============================================================================= 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 9.716 1.942 4.561 -99.200 -91.000 TYR 10 0.840 5.719 -9.889 -0.715 -99.200 -91.000 HIS 16 0.900 -13.388 -10.261 -1.897 -99.200 -91.000 PHE 19 1.000 -13.949 -9.616 3.914 -99.200 -91.000 PHE 23 1.000 -2.626 1.143 -0.858 -99.200 -91.000 PHE 39 1.000 -4.680 -4.174 -0.520 -99.200 -91.000 HIS 40 0.900 -2.815 -0.691 7.077 -99.200 -91.000 TRP 55 1.040 -5.977 -10.756 -4.188 -99.200 -91.000 TRP6 55 1.020 -6.063 -9.521 -2.239 -99.200 -91.000 TYR 58 0.840 -11.394 -4.176 -7.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA11 ALA 1 HA -0.02 -0.08 0.19 -0.75 4.34 3.67 2jyoA11 ALA 1 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 2jyoA11 SER 2 H -0.02 0.16 0.08 -0.55 8.46 8.13 2jyoA11 SER 2 HA -0.06 0.25 0.87 -0.75 4.49 4.80 2jyoA11 SER 2 HB2 -0.07 -0.11 -0.30 -0.04 3.95 3.43 2jyoA11 SER 2 HB3 -0.13 0.31 0.05 -0.04 3.93 4.12 2jyoA11 ASN 3 H -0.05 0.23 0.16 -0.55 8.53 8.33 2jyoA11 ASN 3 HA 0.05 0.11 0.68 -0.75 4.76 4.84 2jyoA11 ASN 3 HB2 0.18 -0.14 0.29 -0.04 2.88 3.17 2jyoA11 ASN 3 HB3 0.19 0.01 0.06 -0.04 2.79 3.01 2jyoA11 ASN 3 HD21 0.11 -0.01 0.04 -0.04 7.03 7.13 2jyoA11 ASN 3 HD22 0.05 0.00 -0.01 -0.04 7.74 7.74 2jyoA11 PHE 4 H -0.06 0.08 0.02 -0.55 8.34 7.84 2jyoA11 PHE 4 HA -0.02 0.23 0.60 -0.75 4.62 4.69 2jyoA11 PHE 4 HB2 -0.02 0.01 -0.03 -0.04 3.15 3.06 2jyoA11 PHE 4 HB3 -0.02 0.08 -0.11 -0.04 3.06 2.97 2jyoA11 PHE 4 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.04 2jyoA11 PHE 4 HE2 -0.04 0.17 -0.05 -0.04 7.38 7.42 2jyoA11 PHE 4 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 2jyoA11 ASP 5 H 0.08 0.24 0.01 -0.55 8.40 8.19 2jyoA11 ASP 5 HA -0.27 0.03 1.05 -0.75 4.63 4.69 2jyoA11 ASP 5 HB2 -0.07 0.05 0.04 -0.04 2.71 2.69 2jyoA11 ASP 5 HB3 -0.09 0.05 -0.04 -0.04 2.70 2.58 2jyoA11 CYS 6 H -0.24 0.05 0.00 -0.55 8.50 7.77 2jyoA11 CYS 6 HA 0.13 0.09 0.32 -0.75 4.58 4.37 2jyoA11 CYS 6 HB2 -0.01 -0.05 0.11 -0.04 2.97 2.97 2jyoA11 CYS 6 HB3 0.06 0.00 0.05 -0.04 2.97 3.04 2jyoA11 CYS 7 H -0.06 0.08 0.06 -0.55 8.50 8.04 2jyoA11 CYS 7 HA -0.08 0.06 0.41 -0.75 4.58 4.22 2jyoA11 CYS 7 HB2 -0.11 0.03 0.09 -0.04 2.97 2.94 2jyoA11 CYS 7 HB3 -0.21 -0.05 0.07 -0.04 2.97 2.74 2jyoA11 LEU 8 H -0.09 0.18 0.17 -0.55 8.37 8.09 2jyoA11 LEU 8 HA -0.13 0.10 0.43 -0.75 4.35 3.99 2jyoA11 LEU 8 HB2 -0.04 -0.00 0.09 -0.04 1.64 1.64 2jyoA11 LEU 8 HB3 -0.03 -0.00 0.17 -0.04 1.64 1.73 2jyoA11 LEU 8 HG -0.05 0.20 0.02 -0.04 1.64 1.77 2jyoA11 LEU 8 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2jyoA11 LEU 8 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 2jyoA11 GLY 9 H -0.19 0.06 -0.69 -0.55 8.43 7.06 2jyoA11 GLY 9 HA2 0.03 0.13 0.75 -0.51 4.01 4.40 2jyoA11 GLY 9 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 2jyoA11 TYR 10 H 0.30 0.12 0.08 -0.55 8.29 8.24 2jyoA11 TYR 10 HA -0.01 0.16 0.49 -0.75 4.56 4.45 2jyoA11 TYR 10 HB2 0.01 0.02 0.08 -0.04 3.06 3.14 2jyoA11 TYR 10 HB3 0.01 -0.06 0.13 -0.04 2.98 3.02 2jyoA11 TYR 10 HD2 -0.03 -0.00 -0.06 -0.04 7.15 7.02 2jyoA11 TYR 10 HE2 -0.04 0.15 0.07 -0.04 6.85 6.99 2jyoA11 THR 11 H 0.19 0.54 0.29 -0.55 8.28 8.76 2jyoA11 THR 11 HA 0.10 0.19 0.63 -0.75 4.39 4.56 2jyoA11 THR 11 HB 0.14 -0.01 -0.07 -0.04 4.32 4.34 2jyoA11 THR 11 HG23 0.35 0.00 -0.07 -0.04 1.22 1.46 2jyoA11 ASP 12 H 0.10 0.07 0.17 -0.55 8.40 8.19 2jyoA11 ASP 12 HA 0.12 0.19 0.79 -0.75 4.63 4.97 2jyoA11 ASP 12 HB2 0.04 0.02 0.16 -0.04 2.71 2.89 2jyoA11 ASP 12 HB3 0.06 0.09 -0.16 -0.04 2.70 2.65 2jyoA11 ARG 13 H 0.16 -0.03 0.08 -0.55 8.46 8.12 2jyoA11 ARG 13 HA -0.10 0.24 0.58 -0.75 4.34 4.30 2jyoA11 ARG 13 HB2 -0.02 -0.10 0.06 -0.04 1.90 1.81 2jyoA11 ARG 13 HB3 -0.29 -0.00 -0.17 -0.04 1.80 1.30 2jyoA11 ARG 13 HG2 -0.22 0.06 -0.04 -0.04 1.67 1.44 2jyoA11 ARG 13 HG3 -0.11 0.08 -0.05 -0.04 1.67 1.55 2jyoA11 ARG 13 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.03 2jyoA11 ARG 13 HD3 -0.10 0.07 -0.03 -0.04 3.22 3.12 2jyoA11 ILE 14 H -0.38 0.23 0.07 -0.55 8.25 7.62 2jyoA11 ILE 14 HA -2.06 0.10 0.70 -0.75 4.18 2.17 2jyoA11 ILE 14 HB -0.34 0.01 0.22 -0.04 1.89 1.74 2jyoA11 ILE 14 HG12 -0.26 0.01 -0.15 -0.04 1.49 1.05 2jyoA11 ILE 14 HG13 -0.13 0.04 0.03 -0.04 1.21 1.10 2jyoA11 ILE 14 HG23 -0.19 0.00 -0.03 -0.04 0.93 0.67 2jyoA11 ILE 14 HD13 -0.11 -0.01 0.06 -0.04 0.88 0.78 2jyoA11 LEU 15 H -2.74 0.10 -0.14 -0.55 8.37 5.05 2jyoA11 LEU 15 HA -0.56 0.20 0.80 -0.75 4.35 4.03 2jyoA11 LEU 15 HB2 0.25 -0.01 -0.01 -0.04 1.64 1.83 2jyoA11 LEU 15 HB3 0.06 0.02 0.07 -0.04 1.64 1.75 2jyoA11 LEU 15 HG 0.08 0.05 -0.02 -0.04 1.64 1.71 2jyoA11 LEU 15 HD13 -0.34 0.03 -0.08 -0.04 0.93 0.49 2jyoA11 LEU 15 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.75 2jyoA11 HIS 16 H 0.20 0.15 0.14 -0.55 8.41 8.36 2jyoA11 HIS 16 HA 0.22 0.32 0.94 -0.75 4.63 5.36 2jyoA11 HIS 16 HB2 0.39 -0.04 0.03 -0.04 3.26 3.60 2jyoA11 HIS 16 HB3 0.15 -0.03 0.16 -0.04 3.20 3.44 2jyoA11 HIS 16 HD2 -0.01 0.40 -0.43 -0.04 6.97 6.88 2jyoA11 HIS 16 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2jyoA11 PRO 17 HA 0.01 0.14 0.64 -0.51 4.44 4.72 2jyoA11 PRO 17 HB2 0.01 0.11 0.02 -0.04 2.28 2.38 2jyoA11 PRO 17 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 2jyoA11 PRO 17 HG2 0.11 0.04 0.07 -0.04 2.03 2.21 2jyoA11 PRO 17 HG3 0.18 0.11 0.07 -0.04 2.03 2.35 2jyoA11 PRO 17 HD2 0.23 0.11 0.27 -0.04 3.68 4.24 2jyoA11 PRO 17 HD3 0.23 0.19 0.15 -0.04 3.65 4.18 2jyoA11 LYS 18 H 0.16 0.08 -0.23 -0.55 8.42 7.88 2jyoA11 LYS 18 HA -0.14 0.14 0.42 -0.75 4.32 3.98 2jyoA11 LYS 18 HB2 -0.06 -0.07 -0.03 -0.04 1.87 1.67 2jyoA11 LYS 18 HB3 -0.52 0.06 0.03 -0.04 1.79 1.33 2jyoA11 LYS 18 HG2 -0.03 0.06 0.04 -0.04 1.46 1.49 2jyoA11 LYS 18 HG3 0.13 -0.07 0.06 -0.04 1.46 1.54 2jyoA11 LYS 18 HD2 0.47 -0.01 -0.01 -0.04 1.69 2.10 2jyoA11 LYS 18 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 2jyoA11 LYS 18 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2jyoA11 LYS 18 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 2jyoA11 PHE 19 H 0.19 0.27 -0.66 -0.55 8.34 7.59 2jyoA11 PHE 19 HA 0.03 0.24 0.85 -0.75 4.62 4.99 2jyoA11 PHE 19 HB2 0.01 -0.03 0.06 -0.04 3.15 3.15 2jyoA11 PHE 19 HB3 0.02 -0.09 0.17 -0.04 3.06 3.11 2jyoA11 PHE 19 HD2 -0.02 -0.09 -0.01 -0.04 7.28 7.12 2jyoA11 PHE 19 HE2 -0.07 0.03 -0.04 -0.04 7.38 7.26 2jyoA11 PHE 19 HZ -0.04 0.03 -0.03 -0.04 7.32 7.24 2jyoA11 ILE 20 H 0.09 0.16 -0.12 -0.55 8.25 7.84 2jyoA11 ILE 20 HA 0.14 0.08 0.77 -0.75 4.18 4.42 2jyoA11 ILE 20 HB -0.01 -0.09 0.20 -0.04 1.89 1.94 2jyoA11 ILE 20 HG12 -0.47 -0.05 -0.16 -0.04 1.49 0.77 2jyoA11 ILE 20 HG13 0.03 0.03 -0.05 -0.04 1.21 1.18 2jyoA11 ILE 20 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 2jyoA11 ILE 20 HD13 0.17 0.08 -0.25 -0.04 0.88 0.84 2jyoA11 VAL 21 H 0.14 0.50 0.34 -0.55 8.24 8.67 2jyoA11 VAL 21 HA 0.05 0.21 0.85 -0.75 4.13 4.49 2jyoA11 VAL 21 HB 0.05 -0.01 0.10 -0.04 2.12 2.23 2jyoA11 VAL 21 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2jyoA11 VAL 21 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.74 2jyoA11 GLY 22 H 0.20 0.20 0.33 -0.55 8.43 8.62 2jyoA11 GLY 22 HA2 0.14 0.21 0.74 -0.51 4.01 4.60 2jyoA11 GLY 22 HA3 0.11 0.03 0.32 -0.51 4.01 3.96 2jyoA11 PHE 23 H 0.27 0.32 0.18 -0.55 8.34 8.55 2jyoA11 PHE 23 HA 0.40 0.16 0.86 -0.75 4.62 5.29 2jyoA11 PHE 23 HB2 0.41 0.03 -0.11 -0.04 3.15 3.43 2jyoA11 PHE 23 HB3 0.17 0.03 -0.10 -0.04 3.06 3.12 2jyoA11 PHE 23 HD2 0.24 0.01 -0.15 -0.04 7.28 7.33 2jyoA11 PHE 23 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 2jyoA11 PHE 23 HZ 0.02 0.02 -0.11 -0.04 7.32 7.21 2jyoA11 THR 24 H -0.33 0.73 0.19 -0.55 8.28 8.32 2jyoA11 THR 24 HA -0.40 0.15 0.73 -0.75 4.39 4.12 2jyoA11 THR 24 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2jyoA11 THR 24 HG23 -0.08 0.01 -0.08 -0.04 1.22 1.02 2jyoA11 ARG 25 H -0.51 0.24 0.07 -0.55 8.46 7.71 2jyoA11 ARG 25 HA -0.29 0.14 1.02 -0.75 4.34 4.45 2jyoA11 ARG 25 HB2 -0.10 -0.03 -0.05 -0.04 1.90 1.68 2jyoA11 ARG 25 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 2jyoA11 ARG 25 HG2 0.00 -0.03 -0.44 -0.04 1.67 1.17 2jyoA11 ARG 25 HG3 -0.01 0.01 -0.17 -0.04 1.67 1.46 2jyoA11 ARG 25 HD2 0.07 -0.00 -0.14 -0.04 3.22 3.10 2jyoA11 ARG 25 HD3 0.21 -0.02 -0.11 -0.04 3.22 3.26 2jyoA11 GLN 26 H -0.10 0.67 0.38 -0.55 8.47 8.88 2jyoA11 GLN 26 HA 0.09 0.17 0.95 -0.75 4.36 4.82 2jyoA11 GLN 26 HB2 -0.01 -0.07 0.22 -0.04 2.15 2.24 2jyoA11 GLN 26 HB3 0.03 0.02 0.04 -0.04 2.02 2.06 2jyoA11 GLN 26 HG2 0.40 -0.09 0.00 -0.04 2.40 2.68 2jyoA11 GLN 26 HG3 0.31 0.09 -0.04 -0.04 2.39 2.72 2jyoA11 GLN 26 HE21 -0.11 0.14 -0.30 -0.04 6.97 6.66 2jyoA11 GLN 26 HE22 -0.05 0.04 -0.67 -0.04 7.69 6.96 2jyoA11 LEU 27 H 0.04 0.18 0.24 -0.55 8.37 8.27 2jyoA11 LEU 27 HA -0.01 0.21 0.94 -0.75 4.35 4.74 2jyoA11 LEU 27 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 2jyoA11 LEU 27 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 2jyoA11 LEU 27 HG 0.01 0.07 -0.27 -0.04 1.64 1.41 2jyoA11 LEU 27 HD13 0.03 -0.03 -0.26 -0.04 0.93 0.63 2jyoA11 LEU 27 HD23 0.02 0.02 -0.08 -0.04 0.89 0.82 2jyoA11 ALA 28 H -0.02 0.15 0.00 -0.55 8.40 7.99 2jyoA11 ALA 28 HA -0.08 0.63 0.30 -0.75 4.34 4.44 2jyoA11 ALA 28 HB3 -0.03 -0.01 -0.09 -0.04 1.41 1.24 2jyoA11 ASN 29 H -0.02 -0.11 -0.62 -0.55 8.53 7.23 2jyoA11 ASN 29 HA -0.02 0.31 0.86 -0.75 4.76 5.15 2jyoA11 ASN 29 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 2jyoA11 ASN 29 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.75 2jyoA11 ASN 29 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 2jyoA11 ASN 29 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 2jyoA11 GLU 30 H -0.03 0.31 -0.19 -0.55 8.60 8.15 2jyoA11 GLU 30 HA 0.05 0.25 0.88 -0.75 4.29 4.72 2jyoA11 GLU 30 HB2 0.08 -0.15 0.22 -0.04 2.09 2.20 2jyoA11 GLU 30 HB3 0.17 0.04 0.19 -0.04 1.99 2.34 2jyoA11 GLU 30 HG2 0.03 -0.12 -0.15 -0.04 2.34 2.06 2jyoA11 GLU 30 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 2jyoA11 GLY 31 H -0.10 0.21 -0.13 -0.55 8.43 7.86 2jyoA11 GLY 31 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.77 2jyoA11 GLY 31 HA3 -0.23 0.05 0.80 -0.51 4.01 4.12 2jyoA11 CYS 32 H -0.89 -0.00 0.08 -0.55 8.50 7.14 2jyoA11 CYS 32 HA -0.42 0.17 0.74 -0.75 4.58 4.32 2jyoA11 CYS 32 HB2 -0.59 -0.10 0.10 -0.04 2.97 2.34 2jyoA11 CYS 32 HB3 -0.24 0.31 -0.11 -0.04 2.97 2.89 2jyoA11 ASP 33 H -0.14 0.05 0.21 -0.55 8.40 7.96 2jyoA11 ASP 33 HA -0.08 0.27 0.77 -0.75 4.63 4.85 2jyoA11 ASP 33 HB2 -0.05 -0.08 0.06 -0.04 2.71 2.59 2jyoA11 ASP 33 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 2jyoA11 ILE 34 H -0.08 -0.09 -0.10 -0.55 8.25 7.43 2jyoA11 ILE 34 HA 0.00 0.27 0.81 -0.75 4.18 4.51 2jyoA11 ILE 34 HB 0.12 -0.05 0.08 -0.04 1.89 2.00 2jyoA11 ILE 34 HG12 -0.06 -0.09 -0.13 -0.04 1.49 1.17 2jyoA11 ILE 34 HG13 -0.06 -0.05 -0.48 -0.04 1.21 0.58 2jyoA11 ILE 34 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 2jyoA11 ILE 34 HD13 -0.07 0.06 -0.19 -0.04 0.88 0.63 2jyoA11 ASN 35 H 0.09 0.24 0.03 -0.55 8.53 8.34 2jyoA11 ASN 35 HA -0.02 0.14 0.63 -0.75 4.76 4.75 2jyoA11 ASN 35 HB2 0.01 0.13 0.11 -0.04 2.88 3.09 2jyoA11 ASN 35 HB3 -0.00 -0.23 0.01 -0.04 2.79 2.52 2jyoA11 ASN 35 HD21 0.00 -0.04 -0.17 -0.04 7.03 6.79 2jyoA11 ASN 35 HD22 0.01 0.06 0.00 -0.04 7.74 7.77 2jyoA11 ALA 36 H -0.05 0.22 0.15 -0.55 8.40 8.17 2jyoA11 ALA 36 HA 0.03 0.23 0.96 -0.75 4.34 4.81 2jyoA11 ALA 36 HB3 -0.30 -0.00 -0.06 -0.04 1.41 1.00 2jyoA11 ILE 37 H -0.10 0.58 0.15 -0.55 8.25 8.33 2jyoA11 ILE 37 HA -0.28 0.13 0.84 -0.75 4.18 4.11 2jyoA11 ILE 37 HB -0.49 -0.09 0.13 -0.04 1.89 1.39 2jyoA11 ILE 37 HG12 -0.09 0.08 -0.11 -0.04 1.49 1.32 2jyoA11 ILE 37 HG13 -0.13 -0.02 -0.20 -0.04 1.21 0.82 2jyoA11 ILE 37 HG23 -0.45 -0.00 -0.18 -0.04 0.93 0.25 2jyoA11 ILE 37 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 2jyoA11 ILE 38 H -0.31 0.67 0.27 -0.55 8.25 8.32 2jyoA11 ILE 38 HA -0.24 0.26 0.73 -0.75 4.18 4.18 2jyoA11 ILE 38 HB -0.22 0.10 0.24 -0.04 1.89 1.97 2jyoA11 ILE 38 HG12 -0.17 -0.02 -0.18 -0.04 1.49 1.08 2jyoA11 ILE 38 HG13 -0.17 -0.00 -0.05 -0.04 1.21 0.95 2jyoA11 ILE 38 HG23 -0.55 -0.03 -0.26 -0.04 0.93 0.05 2jyoA11 ILE 38 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 2jyoA11 PHE 39 H -0.14 0.54 0.47 -0.55 8.34 8.66 2jyoA11 PHE 39 HA 0.16 0.17 0.98 -0.75 4.62 5.17 2jyoA11 PHE 39 HB2 0.16 -0.07 0.19 -0.04 3.15 3.39 2jyoA11 PHE 39 HB3 0.19 0.03 -0.00 -0.04 3.06 3.24 2jyoA11 PHE 39 HD2 0.35 0.01 0.01 -0.04 7.28 7.60 2jyoA11 PHE 39 HE2 -0.14 -0.03 -0.11 -0.04 7.38 7.06 2jyoA11 PHE 39 HZ -0.08 0.04 -0.01 -0.04 7.32 7.24 2jyoA11 HIS 40 H 0.43 0.81 0.09 -0.55 8.41 9.19 2jyoA11 HIS 40 HA 0.12 0.14 0.85 -0.75 4.63 4.98 2jyoA11 HIS 40 HB2 0.11 -0.10 0.09 -0.04 3.26 3.32 2jyoA11 HIS 40 HB3 0.07 0.09 -0.09 -0.04 3.20 3.23 2jyoA11 HIS 40 HD2 0.11 -0.04 -0.64 -0.04 6.97 6.35 2jyoA11 HIS 40 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.58 2jyoA11 THR 41 H 0.14 0.58 0.25 -0.55 8.28 8.70 2jyoA11 THR 41 HA 0.17 0.36 0.64 -0.75 4.39 4.81 2jyoA11 THR 41 HB 0.14 -0.06 0.22 -0.04 4.32 4.57 2jyoA11 THR 41 HG23 0.12 0.03 0.03 -0.04 1.22 1.36 2jyoA11 LYS 42 H 0.15 0.72 0.31 -0.55 8.42 9.05 2jyoA11 LYS 42 HA 0.08 0.14 0.58 -0.75 4.32 4.37 2jyoA11 LYS 42 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 2jyoA11 LYS 42 HB3 0.06 0.05 -0.02 -0.04 1.79 1.84 2jyoA11 LYS 42 HG2 0.03 0.14 0.07 -0.04 1.46 1.65 2jyoA11 LYS 42 HG3 0.18 -0.10 0.13 -0.04 1.46 1.62 2jyoA11 LYS 42 HD2 0.10 -0.01 -0.49 -0.04 1.69 1.25 2jyoA11 LYS 42 HD3 0.04 0.02 -0.04 -0.04 1.68 1.67 2jyoA11 LYS 42 HE2 0.31 -0.07 -0.02 -0.04 2.99 3.17 2jyoA11 LYS 42 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.00 2jyoA11 LYS 43 H 0.11 -0.03 -0.50 -0.55 8.42 7.45 2jyoA11 LYS 43 HA 0.06 0.23 0.71 -0.75 4.32 4.58 2jyoA11 LYS 43 HB2 0.09 -0.01 0.05 -0.04 1.87 1.96 2jyoA11 LYS 43 HB3 0.06 -0.07 0.01 -0.04 1.79 1.75 2jyoA11 LYS 43 HG2 0.03 0.01 0.09 -0.04 1.46 1.56 2jyoA11 LYS 43 HG3 0.05 0.06 0.08 -0.04 1.46 1.60 2jyoA11 LYS 43 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2jyoA11 LYS 43 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2jyoA11 LYS 43 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2jyoA11 LYS 43 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2jyoA11 LYS 44 H 0.08 0.39 -0.51 -0.55 8.42 7.83 2jyoA11 LYS 44 HA 0.08 0.10 0.19 -0.75 4.32 3.94 2jyoA11 LYS 44 HB2 0.04 0.20 -0.10 -0.04 1.87 1.97 2jyoA11 LYS 44 HB3 0.05 -0.04 0.11 -0.04 1.79 1.86 2jyoA11 LYS 44 HG2 0.05 0.01 -0.10 -0.04 1.46 1.38 2jyoA11 LYS 44 HG3 0.05 0.03 -0.48 -0.04 1.46 1.02 2jyoA11 LYS 44 HD2 0.03 0.01 -0.10 -0.04 1.69 1.58 2jyoA11 LYS 44 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2jyoA11 LYS 44 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 2jyoA11 LYS 44 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 2jyoA11 LEU 45 H 0.07 -0.05 -0.45 -0.55 8.37 7.38 2jyoA11 LEU 45 HA 0.04 0.21 0.92 -0.75 4.35 4.77 2jyoA11 LEU 45 HB2 0.04 -0.10 -0.02 -0.04 1.64 1.51 2jyoA11 LEU 45 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 2jyoA11 LEU 45 HG 0.03 0.18 -0.21 -0.04 1.64 1.60 2jyoA11 LEU 45 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2jyoA11 LEU 45 HD23 0.02 0.03 -0.03 -0.04 0.89 0.88 2jyoA11 SER 46 H 0.02 0.20 0.11 -0.55 8.46 8.24 2jyoA11 SER 46 HA -0.10 0.15 0.75 -0.75 4.49 4.54 2jyoA11 SER 46 HB2 -0.19 -0.01 -0.10 -0.04 3.95 3.61 2jyoA11 SER 46 HB3 -0.05 0.04 -0.02 -0.04 3.93 3.86 2jyoA11 VAL 47 H -0.02 0.88 0.37 -0.55 8.24 8.93 2jyoA11 VAL 47 HA 0.02 0.15 0.88 -0.75 4.13 4.43 2jyoA11 VAL 47 HB 0.21 0.01 0.22 -0.04 2.12 2.52 2jyoA11 VAL 47 HG13 0.19 -0.03 -0.14 -0.04 0.97 0.95 2jyoA11 VAL 47 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2jyoA11 CYS 48 H -0.00 0.24 0.07 -0.55 8.50 8.25 2jyoA11 CYS 48 HA -0.13 0.10 0.47 -0.75 4.58 4.26 2jyoA11 CYS 48 HB2 -0.09 0.11 0.27 -0.04 2.97 3.22 2jyoA11 CYS 48 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.65 2jyoA11 ALA 49 H -0.16 0.78 0.34 -0.55 8.40 8.82 2jyoA11 ALA 49 HA 0.15 -0.08 0.42 -0.75 4.34 4.07 2jyoA11 ALA 49 HB3 -0.28 0.02 0.14 -0.04 1.41 1.25 2jyoA11 ASN 50 H 0.06 0.08 0.23 -0.55 8.53 8.36 2jyoA11 ASN 50 HA 0.17 0.24 0.64 -0.75 4.76 5.06 2jyoA11 ASN 50 HB2 -0.02 -0.15 0.19 -0.04 2.88 2.86 2jyoA11 ASN 50 HB3 -0.13 0.10 0.14 -0.04 2.79 2.86 2jyoA11 ASN 50 HD21 0.13 0.34 0.09 -0.04 7.03 7.54 2jyoA11 ASN 50 HD22 0.07 -0.07 0.05 -0.04 7.74 7.74 2jyoA11 PRO 51 HA -0.07 0.08 0.43 -0.51 4.44 4.36 2jyoA11 PRO 51 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 2jyoA11 PRO 51 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 2jyoA11 PRO 51 HG2 0.07 0.21 0.10 -0.04 2.03 2.37 2jyoA11 PRO 51 HG3 0.03 -0.06 -0.03 -0.04 2.03 1.93 2jyoA11 PRO 51 HD2 -0.07 0.11 0.24 -0.04 3.68 3.91 2jyoA11 PRO 51 HD3 0.22 0.21 0.44 -0.04 3.65 4.48 2jyoA11 LYS 52 H -0.09 -0.06 -0.98 -0.55 8.42 6.74 2jyoA11 LYS 52 HA -0.05 0.21 0.65 -0.75 4.32 4.39 2jyoA11 LYS 52 HB2 -0.06 -0.04 0.01 -0.04 1.87 1.74 2jyoA11 LYS 52 HB3 -0.04 0.03 0.04 -0.04 1.79 1.78 2jyoA11 LYS 52 HG2 -0.09 0.07 -0.06 -0.04 1.46 1.34 2jyoA11 LYS 52 HG3 -0.16 -0.08 -0.07 -0.04 1.46 1.11 2jyoA11 LYS 52 HD2 -0.19 0.03 -0.00 -0.04 1.69 1.49 2jyoA11 LYS 52 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.49 2jyoA11 LYS 52 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2jyoA11 LYS 52 HE3 -0.07 0.02 0.00 -0.04 2.99 2.91 2jyoA11 GLN 53 H -0.10 0.26 -0.03 -0.55 8.47 8.05 2jyoA11 GLN 53 HA 0.03 0.23 0.55 -0.75 4.36 4.42 2jyoA11 GLN 53 HB2 0.13 -0.13 0.07 -0.04 2.15 2.19 2jyoA11 GLN 53 HB3 0.14 0.12 0.04 -0.04 2.02 2.28 2jyoA11 GLN 53 HG2 -0.09 -0.03 0.22 -0.04 2.40 2.46 2jyoA11 GLN 53 HG3 -0.54 -0.10 0.17 -0.04 2.39 1.87 2jyoA11 GLN 53 HE21 0.44 0.07 -0.04 -0.04 6.97 7.40 2jyoA11 GLN 53 HE22 0.29 0.02 0.01 -0.04 7.69 7.97 2jyoA11 THR 54 H 0.10 0.23 0.21 -0.55 8.28 8.27 2jyoA11 THR 54 HA 0.03 0.15 0.30 -0.75 4.39 4.11 2jyoA11 THR 54 HB 0.09 0.05 -0.00 -0.04 4.32 4.42 2jyoA11 THR 54 HG23 0.04 0.04 0.03 -0.04 1.22 1.30 2jyoA11 TRP 55 H 0.32 0.11 -0.04 -0.55 7.97 7.81 2jyoA11 TRP 55 HA 0.17 0.14 0.51 -0.75 4.62 4.68 2jyoA11 TRP 55 HB2 0.19 0.14 0.12 -0.04 3.23 3.63 2jyoA11 TRP 55 HB3 0.11 0.02 0.14 -0.04 3.23 3.46 2jyoA11 TRP 55 HD1 0.09 -0.03 0.08 -0.04 7.22 7.31 2jyoA11 TRP 55 HE1 0.09 0.12 0.12 -0.04 10.20 10.49 2jyoA11 TRP 55 HE3 0.19 0.08 -0.19 -0.04 7.59 7.63 2jyoA11 TRP 55 HZ2 0.14 -0.02 -0.02 -0.04 7.44 7.49 2jyoA11 TRP 55 HZ3 0.09 0.00 -0.25 -0.04 7.13 6.92 2jyoA11 TRP 55 HH2 0.30 0.03 -0.05 -0.04 7.19 7.43 2jyoA11 VAL 56 H -0.81 0.08 -0.41 -0.55 8.24 6.55 2jyoA11 VAL 56 HA -0.38 0.06 0.52 -0.75 4.13 3.58 2jyoA11 VAL 56 HB -0.50 0.23 0.18 -0.04 2.12 1.98 2jyoA11 VAL 56 HG13 -0.17 0.02 -0.30 -0.04 0.97 0.48 2jyoA11 VAL 56 HG23 -1.29 -0.03 0.02 -0.04 0.95 -0.40 2jyoA11 LYS 57 H -0.10 0.41 -0.04 -0.55 8.42 8.14 2jyoA11 LYS 57 HA -0.01 0.03 0.29 -0.75 4.32 3.88 2jyoA11 LYS 57 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 2jyoA11 LYS 57 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2jyoA11 LYS 57 HG2 -0.03 -0.00 -0.10 -0.04 1.46 1.29 2jyoA11 LYS 57 HG3 -0.04 0.25 -0.20 -0.04 1.46 1.43 2jyoA11 LYS 57 HD2 0.01 -0.07 -0.14 -0.04 1.69 1.45 2jyoA11 LYS 57 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 2jyoA11 LYS 57 HE2 -0.02 0.13 -0.14 -0.04 2.99 2.93 2jyoA11 LYS 57 HE3 -0.02 0.02 -0.44 -0.04 2.99 2.52 2jyoA11 TYR 58 H 0.16 0.60 -0.29 -0.55 8.29 8.21 2jyoA11 TYR 58 HA 0.01 0.07 0.49 -0.75 4.56 4.38 2jyoA11 TYR 58 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2jyoA11 TYR 58 HB3 0.09 0.07 0.18 -0.04 2.98 3.28 2jyoA11 TYR 58 HD2 0.06 0.04 0.03 -0.04 7.15 7.24 2jyoA11 TYR 58 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 2jyoA11 ILE 59 H 0.02 0.38 -0.20 -0.55 8.25 7.90 2jyoA11 ILE 59 HA -0.56 0.06 0.34 -0.75 4.18 3.26 2jyoA11 ILE 59 HB -0.19 0.03 0.14 -0.04 1.89 1.83 2jyoA11 ILE 59 HG12 -0.08 -0.07 0.01 -0.04 1.49 1.31 2jyoA11 ILE 59 HG13 0.23 0.36 0.18 -0.04 1.21 1.94 2jyoA11 ILE 59 HG23 -0.60 -0.02 -0.14 -0.04 0.93 0.13 2jyoA11 ILE 59 HD13 0.22 -0.02 -0.20 -0.04 0.88 0.84 2jyoA11 VAL 60 H 0.05 0.89 -0.00 -0.55 8.24 8.63 2jyoA11 VAL 60 HA -0.28 0.01 0.33 -0.75 4.13 3.43 2jyoA11 VAL 60 HB 0.18 -0.03 -0.01 -0.04 2.12 2.21 2jyoA11 VAL 60 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 2jyoA11 VAL 60 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.91 2jyoA11 ARG 61 H -0.08 0.42 -0.38 -0.55 8.46 7.87 2jyoA11 ARG 61 HA -0.06 0.04 0.40 -0.75 4.34 3.97 2jyoA11 ARG 61 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2jyoA11 ARG 61 HB3 -0.04 0.13 0.14 -0.04 1.80 2.00 2jyoA11 ARG 61 HG2 -0.02 0.00 -0.22 -0.04 1.67 1.39 2jyoA11 ARG 61 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.60 2jyoA11 ARG 61 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 2jyoA11 ARG 61 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2jyoA11 LEU 62 H -0.22 0.33 -0.40 -0.55 8.37 7.54 2jyoA11 LEU 62 HA -0.12 0.07 0.51 -0.75 4.35 4.06 2jyoA11 LEU 62 HB2 -0.37 0.07 0.12 -0.04 1.64 1.42 2jyoA11 LEU 62 HB3 -0.32 0.12 0.15 -0.04 1.64 1.55 2jyoA11 LEU 62 HG -0.14 -0.01 -0.10 -0.04 1.64 1.36 2jyoA11 LEU 62 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 2jyoA11 LEU 62 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.61 2jyoA11 LEU 63 H -0.28 0.54 -0.09 -0.55 8.37 7.99 2jyoA11 LEU 63 HA -0.20 0.06 0.44 -0.75 4.35 3.90 2jyoA11 LEU 63 HB2 -0.76 0.03 0.11 -0.04 1.64 0.98 2jyoA11 LEU 63 HB3 -1.16 -0.02 -0.06 -0.04 1.64 0.36 2jyoA11 LEU 63 HG -0.34 -0.10 -0.12 -0.04 1.64 1.03 2jyoA11 LEU 63 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2jyoA11 LEU 63 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.53 2jyoA11 SER 64 H -0.19 0.43 -0.43 -0.55 8.46 7.72 2jyoA11 SER 64 HA -0.04 0.14 0.77 -0.75 4.49 4.61 2jyoA11 SER 64 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.99 2jyoA11 SER 64 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2jyoA11 LYS 65 H -0.09 0.29 -0.77 -0.55 8.42 7.30 2jyoA11 LYS 65 HA -0.03 0.13 0.75 -0.75 4.32 4.42 2jyoA11 LYS 65 HB2 -0.05 0.32 0.18 -0.04 1.87 2.27 2jyoA11 LYS 65 HB3 -0.06 0.12 0.17 -0.04 1.79 1.97 2jyoA11 LYS 65 HG2 -0.02 -0.07 0.16 -0.04 1.46 1.49 2jyoA11 LYS 65 HG3 -0.02 -0.02 0.11 -0.04 1.46 1.49 2jyoA11 LYS 65 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 2jyoA11 LYS 65 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2jyoA11 LYS 65 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2jyoA11 LYS 65 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2jyoA11 LYS 66 H -0.04 0.15 -0.50 -0.55 8.42 7.48 2jyoA11 LYS 66 HA -0.02 0.10 0.59 -0.75 4.32 4.24 2jyoA11 LYS 66 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 2jyoA11 LYS 66 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2jyoA11 LYS 66 HG2 -0.02 0.19 0.05 -0.04 1.46 1.64 2jyoA11 LYS 66 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2jyoA11 LYS 66 HD2 0.01 -0.02 0.09 -0.04 1.69 1.73 2jyoA11 LYS 66 HD3 0.04 -0.01 0.09 -0.04 1.68 1.76 2jyoA11 LYS 66 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2jyoA11 LYS 66 HE3 0.03 -0.03 0.05 -0.04 2.99 2.99 2jyoA11 VAL 67 H -0.01 0.59 -0.35 -0.55 8.24 7.92 2jyoA11 VAL 67 HA -0.00 0.17 0.66 -0.75 4.13 4.21 2jyoA11 VAL 67 HB -0.00 -0.07 0.04 -0.04 2.12 2.04 2jyoA11 VAL 67 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 2jyoA11 VAL 67 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 2jyoA11 LYS 68 H 0.00 0.15 0.06 -0.55 8.42 8.07 2jyoA11 LYS 68 HA -0.00 0.07 0.67 -0.75 4.32 4.31 2jyoA11 LYS 68 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2jyoA11 LYS 68 HB3 0.00 0.00 0.20 -0.04 1.79 1.95 2jyoA11 LYS 68 HG2 0.00 0.06 -0.18 -0.04 1.46 1.29 2jyoA11 LYS 68 HG3 0.00 0.01 -0.02 -0.04 1.46 1.40 2jyoA11 LYS 68 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2jyoA11 LYS 68 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2jyoA11 LYS 68 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2jyoA11 LYS 68 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 2jyoA11 ASN 69 H -0.00 0.21 0.16 -0.55 8.53 8.36 2jyoA11 ASN 69 HA -0.00 0.17 0.71 -0.75 4.76 4.89 2jyoA11 ASN 69 HB2 -0.00 0.07 -0.01 -0.04 2.88 2.90 2jyoA11 ASN 69 HB3 -0.00 -0.11 0.14 -0.04 2.79 2.78 2jyoA11 ASN 69 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 2jyoA11 ASN 69 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2jyoA11 MET 70 H -0.00 0.04 0.06 -0.55 8.47 8.02 2jyoA11 MET 70 HA -0.00 0.26 0.63 -0.75 4.52 4.65 2jyoA11 MET 70 HB2 -0.00 0.05 -0.18 -0.04 2.15 1.97 2jyoA11 MET 70 HB3 -0.00 0.00 0.04 -0.04 2.03 2.03 2jyoA11 MET 70 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 2jyoA11 MET 70 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2jyoA11 MET 70 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06