============================================================================= 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 -9.365 -24.236 -18.801 -99.200 -91.000 TRP 16 1.040 -12.754 -33.495 -16.966 -99.200 -91.000 TRP6 16 1.020 -11.602 -35.286 -18.066 -99.200 -91.000 PHE 29 1.000 -15.225 -18.505 -7.237 -99.200 -91.000 HIS 45 0.900 11.138 -22.935 -6.152 -99.200 -91.000 TYR 53 0.840 -8.651 -25.136 2.431 -99.200 -91.000 TYR 54 0.840 -17.414 -31.403 0.412 -99.200 -91.000 PHE 57 1.000 -17.322 -27.810 -7.610 -99.200 -91.000 TYR 73 0.840 -2.843 -23.289 -11.568 -99.200 -91.000 TYR 75 0.840 -7.532 -22.998 -14.600 -99.200 -91.000 TRP 85 1.040 -21.135 -35.256 -14.567 -99.200 -91.000 TRP6 85 1.020 -20.694 -34.971 -12.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jysA12 GLN 8 H 0.06 0.11 0.03 -0.55 8.47 8.12 2jysA12 GLN 8 HA 0.03 -0.04 0.25 -0.75 4.36 3.84 2jysA12 GLN 8 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 2jysA12 GLN 8 HB3 0.01 0.06 -0.06 -0.04 2.02 1.99 2jysA12 GLN 8 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 2jysA12 GLN 8 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2jysA12 GLN 8 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2jysA12 GLN 8 HE22 0.00 -0.01 0.01 -0.04 7.69 7.64 2jysA12 PRO 9 HA -0.33 -0.00 0.58 -0.51 4.44 4.18 2jysA12 PRO 9 HB2 -0.31 0.08 0.11 -0.04 2.28 2.12 2jysA12 PRO 9 HB3 -0.81 -0.05 0.09 -0.04 2.02 1.22 2jysA12 PRO 9 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 2jysA12 PRO 9 HG3 -0.05 0.01 0.08 -0.04 2.03 2.02 2jysA12 PRO 9 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 2jysA12 PRO 9 HD3 0.05 0.10 0.16 -0.04 3.65 3.91 2jysA12 LEU 10 H -0.14 0.59 0.37 -0.55 8.37 8.64 2jysA12 LEU 10 HA 0.00 0.18 0.64 -0.75 4.35 4.42 2jysA12 LEU 10 HB2 0.06 -0.08 -0.09 -0.04 1.64 1.49 2jysA12 LEU 10 HB3 0.07 -0.04 0.14 -0.04 1.64 1.76 2jysA12 LEU 10 HG 0.10 -0.11 0.06 -0.04 1.64 1.65 2jysA12 LEU 10 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 2jysA12 LEU 10 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 2jysA12 GLU 11 H 0.04 0.15 0.19 -0.55 8.60 8.44 2jysA12 GLU 11 HA 0.01 0.28 1.02 -0.75 4.29 4.86 2jysA12 GLU 11 HB2 0.03 -0.08 0.11 -0.04 2.09 2.11 2jysA12 GLU 11 HB3 0.02 0.02 0.02 -0.04 1.99 2.00 2jysA12 GLU 11 HG2 0.01 0.10 -0.15 -0.04 2.34 2.26 2jysA12 GLU 11 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.05 2jysA12 ALA 12 H 0.02 0.58 0.32 -0.55 8.40 8.77 2jysA12 ALA 12 HA 0.10 0.16 0.86 -0.75 4.34 4.71 2jysA12 ALA 12 HB3 0.07 0.01 -0.18 -0.04 1.41 1.26 2jysA12 GLU 13 H 0.10 0.70 0.30 -0.55 8.60 9.15 2jysA12 GLU 13 HA 0.01 0.39 0.97 -0.75 4.29 4.90 2jysA12 GLU 13 HB2 0.03 -0.00 -0.11 -0.04 2.09 1.97 2jysA12 GLU 13 HB3 0.04 -0.15 0.11 -0.04 1.99 1.94 2jysA12 GLU 13 HG2 0.04 -0.18 -0.56 -0.04 2.34 1.61 2jysA12 GLU 13 HG3 0.04 0.04 -0.74 -0.04 2.34 1.64 2jysA12 ILE 14 H -0.11 0.92 0.29 -0.55 8.25 8.80 2jysA12 ILE 14 HA 0.03 0.18 1.04 -0.75 4.18 4.67 2jysA12 ILE 14 HB -1.26 0.05 0.10 -0.04 1.89 0.74 2jysA12 ILE 14 HG12 -0.29 0.01 -0.25 -0.04 1.49 0.92 2jysA12 ILE 14 HG13 -0.45 -0.02 -0.30 -0.04 1.21 0.40 2jysA12 ILE 14 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.70 2jysA12 ILE 14 HD13 -0.81 0.01 -0.14 -0.04 0.88 -0.09 2jysA12 LYS 15 H 0.08 0.42 0.27 -0.55 8.42 8.63 2jysA12 LYS 15 HA 0.09 0.06 0.37 -0.75 4.32 4.08 2jysA12 LYS 15 HB2 0.24 0.18 0.04 -0.04 1.87 2.29 2jysA12 LYS 15 HB3 0.12 0.01 0.20 -0.04 1.79 2.09 2jysA12 LYS 15 HG2 0.13 0.02 0.07 -0.04 1.46 1.63 2jysA12 LYS 15 HG3 0.21 -0.10 -0.27 -0.04 1.46 1.26 2jysA12 LYS 15 HD2 0.26 0.01 -0.01 -0.04 1.69 1.91 2jysA12 LYS 15 HD3 0.12 -0.01 0.02 -0.04 1.68 1.77 2jysA12 LYS 15 HE2 0.20 0.15 0.06 -0.04 2.99 3.36 2jysA12 LYS 15 HE3 0.11 -0.10 0.01 -0.04 2.99 2.97 2jysA12 GLY 16 H 0.07 0.02 -0.69 -0.55 8.43 7.27 2jysA12 GLY 16 HA2 0.05 -0.04 0.16 -0.51 4.01 3.66 2jysA12 GLY 16 HA3 0.06 0.18 0.60 -0.51 4.01 4.34 2jysA12 THR 17 H 0.13 0.60 -0.42 -0.55 8.28 8.04 2jysA12 THR 17 HA 0.10 0.14 0.84 -0.75 4.39 4.72 2jysA12 THR 17 HB 0.52 -0.01 0.14 -0.04 4.32 4.93 2jysA12 THR 17 HG23 0.22 0.00 -0.07 -0.04 1.22 1.34 2jysA12 LYS 18 H 0.07 0.19 0.15 -0.55 8.42 8.28 2jysA12 LYS 18 HA 0.03 0.15 0.79 -0.75 4.32 4.53 2jysA12 LYS 18 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2jysA12 LYS 18 HB3 0.04 -0.00 0.15 -0.04 1.79 1.94 2jysA12 LYS 18 HG2 0.03 0.07 -0.19 -0.04 1.46 1.32 2jysA12 LYS 18 HG3 0.03 -0.06 -0.10 -0.04 1.46 1.28 2jysA12 LYS 18 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 2jysA12 LYS 18 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2jysA12 LYS 18 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2jysA12 LYS 18 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 2jysA12 LEU 19 H -0.00 0.87 0.51 -0.55 8.37 9.20 2jysA12 LEU 19 HA 0.07 0.17 0.89 -0.75 4.35 4.73 2jysA12 LEU 19 HB2 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2jysA12 LEU 19 HB3 0.05 0.06 -0.04 -0.04 1.64 1.67 2jysA12 LEU 19 HG 0.45 -0.02 -0.06 -0.04 1.64 1.96 2jysA12 LEU 19 HD13 0.12 -0.01 0.14 -0.04 0.93 1.14 2jysA12 LEU 19 HD23 0.26 0.04 -0.36 -0.04 0.89 0.79 2jysA12 LYS 20 H 0.06 0.14 0.19 -0.55 8.42 8.25 2jysA12 LYS 20 HA -0.01 0.25 0.78 -0.75 4.32 4.58 2jysA12 LYS 20 HB2 0.03 -0.04 0.17 -0.04 1.87 1.99 2jysA12 LYS 20 HB3 -0.08 0.05 0.08 -0.04 1.79 1.81 2jysA12 LYS 20 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.48 2jysA12 LYS 20 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2jysA12 LYS 20 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 2jysA12 LYS 20 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 2jysA12 LYS 20 HE2 0.04 -0.01 0.07 -0.04 2.99 3.05 2jysA12 LYS 20 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 2jysA12 ALA 21 H -0.06 0.57 0.15 -0.55 8.40 8.51 2jysA12 ALA 21 HA 0.14 0.08 1.00 -0.75 4.34 4.81 2jysA12 ALA 21 HB3 0.03 -0.02 -0.27 -0.04 1.41 1.11 2jysA12 HIS 22 H 0.26 0.79 0.41 -0.55 8.41 9.32 2jysA12 HIS 22 HA 0.08 0.09 1.03 -0.75 4.63 5.08 2jysA12 HIS 22 HB2 0.15 0.01 0.10 -0.04 3.26 3.49 2jysA12 HIS 22 HB3 -0.02 0.06 -0.05 -0.04 3.20 3.15 2jysA12 HIS 22 HD2 -0.04 0.04 0.02 -0.04 6.97 6.95 2jysA12 HIS 22 HE1 -0.24 0.01 -0.06 -0.04 7.75 7.41 2jysA12 TRP 23 H 0.32 0.19 0.15 -0.55 7.97 8.08 2jysA12 TRP 23 HA 0.03 0.09 0.62 -0.75 4.62 4.61 2jysA12 TRP 23 HB2 0.01 -0.01 0.08 -0.04 3.23 3.27 2jysA12 TRP 23 HB3 0.01 0.02 0.13 -0.04 3.23 3.35 2jysA12 TRP 23 HD1 -0.03 -0.06 -0.15 -0.04 7.22 6.94 2jysA12 TRP 23 HE1 -0.14 0.07 -0.20 -0.04 10.20 9.89 2jysA12 TRP 23 HE3 -0.01 -0.01 -0.13 -0.04 7.59 7.40 2jysA12 TRP 23 HZ2 -0.09 0.07 -0.03 -0.04 7.44 7.35 2jysA12 TRP 23 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 2jysA12 TRP 23 HH2 -0.04 0.04 -0.01 -0.04 7.19 7.14 2jysA12 ASP 24 H -0.64 0.51 0.20 -0.55 8.40 7.93 2jysA12 ASP 24 HA -0.27 0.15 0.93 -0.75 4.63 4.68 2jysA12 ASP 24 HB2 -0.12 0.06 -0.13 -0.04 2.71 2.48 2jysA12 ASP 24 HB3 -0.23 0.03 0.17 -0.04 2.70 2.63 2jysA12 SER 25 H -0.69 0.21 0.07 -0.55 8.46 7.50 2jysA12 SER 25 HA -0.89 0.10 0.44 -0.75 4.49 3.39 2jysA12 SER 25 HB2 -0.11 0.06 0.06 -0.04 3.95 3.92 2jysA12 SER 25 HB3 -0.36 0.01 0.10 -0.04 3.93 3.64 2jysA12 GLY 26 H -0.23 -0.02 -0.24 -0.55 8.43 7.40 2jysA12 GLY 26 HA2 -0.10 0.07 0.34 -0.51 4.01 3.81 2jysA12 GLY 26 HA3 -0.11 -0.04 0.24 -0.51 4.01 3.60 2jysA12 ALA 27 H -0.23 0.12 -0.47 -0.55 8.40 7.27 2jysA12 ALA 27 HA -0.09 -0.01 0.47 -0.75 4.34 3.96 2jysA12 ALA 27 HB3 -0.15 0.06 0.04 -0.04 1.41 1.32 2jysA12 THR 28 H -0.06 0.10 0.20 -0.55 8.28 7.97 2jysA12 THR 28 HA -0.07 0.21 0.82 -0.75 4.39 4.60 2jysA12 THR 28 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 2jysA12 THR 28 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.15 2jysA12 ILE 29 H -0.05 0.09 -0.02 -0.55 8.25 7.71 2jysA12 ILE 29 HA -0.00 0.12 0.76 -0.75 4.18 4.30 2jysA12 ILE 29 HB 0.00 0.02 -0.22 -0.04 1.89 1.66 2jysA12 ILE 29 HG12 0.03 0.20 -0.13 -0.04 1.49 1.54 2jysA12 ILE 29 HG13 0.03 -0.02 0.08 -0.04 1.21 1.27 2jysA12 ILE 29 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2jysA12 ILE 29 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 2jysA12 THR 30 H 0.02 0.16 0.14 -0.55 8.28 8.05 2jysA12 THR 30 HA -0.04 -0.02 0.39 -0.75 4.39 3.96 2jysA12 THR 30 HB 0.03 0.25 0.13 -0.04 4.32 4.69 2jysA12 THR 30 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.03 2jysA12 CYS 31 H -0.08 0.52 0.29 -0.55 8.50 8.68 2jysA12 CYS 31 HA -0.05 -0.07 1.08 -0.75 4.58 4.79 2jysA12 CYS 31 HB2 -0.05 -0.03 0.11 -0.04 2.97 2.96 2jysA12 CYS 31 HB3 -0.03 -0.02 -0.04 -0.04 2.97 2.84 2jysA12 VAL 32 H -0.09 0.62 0.28 -0.55 8.24 8.50 2jysA12 VAL 32 HA -0.18 0.10 1.00 -0.75 4.13 4.30 2jysA12 VAL 32 HB -0.15 0.06 -0.01 -0.04 2.12 1.98 2jysA12 VAL 32 HG13 -0.35 0.01 -0.27 -0.04 0.97 0.32 2jysA12 VAL 32 HG23 -0.11 -0.04 -0.30 -0.04 0.95 0.47 2jysA12 PRO 33 HA -0.06 0.34 0.74 -0.51 4.44 4.95 2jysA12 PRO 33 HB2 0.03 -0.16 0.06 -0.04 2.28 2.18 2jysA12 PRO 33 HB3 -0.01 0.22 0.05 -0.04 2.02 2.24 2jysA12 PRO 33 HG2 0.30 -0.14 0.07 -0.04 2.03 2.21 2jysA12 PRO 33 HG3 0.08 0.19 -0.04 -0.04 2.03 2.22 2jysA12 PRO 33 HD2 -0.04 0.00 0.17 -0.04 3.68 3.77 2jysA12 PRO 33 HD3 -0.13 0.33 0.37 -0.04 3.65 4.19 2jysA12 GLU 34 H -0.08 0.41 0.25 -0.55 8.60 8.64 2jysA12 GLU 34 HA -0.11 0.04 0.30 -0.75 4.29 3.76 2jysA12 GLU 34 HB2 -0.10 -0.01 0.03 -0.04 2.09 1.97 2jysA12 GLU 34 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 2jysA12 GLU 34 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.11 2jysA12 GLU 34 HG3 -0.12 0.01 0.01 -0.04 2.34 2.20 2jysA12 ALA 35 H -0.03 0.08 -0.72 -0.55 8.40 7.18 2jysA12 ALA 35 HA -0.10 0.06 0.30 -0.75 4.34 3.85 2jysA12 ALA 35 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.27 2jysA12 PHE 36 H 0.12 0.55 -0.24 -0.55 8.34 8.21 2jysA12 PHE 36 HA -0.03 0.12 0.57 -0.75 4.62 4.53 2jysA12 PHE 36 HB2 -0.08 0.10 0.01 -0.04 3.15 3.13 2jysA12 PHE 36 HB3 -0.05 -0.06 -0.02 -0.04 3.06 2.90 2jysA12 PHE 36 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.16 2jysA12 PHE 36 HE2 -0.00 0.08 -0.04 -0.04 7.38 7.37 2jysA12 PHE 36 HZ 0.00 0.01 -0.11 -0.04 7.32 7.18 2jysA12 LEU 37 H -0.01 0.47 -0.59 -0.55 8.37 7.69 2jysA12 LEU 37 HA -0.01 0.08 0.46 -0.75 4.35 4.13 2jysA12 LEU 37 HB2 -0.12 0.04 0.14 -0.04 1.64 1.66 2jysA12 LEU 37 HB3 -0.19 -0.02 0.13 -0.04 1.64 1.51 2jysA12 LEU 37 HG -0.40 -0.05 -0.13 -0.04 1.64 1.03 2jysA12 LEU 37 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.59 2jysA12 LEU 37 HD23 -0.07 0.01 -0.41 -0.04 0.89 0.38 2jysA12 GLU 38 H -0.02 0.19 -0.78 -0.55 8.60 7.44 2jysA12 GLU 38 HA -0.03 0.03 0.32 -0.75 4.29 3.86 2jysA12 GLU 38 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.04 2jysA12 GLU 38 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 2jysA12 GLU 38 HG2 -0.06 -0.04 0.07 -0.04 2.34 2.27 2jysA12 GLU 38 HG3 -0.10 0.32 0.13 -0.04 2.34 2.65 2jysA12 ASP 39 H 0.03 0.11 -0.30 -0.55 8.40 7.69 2jysA12 ASP 39 HA 0.04 0.18 0.68 -0.75 4.63 4.78 2jysA12 ASP 39 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 2jysA12 ASP 39 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 2jysA12 GLU 40 H 0.04 0.76 -0.76 -0.55 8.60 8.10 2jysA12 GLU 40 HA 0.13 -0.14 0.26 -0.75 4.29 3.79 2jysA12 GLU 40 HB2 -0.25 -0.13 -0.01 -0.04 2.09 1.66 2jysA12 GLU 40 HB3 -0.08 0.27 0.17 -0.04 1.99 2.30 2jysA12 GLU 40 HG2 0.11 0.08 0.05 -0.04 2.34 2.53 2jysA12 GLU 40 HG3 0.36 -0.02 -0.19 -0.04 2.34 2.45 2jysA12 ARG 41 H 0.38 0.02 0.05 -0.55 8.46 8.36 2jysA12 ARG 41 HA 0.10 0.24 0.90 -0.75 4.34 4.82 2jysA12 ARG 41 HB2 0.11 0.14 0.01 -0.04 1.90 2.12 2jysA12 ARG 41 HB3 0.12 -0.09 0.25 -0.04 1.80 2.04 2jysA12 ARG 41 HG2 0.05 0.07 0.07 -0.04 1.67 1.81 2jysA12 ARG 41 HG3 0.06 -0.04 0.02 -0.04 1.67 1.67 2jysA12 ARG 41 HD2 0.05 -0.11 -0.07 -0.04 3.22 3.05 2jysA12 ARG 41 HD3 0.00 0.15 -0.28 -0.04 3.22 3.05 2jysA12 PRO 42 HA -0.80 0.21 0.62 -0.51 4.44 3.95 2jysA12 PRO 42 HB2 -0.38 0.02 -0.00 -0.04 2.28 1.88 2jysA12 PRO 42 HB3 -1.35 -0.05 -0.02 -0.04 2.02 0.56 2jysA12 PRO 42 HG2 -0.14 0.03 0.11 -0.04 2.03 1.98 2jysA12 PRO 42 HG3 -0.14 0.01 0.02 -0.04 2.03 1.89 2jysA12 PRO 42 HD2 -0.00 0.16 0.15 -0.04 3.68 3.95 2jysA12 PRO 42 HD3 0.15 0.11 -0.20 -0.04 3.65 3.67 2jysA12 ILE 43 H -0.14 0.33 0.43 -0.55 8.25 8.32 2jysA12 ILE 43 HA -0.06 0.20 0.89 -0.75 4.18 4.46 2jysA12 ILE 43 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 2jysA12 ILE 43 HG12 0.04 -0.03 0.00 -0.04 1.49 1.46 2jysA12 ILE 43 HG13 -0.00 0.02 -0.28 -0.04 1.21 0.91 2jysA12 ILE 43 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2jysA12 ILE 43 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 2jysA12 GLN 44 H -0.10 0.25 0.27 -0.55 8.47 8.34 2jysA12 GLN 44 HA -0.04 0.20 0.78 -0.75 4.36 4.55 2jysA12 GLN 44 HB2 -0.01 0.07 -0.13 -0.04 2.15 2.04 2jysA12 GLN 44 HB3 -0.00 -0.07 -0.02 -0.04 2.02 1.89 2jysA12 GLN 44 HG2 -0.00 0.20 0.04 -0.04 2.40 2.59 2jysA12 GLN 44 HG3 -0.01 -0.01 0.19 -0.04 2.39 2.52 2jysA12 GLN 44 HE21 -0.00 0.01 0.04 -0.04 6.97 6.98 2jysA12 GLN 44 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2jysA12 THR 45 H -0.02 0.21 0.20 -0.55 8.28 8.12 2jysA12 THR 45 HA -0.02 0.07 1.07 -0.75 4.39 4.76 2jysA12 THR 45 HB -0.01 0.04 0.01 -0.04 4.32 4.32 2jysA12 THR 45 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 2jysA12 MET 46 H 0.01 0.58 0.34 -0.55 8.47 8.86 2jysA12 MET 46 HA 0.01 0.10 0.78 -0.75 4.52 4.66 2jysA12 MET 46 HB2 0.02 -0.01 -0.27 -0.04 2.15 1.85 2jysA12 MET 46 HB3 0.03 0.04 -0.09 -0.04 2.03 1.97 2jysA12 MET 46 HG2 0.02 0.11 -0.15 -0.04 2.63 2.56 2jysA12 MET 46 HG3 0.02 -0.00 0.06 -0.04 2.56 2.59 2jysA12 MET 46 HE3 0.03 -0.00 -0.11 -0.04 2.10 1.97 2jysA12 LEU 47 H 0.01 0.16 0.16 -0.55 8.37 8.15 2jysA12 LEU 47 HA 0.01 0.06 0.94 -0.75 4.35 4.61 2jysA12 LEU 47 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 2jysA12 LEU 47 HB3 0.01 -0.00 0.09 -0.04 1.64 1.70 2jysA12 LEU 47 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 2jysA12 LEU 47 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2jysA12 LEU 47 HD23 0.01 0.02 -0.42 -0.04 0.89 0.46 2jysA12 ILE 48 H 0.01 0.40 0.47 -0.55 8.25 8.58 2jysA12 ILE 48 HA 0.01 0.13 0.98 -0.75 4.18 4.55 2jysA12 ILE 48 HB 0.01 0.16 0.18 -0.04 1.89 2.20 2jysA12 ILE 48 HG12 0.02 -0.11 -0.10 -0.04 1.49 1.26 2jysA12 ILE 48 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2jysA12 ILE 48 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 2jysA12 ILE 48 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 2jysA12 LYS 49 H 0.01 0.22 0.15 -0.55 8.42 8.25 2jysA12 LYS 49 HA 0.01 0.04 1.10 -0.75 4.32 4.72 2jysA12 LYS 49 HB2 0.01 -0.01 -0.12 -0.04 1.87 1.71 2jysA12 LYS 49 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2jysA12 LYS 49 HG2 0.00 0.13 -0.25 -0.04 1.46 1.30 2jysA12 LYS 49 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2jysA12 LYS 49 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 2jysA12 LYS 49 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 2jysA12 LYS 49 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.87 2jysA12 LYS 49 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 2jysA12 THR 50 H 0.02 0.55 0.32 -0.55 8.28 8.63 2jysA12 THR 50 HA 0.02 0.21 0.92 -0.75 4.39 4.78 2jysA12 THR 50 HB 0.05 -0.20 0.16 -0.04 4.32 4.29 2jysA12 THR 50 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2jysA12 ILE 51 H 0.04 0.10 0.16 -0.55 8.25 8.00 2jysA12 ILE 51 HA 0.01 0.14 0.46 -0.75 4.18 4.04 2jysA12 ILE 51 HB 0.04 -0.08 0.18 -0.04 1.89 1.99 2jysA12 ILE 51 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 2jysA12 ILE 51 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 2jysA12 ILE 51 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 2jysA12 ILE 51 HD13 0.02 0.01 0.02 -0.04 0.88 0.88 2jysA12 HIS 52 H 0.12 0.01 0.02 -0.55 8.41 8.01 2jysA12 HIS 52 HA -0.00 0.05 0.35 -0.75 4.63 4.27 2jysA12 HIS 52 HB2 -0.00 -0.03 0.10 -0.04 3.26 3.30 2jysA12 HIS 52 HB3 -0.00 -0.03 0.01 -0.04 3.20 3.13 2jysA12 HIS 52 HD2 -0.01 -0.01 -0.18 -0.04 6.97 6.73 2jysA12 HIS 52 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2jysA12 GLY 53 H 0.06 0.03 -0.54 -0.55 8.43 7.44 2jysA12 GLY 53 HA2 -0.06 0.12 0.27 -0.51 4.01 3.83 2jysA12 GLY 53 HA3 -0.07 0.05 0.33 -0.51 4.01 3.80 2jysA12 GLU 54 H -0.02 0.18 0.15 -0.55 8.60 8.36 2jysA12 GLU 54 HA 0.01 0.01 1.07 -0.75 4.29 4.62 2jysA12 GLU 54 HB2 -0.00 0.00 0.07 -0.04 2.09 2.11 2jysA12 GLU 54 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.07 2jysA12 GLU 54 HG2 0.01 0.14 -0.12 -0.04 2.34 2.32 2jysA12 GLU 54 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2jysA12 LYS 55 H 0.01 0.57 0.35 -0.55 8.42 8.79 2jysA12 LYS 55 HA 0.01 0.14 0.95 -0.75 4.32 4.67 2jysA12 LYS 55 HB2 0.02 -0.04 0.01 -0.04 1.87 1.81 2jysA12 LYS 55 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 2jysA12 LYS 55 HG2 0.03 0.10 -0.19 -0.04 1.46 1.36 2jysA12 LYS 55 HG3 0.04 -0.09 -0.59 -0.04 1.46 0.78 2jysA12 LYS 55 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.52 2jysA12 LYS 55 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2jysA12 LYS 55 HE2 0.11 0.00 -0.22 -0.04 2.99 2.84 2jysA12 LYS 55 HE3 0.07 -0.04 -0.12 -0.04 2.99 2.86 2jysA12 GLN 56 H 0.01 0.19 0.18 -0.55 8.47 8.31 2jysA12 GLN 56 HA 0.02 -0.09 1.17 -0.75 4.36 4.70 2jysA12 GLN 56 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 2jysA12 GLN 56 HB3 0.01 -0.01 0.16 -0.04 2.02 2.15 2jysA12 GLN 56 HG2 0.02 0.01 -0.31 -0.04 2.40 2.08 2jysA12 GLN 56 HG3 0.01 0.13 -0.04 -0.04 2.39 2.46 2jysA12 GLN 56 HE21 0.00 -0.02 -0.17 -0.04 6.97 6.74 2jysA12 GLN 56 HE22 0.00 -0.00 -0.09 -0.04 7.69 7.55 2jysA12 GLN 57 H 0.03 0.37 0.33 -0.55 8.47 8.65 2jysA12 GLN 57 HA 0.06 0.16 0.98 -0.75 4.36 4.80 2jysA12 GLN 57 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 2jysA12 GLN 57 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 2jysA12 GLN 57 HG2 0.02 0.07 -0.13 -0.04 2.40 2.32 2jysA12 GLN 57 HG3 0.02 -0.08 -0.42 -0.04 2.39 1.87 2jysA12 GLN 57 HE21 -0.04 0.04 0.00 -0.04 6.97 6.93 2jysA12 GLN 57 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 2jysA12 ASP 58 H 0.16 0.11 0.20 -0.55 8.40 8.32 2jysA12 ASP 58 HA 0.01 -0.02 0.91 -0.75 4.63 4.77 2jysA12 ASP 58 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 2jysA12 ASP 58 HB3 -0.23 0.14 0.16 -0.04 2.70 2.73 2jysA12 VAL 59 H -0.08 0.98 0.38 -0.55 8.24 8.97 2jysA12 VAL 59 HA 0.18 0.20 0.83 -0.75 4.13 4.59 2jysA12 VAL 59 HB 0.00 -0.12 0.02 -0.04 2.12 1.98 2jysA12 VAL 59 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 2jysA12 VAL 59 HG23 0.04 0.01 -0.36 -0.04 0.95 0.59 2jysA12 TYR 60 H 0.35 0.56 0.33 -0.55 8.29 8.99 2jysA12 TYR 60 HA 0.08 0.18 1.02 -0.75 4.56 5.08 2jysA12 TYR 60 HB2 0.03 0.04 -0.02 -0.04 3.06 3.07 2jysA12 TYR 60 HB3 0.06 -0.01 -0.11 -0.04 2.98 2.87 2jysA12 TYR 60 HD2 0.03 -0.08 -0.20 -0.04 7.15 6.86 2jysA12 TYR 60 HE2 0.01 0.12 -0.15 -0.04 6.85 6.80 2jysA12 TYR 61 H 0.25 0.42 0.21 -0.55 8.29 8.61 2jysA12 TYR 61 HA 0.11 0.18 0.91 -0.75 4.56 5.00 2jysA12 TYR 61 HB2 0.05 -0.05 -0.01 -0.04 3.06 3.00 2jysA12 TYR 61 HB3 0.06 0.04 0.16 -0.04 2.98 3.20 2jysA12 TYR 61 HD2 0.06 -0.04 -0.24 -0.04 7.15 6.88 2jysA12 TYR 61 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.69 2jysA12 LEU 62 H -0.18 0.53 0.28 -0.55 8.37 8.45 2jysA12 LEU 62 HA 0.07 0.21 0.93 -0.75 4.35 4.81 2jysA12 LEU 62 HB2 0.05 0.00 -0.07 -0.04 1.64 1.58 2jysA12 LEU 62 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.63 2jysA12 LEU 62 HG 0.07 -0.05 -0.40 -0.04 1.64 1.22 2jysA12 LEU 62 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 2jysA12 LEU 62 HD23 0.12 0.04 -0.23 -0.04 0.89 0.77 2jysA12 THR 63 H 0.10 0.18 0.15 -0.55 8.28 8.15 2jysA12 THR 63 HA -0.11 0.21 1.04 -0.75 4.39 4.77 2jysA12 THR 63 HB 0.06 -0.03 0.16 -0.04 4.32 4.47 2jysA12 THR 63 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 2jysA12 PHE 64 H -0.58 0.68 0.33 -0.55 8.34 8.22 2jysA12 PHE 64 HA -0.04 0.12 0.99 -0.75 4.62 4.93 2jysA12 PHE 64 HB2 -0.09 0.02 -0.21 -0.04 3.15 2.83 2jysA12 PHE 64 HB3 -0.12 -0.09 -0.16 -0.04 3.06 2.66 2jysA12 PHE 64 HD2 -0.05 -0.08 -0.44 -0.04 7.28 6.66 2jysA12 PHE 64 HE2 -0.03 -0.00 -0.14 -0.04 7.38 7.18 2jysA12 PHE 64 HZ -0.00 -0.05 -0.13 -0.04 7.32 7.10 2jysA12 LYS 65 H 0.09 0.59 0.34 -0.55 8.42 8.88 2jysA12 LYS 65 HA -0.09 0.25 0.60 -0.75 4.32 4.32 2jysA12 LYS 65 HB2 0.02 -0.06 0.10 -0.04 1.87 1.88 2jysA12 LYS 65 HB3 -0.02 -0.07 -0.28 -0.04 1.79 1.37 2jysA12 LYS 65 HG2 -0.05 -0.01 -0.18 -0.04 1.46 1.17 2jysA12 LYS 65 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 2jysA12 LYS 65 HD2 -0.03 0.01 -0.20 -0.04 1.69 1.42 2jysA12 LYS 65 HD3 -0.02 0.05 -0.10 -0.04 1.68 1.56 2jysA12 LYS 65 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2jysA12 LYS 65 HE3 0.00 -0.07 -0.09 -0.04 2.99 2.79 2jysA12 VAL 66 H -0.02 0.94 0.25 -0.55 8.24 8.86 2jysA12 VAL 66 HA 0.20 0.15 1.00 -0.75 4.13 4.72 2jysA12 VAL 66 HB 0.42 0.06 0.17 -0.04 2.12 2.73 2jysA12 VAL 66 HG13 0.36 0.01 -0.06 -0.04 0.97 1.24 2jysA12 VAL 66 HG23 0.36 0.02 -0.14 -0.04 0.95 1.15 2jysA12 GLN 67 H 0.09 0.46 0.17 -0.55 8.47 8.64 2jysA12 GLN 67 HA 0.04 0.01 0.30 -0.75 4.36 3.96 2jysA12 GLN 67 HB2 0.11 0.28 0.02 -0.04 2.15 2.52 2jysA12 GLN 67 HB3 0.05 0.01 0.19 -0.04 2.02 2.23 2jysA12 GLN 67 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 2jysA12 GLN 67 HG3 0.16 -0.06 -0.18 -0.04 2.39 2.28 2jysA12 GLN 67 HE21 0.07 -0.08 -0.00 -0.04 6.97 6.92 2jysA12 GLN 67 HE22 0.03 0.04 -0.02 -0.04 7.69 7.71 2jysA12 GLY 68 H 0.01 0.03 -0.40 -0.55 8.43 7.52 2jysA12 GLY 68 HA2 -0.03 -0.04 0.14 -0.51 4.01 3.58 2jysA12 GLY 68 HA3 -0.04 0.15 0.44 -0.51 4.01 4.05 2jysA12 ARG 69 H -0.06 -0.03 -0.65 -0.55 8.46 7.16 2jysA12 ARG 69 HA -0.19 0.18 0.87 -0.75 4.34 4.44 2jysA12 ARG 69 HB2 -0.34 0.15 0.13 -0.04 1.90 1.81 2jysA12 ARG 69 HB3 -0.56 0.02 -0.02 -0.04 1.80 1.20 2jysA12 ARG 69 HG2 -0.28 0.04 -0.15 -0.04 1.67 1.25 2jysA12 ARG 69 HG3 -0.22 0.14 -0.47 -0.04 1.67 1.08 2jysA12 ARG 69 HD2 -1.02 -0.03 -0.03 -0.04 3.22 2.10 2jysA12 ARG 69 HD3 -0.78 -0.03 -0.03 -0.04 3.22 2.33 2jysA12 LYS 70 H -0.13 0.18 0.02 -0.55 8.42 7.94 2jysA12 LYS 70 HA -0.12 -0.04 0.33 -0.75 4.32 3.72 2jysA12 LYS 70 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.80 2jysA12 LYS 70 HB3 -0.09 0.03 0.08 -0.04 1.79 1.77 2jysA12 LYS 70 HG2 -0.09 0.03 -0.27 -0.04 1.46 1.09 2jysA12 LYS 70 HG3 -0.07 -0.05 -0.14 -0.04 1.46 1.16 2jysA12 LYS 70 HD2 -0.03 -0.00 -0.06 -0.04 1.69 1.55 2jysA12 LYS 70 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.54 2jysA12 LYS 70 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 2jysA12 LYS 70 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.79 2jysA12 VAL 71 H -0.30 0.56 0.35 -0.55 8.24 8.29 2jysA12 VAL 71 HA -0.12 0.10 0.80 -0.75 4.13 4.15 2jysA12 VAL 71 HB -0.28 -0.04 0.13 -0.04 2.12 1.88 2jysA12 VAL 71 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 2jysA12 VAL 71 HG23 -0.11 0.00 -0.36 -0.04 0.95 0.44 2jysA12 GLU 72 H -0.06 0.20 0.19 -0.55 8.60 8.38 2jysA12 GLU 72 HA -0.33 0.21 1.21 -0.75 4.29 4.62 2jysA12 GLU 72 HB2 0.23 -0.01 0.10 -0.04 2.09 2.36 2jysA12 GLU 72 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 2jysA12 GLU 72 HG2 -0.04 -0.07 -0.08 -0.04 2.34 2.11 2jysA12 GLU 72 HG3 -0.05 -0.10 -0.23 -0.04 2.34 1.93 2jysA12 ALA 73 H -0.44 0.55 0.35 -0.55 8.40 8.30 2jysA12 ALA 73 HA 0.10 0.10 0.60 -0.75 4.34 4.38 2jysA12 ALA 73 HB3 0.08 0.01 -0.08 -0.04 1.41 1.37 2jysA12 GLU 74 H 0.14 0.11 0.19 -0.55 8.60 8.50 2jysA12 GLU 74 HA 0.13 0.23 0.83 -0.75 4.29 4.72 2jysA12 GLU 74 HB2 0.12 -0.05 0.11 -0.04 2.09 2.24 2jysA12 GLU 74 HB3 0.13 0.00 -0.00 -0.04 1.99 2.09 2jysA12 GLU 74 HG2 0.36 0.01 -0.14 -0.04 2.34 2.54 2jysA12 GLU 74 HG3 0.32 -0.04 0.04 -0.04 2.34 2.62 2jysA12 VAL 75 H 0.12 0.96 0.51 -0.55 8.24 9.27 2jysA12 VAL 75 HA 0.02 0.45 0.83 -0.75 4.13 4.67 2jysA12 VAL 75 HB -0.09 -0.08 -0.20 -0.04 2.12 1.71 2jysA12 VAL 75 HG13 -0.03 -0.01 -0.42 -0.04 0.97 0.47 2jysA12 VAL 75 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.60 2jysA12 LEU 76 H -0.01 0.30 0.35 -0.55 8.37 8.46 2jysA12 LEU 76 HA 0.07 0.19 0.99 -0.75 4.35 4.85 2jysA12 LEU 76 HB2 0.04 0.01 -0.04 -0.04 1.64 1.60 2jysA12 LEU 76 HB3 0.00 -0.05 0.06 -0.04 1.64 1.62 2jysA12 LEU 76 HG -0.01 0.16 -0.03 -0.04 1.64 1.72 2jysA12 LEU 76 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 2jysA12 LEU 76 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jysA12 ALA 77 H -0.09 0.16 0.16 -0.55 8.40 8.08 2jysA12 ALA 77 HA -0.13 0.21 0.53 -0.75 4.34 4.19 2jysA12 ALA 77 HB3 -0.22 -0.02 0.07 -0.04 1.41 1.21 2jysA12 SER 78 H -0.10 0.23 0.50 -0.55 8.46 8.54 2jysA12 SER 78 HA -0.19 0.22 0.82 -0.75 4.49 4.59 2jysA12 SER 78 HB2 -0.04 0.09 -0.28 -0.04 3.95 3.68 2jysA12 SER 78 HB3 -0.03 -0.07 -0.10 -0.04 3.93 3.69 2jysA12 PRO 79 HA -0.12 0.07 0.44 -0.51 4.44 4.31 2jysA12 PRO 79 HB2 -0.15 0.04 0.06 -0.04 2.28 2.19 2jysA12 PRO 79 HB3 -0.14 0.03 0.11 -0.04 2.02 1.98 2jysA12 PRO 79 HG2 -0.49 0.02 -0.02 -0.04 2.03 1.51 2jysA12 PRO 79 HG3 -0.23 0.06 0.05 -0.04 2.03 1.87 2jysA12 PRO 79 HD2 -0.54 0.10 0.20 -0.04 3.68 3.41 2jysA12 PRO 79 HD3 -0.23 0.17 0.15 -0.04 3.65 3.71 2jysA12 TYR 80 H -0.45 -0.07 -0.72 -0.55 8.29 6.50 2jysA12 TYR 80 HA 0.05 0.06 0.32 -0.75 4.56 4.24 2jysA12 TYR 80 HB2 -0.32 0.07 -0.13 -0.04 3.06 2.64 2jysA12 TYR 80 HB3 -0.06 -0.07 0.01 -0.04 2.98 2.81 2jysA12 TYR 80 HD2 -0.05 0.03 -0.10 -0.04 7.15 7.00 2jysA12 TYR 80 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 2jysA12 ASP 81 H 0.38 0.10 0.10 -0.55 8.40 8.43 2jysA12 ASP 81 HA 0.10 0.22 0.84 -0.75 4.63 5.04 2jysA12 ASP 81 HB2 0.11 0.01 0.21 -0.04 2.71 3.00 2jysA12 ASP 81 HB3 0.11 0.04 0.06 -0.04 2.70 2.87 2jysA12 TYR 82 H 0.04 0.01 -0.31 -0.55 8.29 7.47 2jysA12 TYR 82 HA 0.08 0.22 0.75 -0.75 4.56 4.85 2jysA12 TYR 82 HB2 0.07 0.11 0.14 -0.04 3.06 3.34 2jysA12 TYR 82 HB3 0.11 0.01 -0.19 -0.04 2.98 2.87 2jysA12 TYR 82 HD2 0.10 -0.06 -0.01 -0.04 7.15 7.14 2jysA12 TYR 82 HE2 -0.16 -0.00 -0.12 -0.04 6.85 6.53 2jysA12 ILE 83 H 0.32 0.31 0.29 -0.55 8.25 8.62 2jysA12 ILE 83 HA -0.26 0.19 1.00 -0.75 4.18 4.35 2jysA12 ILE 83 HB -0.07 -0.10 -0.08 -0.04 1.89 1.59 2jysA12 ILE 83 HG12 -0.20 0.03 -0.21 -0.04 1.49 1.06 2jysA12 ILE 83 HG13 -0.02 -0.08 -0.49 -0.04 1.21 0.58 2jysA12 ILE 83 HG23 -0.31 0.01 -0.08 -0.04 0.93 0.52 2jysA12 ILE 83 HD13 -0.18 -0.02 -0.33 -0.04 0.88 0.31 2jysA12 LEU 84 H -0.18 0.89 0.39 -0.55 8.37 8.92 2jysA12 LEU 84 HA 0.13 0.19 1.07 -0.75 4.35 4.99 2jysA12 LEU 84 HB2 -0.08 -0.04 0.27 -0.04 1.64 1.75 2jysA12 LEU 84 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 2jysA12 LEU 84 HG -0.20 -0.06 -0.41 -0.04 1.64 0.93 2jysA12 LEU 84 HD13 -0.16 0.03 -0.18 -0.04 0.93 0.59 2jysA12 LEU 84 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2jysA12 LEU 85 H 0.05 0.55 0.20 -0.55 8.37 8.62 2jysA12 LEU 85 HA 0.02 0.10 0.74 -0.75 4.35 4.45 2jysA12 LEU 85 HB2 0.26 -0.05 -0.06 -0.04 1.64 1.75 2jysA12 LEU 85 HB3 0.21 0.06 -0.07 -0.04 1.64 1.81 2jysA12 LEU 85 HG 0.19 0.04 -0.20 -0.04 1.64 1.63 2jysA12 LEU 85 HD13 0.01 0.01 -0.50 -0.04 0.93 0.41 2jysA12 LEU 85 HD23 0.17 -0.01 -0.51 -0.04 0.89 0.50 2jysA12 ASN 86 H 0.01 0.10 0.10 -0.55 8.53 8.19 2jysA12 ASN 86 HA -0.23 0.33 0.51 -0.75 4.76 4.62 2jysA12 ASN 86 HB2 -0.04 0.02 -0.49 -0.04 2.88 2.32 2jysA12 ASN 86 HB3 -0.02 -0.15 -0.06 -0.04 2.79 2.52 2jysA12 ASN 86 HD21 -0.03 -0.19 -0.18 -0.04 7.03 6.60 2jysA12 ASN 86 HD22 -0.05 0.21 -0.23 -0.04 7.74 7.62 2jysA12 PRO 87 HA 0.34 0.10 0.30 -0.51 4.44 4.67 2jysA12 PRO 87 HB2 0.08 0.06 -0.04 -0.04 2.28 2.33 2jysA12 PRO 87 HB3 -0.14 -0.05 0.05 -0.04 2.02 1.83 2jysA12 PRO 87 HG2 -0.12 -0.02 0.11 -0.04 2.03 1.96 2jysA12 PRO 87 HG3 -0.32 0.18 0.24 -0.04 2.03 2.10 2jysA12 PRO 87 HD2 -0.22 0.19 0.17 -0.04 3.68 3.77 2jysA12 PRO 87 HD3 -0.60 0.30 0.17 -0.04 3.65 3.49 2jysA12 SER 88 H -0.06 0.13 -0.29 -0.55 8.46 7.70 2jysA12 SER 88 HA -0.02 0.15 0.45 -0.75 4.49 4.32 2jysA12 SER 88 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2jysA12 SER 88 HB3 0.00 0.02 0.04 -0.04 3.93 3.94 2jysA12 ASP 89 H -0.03 -0.01 -0.40 -0.55 8.40 7.42 2jysA12 ASP 89 HA 0.02 0.12 0.49 -0.75 4.63 4.51 2jysA12 ASP 89 HB2 0.11 0.02 0.01 -0.04 2.71 2.81 2jysA12 ASP 89 HB3 0.06 -0.09 0.07 -0.04 2.70 2.69 2jysA12 VAL 90 H -0.16 0.27 -0.37 -0.55 8.24 7.42 2jysA12 VAL 90 HA -2.30 0.19 0.85 -0.75 4.13 2.11 2jysA12 VAL 90 HB -0.87 -0.11 0.12 -0.04 2.12 1.21 2jysA12 VAL 90 HG13 0.05 0.02 -0.11 -0.04 0.97 0.88 2jysA12 VAL 90 HG23 0.17 -0.02 -0.03 -0.04 0.95 1.03 2jysA12 PRO 91 HA -0.14 0.15 0.41 -0.51 4.44 4.35 2jysA12 PRO 91 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 2jysA12 PRO 91 HB3 -0.02 0.07 0.07 -0.04 2.02 2.09 2jysA12 PRO 91 HG2 0.27 -0.04 0.03 -0.04 2.03 2.24 2jysA12 PRO 91 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 2jysA12 PRO 91 HD2 -0.60 0.12 0.14 -0.04 3.68 3.30 2jysA12 PRO 91 HD3 -0.19 0.28 -0.63 -0.04 3.65 3.07 2jysA12 TRP 92 H -0.41 0.10 -0.22 -0.55 7.97 6.89 2jysA12 TRP 92 HA -0.01 0.14 0.44 -0.75 4.62 4.43 2jysA12 TRP 92 HB2 -0.02 0.03 -0.02 -0.04 3.23 3.17 2jysA12 TRP 92 HB3 -0.00 -0.01 0.05 -0.04 3.23 3.23 2jysA12 TRP 92 HD1 -0.03 0.05 -0.29 -0.04 7.22 6.91 2jysA12 TRP 92 HE1 0.00 0.00 -0.06 -0.04 10.20 10.11 2jysA12 TRP 92 HE3 0.01 -0.01 0.06 -0.04 7.59 7.61 2jysA12 TRP 92 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.38 2jysA12 TRP 92 HZ3 0.00 0.05 0.13 -0.04 7.13 7.28 2jysA12 TRP 92 HH2 -0.02 -0.02 0.01 -0.04 7.19 7.12 2jysA12 LEU 93 H -1.23 0.03 -0.34 -0.55 8.37 6.29 2jysA12 LEU 93 HA -0.05 -0.01 0.27 -0.75 4.35 3.80 2jysA12 LEU 93 HB2 -0.47 0.19 0.05 -0.04 1.64 1.37 2jysA12 LEU 93 HB3 -0.55 -0.06 -0.03 -0.04 1.64 0.96 2jysA12 LEU 93 HG -0.90 -0.06 0.01 -0.04 1.64 0.65 2jysA12 LEU 93 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.70 2jysA12 LEU 93 HD23 0.20 -0.00 -0.04 -0.04 0.89 1.00 2jysA12 MET 94 H -0.22 0.13 -0.48 -0.55 8.47 7.35 2jysA12 MET 94 HA -0.19 -0.07 0.44 -0.75 4.52 3.94 2jysA12 MET 94 HB2 -0.05 0.17 0.07 -0.04 2.15 2.31 2jysA12 MET 94 HB3 -0.03 -0.01 -0.02 -0.04 2.03 1.93 2jysA12 MET 94 HG2 -0.04 -0.07 -0.00 -0.04 2.63 2.48 2jysA12 MET 94 HG3 -0.03 0.05 0.04 -0.04 2.56 2.59 2jysA12 MET 94 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 2jysA12 LYS 95 H -0.08 0.05 0.21 -0.55 8.42 8.04 2jysA12 LYS 95 HA -0.01 0.20 0.83 -0.75 4.32 4.58 2jysA12 LYS 95 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.86 2jysA12 LYS 95 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 2jysA12 LYS 95 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.41 2jysA12 LYS 95 HG3 -0.07 0.14 -0.02 -0.04 1.46 1.47 2jysA12 LYS 95 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 2jysA12 LYS 95 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2jysA12 LYS 95 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2jysA12 LYS 95 HE3 -0.05 0.09 0.01 -0.04 2.99 3.00 2jysA12 LYS 96 H 0.00 0.16 0.04 -0.55 8.42 8.07 2jysA12 LYS 96 HA -0.00 0.22 0.93 -0.75 4.32 4.71 2jysA12 LYS 96 HB2 0.01 0.03 -0.06 -0.04 1.87 1.81 2jysA12 LYS 96 HB3 0.01 -0.05 0.18 -0.04 1.79 1.89 2jysA12 LYS 96 HG2 0.01 0.08 -0.02 -0.04 1.46 1.49 2jysA12 LYS 96 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 2jysA12 LYS 96 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2jysA12 LYS 96 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 2jysA12 LYS 96 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2jysA12 LYS 96 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2jysA12 PRO 97 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2jysA12 PRO 97 HB2 -0.00 0.10 -0.05 -0.04 2.28 2.29 2jysA12 PRO 97 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2jysA12 PRO 97 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 2jysA12 PRO 97 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2jysA12 PRO 97 HD2 -0.00 0.15 0.18 -0.04 3.68 3.96 2jysA12 PRO 97 HD3 -0.01 0.11 -0.26 -0.04 3.65 3.45 2jysA12 LEU 98 H 0.00 0.07 0.09 -0.55 8.37 7.99 2jysA12 LEU 98 HA 0.00 0.15 0.25 -0.75 4.35 3.99 2jysA12 LEU 98 HB2 0.00 0.03 0.10 -0.04 1.64 1.72 2jysA12 LEU 98 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 2jysA12 LEU 98 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2jysA12 LEU 98 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2jysA12 LEU 98 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87