============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 7.679 1.341 3.137 -99.200 -91.000 TYR 10 0.840 4.696 -11.386 -2.062 -99.200 -91.000 HIS 16 0.900 -12.877 -10.494 -1.029 -99.200 -91.000 PHE 19 1.000 -13.199 -9.926 4.702 -99.200 -91.000 PHE 23 1.000 -3.009 1.129 -1.630 -99.200 -91.000 PHE 39 1.000 -4.944 -3.932 -0.554 -99.200 -91.000 HIS 40 0.900 -2.618 0.113 6.445 -99.200 -91.000 TRP 55 1.040 -5.443 -11.093 -4.517 -99.200 -91.000 TRP6 55 1.020 -5.577 -9.843 -2.593 -99.200 -91.000 TYR 58 0.840 -11.745 -5.039 -7.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA16 ALA 1 HA -0.04 -0.07 0.18 -0.75 4.34 3.65 2jyoA16 ALA 1 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 2jyoA16 SER 2 H -0.06 0.20 0.07 -0.55 8.46 8.12 2jyoA16 SER 2 HA -0.18 0.07 0.53 -0.75 4.49 4.15 2jyoA16 SER 2 HB2 -0.08 -0.03 0.01 -0.04 3.95 3.81 2jyoA16 SER 2 HB3 -0.16 0.09 0.15 -0.04 3.93 3.97 2jyoA16 ASN 3 H -0.35 0.69 0.33 -0.55 8.53 8.65 2jyoA16 ASN 3 HA -0.07 0.10 0.73 -0.75 4.76 4.77 2jyoA16 ASN 3 HB2 -0.11 -0.02 0.16 -0.04 2.88 2.86 2jyoA16 ASN 3 HB3 -0.25 -0.01 0.25 -0.04 2.79 2.74 2jyoA16 ASN 3 HD21 0.01 -0.01 0.04 -0.04 7.03 7.04 2jyoA16 ASN 3 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 2jyoA16 PHE 4 H -0.73 0.17 0.20 -0.55 8.34 7.42 2jyoA16 PHE 4 HA -0.00 0.27 0.82 -0.75 4.62 4.94 2jyoA16 PHE 4 HB2 -0.01 -0.10 0.06 -0.04 3.15 3.06 2jyoA16 PHE 4 HB3 -0.01 0.08 -0.09 -0.04 3.06 3.00 2jyoA16 PHE 4 HD2 -0.02 -0.01 -0.27 -0.04 7.28 6.94 2jyoA16 PHE 4 HE2 -0.02 0.09 0.02 -0.04 7.38 7.43 2jyoA16 PHE 4 HZ -0.02 -0.22 0.18 -0.04 7.32 7.22 2jyoA16 ASP 5 H 0.29 0.21 0.01 -0.55 8.40 8.36 2jyoA16 ASP 5 HA 0.13 0.08 0.81 -0.75 4.63 4.90 2jyoA16 ASP 5 HB2 0.05 0.07 -0.15 -0.04 2.71 2.64 2jyoA16 ASP 5 HB3 0.07 -0.02 0.09 -0.04 2.70 2.80 2jyoA16 CYS 6 H 0.27 0.07 -0.00 -0.55 8.50 8.29 2jyoA16 CYS 6 HA 0.06 -0.04 0.36 -0.75 4.58 4.21 2jyoA16 CYS 6 HB2 0.06 0.05 -0.19 -0.04 2.97 2.85 2jyoA16 CYS 6 HB3 0.15 0.09 -0.01 -0.04 2.97 3.16 2jyoA16 CYS 7 H 0.00 0.02 0.05 -0.55 8.50 8.03 2jyoA16 CYS 7 HA -0.00 0.15 0.59 -0.75 4.58 4.56 2jyoA16 CYS 7 HB2 -0.01 -0.03 -0.03 -0.04 2.97 2.86 2jyoA16 CYS 7 HB3 -0.01 0.08 0.15 -0.04 2.97 3.14 2jyoA16 LEU 8 H -0.02 0.17 0.15 -0.55 8.37 8.13 2jyoA16 LEU 8 HA -0.04 0.11 0.44 -0.75 4.35 4.11 2jyoA16 LEU 8 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 2jyoA16 LEU 8 HB3 -0.04 0.01 0.11 -0.04 1.64 1.69 2jyoA16 LEU 8 HG -0.01 0.01 0.06 -0.04 1.64 1.65 2jyoA16 LEU 8 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2jyoA16 LEU 8 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2jyoA16 GLY 9 H -0.07 0.06 -0.43 -0.55 8.43 7.45 2jyoA16 GLY 9 HA2 -0.37 0.08 0.27 -0.51 4.01 3.47 2jyoA16 GLY 9 HA3 -0.16 0.08 0.33 -0.51 4.01 3.76 2jyoA16 TYR 10 H -0.66 0.17 0.13 -0.55 8.29 7.37 2jyoA16 TYR 10 HA 0.03 0.21 1.02 -0.75 4.56 5.06 2jyoA16 TYR 10 HB2 0.05 -0.00 -0.09 -0.04 3.06 2.98 2jyoA16 TYR 10 HB3 0.00 0.01 -0.21 -0.04 2.98 2.74 2jyoA16 TYR 10 HD2 0.02 0.05 -0.06 -0.04 7.15 7.12 2jyoA16 TYR 10 HE2 0.01 0.06 0.04 -0.04 6.85 6.92 2jyoA16 THR 11 H 0.24 0.58 0.30 -0.55 8.28 8.85 2jyoA16 THR 11 HA 0.12 0.12 0.39 -0.75 4.39 4.28 2jyoA16 THR 11 HB 0.11 0.02 0.06 -0.04 4.32 4.47 2jyoA16 THR 11 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.28 2jyoA16 ASP 12 H 0.09 0.19 0.09 -0.55 8.40 8.23 2jyoA16 ASP 12 HA 0.15 0.14 0.79 -0.75 4.63 4.96 2jyoA16 ASP 12 HB2 0.09 0.04 0.13 -0.04 2.71 2.93 2jyoA16 ASP 12 HB3 0.05 0.01 0.26 -0.04 2.70 2.97 2jyoA16 ARG 13 H 0.10 0.34 -0.23 -0.55 8.46 8.12 2jyoA16 ARG 13 HA -0.17 0.23 0.71 -0.75 4.34 4.35 2jyoA16 ARG 13 HB2 -0.15 -0.06 -0.14 -0.04 1.90 1.52 2jyoA16 ARG 13 HB3 -0.25 -0.01 -0.00 -0.04 1.80 1.49 2jyoA16 ARG 13 HG2 -0.08 0.13 -0.10 -0.04 1.67 1.58 2jyoA16 ARG 13 HG3 -0.01 -0.15 -0.44 -0.04 1.67 1.03 2jyoA16 ARG 13 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 2jyoA16 ARG 13 HD3 -0.03 -0.05 -0.11 -0.04 3.22 3.00 2jyoA16 ILE 14 H -0.48 0.23 0.01 -0.55 8.25 7.46 2jyoA16 ILE 14 HA -2.89 0.09 0.64 -0.75 4.18 1.26 2jyoA16 ILE 14 HB -0.35 0.01 0.18 -0.04 1.89 1.68 2jyoA16 ILE 14 HG12 -0.16 0.02 0.03 -0.04 1.49 1.34 2jyoA16 ILE 14 HG13 -0.94 -0.03 0.11 -0.04 1.21 0.30 2jyoA16 ILE 14 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2jyoA16 ILE 14 HD13 -0.28 -0.03 -0.39 -0.04 0.88 0.14 2jyoA16 LEU 15 H -1.92 0.09 -0.12 -0.55 8.37 5.88 2jyoA16 LEU 15 HA -0.14 0.12 0.60 -0.75 4.35 4.18 2jyoA16 LEU 15 HB2 0.70 -0.02 0.00 -0.04 1.64 2.28 2jyoA16 LEU 15 HB3 0.25 0.04 -0.02 -0.04 1.64 1.87 2jyoA16 LEU 15 HG 0.27 0.03 -0.05 -0.04 1.64 1.86 2jyoA16 LEU 15 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.86 2jyoA16 LEU 15 HD23 0.09 -0.04 -0.15 -0.04 0.89 0.76 2jyoA16 HIS 16 H 0.22 0.14 0.14 -0.55 8.41 8.36 2jyoA16 HIS 16 HA 0.05 0.33 0.95 -0.75 4.63 5.20 2jyoA16 HIS 16 HB2 -0.40 -0.03 0.02 -0.04 3.26 2.81 2jyoA16 HIS 16 HB3 -0.19 -0.10 0.08 -0.04 3.20 2.95 2jyoA16 HIS 16 HD2 0.04 0.25 -0.42 -0.04 6.97 6.80 2jyoA16 HIS 16 HE1 -0.05 -0.00 -0.01 -0.04 7.75 7.64 2jyoA16 PRO 17 HA -0.09 0.15 0.53 -0.51 4.44 4.53 2jyoA16 PRO 17 HB2 -0.06 0.05 0.01 -0.04 2.28 2.24 2jyoA16 PRO 17 HB3 -0.08 0.13 0.10 -0.04 2.02 2.13 2jyoA16 PRO 17 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 2jyoA16 PRO 17 HG3 -0.14 0.08 0.07 -0.04 2.03 2.00 2jyoA16 PRO 17 HD2 -0.02 0.10 0.23 -0.04 3.68 3.96 2jyoA16 PRO 17 HD3 0.09 0.20 0.20 -0.04 3.65 4.09 2jyoA16 LYS 18 H -0.12 0.09 -0.24 -0.55 8.42 7.59 2jyoA16 LYS 18 HA -0.13 0.15 0.35 -0.75 4.32 3.93 2jyoA16 LYS 18 HB2 -0.30 0.06 0.08 -0.04 1.87 1.66 2jyoA16 LYS 18 HB3 -0.25 -0.01 0.08 -0.04 1.79 1.57 2jyoA16 LYS 18 HG2 -0.54 -0.11 -0.04 -0.04 1.46 0.72 2jyoA16 LYS 18 HG3 -2.13 0.05 -0.35 -0.04 1.46 -1.01 2jyoA16 LYS 18 HD2 -0.50 0.00 -0.04 -0.04 1.69 1.11 2jyoA16 LYS 18 HD3 -0.45 0.03 -0.04 -0.04 1.68 1.18 2jyoA16 LYS 18 HE2 -0.20 -0.03 0.00 -0.04 2.99 2.72 2jyoA16 LYS 18 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2jyoA16 PHE 19 H -0.07 0.22 -0.65 -0.55 8.34 7.29 2jyoA16 PHE 19 HA 0.02 0.22 0.90 -0.75 4.62 5.01 2jyoA16 PHE 19 HB2 0.01 -0.06 0.08 -0.04 3.15 3.14 2jyoA16 PHE 19 HB3 0.01 -0.07 0.13 -0.04 3.06 3.09 2jyoA16 PHE 19 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 2jyoA16 PHE 19 HE2 -0.08 0.04 -0.03 -0.04 7.38 7.27 2jyoA16 PHE 19 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jyoA16 ILE 20 H 0.04 0.17 -0.04 -0.55 8.25 7.88 2jyoA16 ILE 20 HA 0.11 0.04 0.62 -0.75 4.18 4.20 2jyoA16 ILE 20 HB -0.11 -0.03 0.05 -0.04 1.89 1.76 2jyoA16 ILE 20 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.18 2jyoA16 ILE 20 HG13 0.05 -0.08 -0.23 -0.04 1.21 0.90 2jyoA16 ILE 20 HG23 -0.02 0.03 -0.28 -0.04 0.93 0.63 2jyoA16 ILE 20 HD13 -0.66 -0.06 -0.41 -0.04 0.88 -0.29 2jyoA16 VAL 21 H 0.12 0.57 0.41 -0.55 8.24 8.80 2jyoA16 VAL 21 HA 0.05 0.23 0.93 -0.75 4.13 4.58 2jyoA16 VAL 21 HB 0.07 -0.08 -0.05 -0.04 2.12 2.01 2jyoA16 VAL 21 HG13 0.08 0.04 -0.28 -0.04 0.97 0.77 2jyoA16 VAL 21 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 2jyoA16 GLY 22 H 0.17 0.29 0.26 -0.55 8.43 8.61 2jyoA16 GLY 22 HA2 0.11 0.15 0.66 -0.51 4.01 4.43 2jyoA16 GLY 22 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 2jyoA16 PHE 23 H 0.23 0.30 0.16 -0.55 8.34 8.48 2jyoA16 PHE 23 HA 0.41 0.19 1.02 -0.75 4.62 5.49 2jyoA16 PHE 23 HB2 0.56 -0.02 -0.10 -0.04 3.15 3.55 2jyoA16 PHE 23 HB3 0.18 0.03 -0.02 -0.04 3.06 3.21 2jyoA16 PHE 23 HD2 -0.07 0.03 -0.16 -0.04 7.28 7.04 2jyoA16 PHE 23 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.11 2jyoA16 PHE 23 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 2jyoA16 THR 24 H -0.15 0.80 0.23 -0.55 8.28 8.61 2jyoA16 THR 24 HA -0.64 0.14 0.73 -0.75 4.39 3.86 2jyoA16 THR 24 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 2jyoA16 THR 24 HG23 -0.15 0.03 -0.08 -0.04 1.22 0.97 2jyoA16 ARG 25 H -0.71 0.19 0.08 -0.55 8.46 7.47 2jyoA16 ARG 25 HA -0.22 -0.06 0.74 -0.75 4.34 4.05 2jyoA16 ARG 25 HB2 -0.02 0.06 -0.02 -0.04 1.90 1.88 2jyoA16 ARG 25 HB3 0.15 -0.01 0.05 -0.04 1.80 1.95 2jyoA16 ARG 25 HG2 -0.10 0.02 0.09 -0.04 1.67 1.64 2jyoA16 ARG 25 HG3 -0.08 -0.02 -0.00 -0.04 1.67 1.53 2jyoA16 ARG 25 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2jyoA16 ARG 25 HD3 0.02 -0.00 -0.10 -0.04 3.22 3.10 2jyoA16 GLN 26 H -0.24 0.50 0.49 -0.55 8.47 8.68 2jyoA16 GLN 26 HA -0.80 0.11 0.89 -0.75 4.36 3.81 2jyoA16 GLN 26 HB2 -0.85 0.02 0.02 -0.04 2.15 1.30 2jyoA16 GLN 26 HB3 -0.32 0.19 0.23 -0.04 2.02 2.08 2jyoA16 GLN 26 HG2 -0.08 -0.06 -0.25 -0.04 2.40 1.97 2jyoA16 GLN 26 HG3 -0.36 0.01 -0.08 -0.04 2.39 1.92 2jyoA16 GLN 26 HE21 -0.27 0.10 -0.09 -0.04 6.97 6.67 2jyoA16 GLN 26 HE22 -0.08 -0.08 -0.02 -0.04 7.69 7.46 2jyoA16 LEU 27 H 0.44 0.14 0.18 -0.55 8.37 8.58 2jyoA16 LEU 27 HA 0.07 0.21 0.79 -0.75 4.35 4.66 2jyoA16 LEU 27 HB2 0.17 -0.13 0.02 -0.04 1.64 1.66 2jyoA16 LEU 27 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 2jyoA16 LEU 27 HG 0.02 0.04 -0.38 -0.04 1.64 1.28 2jyoA16 LEU 27 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 2jyoA16 LEU 27 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 2jyoA16 ALA 28 H 0.07 0.14 -0.03 -0.55 8.40 8.03 2jyoA16 ALA 28 HA 0.07 0.40 0.29 -0.75 4.34 4.35 2jyoA16 ALA 28 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 2jyoA16 ASN 29 H 0.08 -0.04 -0.86 -0.55 8.53 7.15 2jyoA16 ASN 29 HA -0.01 0.30 0.91 -0.75 4.76 5.21 2jyoA16 ASN 29 HB2 0.03 -0.10 0.02 -0.04 2.88 2.79 2jyoA16 ASN 29 HB3 0.00 0.06 -0.03 -0.04 2.79 2.78 2jyoA16 ASN 29 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 2jyoA16 ASN 29 HD22 0.01 0.05 -0.04 -0.04 7.74 7.71 2jyoA16 GLU 30 H 0.00 -0.01 -0.01 -0.55 8.60 8.04 2jyoA16 GLU 30 HA -0.13 0.20 0.32 -0.75 4.29 3.94 2jyoA16 GLU 30 HB2 -0.13 -0.05 0.18 -0.04 2.09 2.05 2jyoA16 GLU 30 HB3 -0.14 0.02 0.22 -0.04 1.99 2.05 2jyoA16 GLU 30 HG2 0.07 -0.08 0.06 -0.04 2.34 2.34 2jyoA16 GLU 30 HG3 0.06 0.05 0.05 -0.04 2.34 2.46 2jyoA16 GLY 31 H -0.18 0.46 -0.94 -0.55 8.43 7.22 2jyoA16 GLY 31 HA2 -0.20 0.26 0.52 -0.51 4.01 4.08 2jyoA16 GLY 31 HA3 -0.46 -0.02 0.86 -0.51 4.01 3.88 2jyoA16 CYS 32 H -0.18 0.02 0.04 -0.55 8.50 7.84 2jyoA16 CYS 32 HA -0.02 0.14 0.45 -0.75 4.58 4.41 2jyoA16 CYS 32 HB2 0.06 -0.02 0.17 -0.04 2.97 3.14 2jyoA16 CYS 32 HB3 0.15 0.09 0.08 -0.04 2.97 3.25 2jyoA16 ASP 33 H 0.01 0.10 0.16 -0.55 8.40 8.13 2jyoA16 ASP 33 HA 0.01 0.31 0.62 -0.75 4.63 4.81 2jyoA16 ASP 33 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 2jyoA16 ASP 33 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 2jyoA16 ILE 34 H 0.05 -0.02 -0.23 -0.55 8.25 7.50 2jyoA16 ILE 34 HA 0.04 0.25 0.86 -0.75 4.18 4.58 2jyoA16 ILE 34 HB 0.04 0.01 0.07 -0.04 1.89 1.97 2jyoA16 ILE 34 HG12 0.04 -0.10 -0.16 -0.04 1.49 1.23 2jyoA16 ILE 34 HG13 0.05 -0.02 -0.59 -0.04 1.21 0.61 2jyoA16 ILE 34 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 2jyoA16 ILE 34 HD13 -0.01 0.09 -0.14 -0.04 0.88 0.77 2jyoA16 ASN 35 H 0.06 0.22 0.08 -0.55 8.53 8.34 2jyoA16 ASN 35 HA 0.06 0.15 0.68 -0.75 4.76 4.90 2jyoA16 ASN 35 HB2 0.01 0.29 0.18 -0.04 2.88 3.32 2jyoA16 ASN 35 HB3 0.05 -0.20 -0.16 -0.04 2.79 2.43 2jyoA16 ASN 35 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.94 2jyoA16 ASN 35 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2jyoA16 ALA 36 H -0.04 0.23 0.16 -0.55 8.40 8.20 2jyoA16 ALA 36 HA 0.02 0.14 0.60 -0.75 4.34 4.35 2jyoA16 ALA 36 HB3 0.06 0.02 -0.04 -0.04 1.41 1.40 2jyoA16 ILE 37 H -0.13 0.73 0.17 -0.55 8.25 8.47 2jyoA16 ILE 37 HA -0.19 0.04 0.88 -0.75 4.18 4.16 2jyoA16 ILE 37 HB -0.40 -0.07 -0.02 -0.04 1.89 1.35 2jyoA16 ILE 37 HG12 -0.19 -0.03 -0.32 -0.04 1.49 0.91 2jyoA16 ILE 37 HG13 -0.27 0.02 -0.20 -0.04 1.21 0.71 2jyoA16 ILE 37 HG23 -0.71 -0.01 -0.23 -0.04 0.93 -0.06 2jyoA16 ILE 37 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.66 2jyoA16 ILE 38 H -0.27 0.42 0.26 -0.55 8.25 8.11 2jyoA16 ILE 38 HA -0.19 0.17 0.77 -0.75 4.18 4.17 2jyoA16 ILE 38 HB -0.27 0.19 0.27 -0.04 1.89 2.04 2jyoA16 ILE 38 HG12 -0.20 -0.03 -0.13 -0.04 1.49 1.09 2jyoA16 ILE 38 HG13 -0.28 -0.03 -0.03 -0.04 1.21 0.82 2jyoA16 ILE 38 HG23 -0.52 -0.02 -0.22 -0.04 0.93 0.13 2jyoA16 ILE 38 HD13 -0.30 0.00 -0.09 -0.04 0.88 0.45 2jyoA16 PHE 39 H -0.02 0.62 0.36 -0.55 8.34 8.75 2jyoA16 PHE 39 HA 0.18 0.18 1.04 -0.75 4.62 5.26 2jyoA16 PHE 39 HB2 0.13 -0.02 0.17 -0.04 3.15 3.40 2jyoA16 PHE 39 HB3 0.16 -0.00 -0.07 -0.04 3.06 3.11 2jyoA16 PHE 39 HD2 0.27 0.02 -0.03 -0.04 7.28 7.50 2jyoA16 PHE 39 HE2 -0.30 -0.02 -0.12 -0.04 7.38 6.90 2jyoA16 PHE 39 HZ -0.28 -0.02 -0.07 -0.04 7.32 6.92 2jyoA16 HIS 40 H 0.47 0.88 0.33 -0.55 8.41 9.54 2jyoA16 HIS 40 HA 0.11 0.11 0.82 -0.75 4.63 4.92 2jyoA16 HIS 40 HB2 0.09 -0.08 0.10 -0.04 3.26 3.34 2jyoA16 HIS 40 HB3 0.06 0.06 -0.08 -0.04 3.20 3.20 2jyoA16 HIS 40 HD2 0.11 0.10 -0.45 -0.04 6.97 6.68 2jyoA16 HIS 40 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.58 2jyoA16 THR 41 H 0.13 0.80 0.36 -0.55 8.28 9.02 2jyoA16 THR 41 HA 0.14 0.16 0.76 -0.75 4.39 4.70 2jyoA16 THR 41 HB 0.09 -0.01 0.22 -0.04 4.32 4.58 2jyoA16 THR 41 HG23 0.12 0.01 -0.04 -0.04 1.22 1.27 2jyoA16 LYS 42 H 0.12 0.79 0.32 -0.55 8.42 9.10 2jyoA16 LYS 42 HA 0.07 0.10 0.49 -0.75 4.32 4.22 2jyoA16 LYS 42 HB2 0.08 0.06 -0.03 -0.04 1.87 1.94 2jyoA16 LYS 42 HB3 0.11 0.01 0.06 -0.04 1.79 1.93 2jyoA16 LYS 42 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 2jyoA16 LYS 42 HG3 0.05 0.00 0.08 -0.04 1.46 1.55 2jyoA16 LYS 42 HD2 0.05 0.04 -0.03 -0.04 1.69 1.71 2jyoA16 LYS 42 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 2jyoA16 LYS 42 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2jyoA16 LYS 42 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2jyoA16 LYS 43 H 0.07 0.03 -0.45 -0.55 8.42 7.52 2jyoA16 LYS 43 HA 0.03 0.19 0.53 -0.75 4.32 4.31 2jyoA16 LYS 43 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.80 2jyoA16 LYS 43 HB3 -0.02 0.04 0.15 -0.04 1.79 1.93 2jyoA16 LYS 43 HG2 0.00 0.07 -0.01 -0.04 1.46 1.48 2jyoA16 LYS 43 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2jyoA16 LYS 43 HD2 -0.18 -0.04 0.03 -0.04 1.69 1.45 2jyoA16 LYS 43 HD3 -0.11 0.02 0.02 -0.04 1.68 1.58 2jyoA16 LYS 43 HE2 -0.25 -0.00 0.02 -0.04 2.99 2.72 2jyoA16 LYS 43 HE3 -0.38 -0.01 0.00 -0.04 2.99 2.56 2jyoA16 LYS 44 H 0.06 0.43 -0.68 -0.55 8.42 7.67 2jyoA16 LYS 44 HA 0.06 0.06 0.20 -0.75 4.32 3.89 2jyoA16 LYS 44 HB2 0.02 0.23 0.01 -0.04 1.87 2.09 2jyoA16 LYS 44 HB3 0.03 -0.05 0.13 -0.04 1.79 1.86 2jyoA16 LYS 44 HG2 0.03 0.04 -0.34 -0.04 1.46 1.15 2jyoA16 LYS 44 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.33 2jyoA16 LYS 44 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.64 2jyoA16 LYS 44 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 2jyoA16 LYS 44 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2jyoA16 LYS 44 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2jyoA16 LEU 45 H 0.05 -0.04 -0.51 -0.55 8.37 7.32 2jyoA16 LEU 45 HA 0.03 0.20 0.83 -0.75 4.35 4.66 2jyoA16 LEU 45 HB2 0.02 -0.11 -0.01 -0.04 1.64 1.50 2jyoA16 LEU 45 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2jyoA16 LEU 45 HG 0.01 0.22 -0.17 -0.04 1.64 1.65 2jyoA16 LEU 45 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2jyoA16 LEU 45 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 2jyoA16 SER 46 H 0.02 0.22 0.13 -0.55 8.46 8.28 2jyoA16 SER 46 HA -0.04 0.17 0.90 -0.75 4.49 4.77 2jyoA16 SER 46 HB2 -0.16 0.00 -0.08 -0.04 3.95 3.66 2jyoA16 SER 46 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 2jyoA16 VAL 47 H 0.05 0.88 0.36 -0.55 8.24 8.98 2jyoA16 VAL 47 HA 0.05 0.11 0.72 -0.75 4.13 4.26 2jyoA16 VAL 47 HB 0.23 -0.01 0.14 -0.04 2.12 2.44 2jyoA16 VAL 47 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.91 2jyoA16 VAL 47 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2jyoA16 CYS 48 H 0.07 0.17 0.16 -0.55 8.50 8.35 2jyoA16 CYS 48 HA -0.01 0.18 0.70 -0.75 4.58 4.69 2jyoA16 CYS 48 HB2 0.08 -0.02 0.38 -0.04 2.97 3.36 2jyoA16 CYS 48 HB3 0.07 -0.00 0.09 -0.04 2.97 3.09 2jyoA16 ALA 49 H -0.04 0.79 0.46 -0.55 8.40 9.07 2jyoA16 ALA 49 HA 0.21 0.00 0.65 -0.75 4.34 4.45 2jyoA16 ALA 49 HB3 -0.19 -0.00 0.11 -0.04 1.41 1.29 2jyoA16 ASN 50 H -0.06 0.12 0.25 -0.55 8.53 8.29 2jyoA16 ASN 50 HA -0.58 0.20 0.59 -0.75 4.76 4.22 2jyoA16 ASN 50 HB2 -0.33 -0.25 0.14 -0.04 2.88 2.41 2jyoA16 ASN 50 HB3 -1.08 0.09 0.16 -0.04 2.79 1.91 2jyoA16 ASN 50 HD21 0.23 0.22 0.11 -0.04 7.03 7.55 2jyoA16 ASN 50 HD22 0.05 -0.13 0.10 -0.04 7.74 7.72 2jyoA16 PRO 51 HA -0.20 0.12 0.51 -0.51 4.44 4.36 2jyoA16 PRO 51 HB2 -0.09 0.06 0.01 -0.04 2.28 2.22 2jyoA16 PRO 51 HB3 -0.10 0.02 0.01 -0.04 2.02 1.92 2jyoA16 PRO 51 HG2 -0.01 0.16 0.08 -0.04 2.03 2.23 2jyoA16 PRO 51 HG3 -0.06 -0.06 -0.05 -0.04 2.03 1.82 2jyoA16 PRO 51 HD2 -0.46 0.10 0.22 -0.04 3.68 3.50 2jyoA16 PRO 51 HD3 -0.35 0.13 0.36 -0.04 3.65 3.75 2jyoA16 LYS 52 H -0.31 -0.10 -0.38 -0.55 8.42 7.07 2jyoA16 LYS 52 HA -0.10 0.23 0.69 -0.75 4.32 4.39 2jyoA16 LYS 52 HB2 -0.16 -0.09 0.11 -0.04 1.87 1.68 2jyoA16 LYS 52 HB3 -0.06 0.03 -0.02 -0.04 1.79 1.71 2jyoA16 LYS 52 HG2 -0.05 0.08 -0.05 -0.04 1.46 1.40 2jyoA16 LYS 52 HG3 -0.13 -0.05 -0.04 -0.04 1.46 1.20 2jyoA16 LYS 52 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2jyoA16 LYS 52 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2jyoA16 LYS 52 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 2jyoA16 LYS 52 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 2jyoA16 GLN 53 H -0.18 -0.06 0.01 -0.55 8.47 7.69 2jyoA16 GLN 53 HA -0.01 0.15 0.32 -0.75 4.36 4.06 2jyoA16 GLN 53 HB2 0.09 -0.19 0.16 -0.04 2.15 2.18 2jyoA16 GLN 53 HB3 0.15 0.11 0.16 -0.04 2.02 2.40 2jyoA16 GLN 53 HG2 0.40 0.13 0.15 -0.04 2.40 3.04 2jyoA16 GLN 53 HG3 -0.08 -0.06 0.16 -0.04 2.39 2.37 2jyoA16 GLN 53 HE21 0.22 0.13 0.22 -0.04 6.97 7.49 2jyoA16 GLN 53 HE22 -0.89 0.03 0.15 -0.04 7.69 6.94 2jyoA16 THR 54 H 0.06 0.14 0.21 -0.55 8.28 8.15 2jyoA16 THR 54 HA -0.05 0.25 0.71 -0.75 4.39 4.55 2jyoA16 THR 54 HB 0.06 0.03 -0.00 -0.04 4.32 4.36 2jyoA16 THR 54 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 2jyoA16 TRP 55 H 0.24 0.08 0.09 -0.55 7.97 7.83 2jyoA16 TRP 55 HA 0.12 0.14 0.44 -0.75 4.62 4.57 2jyoA16 TRP 55 HB2 0.14 0.10 0.12 -0.04 3.23 3.55 2jyoA16 TRP 55 HB3 0.07 0.03 0.16 -0.04 3.23 3.46 2jyoA16 TRP 55 HD1 0.04 -0.06 0.14 -0.04 7.22 7.30 2jyoA16 TRP 55 HE1 0.03 0.03 0.19 -0.04 10.20 10.40 2jyoA16 TRP 55 HE3 0.17 0.12 -0.20 -0.04 7.59 7.64 2jyoA16 TRP 55 HZ2 0.08 0.04 0.09 -0.04 7.44 7.62 2jyoA16 TRP 55 HZ3 0.14 0.09 -0.11 -0.04 7.13 7.21 2jyoA16 TRP 55 HH2 0.24 0.04 -0.02 -0.04 7.19 7.40 2jyoA16 VAL 56 H -1.05 0.06 -0.41 -0.55 8.24 6.29 2jyoA16 VAL 56 HA -0.40 0.08 0.46 -0.75 4.13 3.51 2jyoA16 VAL 56 HB -0.82 0.04 -0.01 -0.04 2.12 1.30 2jyoA16 VAL 56 HG13 -0.32 0.05 -0.24 -0.04 0.97 0.42 2jyoA16 VAL 56 HG23 -1.17 -0.01 0.00 -0.04 0.95 -0.27 2jyoA16 LYS 57 H -0.21 0.16 -0.29 -0.55 8.42 7.53 2jyoA16 LYS 57 HA -0.11 0.02 0.25 -0.75 4.32 3.72 2jyoA16 LYS 57 HB2 -0.04 0.04 0.16 -0.04 1.87 2.00 2jyoA16 LYS 57 HB3 -0.04 0.01 0.03 -0.04 1.79 1.74 2jyoA16 LYS 57 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.28 2jyoA16 LYS 57 HG3 -0.14 0.21 0.07 -0.04 1.46 1.56 2jyoA16 LYS 57 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 2jyoA16 LYS 57 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 2jyoA16 LYS 57 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 2jyoA16 LYS 57 HE3 -0.06 -0.06 -0.00 -0.04 2.99 2.83 2jyoA16 TYR 58 H 0.10 0.48 -0.39 -0.55 8.29 7.93 2jyoA16 TYR 58 HA -0.03 0.07 0.52 -0.75 4.56 4.38 2jyoA16 TYR 58 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 2jyoA16 TYR 58 HB3 0.06 0.12 0.15 -0.04 2.98 3.27 2jyoA16 TYR 58 HD2 0.04 0.05 0.04 -0.04 7.15 7.23 2jyoA16 TYR 58 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 2jyoA16 ILE 59 H -0.05 0.35 -0.14 -0.55 8.25 7.86 2jyoA16 ILE 59 HA -0.66 0.04 0.31 -0.75 4.18 3.11 2jyoA16 ILE 59 HB 0.00 0.00 0.14 -0.04 1.89 2.00 2jyoA16 ILE 59 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.42 2jyoA16 ILE 59 HG13 0.18 0.50 0.27 -0.04 1.21 2.12 2jyoA16 ILE 59 HG23 -0.57 -0.02 -0.18 -0.04 0.93 0.11 2jyoA16 ILE 59 HD13 0.26 0.01 -0.13 -0.04 0.88 0.97 2jyoA16 VAL 60 H -0.11 0.80 0.01 -0.55 8.24 8.39 2jyoA16 VAL 60 HA -0.58 0.00 0.24 -0.75 4.13 3.04 2jyoA16 VAL 60 HB -0.41 -0.05 -0.01 -0.04 2.12 1.61 2jyoA16 VAL 60 HG13 -0.15 0.14 -0.13 -0.04 0.97 0.79 2jyoA16 VAL 60 HG23 -0.41 -0.00 -0.06 -0.04 0.95 0.43 2jyoA16 ARG 61 H -0.17 0.34 -0.62 -0.55 8.46 7.46 2jyoA16 ARG 61 HA -0.09 0.01 0.55 -0.75 4.34 4.06 2jyoA16 ARG 61 HB2 -0.05 0.08 0.16 -0.04 1.90 2.05 2jyoA16 ARG 61 HB3 -0.08 0.22 0.20 -0.04 1.80 2.10 2jyoA16 ARG 61 HG2 -0.04 -0.00 -0.26 -0.04 1.67 1.34 2jyoA16 ARG 61 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 2jyoA16 ARG 61 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2jyoA16 ARG 61 HD3 0.04 0.01 0.01 -0.04 3.22 3.25 2jyoA16 LEU 62 H -0.25 0.50 -0.10 -0.55 8.37 7.97 2jyoA16 LEU 62 HA -0.09 0.06 0.38 -0.75 4.35 3.95 2jyoA16 LEU 62 HB2 -0.33 0.08 0.12 -0.04 1.64 1.47 2jyoA16 LEU 62 HB3 -0.14 -0.04 0.13 -0.04 1.64 1.55 2jyoA16 LEU 62 HG -0.22 0.11 0.05 -0.04 1.64 1.54 2jyoA16 LEU 62 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.80 2jyoA16 LEU 62 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2jyoA16 LEU 63 H -0.19 0.10 -0.89 -0.55 8.37 6.85 2jyoA16 LEU 63 HA -0.04 0.15 0.82 -0.75 4.35 4.52 2jyoA16 LEU 63 HB2 -0.44 -0.03 0.11 -0.04 1.64 1.23 2jyoA16 LEU 63 HB3 -0.14 0.00 -0.02 -0.04 1.64 1.43 2jyoA16 LEU 63 HG -0.10 -0.11 -0.17 -0.04 1.64 1.23 2jyoA16 LEU 63 HD13 0.18 0.01 -0.04 -0.04 0.93 1.03 2jyoA16 LEU 63 HD23 -0.16 0.07 -0.29 -0.04 0.89 0.47 2jyoA16 SER 64 H -0.11 0.72 0.15 -0.55 8.46 8.67 2jyoA16 SER 64 HA 0.11 0.05 0.23 -0.75 4.49 4.12 2jyoA16 SER 64 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 2jyoA16 SER 64 HB3 0.06 -0.02 0.06 -0.04 3.93 3.98 2jyoA16 LYS 65 H -0.02 0.36 -0.14 -0.55 8.42 8.06 2jyoA16 LYS 65 HA 0.01 0.14 0.51 -0.75 4.32 4.23 2jyoA16 LYS 65 HB2 -0.02 0.16 0.08 -0.04 1.87 2.05 2jyoA16 LYS 65 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2jyoA16 LYS 65 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2jyoA16 LYS 65 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2jyoA16 LYS 65 HD2 -0.00 -0.08 -0.20 -0.04 1.69 1.37 2jyoA16 LYS 65 HD3 -0.02 0.06 0.05 -0.04 1.68 1.73 2jyoA16 LYS 65 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2jyoA16 LYS 65 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jyoA16 LYS 66 H -0.00 0.22 -0.76 -0.55 8.42 7.32 2jyoA16 LYS 66 HA -0.00 0.14 0.77 -0.75 4.32 4.47 2jyoA16 LYS 66 HB2 -0.02 -0.00 -0.06 -0.04 1.87 1.74 2jyoA16 LYS 66 HB3 -0.01 0.07 0.11 -0.04 1.79 1.92 2jyoA16 LYS 66 HG2 -0.00 -0.05 -0.15 -0.04 1.46 1.23 2jyoA16 LYS 66 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2jyoA16 LYS 66 HD2 -0.02 0.09 0.08 -0.04 1.69 1.80 2jyoA16 LYS 66 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 2jyoA16 LYS 66 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 2jyoA16 LYS 66 HE3 -0.04 0.07 0.06 -0.04 2.99 3.05 2jyoA16 VAL 67 H 0.03 0.42 0.04 -0.55 8.24 8.18 2jyoA16 VAL 67 HA 0.02 0.06 0.56 -0.75 4.13 4.01 2jyoA16 VAL 67 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2jyoA16 VAL 67 HG13 0.03 -0.00 0.03 -0.04 0.97 0.98 2jyoA16 VAL 67 HG23 0.08 0.08 0.16 -0.04 0.95 1.23 2jyoA16 LYS 68 H 0.01 0.33 0.16 -0.55 8.42 8.37 2jyoA16 LYS 68 HA 0.02 0.18 0.96 -0.75 4.32 4.72 2jyoA16 LYS 68 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 2jyoA16 LYS 68 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2jyoA16 LYS 68 HG2 0.02 0.08 -0.23 -0.04 1.46 1.29 2jyoA16 LYS 68 HG3 0.01 -0.00 -0.78 -0.04 1.46 0.65 2jyoA16 LYS 68 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 2jyoA16 LYS 68 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 2jyoA16 LYS 68 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 2jyoA16 LYS 68 HE3 0.00 -0.09 0.01 -0.04 2.99 2.88 2jyoA16 ASN 69 H 0.01 0.22 0.11 -0.55 8.53 8.33 2jyoA16 ASN 69 HA 0.01 0.20 0.86 -0.75 4.76 5.08 2jyoA16 ASN 69 HB2 0.01 -0.11 0.12 -0.04 2.88 2.86 2jyoA16 ASN 69 HB3 0.01 0.03 -0.04 -0.04 2.79 2.75 2jyoA16 ASN 69 HD21 0.01 -0.19 -0.20 -0.04 7.03 6.60 2jyoA16 ASN 69 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 2jyoA16 MET 70 H 0.01 0.11 0.05 -0.55 8.47 8.08 2jyoA16 MET 70 HA 0.01 0.26 0.67 -0.75 4.52 4.70 2jyoA16 MET 70 HB2 0.00 0.02 -0.02 -0.04 2.15 2.12 2jyoA16 MET 70 HB3 0.00 0.00 0.08 -0.04 2.03 2.08 2jyoA16 MET 70 HG2 0.00 0.04 0.02 -0.04 2.63 2.66 2jyoA16 MET 70 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 2jyoA16 MET 70 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08