 HA -0.06 0.10 0.87 -0.75 4.35 4.51 2jysA1 LEU 85 HB2 0.19 -0.03 -0.07 -0.04 1.64 1.69 2jysA1 LEU 85 HB3 0.12 0.03 -0.03 -0.04 1.64 1.72 2jysA1 LEU 85 HG 0.12 0.04 -0.21 -0.04 1.64 1.55 2jysA1 LEU 85 HD13 -0.11 0.01 -0.55 -0.04 0.93 0.24 2jysA1 LEU 85 HD23 0.12 -0.03 -0.40 -0.04 0.89 0.54 2jysA1 ASN 86 H -0.06 0.07 0.05 -0.55 8.53 8.05 2jysA1 ASN 86 HA -0.35 0.41 0.75 -0.75 4.76 4.81 2jysA1 ASN 86 HB2 -0.11 -0.05 -0.12 -0.04 2.88 2.56 2jysA1 ASN 86 HB3 -0.13 0.06 -0.61 -0.04 2.79 2.07 2jysA1 ASN 86 HD21 -0.02 0.09 -0.09 -0.04 7.03 6.96 2jysA1 ASN 86 HD22 0.01 0.03 0.01 -0.04 7.74 7.76 2jysA1 PRO 87 HA 0.38 0.13 0.29 -0.51 4.44 4.74 2jysA1 PRO 87 HB2 0.11 0.05 -0.04 -0.04 2.28 2.37 2jysA1 PRO 87 HB3 0.25 -0.02 0.06 -0.04 2.02 2.27 2jysA1 PRO 87 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 2jysA1 PRO 87 HG3 -0.20 0.08 0.18 -0.04 2.03 2.04 2jysA1 PRO 87 HD2 -0.21 0.37 0.33 -0.04 3.68 4.14 2jysA1 PRO 87 HD3 -0.55 0.18 0.20 -0.04 3.65 3.44 2jysA1 SER 88 H -0.05 0.15 -0.26 -0.55 8.46 7.76 2jysA1 SER 88 HA 0.00 0.13 0.47 -0.75 4.49 4.34 2jysA1 SER 88 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2jysA1 SER 88 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2jysA1 ASP 89 H -0.02 0.00 -0.34 -0.55 8.40 7.49 2jysA1 ASP 89 HA 0.05 0.14 0.55 -0.75 4.63 4.61 2jysA1 ASP 89 HB2 0.13 0.04 0.01 -0.04 2.71 2.85 2jysA1 ASP 89 HB3 0.05 -0.07 0.06 -0.04 2.70 2.71 2jysA1 VAL 90 H -0.13 0.34 -0.23 -0.55 8.24 7.67 2jysA1 VAL 90 HA -2.26 0.20 0.84 -0.75 4.13 2.16 2jysA1 VAL 90 HB -0.81 -0.10 0.12 -0.04 2.12 1.29 2jysA1 VAL 90 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 2jysA1 VAL 90 HG23 0.22 -0.03 -0.02 -0.04 0.95 1.08 2jysA1 PRO 91 HA -0.10 0.17 0.43 -0.51 4.44 4.43 2jysA1 PRO 91 HB2 0.06 -0.02 -0.03 -0.04 2.28 2.25 2jysA1 PRO 91 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2jysA1 PRO 91 HG2 0.31 -0.05 0.02 -0.04 2.03 2.27 2jysA1 PRO 91 HG3 0.12 0.08 0.02 -0.04 2.03 2.22 2jysA1 PRO 91 HD2 -0.51 0.16 0.10 -0.04 3.68 3.39 2jysA1 PRO 91 HD3 -0.14 0.25 -0.80 -0.04 3.65 2.91 2jysA1 TRP 92 H -0.42 0.14 -0.25 -0.55 7.97 6.89 2jysA1 TRP 92 HA -0.01 0.11 0.48 -0.75 4.62 4.44 2jysA1 TRP 92 HB2 -0.02 0.05 -0.02 -0.04 3.23 3.20 2jysA1 TRP 92 HB3 -0.01 -0.00 0.04 -0.04 3.23 3.22 2jysA1 TRP 92 HD1 -0.04 0.07 -0.32 -0.04 7.22 6.89 2jysA1 TRP 92 HE1 0.00 0.04 -0.06 -0.04 10.20 10.13 2jysA1 TRP 92 HE3 0.01 -0.02 0.05 -0.04 7.59 7.59 2jysA1 TRP 92 HZ2 0.04 -0.04 0.00 -0.04 7.44 7.40 2jysA1 TRP 92 HZ3 0.01 0.06 0.14 -0.04 7.13 7.30 2jysA1 TRP 92 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.12 2jysA1 LEU 93 H -1.19 0.05 -0.34 -0.55 8.37 6.34 2jysA1 LEU 93 HA -0.10 0.07 0.29 -0.75 4.35 3.85 2jysA1 LEU 93 HB2 -0.54 -0.08 0.05 -0.04 1.64 1.04 2jysA1 LEU 93 HB3 -0.64 0.10 0.02 -0.04 1.64 1.07 2jysA1 LEU 93 HG -0.30 0.03 0.01 -0.04 1.64 1.35 2jysA1 LEU 93 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 2jysA1 LEU 93 HD23 -1.12 0.00 -0.29 -0.04 0.89 -0.56 2jysA1 MET 94 H -0.30 0.14 -0.45 -0.55 8.47 7.32 2jysA1 MET 94 HA -0.35 -0.03 0.32 -0.75 4.52 3.71 2jysA1 MET 94 HB2 -0.07 0.16 0.06 -0.04 2.15 2.25 2jysA1 MET 94 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.86 2jysA1 MET 94 HG2 -0.16 -0.06 0.00 -0.04 2.63 2.37 2jysA1 MET 94 HG3 -0.07 0.06 0.05 -0.04 2.56 2.56 2jysA1 MET 94 HE3 0.09 -0.01 -0.00 -0.04 2.10 2.13 2jysA1 LYS 95 H -0.05 0.16 -0.41 -0.55 8.42 7.57 2jysA1 LYS 95 HA -0.02 -0.01 0.64 -0.75 4.32 4.17 2jysA1 LYS 95 HB2 0.06 0.05 0.10 -0.04 1.87 2.03 2jysA1 LYS 95 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2jysA1 LYS 95 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2jysA1 LYS 95 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2jysA1 LYS 95 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 2jysA1 LYS 95 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 2jysA1 LYS 95 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2jysA1 LYS 95 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 2jysA1 LYS 96 H -0.01 0.00 0.14 -0.55 8.42 7.99 2jysA1 LYS 96 HA -0.02 0.12 0.45 -0.75 4.32 4.12 2jysA1 LYS 96 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 2jysA1 LYS 96 HB3 -0.01 0.06 0.05 -0.04 1.79 1.86 2jysA1 LYS 96 HG2 -0.03 0.00 0.05 -0.04 1.46 1.44 2jysA1 LYS 96 HG3 -0.03 0.03 0.07 -0.04 1.46 1.48 2jysA1 LYS 96 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 2jysA1 LYS 96 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 2jysA1 LYS 96 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2jysA1 LYS 96 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2jysA1 PRO 97 HA 0.03 0.03 0.40 -0.51 4.44 4.39 2jysA1 PRO 97 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.18 2jysA1 PRO 97 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 2jysA1 PRO 97 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2jysA1 PRO 97 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jysA1 PRO 97 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2jysA1 PRO 97 HD3 0.00 0.24 0.21 -0.04 3.65 4.05 2jysA1 LEU 98 H 0.00 0.10 0.07 -0.55 8.37 8.00 2jysA1 LEU 98 HA -0.00 0.25 0.69 -0.75 4.35 4.54 2jysA1 LEU 98 HB2 0.00 0.07 -0.05 -0.04 1.64 1.63 2jysA1 LEU 98 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 2jysA1 LEU 98 HG -0.00 0.03 0.04 -0.04 1.64 1.67 2jysA1 LEU 98 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2jysA1 LEU 98 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86