============================================================================= 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 -9.925 -24.242 -18.850 -99.200 -91.000 TRP 16 1.040 -13.465 -33.515 -17.431 -99.200 -91.000 TRP6 16 1.020 -12.187 -35.250 -18.479 -99.200 -91.000 PHE 29 1.000 -15.154 -18.337 -7.299 -99.200 -91.000 HIS 45 0.900 11.659 -25.561 -8.462 -99.200 -91.000 TYR 53 0.840 -8.495 -25.026 1.999 -99.200 -91.000 TYR 54 0.840 -17.206 -31.511 0.376 -99.200 -91.000 PHE 57 1.000 -17.442 -28.072 -7.809 -99.200 -91.000 TYR 73 0.840 -3.147 -23.442 -12.509 -99.200 -91.000 TYR 75 0.840 -8.275 -23.436 -14.762 -99.200 -91.000 TRP 85 1.040 -21.629 -35.360 -14.698 -99.200 -91.000 TRP6 85 1.020 -21.177 -35.345 -12.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jysA14 GLN 8 H 0.01 -0.00 0.06 -0.55 8.47 8.00 2jysA14 GLN 8 HA 0.02 -0.06 0.22 -0.75 4.36 3.78 2jysA14 GLN 8 HB2 -0.00 0.02 0.04 -0.04 2.15 2.16 2jysA14 GLN 8 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2jysA14 GLN 8 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.30 2jysA14 GLN 8 HG3 0.00 -0.05 0.03 -0.04 2.39 2.33 2jysA14 GLN 8 HE21 -0.00 -0.09 -0.08 -0.04 6.97 6.76 2jysA14 GLN 8 HE22 -0.00 -0.07 -0.03 -0.04 7.69 7.54 2jysA14 PRO 9 HA -0.16 -0.00 0.56 -0.51 4.44 4.32 2jysA14 PRO 9 HB2 -0.38 0.10 0.15 -0.04 2.28 2.11 2jysA14 PRO 9 HB3 -0.77 -0.05 0.11 -0.04 2.02 1.27 2jysA14 PRO 9 HG2 -0.09 0.04 0.06 -0.04 2.03 2.00 2jysA14 PRO 9 HG3 -0.08 0.00 0.07 -0.04 2.03 1.98 2jysA14 PRO 9 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2jysA14 PRO 9 HD3 0.02 0.08 0.15 -0.04 3.65 3.86 2jysA14 LEU 10 H -0.13 0.35 0.33 -0.55 8.37 8.37 2jysA14 LEU 10 HA -0.00 0.13 0.57 -0.75 4.35 4.30 2jysA14 LEU 10 HB2 0.05 -0.07 -0.13 -0.04 1.64 1.45 2jysA14 LEU 10 HB3 0.07 0.01 0.07 -0.04 1.64 1.76 2jysA14 LEU 10 HG 0.04 0.11 -0.01 -0.04 1.64 1.73 2jysA14 LEU 10 HD13 0.16 0.00 0.03 -0.04 0.93 1.08 2jysA14 LEU 10 HD23 0.09 0.01 -0.03 -0.04 0.89 0.91 2jysA14 GLU 11 H 0.03 0.12 0.19 -0.55 8.60 8.40 2jysA14 GLU 11 HA 0.00 0.23 0.91 -0.75 4.29 4.68 2jysA14 GLU 11 HB2 0.03 -0.07 0.11 -0.04 2.09 2.13 2jysA14 GLU 11 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2jysA14 GLU 11 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 2jysA14 GLU 11 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 2jysA14 ALA 12 H 0.02 0.48 0.32 -0.55 8.40 8.68 2jysA14 ALA 12 HA 0.11 0.17 0.79 -0.75 4.34 4.65 2jysA14 ALA 12 HB3 0.08 0.01 -0.22 -0.04 1.41 1.23 2jysA14 GLU 13 H 0.14 0.55 0.31 -0.55 8.60 9.05 2jysA14 GLU 13 HA 0.06 0.37 1.05 -0.75 4.29 5.00 2jysA14 GLU 13 HB2 0.06 -0.01 -0.10 -0.04 2.09 2.00 2jysA14 GLU 13 HB3 0.07 -0.18 0.11 -0.04 1.99 1.96 2jysA14 GLU 13 HG2 0.08 -0.19 -0.56 -0.04 2.34 1.63 2jysA14 GLU 13 HG3 0.07 0.06 -0.76 -0.04 2.34 1.67 2jysA14 ILE 14 H 0.06 0.86 0.25 -0.55 8.25 8.88 2jysA14 ILE 14 HA 0.17 0.18 1.04 -0.75 4.18 4.82 2jysA14 ILE 14 HB -0.22 0.04 0.09 -0.04 1.89 1.76 2jysA14 ILE 14 HG12 -0.16 0.01 -0.26 -0.04 1.49 1.04 2jysA14 ILE 14 HG13 -0.27 -0.02 -0.32 -0.04 1.21 0.56 2jysA14 ILE 14 HG23 0.14 0.01 -0.11 -0.04 0.93 0.92 2jysA14 ILE 14 HD13 -0.67 0.01 -0.14 -0.04 0.88 0.03 2jysA14 LYS 15 H 0.15 0.48 0.27 -0.55 8.42 8.77 2jysA14 LYS 15 HA 0.10 0.06 0.38 -0.75 4.32 4.10 2jysA14 LYS 15 HB2 0.20 0.23 -0.13 -0.04 1.87 2.13 2jysA14 LYS 15 HB3 0.09 -0.00 0.25 -0.04 1.79 2.08 2jysA14 LYS 15 HG2 0.10 0.01 0.08 -0.04 1.46 1.61 2jysA14 LYS 15 HG3 0.17 -0.07 -0.08 -0.04 1.46 1.44 2jysA14 LYS 15 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 2jysA14 LYS 15 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 2jysA14 LYS 15 HE2 0.14 0.03 -0.02 -0.04 2.99 3.10 2jysA14 LYS 15 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.93 2jysA14 GLY 16 H 0.11 0.04 -0.66 -0.55 8.43 7.37 2jysA14 GLY 16 HA2 0.06 -0.04 0.18 -0.51 4.01 3.70 2jysA14 GLY 16 HA3 0.06 0.19 0.62 -0.51 4.01 4.37 2jysA14 THR 17 H 0.16 0.51 -0.54 -0.55 8.28 7.87 2jysA14 THR 17 HA 0.10 0.09 0.67 -0.75 4.39 4.50 2jysA14 THR 17 HB 0.45 0.04 0.13 -0.04 4.32 4.90 2jysA14 THR 17 HG23 0.21 0.01 -0.03 -0.04 1.22 1.37 2jysA14 LYS 18 H 0.08 0.15 0.19 -0.55 8.42 8.29 2jysA14 LYS 18 HA 0.05 0.11 0.76 -0.75 4.32 4.49 2jysA14 LYS 18 HB2 0.05 -0.01 0.16 -0.04 1.87 2.02 2jysA14 LYS 18 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 2jysA14 LYS 18 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2jysA14 LYS 18 HG3 0.05 0.05 0.04 -0.04 1.46 1.56 2jysA14 LYS 18 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2jysA14 LYS 18 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2jysA14 LYS 18 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2jysA14 LYS 18 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2jysA14 LEU 19 H 0.00 0.86 0.51 -0.55 8.37 9.19 2jysA14 LEU 19 HA 0.03 0.11 0.79 -0.75 4.35 4.53 2jysA14 LEU 19 HB2 -0.22 -0.04 -0.14 -0.04 1.64 1.21 2jysA14 LEU 19 HB3 -0.16 0.08 -0.06 -0.04 1.64 1.46 2jysA14 LEU 19 HG 0.06 -0.03 -0.04 -0.04 1.64 1.58 2jysA14 LEU 19 HD13 0.09 -0.02 0.17 -0.04 0.93 1.13 2jysA14 LEU 19 HD23 0.32 -0.02 -0.24 -0.04 0.89 0.92 2jysA14 LYS 20 H 0.01 0.12 0.19 -0.55 8.42 8.18 2jysA14 LYS 20 HA -0.04 0.20 0.71 -0.75 4.32 4.43 2jysA14 LYS 20 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 2jysA14 LYS 20 HB3 -0.11 0.05 0.10 -0.04 1.79 1.79 2jysA14 LYS 20 HG2 0.01 -0.06 0.09 -0.04 1.46 1.45 2jysA14 LYS 20 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2jysA14 LYS 20 HD2 -0.04 0.09 -0.03 -0.04 1.69 1.67 2jysA14 LYS 20 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.45 2jysA14 LYS 20 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jysA14 LYS 20 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 2jysA14 ALA 21 H -0.12 0.78 0.30 -0.55 8.40 8.82 2jysA14 ALA 21 HA 0.12 -0.01 0.89 -0.75 4.34 4.59 2jysA14 ALA 21 HB3 0.00 0.01 -0.20 -0.04 1.41 1.17 2jysA14 HIS 22 H 0.23 0.62 0.32 -0.55 8.41 9.03 2jysA14 HIS 22 HA 0.03 0.10 1.01 -0.75 4.63 5.02 2jysA14 HIS 22 HB2 -0.02 -0.03 0.04 -0.04 3.26 3.21 2jysA14 HIS 22 HB3 -0.09 0.05 -0.07 -0.04 3.20 3.05 2jysA14 HIS 22 HD2 -0.08 0.03 0.07 -0.04 6.97 6.94 2jysA14 HIS 22 HE1 -0.31 0.00 -0.08 -0.04 7.75 7.32 2jysA14 TRP 23 H 0.30 0.20 0.15 -0.55 7.97 8.07 2jysA14 TRP 23 HA 0.01 0.11 0.75 -0.75 4.62 4.74 2jysA14 TRP 23 HB2 -0.01 0.00 0.02 -0.04 3.23 3.21 2jysA14 TRP 23 HB3 -0.00 0.02 0.14 -0.04 3.23 3.35 2jysA14 TRP 23 HD1 -0.06 -0.02 -0.15 -0.04 7.22 6.95 2jysA14 TRP 23 HE1 -0.17 0.11 -0.15 -0.04 10.20 9.96 2jysA14 TRP 23 HE3 -0.02 -0.01 -0.20 -0.04 7.59 7.32 2jysA14 TRP 23 HZ2 -0.09 0.08 -0.05 -0.04 7.44 7.33 2jysA14 TRP 23 HZ3 -0.03 -0.02 -0.01 -0.04 7.13 7.04 2jysA14 TRP 23 HH2 -0.04 0.04 -0.02 -0.04 7.19 7.13 2jysA14 ASP 24 H -0.60 0.44 0.13 -0.55 8.40 7.81 2jysA14 ASP 24 HA -0.17 0.17 0.95 -0.75 4.63 4.82 2jysA14 ASP 24 HB2 -0.11 0.04 -0.12 -0.04 2.71 2.47 2jysA14 ASP 24 HB3 -0.23 0.05 0.20 -0.04 2.70 2.68 2jysA14 SER 25 H -0.51 0.22 0.07 -0.55 8.46 7.69 2jysA14 SER 25 HA -0.86 0.07 0.39 -0.75 4.49 3.33 2jysA14 SER 25 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 2jysA14 SER 25 HB3 0.12 0.01 0.11 -0.04 3.93 4.13 2jysA14 GLY 26 H -0.20 -0.06 -0.40 -0.55 8.43 7.23 2jysA14 GLY 26 HA2 -0.09 0.07 0.37 -0.51 4.01 3.85 2jysA14 GLY 26 HA3 -0.09 -0.05 0.24 -0.51 4.01 3.59 2jysA14 ALA 27 H -0.23 0.15 -0.25 -0.55 8.40 7.53 2jysA14 ALA 27 HA -0.10 -0.04 0.43 -0.75 4.34 3.87 2jysA14 ALA 27 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 2jysA14 THR 28 H -0.07 0.06 0.21 -0.55 8.28 7.93 2jysA14 THR 28 HA -0.08 0.21 0.86 -0.75 4.39 4.62 2jysA14 THR 28 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 2jysA14 THR 28 HG23 -0.02 -0.01 0.07 -0.04 1.22 1.22 2jysA14 ILE 29 H -0.07 0.06 0.06 -0.55 8.25 7.76 2jysA14 ILE 29 HA -0.02 0.15 0.74 -0.75 4.18 4.29 2jysA14 ILE 29 HB -0.01 0.02 -0.22 -0.04 1.89 1.65 2jysA14 ILE 29 HG12 0.01 0.21 -0.05 -0.04 1.49 1.62 2jysA14 ILE 29 HG13 0.02 -0.02 0.12 -0.04 1.21 1.29 2jysA14 ILE 29 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2jysA14 ILE 29 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 2jysA14 THR 30 H -0.01 0.20 0.14 -0.55 8.28 8.07 2jysA14 THR 30 HA -0.09 0.10 0.40 -0.75 4.39 4.04 2jysA14 THR 30 HB -0.02 0.15 0.09 -0.04 4.32 4.50 2jysA14 THR 30 HG23 -0.27 0.02 -0.09 -0.04 1.22 0.83 2jysA14 CYS 31 H -0.14 0.50 0.27 -0.55 8.50 8.59 2jysA14 CYS 31 HA -0.07 -0.05 1.08 -0.75 4.58 4.78 2jysA14 CYS 31 HB2 -0.08 0.02 0.03 -0.04 2.97 2.91 2jysA14 CYS 31 HB3 -0.11 -0.09 0.01 -0.04 2.97 2.75 2jysA14 VAL 32 H -0.11 0.70 0.30 -0.55 8.24 8.59 2jysA14 VAL 32 HA -0.24 0.19 1.01 -0.75 4.13 4.34 2jysA14 VAL 32 HB -0.14 0.06 -0.07 -0.04 2.12 1.92 2jysA14 VAL 32 HG13 -0.30 0.00 -0.32 -0.04 0.97 0.31 2jysA14 VAL 32 HG23 -0.11 -0.03 -0.30 -0.04 0.95 0.47 2jysA14 PRO 33 HA -0.05 0.40 0.71 -0.51 4.44 5.00 2jysA14 PRO 33 HB2 0.06 -0.14 0.05 -0.04 2.28 2.21 2jysA14 PRO 33 HB3 0.00 0.21 -0.01 -0.04 2.02 2.18 2jysA14 PRO 33 HG2 0.22 -0.14 0.07 -0.04 2.03 2.13 2jysA14 PRO 33 HG3 0.00 0.13 -0.10 -0.04 2.03 2.02 2jysA14 PRO 33 HD2 -0.15 0.02 0.13 -0.04 3.68 3.65 2jysA14 PRO 33 HD3 -0.21 0.44 0.24 -0.04 3.65 4.07 2jysA14 GLU 34 H -0.05 0.41 0.23 -0.55 8.60 8.63 2jysA14 GLU 34 HA -0.10 0.04 0.27 -0.75 4.29 3.75 2jysA14 GLU 34 HB2 -0.05 0.03 -0.00 -0.04 2.09 2.03 2jysA14 GLU 34 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.94 2jysA14 GLU 34 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 2jysA14 GLU 34 HG3 -0.08 -0.08 -0.05 -0.04 2.34 2.09 2jysA14 ALA 35 H 0.01 0.06 -0.74 -0.55 8.40 7.17 2jysA14 ALA 35 HA -0.04 0.06 0.34 -0.75 4.34 3.95 2jysA14 ALA 35 HB3 0.03 0.02 0.01 -0.04 1.41 1.44 2jysA14 PHE 36 H 0.18 0.61 -0.13 -0.55 8.34 8.45 2jysA14 PHE 36 HA -0.03 0.10 0.53 -0.75 4.62 4.47 2jysA14 PHE 36 HB2 -0.07 0.08 0.06 -0.04 3.15 3.17 2jysA14 PHE 36 HB3 -0.06 -0.05 -0.04 -0.04 3.06 2.86 2jysA14 PHE 36 HD2 -0.02 -0.04 -0.06 -0.04 7.28 7.12 2jysA14 PHE 36 HE2 0.00 0.10 -0.01 -0.04 7.38 7.43 2jysA14 PHE 36 HZ 0.00 0.02 -0.12 -0.04 7.32 7.18 2jysA14 LEU 37 H -0.01 0.42 -0.76 -0.55 8.37 7.48 2jysA14 LEU 37 HA -0.03 0.12 0.57 -0.75 4.35 4.25 2jysA14 LEU 37 HB2 -0.13 0.02 0.05 -0.04 1.64 1.53 2jysA14 LEU 37 HB3 -0.23 -0.03 0.12 -0.04 1.64 1.46 2jysA14 LEU 37 HG -0.12 0.01 -0.38 -0.04 1.64 1.11 2jysA14 LEU 37 HD13 -0.35 -0.01 -0.26 -0.04 0.93 0.27 2jysA14 LEU 37 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.28 2jysA14 GLU 38 H -0.06 0.22 -0.60 -0.55 8.60 7.62 2jysA14 GLU 38 HA -0.04 0.04 0.34 -0.75 4.29 3.88 2jysA14 GLU 38 HB2 -0.08 0.14 0.12 -0.04 2.09 2.22 2jysA14 GLU 38 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.87 2jysA14 GLU 38 HG2 -0.03 -0.00 -0.10 -0.04 2.34 2.17 2jysA14 GLU 38 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 2jysA14 ASP 39 H -0.01 0.10 -0.31 -0.55 8.40 7.63 2jysA14 ASP 39 HA 0.02 0.19 0.69 -0.75 4.63 4.78 2jysA14 ASP 39 HB2 0.04 0.02 0.14 -0.04 2.71 2.86 2jysA14 ASP 39 HB3 0.02 -0.02 0.02 -0.04 2.70 2.67 2jysA14 GLU 40 H 0.01 0.69 -0.77 -0.55 8.60 7.98 2jysA14 GLU 40 HA 0.07 -0.13 0.25 -0.75 4.29 3.73 2jysA14 GLU 40 HB2 -0.46 -0.12 -0.02 -0.04 2.09 1.45 2jysA14 GLU 40 HB3 -0.14 0.29 0.16 -0.04 1.99 2.26 2jysA14 GLU 40 HG2 0.09 0.07 0.05 -0.04 2.34 2.51 2jysA14 GLU 40 HG3 0.37 -0.02 -0.20 -0.04 2.34 2.45 2jysA14 ARG 41 H 0.36 0.02 0.05 -0.55 8.46 8.33 2jysA14 ARG 41 HA 0.13 0.25 0.90 -0.75 4.34 4.85 2jysA14 ARG 41 HB2 0.15 -0.06 0.20 -0.04 1.90 2.15 2jysA14 ARG 41 HB3 0.09 -0.03 0.10 -0.04 1.80 1.92 2jysA14 ARG 41 HG2 0.08 0.03 -0.01 -0.04 1.67 1.73 2jysA14 ARG 41 HG3 0.10 0.34 -0.17 -0.04 1.67 1.89 2jysA14 ARG 41 HD2 0.06 -0.04 0.02 -0.04 3.22 3.22 2jysA14 ARG 41 HD3 0.06 -0.02 0.00 -0.04 3.22 3.22 2jysA14 PRO 42 HA -0.64 0.22 0.57 -0.51 4.44 4.07 2jysA14 PRO 42 HB2 -0.33 0.05 -0.02 -0.04 2.28 1.94 2jysA14 PRO 42 HB3 -1.17 -0.06 -0.06 -0.04 2.02 0.69 2jysA14 PRO 42 HG2 -0.10 0.03 0.09 -0.04 2.03 2.02 2jysA14 PRO 42 HG3 -0.09 0.01 0.01 -0.04 2.03 1.92 2jysA14 PRO 42 HD2 0.05 0.17 0.13 -0.04 3.68 3.99 2jysA14 PRO 42 HD3 0.27 0.10 -0.27 -0.04 3.65 3.71 2jysA14 ILE 43 H -0.11 0.27 0.43 -0.55 8.25 8.28 2jysA14 ILE 43 HA -0.04 0.16 0.75 -0.75 4.18 4.29 2jysA14 ILE 43 HB -0.03 -0.02 0.07 -0.04 1.89 1.87 2jysA14 ILE 43 HG12 0.02 0.01 0.08 -0.04 1.49 1.57 2jysA14 ILE 43 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.08 2jysA14 ILE 43 HG23 0.02 0.00 0.02 -0.04 0.93 0.94 2jysA14 ILE 43 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 2jysA14 GLN 44 H -0.09 0.17 0.21 -0.55 8.47 8.21 2jysA14 GLN 44 HA -0.04 0.23 0.83 -0.75 4.36 4.62 2jysA14 GLN 44 HB2 -0.02 -0.06 0.01 -0.04 2.15 2.04 2jysA14 GLN 44 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 2jysA14 GLN 44 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 2jysA14 GLN 44 HG3 -0.02 -0.07 -0.51 -0.04 2.39 1.74 2jysA14 GLN 44 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.92 2jysA14 GLN 44 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 2jysA14 THR 45 H -0.03 0.22 0.21 -0.55 8.28 8.13 2jysA14 THR 45 HA -0.05 0.06 1.09 -0.75 4.39 4.73 2jysA14 THR 45 HB -0.02 0.05 0.01 -0.04 4.32 4.32 2jysA14 THR 45 HG23 -0.05 0.04 -0.22 -0.04 1.22 0.96 2jysA14 MET 46 H -0.00 0.69 0.39 -0.55 8.47 9.00 2jysA14 MET 46 HA 0.00 0.11 0.82 -0.75 4.52 4.69 2jysA14 MET 46 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 2jysA14 MET 46 HB3 0.01 0.04 -0.02 -0.04 2.03 2.03 2jysA14 MET 46 HG2 0.00 0.10 -0.01 -0.04 2.63 2.68 2jysA14 MET 46 HG3 0.00 -0.14 -0.62 -0.04 2.56 1.76 2jysA14 MET 46 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2jysA14 LEU 47 H 0.00 0.15 0.17 -0.55 8.37 8.15 2jysA14 LEU 47 HA 0.01 0.08 0.91 -0.75 4.35 4.59 2jysA14 LEU 47 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 2jysA14 LEU 47 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 2jysA14 LEU 47 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 2jysA14 LEU 47 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2jysA14 LEU 47 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2jysA14 ILE 48 H 0.01 0.40 0.38 -0.55 8.25 8.49 2jysA14 ILE 48 HA 0.01 0.13 0.98 -0.75 4.18 4.54 2jysA14 ILE 48 HB 0.01 0.19 0.15 -0.04 1.89 2.20 2jysA14 ILE 48 HG12 0.01 0.04 -0.16 -0.04 1.49 1.34 2jysA14 ILE 48 HG13 0.02 -0.09 -0.45 -0.04 1.21 0.65 2jysA14 ILE 48 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.83 2jysA14 ILE 48 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2jysA14 LYS 49 H 0.01 0.21 0.19 -0.55 8.42 8.27 2jysA14 LYS 49 HA 0.01 0.06 1.13 -0.75 4.32 4.77 2jysA14 LYS 49 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.72 2jysA14 LYS 49 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 2jysA14 LYS 49 HG2 -0.00 0.08 -0.24 -0.04 1.46 1.26 2jysA14 LYS 49 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 2jysA14 LYS 49 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 2jysA14 LYS 49 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2jysA14 LYS 49 HE2 -0.01 0.06 -0.12 -0.04 2.99 2.88 2jysA14 LYS 49 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2jysA14 THR 50 H 0.02 0.76 0.42 -0.55 8.28 8.92 2jysA14 THR 50 HA 0.00 0.17 0.94 -0.75 4.39 4.75 2jysA14 THR 50 HB 0.07 -0.07 0.13 -0.04 4.32 4.40 2jysA14 THR 50 HG23 0.03 0.02 -0.35 -0.04 1.22 0.88 2jysA14 ILE 51 H -0.07 0.15 0.15 -0.55 8.25 7.94 2jysA14 ILE 51 HA -0.08 0.09 0.35 -0.75 4.18 3.79 2jysA14 ILE 51 HB -0.13 0.01 0.15 -0.04 1.89 1.87 2jysA14 ILE 51 HG12 -0.19 0.02 -0.12 -0.04 1.49 1.17 2jysA14 ILE 51 HG13 -0.10 0.02 0.06 -0.04 1.21 1.16 2jysA14 ILE 51 HG23 -0.56 -0.01 -0.00 -0.04 0.93 0.31 2jysA14 ILE 51 HD13 -0.10 -0.00 0.01 -0.04 0.88 0.75 2jysA14 HIS 52 H -0.21 -0.01 -0.20 -0.55 8.41 7.45 2jysA14 HIS 52 HA -0.00 0.06 0.40 -0.75 4.63 4.33 2jysA14 HIS 52 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.19 2jysA14 HIS 52 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 2jysA14 HIS 52 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 2jysA14 HIS 52 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2jysA14 GLY 53 H 0.07 0.10 -0.30 -0.55 8.43 7.75 2jysA14 GLY 53 HA2 0.02 0.09 0.31 -0.51 4.01 3.93 2jysA14 GLY 53 HA3 0.04 0.04 0.35 -0.51 4.01 3.92 2jysA14 GLU 54 H 0.02 0.19 0.17 -0.55 8.60 8.43 2jysA14 GLU 54 HA 0.01 -0.01 1.14 -0.75 4.29 4.69 2jysA14 GLU 54 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2jysA14 GLU 54 HB3 0.01 -0.01 0.15 -0.04 1.99 2.09 2jysA14 GLU 54 HG2 0.01 0.12 -0.13 -0.04 2.34 2.29 2jysA14 GLU 54 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2jysA14 LYS 55 H 0.01 0.52 0.34 -0.55 8.42 8.74 2jysA14 LYS 55 HA 0.01 0.15 0.95 -0.75 4.32 4.68 2jysA14 LYS 55 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 2jysA14 LYS 55 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2jysA14 LYS 55 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 2jysA14 LYS 55 HG3 0.02 -0.09 -0.54 -0.04 1.46 0.81 2jysA14 LYS 55 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 2jysA14 LYS 55 HD3 0.00 0.02 -0.07 -0.04 1.68 1.60 2jysA14 LYS 55 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 2jysA14 LYS 55 HE3 0.01 -0.05 -0.15 -0.04 2.99 2.77 2jysA14 GLN 56 H 0.01 0.19 0.21 -0.55 8.47 8.33 2jysA14 GLN 56 HA 0.01 0.02 1.18 -0.75 4.36 4.82 2jysA14 GLN 56 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2jysA14 GLN 56 HB3 0.01 0.10 0.05 -0.04 2.02 2.13 2jysA14 GLN 56 HG2 0.01 -0.10 0.06 -0.04 2.40 2.32 2jysA14 GLN 56 HG3 0.01 -0.03 -0.24 -0.04 2.39 2.09 2jysA14 GLN 56 HE21 0.00 0.01 -0.05 -0.04 6.97 6.90 2jysA14 GLN 56 HE22 0.00 -0.00 -0.08 -0.04 7.69 7.58 2jysA14 GLN 57 H 0.02 0.51 0.36 -0.55 8.47 8.81 2jysA14 GLN 57 HA 0.05 0.16 0.87 -0.75 4.36 4.69 2jysA14 GLN 57 HB2 0.05 -0.00 -0.01 -0.04 2.15 2.14 2jysA14 GLN 57 HB3 0.09 -0.00 0.15 -0.04 2.02 2.22 2jysA14 GLN 57 HG2 0.03 0.12 -0.15 -0.04 2.40 2.36 2jysA14 GLN 57 HG3 0.03 -0.10 -0.56 -0.04 2.39 1.71 2jysA14 GLN 57 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.92 2jysA14 GLN 57 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 2jysA14 ASP 58 H 0.13 0.13 0.20 -0.55 8.40 8.32 2jysA14 ASP 58 HA -0.05 0.01 1.06 -0.75 4.63 4.89 2jysA14 ASP 58 HB2 -0.23 -0.04 0.07 -0.04 2.71 2.48 2jysA14 ASP 58 HB3 -0.29 0.20 0.16 -0.04 2.70 2.73 2jysA14 VAL 59 H -0.14 0.61 0.22 -0.55 8.24 8.38 2jysA14 VAL 59 HA 0.12 0.20 0.84 -0.75 4.13 4.54 2jysA14 VAL 59 HB -0.01 -0.11 0.02 -0.04 2.12 1.98 2jysA14 VAL 59 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 2jysA14 VAL 59 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 2jysA14 TYR 60 H 0.35 0.57 0.35 -0.55 8.29 9.01 2jysA14 TYR 60 HA 0.08 0.19 1.00 -0.75 4.56 5.07 2jysA14 TYR 60 HB2 0.03 0.01 -0.03 -0.04 3.06 3.03 2jysA14 TYR 60 HB3 0.06 -0.02 -0.11 -0.04 2.98 2.87 2jysA14 TYR 60 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 2jysA14 TYR 60 HE2 0.02 0.14 -0.08 -0.04 6.85 6.89 2jysA14 TYR 61 H 0.25 0.40 0.21 -0.55 8.29 8.60 2jysA14 TYR 61 HA 0.11 0.18 0.91 -0.75 4.56 5.01 2jysA14 TYR 61 HB2 0.05 -0.06 0.00 -0.04 3.06 3.02 2jysA14 TYR 61 HB3 0.06 0.04 0.17 -0.04 2.98 3.21 2jysA14 TYR 61 HD2 0.06 -0.04 -0.22 -0.04 7.15 6.91 2jysA14 TYR 61 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 2jysA14 LEU 62 H -0.17 0.52 0.28 -0.55 8.37 8.45 2jysA14 LEU 62 HA 0.08 0.21 0.93 -0.75 4.35 4.81 2jysA14 LEU 62 HB2 0.06 0.01 -0.07 -0.04 1.64 1.61 2jysA14 LEU 62 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.67 2jysA14 LEU 62 HG 0.07 -0.05 -0.37 -0.04 1.64 1.24 2jysA14 LEU 62 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 2jysA14 LEU 62 HD23 0.12 0.09 -0.24 -0.04 0.89 0.82 2jysA14 THR 63 H 0.11 0.17 0.15 -0.55 8.28 8.16 2jysA14 THR 63 HA -0.08 0.22 1.04 -0.75 4.39 4.82 2jysA14 THR 63 HB 0.07 -0.04 0.16 -0.04 4.32 4.47 2jysA14 THR 63 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2jysA14 PHE 64 H -0.53 0.67 0.33 -0.55 8.34 8.26 2jysA14 PHE 64 HA 0.01 0.15 1.09 -0.75 4.62 5.11 2jysA14 PHE 64 HB2 -0.03 -0.00 -0.17 -0.04 3.15 2.91 2jysA14 PHE 64 HB3 -0.04 -0.12 -0.14 -0.04 3.06 2.72 2jysA14 PHE 64 HD2 -0.03 -0.08 -0.39 -0.04 7.28 6.74 2jysA14 PHE 64 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 2jysA14 PHE 64 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.10 2jysA14 LYS 65 H 0.13 0.54 0.36 -0.55 8.42 8.90 2jysA14 LYS 65 HA -0.05 0.28 0.60 -0.75 4.32 4.39 2jysA14 LYS 65 HB2 0.05 -0.06 0.10 -0.04 1.87 1.92 2jysA14 LYS 65 HB3 0.01 -0.09 -0.24 -0.04 1.79 1.43 2jysA14 LYS 65 HG2 -0.02 0.00 -0.22 -0.04 1.46 1.18 2jysA14 LYS 65 HG3 0.02 0.01 -0.09 -0.04 1.46 1.37 2jysA14 LYS 65 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 2jysA14 LYS 65 HD3 -0.00 0.03 -0.16 -0.04 1.68 1.50 2jysA14 LYS 65 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 2jysA14 LYS 65 HE3 0.01 0.04 -0.08 -0.04 2.99 2.93 2jysA14 VAL 66 H 0.04 0.97 0.27 -0.55 8.24 8.98 2jysA14 VAL 66 HA 0.23 0.17 0.93 -0.75 4.13 4.71 2jysA14 VAL 66 HB 0.49 0.05 0.18 -0.04 2.12 2.80 2jysA14 VAL 66 HG13 0.35 0.01 -0.07 -0.04 0.97 1.21 2jysA14 VAL 66 HG23 0.34 0.01 -0.15 -0.04 0.95 1.12 2jysA14 GLN 67 H 0.12 0.43 0.12 -0.55 8.47 8.59 2jysA14 GLN 67 HA 0.07 0.01 0.28 -0.75 4.36 3.96 2jysA14 GLN 67 HB2 0.17 0.28 0.06 -0.04 2.15 2.62 2jysA14 GLN 67 HB3 0.08 -0.00 0.17 -0.04 2.02 2.23 2jysA14 GLN 67 HG2 0.10 -0.05 0.05 -0.04 2.40 2.46 2jysA14 GLN 67 HG3 0.19 -0.07 -0.28 -0.04 2.39 2.19 2jysA14 GLN 67 HE21 0.06 -0.06 -0.00 -0.04 6.97 6.93 2jysA14 GLN 67 HE22 0.03 0.05 -0.01 -0.04 7.69 7.71 2jysA14 GLY 68 H 0.04 0.02 -0.42 -0.55 8.43 7.53 2jysA14 GLY 68 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2jysA14 GLY 68 HA3 -0.01 0.16 0.47 -0.51 4.01 4.12 2jysA14 ARG 69 H -0.00 -0.06 -0.58 -0.55 8.46 7.26 2jysA14 ARG 69 HA -0.15 0.17 0.85 -0.75 4.34 4.47 2jysA14 ARG 69 HB2 -0.14 0.15 0.12 -0.04 1.90 1.99 2jysA14 ARG 69 HB3 -0.45 0.02 -0.03 -0.04 1.80 1.30 2jysA14 ARG 69 HG2 -0.26 0.04 -0.12 -0.04 1.67 1.28 2jysA14 ARG 69 HG3 -0.16 0.11 -0.51 -0.04 1.67 1.07 2jysA14 ARG 69 HD2 -0.86 -0.01 -0.05 -0.04 3.22 2.26 2jysA14 ARG 69 HD3 -0.90 -0.04 -0.04 -0.04 3.22 2.20 2jysA14 LYS 70 H -0.10 0.18 0.03 -0.55 8.42 7.97 2jysA14 LYS 70 HA -0.10 -0.02 0.33 -0.75 4.32 3.78 2jysA14 LYS 70 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 2jysA14 LYS 70 HB3 -0.07 0.02 0.10 -0.04 1.79 1.80 2jysA14 LYS 70 HG2 -0.07 0.03 -0.28 -0.04 1.46 1.10 2jysA14 LYS 70 HG3 -0.05 -0.04 -0.14 -0.04 1.46 1.20 2jysA14 LYS 70 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 2jysA14 LYS 70 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.56 2jysA14 LYS 70 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.79 2jysA14 LYS 70 HE3 0.00 0.00 -0.08 -0.04 2.99 2.88 2jysA14 VAL 71 H -0.28 0.59 0.36 -0.55 8.24 8.36 2jysA14 VAL 71 HA -0.10 0.10 0.84 -0.75 4.13 4.21 2jysA14 VAL 71 HB -0.35 -0.03 0.14 -0.04 2.12 1.84 2jysA14 VAL 71 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 2jysA14 VAL 71 HG23 0.11 -0.01 -0.36 -0.04 0.95 0.65 2jysA14 GLU 72 H -0.06 0.19 0.18 -0.55 8.60 8.37 2jysA14 GLU 72 HA -0.29 0.21 1.19 -0.75 4.29 4.65 2jysA14 GLU 72 HB2 0.24 -0.01 0.09 -0.04 2.09 2.37 2jysA14 GLU 72 HB3 0.01 0.07 -0.01 -0.04 1.99 2.01 2jysA14 GLU 72 HG2 -0.01 -0.05 -0.10 -0.04 2.34 2.14 2jysA14 GLU 72 HG3 -0.03 -0.10 -0.19 -0.04 2.34 1.98 2jysA14 ALA 73 H -0.42 0.57 0.36 -0.55 8.40 8.37 2jysA14 ALA 73 HA 0.08 0.09 0.60 -0.75 4.34 4.35 2jysA14 ALA 73 HB3 0.09 0.02 -0.07 -0.04 1.41 1.41 2jysA14 GLU 74 H 0.14 0.10 0.20 -0.55 8.60 8.50 2jysA14 GLU 74 HA 0.13 0.23 0.85 -0.75 4.29 4.74 2jysA14 GLU 74 HB2 0.12 -0.04 0.11 -0.04 2.09 2.23 2jysA14 GLU 74 HB3 0.13 0.00 0.01 -0.04 1.99 2.10 2jysA14 GLU 74 HG2 0.39 0.01 -0.12 -0.04 2.34 2.58 2jysA14 GLU 74 HG3 0.35 -0.04 0.05 -0.04 2.34 2.65 2jysA14 VAL 75 H 0.12 0.91 0.51 -0.55 8.24 9.23 2jysA14 VAL 75 HA 0.01 0.44 0.90 -0.75 4.13 4.72 2jysA14 VAL 75 HB -0.10 -0.07 -0.18 -0.04 2.12 1.73 2jysA14 VAL 75 HG13 -0.06 0.03 -0.37 -0.04 0.97 0.53 2jysA14 VAL 75 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.64 2jysA14 LEU 76 H -0.02 0.33 0.38 -0.55 8.37 8.51 2jysA14 LEU 76 HA 0.11 0.20 1.01 -0.75 4.35 4.91 2jysA14 LEU 76 HB2 0.04 0.01 -0.07 -0.04 1.64 1.58 2jysA14 LEU 76 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2jysA14 LEU 76 HG 0.02 0.14 -0.00 -0.04 1.64 1.75 2jysA14 LEU 76 HD13 0.10 0.00 0.03 -0.04 0.93 1.02 2jysA14 LEU 76 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 2jysA14 ALA 77 H -0.03 0.16 0.16 -0.55 8.40 8.14 2jysA14 ALA 77 HA -0.11 0.24 0.56 -0.75 4.34 4.27 2jysA14 ALA 77 HB3 -0.16 -0.01 0.07 -0.04 1.41 1.27 2jysA14 SER 78 H -0.07 0.48 0.54 -0.55 8.46 8.85 2jysA14 SER 78 HA -0.10 0.23 0.88 -0.75 4.49 4.75 2jysA14 SER 78 HB2 0.03 0.06 -0.23 -0.04 3.95 3.77 2jysA14 SER 78 HB3 0.10 -0.10 -0.10 -0.04 3.93 3.79 2jysA14 PRO 79 HA -0.10 0.07 0.45 -0.51 4.44 4.34 2jysA14 PRO 79 HB2 -0.18 0.04 0.07 -0.04 2.28 2.17 2jysA14 PRO 79 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 2jysA14 PRO 79 HG2 -0.53 0.02 -0.02 -0.04 2.03 1.46 2jysA14 PRO 79 HG3 -0.22 0.06 0.05 -0.04 2.03 1.88 2jysA14 PRO 79 HD2 -0.39 0.09 0.20 -0.04 3.68 3.54 2jysA14 PRO 79 HD3 -0.17 0.18 0.16 -0.04 3.65 3.78 2jysA14 TYR 80 H -0.27 -0.07 -0.73 -0.55 8.29 6.66 2jysA14 TYR 80 HA 0.05 0.09 0.34 -0.75 4.56 4.28 2jysA14 TYR 80 HB2 -0.27 0.08 -0.11 -0.04 3.06 2.71 2jysA14 TYR 80 HB3 0.06 -0.12 0.04 -0.04 2.98 2.92 2jysA14 TYR 80 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 2jysA14 TYR 80 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2jysA14 ASP 81 H 0.39 0.09 0.09 -0.55 8.40 8.43 2jysA14 ASP 81 HA 0.11 0.23 0.87 -0.75 4.63 5.09 2jysA14 ASP 81 HB2 0.18 -0.04 0.08 -0.04 2.71 2.89 2jysA14 ASP 81 HB3 0.12 0.01 0.20 -0.04 2.70 2.99 2jysA14 TYR 82 H 0.07 0.00 -0.21 -0.55 8.29 7.60 2jysA14 TYR 82 HA -0.01 0.24 0.72 -0.75 4.56 4.76 2jysA14 TYR 82 HB2 -0.02 0.13 0.03 -0.04 3.06 3.15 2jysA14 TYR 82 HB3 0.07 0.00 -0.23 -0.04 2.98 2.78 2jysA14 TYR 82 HD2 0.04 -0.09 -0.06 -0.04 7.15 7.00 2jysA14 TYR 82 HE2 -0.24 -0.00 -0.16 -0.04 6.85 6.41 2jysA14 ILE 83 H 0.22 0.28 0.20 -0.55 8.25 8.40 2jysA14 ILE 83 HA -0.39 0.23 1.07 -0.75 4.18 4.33 2jysA14 ILE 83 HB -0.18 -0.07 0.02 -0.04 1.89 1.62 2jysA14 ILE 83 HG12 -0.43 -0.00 -0.16 -0.04 1.49 0.85 2jysA14 ILE 83 HG13 -0.23 -0.16 -0.55 -0.04 1.21 0.23 2jysA14 ILE 83 HG23 -0.40 0.05 -0.09 -0.04 0.93 0.44 2jysA14 ILE 83 HD13 -0.31 -0.00 -0.25 -0.04 0.88 0.28 2jysA14 LEU 84 H -0.35 0.68 0.30 -0.55 8.37 8.46 2jysA14 LEU 84 HA 0.16 0.05 0.70 -0.75 4.35 4.51 2jysA14 LEU 84 HB2 -0.16 -0.04 0.27 -0.04 1.64 1.67 2jysA14 LEU 84 HB3 -0.10 0.08 0.05 -0.04 1.64 1.63 2jysA14 LEU 84 HG -0.25 -0.06 -0.09 -0.04 1.64 1.19 2jysA14 LEU 84 HD13 -0.23 -0.00 -0.05 -0.04 0.93 0.60 2jysA14 LEU 84 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.81 2jysA14 LEU 85 H -0.01 0.55 0.41 -0.55 8.37 8.78 2jysA14 LEU 85 HA -0.06 0.11 0.78 -0.75 4.35 4.42 2jysA14 LEU 85 HB2 -0.04 -0.11 0.00 -0.04 1.64 1.45 2jysA14 LEU 85 HB3 0.09 0.02 -0.06 -0.04 1.64 1.65 2jysA14 LEU 85 HG 0.07 0.11 0.03 -0.04 1.64 1.81 2jysA14 LEU 85 HD13 0.21 -0.05 -0.42 -0.04 0.93 0.62 2jysA14 LEU 85 HD23 0.03 0.02 -0.25 -0.04 0.89 0.65 2jysA14 ASN 86 H -0.07 0.14 0.02 -0.55 8.53 8.08 2jysA14 ASN 86 HA -0.28 0.36 0.59 -0.75 4.76 4.68 2jysA14 ASN 86 HB2 -0.09 -0.05 -0.71 -0.04 2.88 1.99 2jysA14 ASN 86 HB3 -0.05 -0.04 -0.06 -0.04 2.79 2.61 2jysA14 ASN 86 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.82 2jysA14 ASN 86 HD22 -0.03 0.12 -0.02 -0.04 7.74 7.76 2jysA14 PRO 87 HA 0.14 0.10 0.27 -0.51 4.44 4.44 2jysA14 PRO 87 HB2 0.04 0.04 -0.05 -0.04 2.28 2.26 2jysA14 PRO 87 HB3 -0.42 -0.06 0.03 -0.04 2.02 1.54 2jysA14 PRO 87 HG2 -0.16 -0.05 0.12 -0.04 2.03 1.91 2jysA14 PRO 87 HG3 -0.33 0.25 0.25 -0.04 2.03 2.15 2jysA14 PRO 87 HD2 -0.27 0.25 0.15 -0.04 3.68 3.77 2jysA14 PRO 87 HD3 -0.67 0.26 0.09 -0.04 3.65 3.28 2jysA14 SER 88 H -0.09 0.18 -0.25 -0.55 8.46 7.75 2jysA14 SER 88 HA -0.02 0.12 0.42 -0.75 4.49 4.25 2jysA14 SER 88 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.89 2jysA14 SER 88 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 2jysA14 ASP 89 H -0.06 0.03 -0.48 -0.55 8.40 7.34 2jysA14 ASP 89 HA 0.01 0.11 0.49 -0.75 4.63 4.48 2jysA14 ASP 89 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 2jysA14 ASP 89 HB3 0.08 0.01 0.00 -0.04 2.70 2.75 2jysA14 VAL 90 H -0.17 0.24 -0.43 -0.55 8.24 7.34 2jysA14 VAL 90 HA -1.89 0.20 0.88 -0.75 4.13 2.57 2jysA14 VAL 90 HB -0.80 -0.12 0.11 -0.04 2.12 1.26 2jysA14 VAL 90 HG13 -0.15 0.03 -0.11 -0.04 0.97 0.70 2jysA14 VAL 90 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.98 2jysA14 PRO 91 HA -0.08 0.14 0.44 -0.51 4.44 4.43 2jysA14 PRO 91 HB2 0.06 0.02 -0.03 -0.04 2.28 2.30 2jysA14 PRO 91 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2jysA14 PRO 91 HG2 0.29 -0.03 0.03 -0.04 2.03 2.28 2jysA14 PRO 91 HG3 0.11 0.07 0.02 -0.04 2.03 2.19 2jysA14 PRO 91 HD2 -0.55 0.12 0.08 -0.04 3.68 3.29 2jysA14 PRO 91 HD3 -0.16 0.31 -0.47 -0.04 3.65 3.29 2jysA14 TRP 92 H -0.36 0.11 -0.22 -0.55 7.97 6.96 2jysA14 TRP 92 HA 0.00 0.14 0.46 -0.75 4.62 4.46 2jysA14 TRP 92 HB2 -0.01 0.02 0.00 -0.04 3.23 3.20 2jysA14 TRP 92 HB3 0.01 -0.01 0.05 -0.04 3.23 3.24 2jysA14 TRP 92 HD1 -0.01 0.02 -0.38 -0.04 7.22 6.81 2jysA14 TRP 92 HE1 0.03 0.03 -0.08 -0.04 10.20 10.13 2jysA14 TRP 92 HE3 0.02 -0.02 0.04 -0.04 7.59 7.60 2jysA14 TRP 92 HZ2 0.03 -0.03 0.00 -0.04 7.44 7.40 2jysA14 TRP 92 HZ3 0.02 0.04 0.10 -0.04 7.13 7.24 2jysA14 TRP 92 HH2 -0.02 0.01 0.05 -0.04 7.19 7.19 2jysA14 LEU 93 H -0.95 0.09 -0.46 -0.55 8.37 6.50 2jysA14 LEU 93 HA -0.08 0.02 0.32 -0.75 4.35 3.86 2jysA14 LEU 93 HB2 -0.40 -0.07 0.04 -0.04 1.64 1.16 2jysA14 LEU 93 HB3 -0.34 0.14 0.02 -0.04 1.64 1.42 2jysA14 LEU 93 HG -0.28 0.00 0.04 -0.04 1.64 1.37 2jysA14 LEU 93 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 2jysA14 LEU 93 HD23 -1.32 -0.01 -0.21 -0.04 0.89 -0.69 2jysA14 MET 94 H -0.20 0.19 -0.43 -0.55 8.47 7.48 2jysA14 MET 94 HA -0.29 0.07 0.79 -0.75 4.52 4.35 2jysA14 MET 94 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 2jysA14 MET 94 HB3 -0.08 0.05 -0.07 -0.04 2.03 1.89 2jysA14 MET 94 HG2 -0.39 -0.04 -0.17 -0.04 2.63 1.98 2jysA14 MET 94 HG3 0.23 -0.05 -0.05 -0.04 2.56 2.66 2jysA14 MET 94 HE3 -0.11 0.01 -0.00 -0.04 2.10 1.96 2jysA14 LYS 95 H -0.10 0.07 0.09 -0.55 8.42 7.92 2jysA14 LYS 95 HA -0.01 0.11 0.55 -0.75 4.32 4.21 2jysA14 LYS 95 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 2jysA14 LYS 95 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2jysA14 LYS 95 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.43 2jysA14 LYS 95 HG3 -0.06 0.02 0.02 -0.04 1.46 1.40 2jysA14 LYS 95 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 2jysA14 LYS 95 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2jysA14 LYS 95 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2jysA14 LYS 95 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 2jysA14 LYS 96 H 0.01 0.08 0.15 -0.55 8.42 8.11 2jysA14 LYS 96 HA 0.01 -0.00 0.35 -0.75 4.32 3.93 2jysA14 LYS 96 HB2 -0.00 -0.10 -0.31 -0.04 1.87 1.41 2jysA14 LYS 96 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 2jysA14 LYS 96 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 2jysA14 LYS 96 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2jysA14 LYS 96 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2jysA14 LYS 96 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2jysA14 LYS 96 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2jysA14 LYS 96 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2jysA14 PRO 97 HA 0.03 0.04 0.31 -0.51 4.44 4.31 2jysA14 PRO 97 HB2 0.03 -0.06 -0.06 -0.04 2.28 2.15 2jysA14 PRO 97 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 2jysA14 PRO 97 HG2 0.03 -0.06 0.04 -0.04 2.03 2.00 2jysA14 PRO 97 HG3 0.03 0.16 0.07 -0.04 2.03 2.25 2jysA14 PRO 97 HD2 0.03 -0.03 0.17 -0.04 3.68 3.81 2jysA14 PRO 97 HD3 0.02 0.31 0.02 -0.04 3.65 3.95 2jysA14 LEU 98 H 0.04 0.13 0.05 -0.55 8.37 8.03 2jysA14 LEU 98 HA 0.02 0.09 0.22 -0.75 4.35 3.93 2jysA14 LEU 98 HB2 0.02 0.25 -0.21 -0.04 1.64 1.66 2jysA14 LEU 98 HB3 0.02 -0.00 -0.11 -0.04 1.64 1.50 2jysA14 LEU 98 HG 0.02 -0.04 0.04 -0.04 1.64 1.61 2jysA14 LEU 98 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 2jysA14 LEU 98 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84