============================================================================= 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 7.938 2.064 2.509 -99.200 -91.000 TYR 10 0.840 5.776 -9.960 -0.576 -99.200 -91.000 HIS 16 0.900 -12.784 -10.042 -2.568 -99.200 -91.000 PHE 19 1.000 -13.566 -9.872 3.377 -99.200 -91.000 PHE 23 1.000 -3.109 1.341 -1.183 -99.200 -91.000 PHE 39 1.000 -4.920 -4.076 -0.512 -99.200 -91.000 HIS 40 0.900 -3.066 -0.236 6.826 -99.200 -91.000 TRP 55 1.040 -5.634 -10.729 -4.397 -99.200 -91.000 TRP6 55 1.020 -5.590 -9.393 -2.527 -99.200 -91.000 TYR 58 0.840 -11.602 -4.679 -8.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA13 ALA 1 HA -0.04 -0.03 0.17 -0.75 4.34 3.68 2jyoA13 ALA 1 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.33 2jyoA13 SER 2 H -0.05 0.25 0.04 -0.55 8.46 8.15 2jyoA13 SER 2 HA -0.13 0.14 0.97 -0.75 4.49 4.72 2jyoA13 SER 2 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.96 2jyoA13 SER 2 HB3 -0.05 0.05 0.11 -0.04 3.93 4.00 2jyoA13 ASN 3 H -0.29 0.68 0.33 -0.55 8.53 8.71 2jyoA13 ASN 3 HA -0.10 0.09 0.58 -0.75 4.76 4.57 2jyoA13 ASN 3 HB2 -0.51 -0.04 0.21 -0.04 2.88 2.49 2jyoA13 ASN 3 HB3 -0.14 -0.04 0.08 -0.04 2.79 2.64 2jyoA13 ASN 3 HD21 -0.23 -0.08 0.09 -0.04 7.03 6.77 2jyoA13 ASN 3 HD22 -0.13 -0.00 0.03 -0.04 7.74 7.60 2jyoA13 PHE 4 H -0.58 0.15 0.12 -0.55 8.34 7.47 2jyoA13 PHE 4 HA -0.02 0.27 0.75 -0.75 4.62 4.87 2jyoA13 PHE 4 HB2 -0.03 -0.11 0.08 -0.04 3.15 3.05 2jyoA13 PHE 4 HB3 -0.03 0.09 -0.05 -0.04 3.06 3.04 2jyoA13 PHE 4 HD2 -0.03 0.01 -0.36 -0.04 7.28 6.85 2jyoA13 PHE 4 HE2 -0.03 0.18 0.03 -0.04 7.38 7.52 2jyoA13 PHE 4 HZ -0.03 -0.44 0.15 -0.04 7.32 6.96 2jyoA13 ASP 5 H 0.21 0.21 0.03 -0.55 8.40 8.30 2jyoA13 ASP 5 HA 0.15 0.11 0.96 -0.75 4.63 5.09 2jyoA13 ASP 5 HB2 0.06 0.06 -0.15 -0.04 2.71 2.64 2jyoA13 ASP 5 HB3 0.04 -0.02 0.10 -0.04 2.70 2.79 2jyoA13 CYS 6 H 0.17 0.07 0.04 -0.55 8.50 8.23 2jyoA13 CYS 6 HA -0.10 -0.02 0.39 -0.75 4.58 4.10 2jyoA13 CYS 6 HB2 -0.04 0.08 -0.18 -0.04 2.97 2.79 2jyoA13 CYS 6 HB3 0.06 0.13 0.08 -0.04 2.97 3.20 2jyoA13 CYS 7 H -0.19 0.07 0.12 -0.55 8.50 7.95 2jyoA13 CYS 7 HA -0.11 0.13 0.68 -0.75 4.58 4.52 2jyoA13 CYS 7 HB2 -0.18 0.01 0.10 -0.04 2.97 2.85 2jyoA13 CYS 7 HB3 -0.31 0.01 0.15 -0.04 2.97 2.78 2jyoA13 LEU 8 H -0.08 0.18 0.09 -0.55 8.37 8.01 2jyoA13 LEU 8 HA -0.05 0.09 0.32 -0.75 4.35 3.95 2jyoA13 LEU 8 HB2 -0.03 -0.00 0.16 -0.04 1.64 1.72 2jyoA13 LEU 8 HB3 -0.01 0.00 0.18 -0.04 1.64 1.77 2jyoA13 LEU 8 HG -0.03 0.08 0.03 -0.04 1.64 1.68 2jyoA13 LEU 8 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2jyoA13 LEU 8 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2jyoA13 GLY 9 H -0.25 0.56 -0.72 -0.55 8.43 7.48 2jyoA13 GLY 9 HA2 0.05 0.01 0.33 -0.51 4.01 3.90 2jyoA13 GLY 9 HA3 -0.02 0.10 0.38 -0.51 4.01 3.95 2jyoA13 TYR 10 H 0.22 0.18 0.18 -0.55 8.29 8.31 2jyoA13 TYR 10 HA 0.01 0.27 0.99 -0.75 4.56 5.07 2jyoA13 TYR 10 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 2jyoA13 TYR 10 HB3 0.02 -0.04 0.14 -0.04 2.98 3.06 2jyoA13 TYR 10 HD2 -0.01 -0.06 -0.15 -0.04 7.15 6.89 2jyoA13 TYR 10 HE2 -0.03 0.12 0.10 -0.04 6.85 7.00 2jyoA13 THR 11 H 0.19 0.52 0.31 -0.55 8.28 8.75 2jyoA13 THR 11 HA 0.09 0.20 0.73 -0.75 4.39 4.66 2jyoA13 THR 11 HB 0.11 0.03 0.05 -0.04 4.32 4.47 2jyoA13 THR 11 HG23 0.29 -0.00 -0.06 -0.04 1.22 1.41 2jyoA13 ASP 12 H 0.09 0.11 0.14 -0.55 8.40 8.19 2jyoA13 ASP 12 HA 0.16 0.16 0.61 -0.75 4.63 4.80 2jyoA13 ASP 12 HB2 0.06 0.02 0.22 -0.04 2.71 2.96 2jyoA13 ASP 12 HB3 0.07 0.11 -0.04 -0.04 2.70 2.80 2jyoA13 ARG 13 H 0.14 -0.02 0.07 -0.55 8.46 8.09 2jyoA13 ARG 13 HA -0.11 0.21 0.56 -0.75 4.34 4.25 2jyoA13 ARG 13 HB2 -0.09 -0.06 0.02 -0.04 1.90 1.73 2jyoA13 ARG 13 HB3 -0.28 -0.03 0.05 -0.04 1.80 1.50 2jyoA13 ARG 13 HG2 -0.01 -0.14 0.03 -0.04 1.67 1.50 2jyoA13 ARG 13 HG3 -0.08 0.05 -0.00 -0.04 1.67 1.59 2jyoA13 ARG 13 HD2 -0.16 0.02 0.01 -0.04 3.22 3.04 2jyoA13 ARG 13 HD3 -0.08 0.05 -0.07 -0.04 3.22 3.08 2jyoA13 ILE 14 H -0.41 0.20 0.02 -0.55 8.25 7.51 2jyoA13 ILE 14 HA -1.98 0.11 0.64 -0.75 4.18 2.19 2jyoA13 ILE 14 HB -0.34 0.01 0.19 -0.04 1.89 1.71 2jyoA13 ILE 14 HG12 -0.23 -0.01 -0.36 -0.04 1.49 0.85 2jyoA13 ILE 14 HG13 -0.12 0.03 0.00 -0.04 1.21 1.08 2jyoA13 ILE 14 HG23 -0.13 -0.00 0.00 -0.04 0.93 0.76 2jyoA13 ILE 14 HD13 -0.15 0.01 0.07 -0.04 0.88 0.78 2jyoA13 LEU 15 H -2.39 0.07 -0.15 -0.55 8.37 5.36 2jyoA13 LEU 15 HA -0.35 0.10 0.53 -0.75 4.35 3.88 2jyoA13 LEU 15 HB2 0.18 -0.03 -0.01 -0.04 1.64 1.74 2jyoA13 LEU 15 HB3 0.08 0.08 -0.02 -0.04 1.64 1.74 2jyoA13 LEU 15 HG 0.17 0.06 -0.04 -0.04 1.64 1.78 2jyoA13 LEU 15 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.64 2jyoA13 LEU 15 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.80 2jyoA13 HIS 16 H 0.22 0.12 0.17 -0.55 8.41 8.38 2jyoA13 HIS 16 HA 0.11 0.29 0.83 -0.75 4.63 5.11 2jyoA13 HIS 16 HB2 -0.11 -0.07 0.07 -0.04 3.26 3.10 2jyoA13 HIS 16 HB3 -0.00 0.03 0.18 -0.04 3.20 3.37 2jyoA13 HIS 16 HD2 0.06 0.33 -0.28 -0.04 6.97 7.03 2jyoA13 HIS 16 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2jyoA13 PRO 17 HA -0.08 0.14 0.56 -0.51 4.44 4.55 2jyoA13 PRO 17 HB2 -0.06 0.11 -0.03 -0.04 2.28 2.26 2jyoA13 PRO 17 HB3 -0.10 0.09 0.10 -0.04 2.02 2.07 2jyoA13 PRO 17 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 2jyoA13 PRO 17 HG3 -0.05 0.11 0.06 -0.04 2.03 2.11 2jyoA13 PRO 17 HD2 0.14 0.11 0.26 -0.04 3.68 4.15 2jyoA13 PRO 17 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 2jyoA13 LYS 18 H -0.05 0.07 -0.27 -0.55 8.42 7.62 2jyoA13 LYS 18 HA -0.27 0.12 0.35 -0.75 4.32 3.77 2jyoA13 LYS 18 HB2 -0.69 -0.10 0.00 -0.04 1.87 1.04 2jyoA13 LYS 18 HB3 -0.98 0.06 0.00 -0.04 1.79 0.84 2jyoA13 LYS 18 HG2 -0.11 -0.02 0.05 -0.04 1.46 1.35 2jyoA13 LYS 18 HG3 0.09 0.00 0.03 -0.04 1.46 1.54 2jyoA13 LYS 18 HD2 -0.19 0.04 0.03 -0.04 1.69 1.53 2jyoA13 LYS 18 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 2jyoA13 LYS 18 HE2 0.09 -0.01 0.00 -0.04 2.99 3.04 2jyoA13 LYS 18 HE3 -0.26 -0.00 -0.01 -0.04 2.99 2.68 2jyoA13 PHE 19 H -0.09 0.30 -0.49 -0.55 8.34 7.51 2jyoA13 PHE 19 HA -0.00 0.25 0.88 -0.75 4.62 4.99 2jyoA13 PHE 19 HB2 -0.05 -0.04 0.03 -0.04 3.15 3.05 2jyoA13 PHE 19 HB3 -0.02 -0.06 0.15 -0.04 3.06 3.08 2jyoA13 PHE 19 HD2 -0.10 -0.12 0.01 -0.04 7.28 7.04 2jyoA13 PHE 19 HE2 -0.17 0.06 -0.03 -0.04 7.38 7.20 2jyoA13 PHE 19 HZ -0.06 0.03 -0.03 -0.04 7.32 7.22 2jyoA13 ILE 20 H 0.01 0.19 -0.12 -0.55 8.25 7.77 2jyoA13 ILE 20 HA 0.10 0.08 0.70 -0.75 4.18 4.31 2jyoA13 ILE 20 HB -0.09 -0.03 0.13 -0.04 1.89 1.86 2jyoA13 ILE 20 HG12 -0.72 -0.05 -0.17 -0.04 1.49 0.51 2jyoA13 ILE 20 HG13 0.03 0.02 -0.08 -0.04 1.21 1.14 2jyoA13 ILE 20 HG23 0.01 0.01 -0.23 -0.04 0.93 0.69 2jyoA13 ILE 20 HD13 0.06 0.02 -0.27 -0.04 0.88 0.65 2jyoA13 VAL 21 H 0.12 0.60 0.36 -0.55 8.24 8.77 2jyoA13 VAL 21 HA 0.05 0.22 0.86 -0.75 4.13 4.50 2jyoA13 VAL 21 HB 0.04 -0.01 0.11 -0.04 2.12 2.23 2jyoA13 VAL 21 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.82 2jyoA13 VAL 21 HG23 0.08 -0.00 -0.27 -0.04 0.95 0.72 2jyoA13 GLY 22 H 0.19 0.20 0.29 -0.55 8.43 8.56 2jyoA13 GLY 22 HA2 0.12 0.17 0.58 -0.51 4.01 4.37 2jyoA13 GLY 22 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 2jyoA13 PHE 23 H 0.24 0.32 0.16 -0.55 8.34 8.50 2jyoA13 PHE 23 HA 0.41 0.21 0.90 -0.75 4.62 5.39 2jyoA13 PHE 23 HB2 0.52 -0.01 -0.06 -0.04 3.15 3.56 2jyoA13 PHE 23 HB3 0.19 0.03 -0.08 -0.04 3.06 3.17 2jyoA13 PHE 23 HD2 0.01 0.03 -0.16 -0.04 7.28 7.11 2jyoA13 PHE 23 HE2 -0.05 0.00 -0.17 -0.04 7.38 7.13 2jyoA13 PHE 23 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 2jyoA13 THR 24 H -0.15 0.90 0.30 -0.55 8.28 8.78 2jyoA13 THR 24 HA -0.57 0.17 0.83 -0.75 4.39 4.06 2jyoA13 THR 24 HB -0.02 -0.04 0.11 -0.04 4.32 4.32 2jyoA13 THR 24 HG23 -0.16 0.01 -0.13 -0.04 1.22 0.90 2jyoA13 ARG 25 H -0.56 0.23 0.07 -0.55 8.46 7.64 2jyoA13 ARG 25 HA -0.21 -0.00 0.75 -0.75 4.34 4.13 2jyoA13 ARG 25 HB2 0.02 0.02 -0.05 -0.04 1.90 1.85 2jyoA13 ARG 25 HB3 0.12 0.01 0.01 -0.04 1.80 1.89 2jyoA13 ARG 25 HG2 -0.15 -0.01 0.15 -0.04 1.67 1.63 2jyoA13 ARG 25 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 2jyoA13 ARG 25 HD2 0.19 0.03 -0.01 -0.04 3.22 3.39 2jyoA13 ARG 25 HD3 0.06 0.03 0.00 -0.04 3.22 3.28 2jyoA13 GLN 26 H -0.24 0.33 0.31 -0.55 8.47 8.32 2jyoA13 GLN 26 HA -0.77 0.13 0.93 -0.75 4.36 3.89 2jyoA13 GLN 26 HB2 -0.67 -0.00 0.02 -0.04 2.15 1.45 2jyoA13 GLN 26 HB3 -0.35 0.57 0.39 -0.04 2.02 2.59 2jyoA13 GLN 26 HG2 -0.29 0.00 -0.16 -0.04 2.40 1.91 2jyoA13 GLN 26 HG3 -1.27 -0.02 -0.09 -0.04 2.39 0.97 2jyoA13 GLN 26 HE21 -0.42 -0.01 -0.19 -0.04 6.97 6.32 2jyoA13 GLN 26 HE22 -0.21 0.06 -0.01 -0.04 7.69 7.50 2jyoA13 LEU 27 H 0.58 0.15 0.12 -0.55 8.37 8.68 2jyoA13 LEU 27 HA 0.08 0.20 0.62 -0.75 4.35 4.49 2jyoA13 LEU 27 HB2 0.22 -0.01 0.01 -0.04 1.64 1.83 2jyoA13 LEU 27 HB3 0.10 -0.09 0.07 -0.04 1.64 1.68 2jyoA13 LEU 27 HG 0.06 0.04 -0.22 -0.04 1.64 1.48 2jyoA13 LEU 27 HD13 0.11 -0.03 -0.28 -0.04 0.93 0.69 2jyoA13 LEU 27 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 2jyoA13 ALA 28 H 0.08 0.17 -0.01 -0.55 8.40 8.10 2jyoA13 ALA 28 HA 0.10 0.33 0.38 -0.75 4.34 4.39 2jyoA13 ALA 28 HB3 0.05 0.00 -0.34 -0.04 1.41 1.08 2jyoA13 ASN 29 H 0.06 -0.12 -0.29 -0.55 8.53 7.63 2jyoA13 ASN 29 HA -0.00 0.31 0.89 -0.75 4.76 5.21 2jyoA13 ASN 29 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.77 2jyoA13 ASN 29 HB3 -0.00 0.07 0.08 -0.04 2.79 2.89 2jyoA13 ASN 29 HD21 0.01 0.09 -0.07 -0.04 7.03 7.02 2jyoA13 ASN 29 HD22 0.02 -0.01 -0.13 -0.04 7.74 7.58 2jyoA13 GLU 30 H -0.05 -0.08 -0.08 -0.55 8.60 7.84 2jyoA13 GLU 30 HA -0.16 0.34 0.87 -0.75 4.29 4.59 2jyoA13 GLU 30 HB2 -0.53 -0.07 0.08 -0.04 2.09 1.53 2jyoA13 GLU 30 HB3 -0.36 0.03 0.20 -0.04 1.99 1.82 2jyoA13 GLU 30 HG2 -0.08 0.15 -0.17 -0.04 2.34 2.20 2jyoA13 GLU 30 HG3 -0.03 -0.16 -0.14 -0.04 2.34 1.98 2jyoA13 GLY 31 H -0.10 0.21 -0.40 -0.55 8.43 7.59 2jyoA13 GLY 31 HA2 -0.11 0.24 0.50 -0.51 4.01 4.13 2jyoA13 GLY 31 HA3 -0.18 0.02 0.70 -0.51 4.01 4.04 2jyoA13 CYS 32 H 0.08 0.06 0.11 -0.55 8.50 8.19 2jyoA13 CYS 32 HA 0.03 0.13 0.55 -0.75 4.58 4.54 2jyoA13 CYS 32 HB2 0.13 0.06 0.18 -0.04 2.97 3.30 2jyoA13 CYS 32 HB3 0.06 -0.22 0.18 -0.04 2.97 2.95 2jyoA13 ASP 33 H 0.03 0.09 0.18 -0.55 8.40 8.16 2jyoA13 ASP 33 HA 0.03 0.37 0.82 -0.75 4.63 5.10 2jyoA13 ASP 33 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 2jyoA13 ASP 33 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 2jyoA13 ILE 34 H 0.06 -0.04 -0.01 -0.55 8.25 7.70 2jyoA13 ILE 34 HA 0.08 0.24 0.90 -0.75 4.18 4.65 2jyoA13 ILE 34 HB 0.16 0.04 0.04 -0.04 1.89 2.09 2jyoA13 ILE 34 HG12 0.03 -0.11 -0.13 -0.04 1.49 1.23 2jyoA13 ILE 34 HG13 0.04 0.01 -0.58 -0.04 1.21 0.65 2jyoA13 ILE 34 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 2jyoA13 ILE 34 HD13 0.02 0.09 -0.14 -0.04 0.88 0.81 2jyoA13 ASN 35 H 0.15 0.21 0.07 -0.55 8.53 8.42 2jyoA13 ASN 35 HA 0.05 0.20 0.65 -0.75 4.76 4.90 2jyoA13 ASN 35 HB2 0.04 0.13 0.04 -0.04 2.88 3.04 2jyoA13 ASN 35 HB3 0.07 -0.14 -0.23 -0.04 2.79 2.44 2jyoA13 ASN 35 HD21 0.05 0.02 -0.08 -0.04 7.03 6.98 2jyoA13 ASN 35 HD22 0.03 0.05 0.03 -0.04 7.74 7.80 2jyoA13 ALA 36 H -0.09 0.26 0.12 -0.55 8.40 8.15 2jyoA13 ALA 36 HA 0.09 0.17 0.89 -0.75 4.34 4.73 2jyoA13 ALA 36 HB3 -0.34 -0.01 -0.00 -0.04 1.41 1.02 2jyoA13 ILE 37 H -0.08 0.31 0.16 -0.55 8.25 8.09 2jyoA13 ILE 37 HA -0.17 -0.02 0.78 -0.75 4.18 4.02 2jyoA13 ILE 37 HB -0.36 -0.05 -0.01 -0.04 1.89 1.43 2jyoA13 ILE 37 HG12 -0.10 0.01 -0.04 -0.04 1.49 1.32 2jyoA13 ILE 37 HG13 -0.16 -0.02 -0.13 -0.04 1.21 0.86 2jyoA13 ILE 37 HG23 -0.58 -0.01 -0.25 -0.04 0.93 0.05 2jyoA13 ILE 37 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 2jyoA13 ILE 38 H -0.27 0.65 0.42 -0.55 8.25 8.50 2jyoA13 ILE 38 HA -0.22 0.27 0.88 -0.75 4.18 4.36 2jyoA13 ILE 38 HB -0.24 -0.01 0.29 -0.04 1.89 1.89 2jyoA13 ILE 38 HG12 -0.23 -0.03 -0.09 -0.04 1.49 1.10 2jyoA13 ILE 38 HG13 -0.27 0.11 0.07 -0.04 1.21 1.08 2jyoA13 ILE 38 HG23 -0.47 -0.01 -0.21 -0.04 0.93 0.19 2jyoA13 ILE 38 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.52 2jyoA13 PHE 39 H -0.04 0.47 0.31 -0.55 8.34 8.53 2jyoA13 PHE 39 HA 0.19 0.21 1.05 -0.75 4.62 5.31 2jyoA13 PHE 39 HB2 0.17 -0.06 0.14 -0.04 3.15 3.35 2jyoA13 PHE 39 HB3 0.18 0.03 -0.05 -0.04 3.06 3.18 2jyoA13 PHE 39 HD2 0.38 0.03 -0.02 -0.04 7.28 7.63 2jyoA13 PHE 39 HE2 -0.20 -0.02 -0.15 -0.04 7.38 6.97 2jyoA13 PHE 39 HZ -0.12 0.02 -0.05 -0.04 7.32 7.13 2jyoA13 HIS 40 H 0.44 0.92 0.24 -0.55 8.41 9.47 2jyoA13 HIS 40 HA 0.11 0.15 0.86 -0.75 4.63 4.99 2jyoA13 HIS 40 HB2 0.10 -0.09 0.10 -0.04 3.26 3.33 2jyoA13 HIS 40 HB3 0.06 0.08 -0.09 -0.04 3.20 3.20 2jyoA13 HIS 40 HD2 0.11 -0.01 -0.75 -0.04 6.97 6.28 2jyoA13 HIS 40 HE1 -0.04 0.02 -0.12 -0.04 7.75 7.57 2jyoA13 THR 41 H 0.12 0.65 0.30 -0.55 8.28 8.80 2jyoA13 THR 41 HA 0.14 0.31 0.61 -0.75 4.39 4.70 2jyoA13 THR 41 HB 0.08 -0.05 0.20 -0.04 4.32 4.50 2jyoA13 THR 41 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 2jyoA13 LYS 42 H 0.12 0.68 0.32 -0.55 8.42 8.99 2jyoA13 LYS 42 HA 0.07 0.13 0.54 -0.75 4.32 4.31 2jyoA13 LYS 42 HB2 0.06 0.02 0.13 -0.04 1.87 2.05 2jyoA13 LYS 42 HB3 0.07 0.07 0.03 -0.04 1.79 1.92 2jyoA13 LYS 42 HG2 0.18 0.02 0.19 -0.04 1.46 1.81 2jyoA13 LYS 42 HG3 0.11 -0.03 -0.13 -0.04 1.46 1.37 2jyoA13 LYS 42 HD2 0.21 -0.03 0.05 -0.04 1.69 1.88 2jyoA13 LYS 42 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2jyoA13 LYS 42 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2jyoA13 LYS 42 HE3 0.04 0.01 0.16 -0.04 2.99 3.16 2jyoA13 LYS 43 H 0.07 -0.06 -0.60 -0.55 8.42 7.27 2jyoA13 LYS 43 HA 0.03 0.23 0.69 -0.75 4.32 4.51 2jyoA13 LYS 43 HB2 0.02 -0.08 0.05 -0.04 1.87 1.82 2jyoA13 LYS 43 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 2jyoA13 LYS 43 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 2jyoA13 LYS 43 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.39 2jyoA13 LYS 43 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2jyoA13 LYS 43 HD3 0.02 0.08 0.06 -0.04 1.68 1.79 2jyoA13 LYS 43 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2jyoA13 LYS 43 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2jyoA13 LYS 44 H 0.06 0.45 -0.41 -0.55 8.42 7.96 2jyoA13 LYS 44 HA 0.07 0.08 0.21 -0.75 4.32 3.91 2jyoA13 LYS 44 HB2 0.03 0.25 0.13 -0.04 1.87 2.23 2jyoA13 LYS 44 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 2jyoA13 LYS 44 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 2jyoA13 LYS 44 HG3 0.03 0.01 -0.46 -0.04 1.46 1.01 2jyoA13 LYS 44 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2jyoA13 LYS 44 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2jyoA13 LYS 44 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 2jyoA13 LYS 44 HE3 0.02 0.02 -0.12 -0.04 2.99 2.87 2jyoA13 LEU 45 H 0.05 -0.06 -0.37 -0.55 8.37 7.45 2jyoA13 LEU 45 HA 0.03 0.22 0.86 -0.75 4.35 4.70 2jyoA13 LEU 45 HB2 0.02 -0.12 -0.03 -0.04 1.64 1.47 2jyoA13 LEU 45 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 2jyoA13 LEU 45 HG 0.02 0.17 -0.28 -0.04 1.64 1.50 2jyoA13 LEU 45 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2jyoA13 LEU 45 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 2jyoA13 SER 46 H 0.00 0.21 0.11 -0.55 8.46 8.23 2jyoA13 SER 46 HA -0.11 0.16 0.82 -0.75 4.49 4.60 2jyoA13 SER 46 HB2 -0.21 0.02 -0.09 -0.04 3.95 3.62 2jyoA13 SER 46 HB3 -0.08 0.03 -0.02 -0.04 3.93 3.81 2jyoA13 VAL 47 H -0.01 0.85 0.38 -0.55 8.24 8.90 2jyoA13 VAL 47 HA 0.01 0.13 0.80 -0.75 4.13 4.32 2jyoA13 VAL 47 HB 0.19 -0.00 0.17 -0.04 2.12 2.44 2jyoA13 VAL 47 HG13 0.15 -0.03 -0.16 -0.04 0.97 0.89 2jyoA13 VAL 47 HG23 0.06 0.03 -0.06 -0.04 0.95 0.94 2jyoA13 CYS 48 H -0.01 0.17 0.07 -0.55 8.50 8.19 2jyoA13 CYS 48 HA -0.12 0.17 0.68 -0.75 4.58 4.55 2jyoA13 CYS 48 HB2 -0.11 -0.07 0.24 -0.04 2.97 2.99 2jyoA13 CYS 48 HB3 -0.26 0.07 0.16 -0.04 2.97 2.90 2jyoA13 ALA 49 H -0.08 0.77 0.36 -0.55 8.40 8.90 2jyoA13 ALA 49 HA 0.20 -0.06 0.53 -0.75 4.34 4.26 2jyoA13 ALA 49 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 2jyoA13 ASN 50 H 0.08 0.08 0.21 -0.55 8.53 8.36 2jyoA13 ASN 50 HA 0.22 0.27 0.59 -0.75 4.76 5.09 2jyoA13 ASN 50 HB2 -0.01 -0.10 0.24 -0.04 2.88 2.98 2jyoA13 ASN 50 HB3 -0.11 0.01 0.13 -0.04 2.79 2.77 2jyoA13 ASN 50 HD21 0.06 0.19 0.07 -0.04 7.03 7.31 2jyoA13 ASN 50 HD22 -0.09 -0.05 0.06 -0.04 7.74 7.62 2jyoA13 PRO 51 HA -0.11 0.06 0.45 -0.51 4.44 4.32 2jyoA13 PRO 51 HB2 -0.03 0.07 0.03 -0.04 2.28 2.31 2jyoA13 PRO 51 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 2jyoA13 PRO 51 HG2 0.07 0.20 -0.06 -0.04 2.03 2.20 2jyoA13 PRO 51 HG3 0.00 -0.16 -0.00 -0.04 2.03 1.82 2jyoA13 PRO 51 HD2 -0.00 0.14 0.27 -0.04 3.68 4.04 2jyoA13 PRO 51 HD3 0.23 0.27 0.52 -0.04 3.65 4.63 2jyoA13 LYS 52 H -0.11 -0.08 -0.90 -0.55 8.42 6.78 2jyoA13 LYS 52 HA -0.07 0.23 0.73 -0.75 4.32 4.46 2jyoA13 LYS 52 HB2 -0.09 -0.02 -0.02 -0.04 1.87 1.70 2jyoA13 LYS 52 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 2jyoA13 LYS 52 HG2 -0.10 0.07 -0.10 -0.04 1.46 1.29 2jyoA13 LYS 52 HG3 -0.17 -0.09 -0.05 -0.04 1.46 1.10 2jyoA13 LYS 52 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.45 2jyoA13 LYS 52 HD3 -0.11 0.03 0.00 -0.04 1.68 1.56 2jyoA13 LYS 52 HE2 -0.44 -0.01 0.02 -0.04 2.99 2.53 2jyoA13 LYS 52 HE3 -0.22 0.02 0.01 -0.04 2.99 2.75 2jyoA13 GLN 53 H -0.15 0.20 -0.04 -0.55 8.47 7.93 2jyoA13 GLN 53 HA -0.02 0.20 0.60 -0.75 4.36 4.39 2jyoA13 GLN 53 HB2 -0.56 -0.23 0.05 -0.04 2.15 1.37 2jyoA13 GLN 53 HB3 0.10 0.08 0.16 -0.04 2.02 2.32 2jyoA13 GLN 53 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 2jyoA13 GLN 53 HG3 -0.20 0.34 0.26 -0.04 2.39 2.75 2jyoA13 GLN 53 HE21 0.84 -0.04 0.00 -0.04 6.97 7.73 2jyoA13 GLN 53 HE22 0.41 0.10 0.04 -0.04 7.69 8.21 2jyoA13 THR 54 H 0.05 0.17 0.20 -0.55 8.28 8.16 2jyoA13 THR 54 HA -0.01 0.25 0.75 -0.75 4.39 4.62 2jyoA13 THR 54 HB 0.08 0.03 -0.03 -0.04 4.32 4.35 2jyoA13 THR 54 HG23 0.02 0.04 -0.00 -0.04 1.22 1.24 2jyoA13 TRP 55 H 0.21 0.11 0.10 -0.55 7.97 7.84 2jyoA13 TRP 55 HA 0.16 0.13 0.37 -0.75 4.62 4.53 2jyoA13 TRP 55 HB2 0.22 0.15 0.09 -0.04 3.23 3.65 2jyoA13 TRP 55 HB3 0.12 0.04 0.14 -0.04 3.23 3.49 2jyoA13 TRP 55 HD1 0.08 -0.01 0.13 -0.04 7.22 7.38 2jyoA13 TRP 55 HE1 0.08 0.13 0.09 -0.04 10.20 10.46 2jyoA13 TRP 55 HE3 0.21 0.11 -0.30 -0.04 7.59 7.56 2jyoA13 TRP 55 HZ2 0.13 -0.01 -0.06 -0.04 7.44 7.46 2jyoA13 TRP 55 HZ3 0.14 0.01 -0.20 -0.04 7.13 7.04 2jyoA13 TRP 55 HH2 0.35 0.03 -0.07 -0.04 7.19 7.46 2jyoA13 VAL 56 H -0.86 0.05 -0.47 -0.55 8.24 6.41 2jyoA13 VAL 56 HA -0.14 0.10 0.48 -0.75 4.13 3.82 2jyoA13 VAL 56 HB -0.28 0.06 -0.20 -0.04 2.12 1.65 2jyoA13 VAL 56 HG13 -0.85 -0.00 -0.12 -0.04 0.97 -0.04 2jyoA13 VAL 56 HG23 -0.57 0.08 -0.03 -0.04 0.95 0.38 2jyoA13 LYS 57 H -0.15 0.18 -0.28 -0.55 8.42 7.62 2jyoA13 LYS 57 HA -0.04 0.02 0.30 -0.75 4.32 3.85 2jyoA13 LYS 57 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2jyoA13 LYS 57 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2jyoA13 LYS 57 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 2jyoA13 LYS 57 HG3 -0.09 0.23 0.15 -0.04 1.46 1.71 2jyoA13 LYS 57 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 2jyoA13 LYS 57 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2jyoA13 LYS 57 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 2jyoA13 LYS 57 HE3 -0.06 0.16 -0.31 -0.04 2.99 2.74 2jyoA13 TYR 58 H 0.16 0.47 -0.40 -0.55 8.29 7.98 2jyoA13 TYR 58 HA 0.01 0.08 0.48 -0.75 4.56 4.38 2jyoA13 TYR 58 HB2 0.05 -0.00 0.05 -0.04 3.06 3.11 2jyoA13 TYR 58 HB3 0.11 0.11 0.14 -0.04 2.98 3.30 2jyoA13 TYR 58 HD2 0.05 0.03 0.03 -0.04 7.15 7.21 2jyoA13 TYR 58 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 2jyoA13 ILE 59 H 0.08 0.40 -0.14 -0.55 8.25 8.04 2jyoA13 ILE 59 HA -0.44 0.05 0.35 -0.75 4.18 3.38 2jyoA13 ILE 59 HB 0.07 0.03 0.14 -0.04 1.89 2.09 2jyoA13 ILE 59 HG12 -0.02 -0.09 0.00 -0.04 1.49 1.34 2jyoA13 ILE 59 HG13 0.29 0.30 0.17 -0.04 1.21 1.93 2jyoA13 ILE 59 HG23 -0.47 -0.02 -0.21 -0.04 0.93 0.19 2jyoA13 ILE 59 HD13 0.23 0.05 -0.25 -0.04 0.88 0.87 2jyoA13 VAL 60 H -0.02 0.91 -0.00 -0.55 8.24 8.58 2jyoA13 VAL 60 HA -0.55 0.02 0.29 -0.75 4.13 3.14 2jyoA13 VAL 60 HB -0.20 -0.05 -0.04 -0.04 2.12 1.80 2jyoA13 VAL 60 HG13 -0.06 0.09 -0.12 -0.04 0.97 0.83 2jyoA13 VAL 60 HG23 -0.26 -0.00 -0.09 -0.04 0.95 0.55 2jyoA13 ARG 61 H -0.11 0.34 -0.54 -0.55 8.46 7.60 2jyoA13 ARG 61 HA -0.06 0.02 0.50 -0.75 4.34 4.04 2jyoA13 ARG 61 HB2 -0.02 0.09 0.16 -0.04 1.90 2.08 2jyoA13 ARG 61 HB3 -0.05 0.16 0.16 -0.04 1.80 2.03 2jyoA13 ARG 61 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 2jyoA13 ARG 61 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 2jyoA13 ARG 61 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 2jyoA13 ARG 61 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2jyoA13 LEU 62 H -0.22 0.33 -0.29 -0.55 8.37 7.65 2jyoA13 LEU 62 HA -0.11 0.13 0.47 -0.75 4.35 4.09 2jyoA13 LEU 62 HB2 -0.39 0.05 0.11 -0.04 1.64 1.38 2jyoA13 LEU 62 HB3 -0.29 0.06 0.11 -0.04 1.64 1.48 2jyoA13 LEU 62 HG -0.12 -0.00 -0.04 -0.04 1.64 1.44 2jyoA13 LEU 62 HD13 -0.08 0.01 0.06 -0.04 0.93 0.88 2jyoA13 LEU 62 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.61 2jyoA13 LEU 63 H -0.21 0.53 -0.12 -0.55 8.37 8.02 2jyoA13 LEU 63 HA -0.07 0.04 0.35 -0.75 4.35 3.92 2jyoA13 LEU 63 HB2 -0.48 -0.02 0.08 -0.04 1.64 1.19 2jyoA13 LEU 63 HB3 -0.36 -0.00 -0.13 -0.04 1.64 1.11 2jyoA13 LEU 63 HG -0.16 -0.11 -0.17 -0.04 1.64 1.16 2jyoA13 LEU 63 HD13 0.19 0.01 -0.09 -0.04 0.93 1.00 2jyoA13 LEU 63 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 2jyoA13 SER 64 H -0.12 0.47 -0.26 -0.55 8.46 8.01 2jyoA13 SER 64 HA 0.06 0.06 0.53 -0.75 4.49 4.38 2jyoA13 SER 64 HB2 0.03 -0.04 -0.00 -0.04 3.95 3.89 2jyoA13 SER 64 HB3 0.04 -0.07 0.07 -0.04 3.93 3.94 2jyoA13 LYS 65 H -0.04 0.43 -0.20 -0.55 8.42 8.06 2jyoA13 LYS 65 HA -0.00 0.12 0.64 -0.75 4.32 4.33 2jyoA13 LYS 65 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.84 2jyoA13 LYS 65 HB3 -0.02 0.10 0.25 -0.04 1.79 2.08 2jyoA13 LYS 65 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 2jyoA13 LYS 65 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 2jyoA13 LYS 65 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jyoA13 LYS 65 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2jyoA13 LYS 65 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2jyoA13 LYS 65 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2jyoA13 LYS 66 H -0.00 0.38 -0.33 -0.55 8.42 7.92 2jyoA13 LYS 66 HA -0.02 0.08 0.58 -0.75 4.32 4.21 2jyoA13 LYS 66 HB2 -0.00 0.12 0.06 -0.04 1.87 2.01 2jyoA13 LYS 66 HB3 0.00 -0.02 0.15 -0.04 1.79 1.89 2jyoA13 LYS 66 HG2 -0.00 -0.03 -0.24 -0.04 1.46 1.15 2jyoA13 LYS 66 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 2jyoA13 LYS 66 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2jyoA13 LYS 66 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2jyoA13 LYS 66 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 2jyoA13 LYS 66 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2jyoA13 VAL 67 H -0.02 0.28 0.31 -0.55 8.24 8.27 2jyoA13 VAL 67 HA -0.00 0.19 0.80 -0.75 4.13 4.37 2jyoA13 VAL 67 HB -0.00 0.05 -0.00 -0.04 2.12 2.12 2jyoA13 VAL 67 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 2jyoA13 VAL 67 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.93 2jyoA13 LYS 68 H -0.01 0.05 0.03 -0.55 8.42 7.93 2jyoA13 LYS 68 HA -0.01 0.06 0.43 -0.75 4.32 4.05 2jyoA13 LYS 68 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 2jyoA13 LYS 68 HB3 -0.02 0.02 0.14 -0.04 1.79 1.90 2jyoA13 LYS 68 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.33 2jyoA13 LYS 68 HG3 -0.01 -0.00 -0.29 -0.04 1.46 1.12 2jyoA13 LYS 68 HD2 -0.01 0.04 0.00 -0.04 1.69 1.69 2jyoA13 LYS 68 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2jyoA13 LYS 68 HE2 -0.01 0.00 -0.18 -0.04 2.99 2.76 2jyoA13 LYS 68 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2jyoA13 ASN 69 H -0.00 0.25 0.26 -0.55 8.53 8.49 2jyoA13 ASN 69 HA -0.00 0.16 0.84 -0.75 4.76 5.00 2jyoA13 ASN 69 HB2 -0.00 0.07 -0.09 -0.04 2.88 2.83 2jyoA13 ASN 69 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.86 2jyoA13 ASN 69 HD21 -0.00 0.01 0.10 -0.04 7.03 7.10 2jyoA13 ASN 69 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2jyoA13 MET 70 H -0.00 0.27 0.01 -0.55 8.47 8.19 2jyoA13 MET 70 HA -0.00 0.25 0.71 -0.75 4.52 4.72 2jyoA13 MET 70 HB2 -0.00 0.02 -0.15 -0.04 2.15 1.97 2jyoA13 MET 70 HB3 -0.00 0.02 0.03 -0.04 2.03 2.03 2jyoA13 MET 70 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.62 2jyoA13 MET 70 HG3 -0.00 0.02 0.03 -0.04 2.56 2.57 2jyoA13 MET 70 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06