============================================================================= 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 6.510 2.459 4.057 -99.200 -91.000 TYR 10 0.840 5.644 -10.083 -0.644 -99.200 -91.000 HIS 16 0.900 -13.177 -10.347 -2.189 -99.200 -91.000 PHE 19 1.000 -13.940 -9.733 3.534 -99.200 -91.000 PHE 23 1.000 -3.061 1.321 -0.856 -99.200 -91.000 PHE 39 1.000 -4.781 -4.171 -0.398 -99.200 -91.000 HIS 40 0.900 -3.167 -0.286 7.168 -99.200 -91.000 TRP 55 1.040 -5.490 -10.807 -4.290 -99.200 -91.000 TRP6 55 1.020 -5.729 -9.628 -2.326 -99.200 -91.000 TYR 58 0.840 -11.063 -4.728 -7.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA18 ALA 1 HA -0.04 -0.03 0.19 -0.75 4.34 3.70 2jyoA18 ALA 1 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 2jyoA18 SER 2 H -0.03 0.14 0.04 -0.55 8.46 8.06 2jyoA18 SER 2 HA -0.08 0.03 0.67 -0.75 4.49 4.36 2jyoA18 SER 2 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.03 2jyoA18 SER 2 HB3 0.01 0.33 0.21 -0.04 3.93 4.44 2jyoA18 ASN 3 H -0.21 0.26 0.22 -0.55 8.53 8.26 2jyoA18 ASN 3 HA -0.10 0.07 0.54 -0.75 4.76 4.51 2jyoA18 ASN 3 HB2 -0.56 -0.07 0.13 -0.04 2.88 2.34 2jyoA18 ASN 3 HB3 -0.20 -0.03 0.03 -0.04 2.79 2.55 2jyoA18 ASN 3 HD21 -0.30 -0.03 0.06 -0.04 7.03 6.73 2jyoA18 ASN 3 HD22 -0.15 0.00 0.05 -0.04 7.74 7.60 2jyoA18 PHE 4 H -0.50 0.09 0.02 -0.55 8.34 7.40 2jyoA18 PHE 4 HA -0.02 0.20 0.47 -0.75 4.62 4.52 2jyoA18 PHE 4 HB2 -0.04 -0.16 0.09 -0.04 3.15 3.01 2jyoA18 PHE 4 HB3 -0.03 0.06 -0.01 -0.04 3.06 3.04 2jyoA18 PHE 4 HD2 -0.03 0.06 -0.37 -0.04 7.28 6.90 2jyoA18 PHE 4 HE2 -0.05 -0.04 0.08 -0.04 7.38 7.32 2jyoA18 PHE 4 HZ -0.06 0.24 0.10 -0.04 7.32 7.55 2jyoA18 ASP 5 H 0.18 0.10 -0.00 -0.55 8.40 8.13 2jyoA18 ASP 5 HA 0.17 0.43 0.56 -0.75 4.63 5.03 2jyoA18 ASP 5 HB2 0.02 -0.06 0.05 -0.04 2.71 2.67 2jyoA18 ASP 5 HB3 0.05 0.13 -0.00 -0.04 2.70 2.84 2jyoA18 CYS 6 H -0.05 0.10 -0.01 -0.55 8.50 7.99 2jyoA18 CYS 6 HA -0.23 0.13 0.57 -0.75 4.58 4.30 2jyoA18 CYS 6 HB2 -0.13 -0.16 -0.18 -0.04 2.97 2.45 2jyoA18 CYS 6 HB3 -0.05 0.40 -0.28 -0.04 2.97 3.00 2jyoA18 CYS 7 H -0.24 0.23 -0.05 -0.55 8.50 7.89 2jyoA18 CYS 7 HA -0.18 0.16 0.61 -0.75 4.58 4.42 2jyoA18 CYS 7 HB2 -0.24 -0.00 -0.05 -0.04 2.97 2.63 2jyoA18 CYS 7 HB3 -0.37 0.13 0.08 -0.04 2.97 2.78 2jyoA18 LEU 8 H -0.13 0.19 0.07 -0.55 8.37 7.95 2jyoA18 LEU 8 HA -0.11 0.07 0.32 -0.75 4.35 3.88 2jyoA18 LEU 8 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 2jyoA18 LEU 8 HB3 -0.06 0.01 0.08 -0.04 1.64 1.62 2jyoA18 LEU 8 HG -0.08 -0.07 0.09 -0.04 1.64 1.54 2jyoA18 LEU 8 HD13 -0.05 0.03 -0.19 -0.04 0.93 0.67 2jyoA18 LEU 8 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2jyoA18 GLY 9 H -0.22 0.05 -0.46 -0.55 8.43 7.26 2jyoA18 GLY 9 HA2 -0.10 0.15 0.63 -0.51 4.01 4.18 2jyoA18 GLY 9 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 2jyoA18 TYR 10 H 0.13 0.12 0.12 -0.55 8.29 8.11 2jyoA18 TYR 10 HA -0.01 0.35 0.95 -0.75 4.56 5.10 2jyoA18 TYR 10 HB2 0.01 -0.01 0.05 -0.04 3.06 3.08 2jyoA18 TYR 10 HB3 0.02 -0.13 0.25 -0.04 2.98 3.08 2jyoA18 TYR 10 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.95 2jyoA18 TYR 10 HE2 -0.04 0.13 0.11 -0.04 6.85 7.01 2jyoA18 THR 11 H 0.24 0.19 0.29 -0.55 8.28 8.45 2jyoA18 THR 11 HA 0.09 0.21 0.93 -0.75 4.39 4.87 2jyoA18 THR 11 HB 0.11 0.03 -0.18 -0.04 4.32 4.24 2jyoA18 THR 11 HG23 0.29 -0.01 -0.08 -0.04 1.22 1.38 2jyoA18 ASP 12 H 0.06 0.21 0.05 -0.55 8.40 8.17 2jyoA18 ASP 12 HA 0.11 0.19 0.94 -0.75 4.63 5.11 2jyoA18 ASP 12 HB2 0.03 0.01 0.20 -0.04 2.71 2.91 2jyoA18 ASP 12 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 2jyoA18 ARG 13 H 0.16 0.23 -0.23 -0.55 8.46 8.07 2jyoA18 ARG 13 HA -0.14 0.26 0.87 -0.75 4.34 4.57 2jyoA18 ARG 13 HB2 -0.00 -0.07 -0.13 -0.04 1.90 1.66 2jyoA18 ARG 13 HB3 -0.29 -0.01 -0.14 -0.04 1.80 1.32 2jyoA18 ARG 13 HG2 -0.17 0.04 0.00 -0.04 1.67 1.51 2jyoA18 ARG 13 HG3 -0.07 0.05 -0.23 -0.04 1.67 1.38 2jyoA18 ARG 13 HD2 -0.15 -0.00 -0.09 -0.04 3.22 2.93 2jyoA18 ARG 13 HD3 -0.10 0.06 -0.06 -0.04 3.22 3.07 2jyoA18 ILE 14 H -0.44 0.24 0.03 -0.55 8.25 7.53 2jyoA18 ILE 14 HA -2.36 0.10 0.67 -0.75 4.18 1.84 2jyoA18 ILE 14 HB -0.37 0.01 0.19 -0.04 1.89 1.68 2jyoA18 ILE 14 HG12 -0.45 0.07 -0.23 -0.04 1.49 0.84 2jyoA18 ILE 14 HG13 -0.19 0.03 -0.03 -0.04 1.21 0.97 2jyoA18 ILE 14 HG23 -0.17 0.00 -0.04 -0.04 0.93 0.68 2jyoA18 ILE 14 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.77 2jyoA18 LEU 15 H -2.50 0.09 -0.10 -0.55 8.37 5.31 2jyoA18 LEU 15 HA -0.47 0.19 0.78 -0.75 4.35 4.10 2jyoA18 LEU 15 HB2 0.39 -0.00 -0.03 -0.04 1.64 1.96 2jyoA18 LEU 15 HB3 0.09 0.02 0.06 -0.04 1.64 1.76 2jyoA18 LEU 15 HG 0.10 0.05 -0.05 -0.04 1.64 1.71 2jyoA18 LEU 15 HD13 -0.32 0.03 -0.08 -0.04 0.93 0.51 2jyoA18 LEU 15 HD23 0.00 -0.05 -0.17 -0.04 0.89 0.64 2jyoA18 HIS 16 H 0.28 0.15 0.13 -0.55 8.41 8.43 2jyoA18 HIS 16 HA 0.22 0.32 0.93 -0.75 4.63 5.35 2jyoA18 HIS 16 HB2 0.34 -0.05 0.03 -0.04 3.26 3.55 2jyoA18 HIS 16 HB3 0.13 -0.03 0.14 -0.04 3.20 3.40 2jyoA18 HIS 16 HD2 0.05 0.38 -0.46 -0.04 6.97 6.89 2jyoA18 HIS 16 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 2jyoA18 PRO 17 HA -0.02 0.15 0.58 -0.51 4.44 4.64 2jyoA18 PRO 17 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.32 2jyoA18 PRO 17 HB3 -0.07 0.10 0.11 -0.04 2.02 2.11 2jyoA18 PRO 17 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 2jyoA18 PRO 17 HG3 0.07 0.11 0.06 -0.04 2.03 2.23 2jyoA18 PRO 17 HD2 0.19 0.10 0.26 -0.04 3.68 4.19 2jyoA18 PRO 17 HD3 0.15 0.19 0.14 -0.04 3.65 4.08 2jyoA18 LYS 18 H 0.11 0.08 -0.27 -0.55 8.42 7.78 2jyoA18 LYS 18 HA -0.17 0.13 0.38 -0.75 4.32 3.90 2jyoA18 LYS 18 HB2 -0.24 -0.07 -0.04 -0.04 1.87 1.48 2jyoA18 LYS 18 HB3 -0.61 0.06 0.02 -0.04 1.79 1.21 2jyoA18 LYS 18 HG2 -0.05 0.06 0.03 -0.04 1.46 1.45 2jyoA18 LYS 18 HG3 0.10 -0.06 0.05 -0.04 1.46 1.51 2jyoA18 LYS 18 HD2 0.38 -0.01 -0.01 -0.04 1.69 2.01 2jyoA18 LYS 18 HD3 -0.04 0.03 0.00 -0.04 1.68 1.64 2jyoA18 LYS 18 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2jyoA18 LYS 18 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.87 2jyoA18 PHE 19 H 0.15 0.34 -0.62 -0.55 8.34 7.66 2jyoA18 PHE 19 HA 0.02 0.23 0.86 -0.75 4.62 4.99 2jyoA18 PHE 19 HB2 0.01 -0.02 0.05 -0.04 3.15 3.14 2jyoA18 PHE 19 HB3 0.01 -0.08 0.15 -0.04 3.06 3.10 2jyoA18 PHE 19 HD2 -0.02 -0.09 -0.00 -0.04 7.28 7.13 2jyoA18 PHE 19 HE2 -0.10 0.03 -0.04 -0.04 7.38 7.23 2jyoA18 PHE 19 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 2jyoA18 ILE 20 H 0.08 0.26 -0.14 -0.55 8.25 7.90 2jyoA18 ILE 20 HA 0.14 0.07 0.78 -0.75 4.18 4.42 2jyoA18 ILE 20 HB -0.04 -0.05 0.12 -0.04 1.89 1.87 2jyoA18 ILE 20 HG12 0.05 -0.02 -0.17 -0.04 1.49 1.32 2jyoA18 ILE 20 HG13 0.10 -0.09 -0.31 -0.04 1.21 0.87 2jyoA18 ILE 20 HG23 0.04 0.05 -0.22 -0.04 0.93 0.76 2jyoA18 ILE 20 HD13 -0.50 -0.03 -0.37 -0.04 0.88 -0.06 2jyoA18 VAL 21 H 0.14 0.47 0.30 -0.55 8.24 8.60 2jyoA18 VAL 21 HA 0.06 0.21 0.90 -0.75 4.13 4.54 2jyoA18 VAL 21 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 2jyoA18 VAL 21 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.80 2jyoA18 VAL 21 HG23 0.09 -0.02 -0.23 -0.04 0.95 0.75 2jyoA18 GLY 22 H 0.20 0.33 0.30 -0.55 8.43 8.72 2jyoA18 GLY 22 HA2 0.12 0.21 0.78 -0.51 4.01 4.62 2jyoA18 GLY 22 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 2jyoA18 PHE 23 H 0.22 0.30 0.15 -0.55 8.34 8.46 2jyoA18 PHE 23 HA 0.40 0.19 0.90 -0.75 4.62 5.35 2jyoA18 PHE 23 HB2 0.41 0.01 -0.14 -0.04 3.15 3.39 2jyoA18 PHE 23 HB3 0.17 0.00 -0.15 -0.04 3.06 3.05 2jyoA18 PHE 23 HD2 0.14 -0.01 -0.14 -0.04 7.28 7.23 2jyoA18 PHE 23 HE2 -0.01 0.02 -0.15 -0.04 7.38 7.20 2jyoA18 PHE 23 HZ 0.02 -0.01 -0.16 -0.04 7.32 7.13 2jyoA18 THR 24 H -0.23 0.74 0.27 -0.55 8.28 8.51 2jyoA18 THR 24 HA -0.44 0.18 0.77 -0.75 4.39 4.15 2jyoA18 THR 24 HB -0.04 -0.06 0.07 -0.04 4.32 4.24 2jyoA18 THR 24 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2jyoA18 ARG 25 H -0.31 0.24 0.12 -0.55 8.46 7.96 2jyoA18 ARG 25 HA -0.27 0.13 1.13 -0.75 4.34 4.57 2jyoA18 ARG 25 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.83 2jyoA18 ARG 25 HB3 -0.13 -0.01 -0.10 -0.04 1.80 1.52 2jyoA18 ARG 25 HG2 -0.10 -0.03 0.17 -0.04 1.67 1.68 2jyoA18 ARG 25 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 2jyoA18 ARG 25 HD2 0.30 0.03 -0.05 -0.04 3.22 3.46 2jyoA18 ARG 25 HD3 0.11 0.04 0.02 -0.04 3.22 3.36 2jyoA18 GLN 26 H -0.24 0.71 0.40 -0.55 8.47 8.79 2jyoA18 GLN 26 HA -0.02 0.19 0.98 -0.75 4.36 4.75 2jyoA18 GLN 26 HB2 -0.27 -0.25 0.26 -0.04 2.15 1.86 2jyoA18 GLN 26 HB3 -0.23 0.39 0.31 -0.04 2.02 2.45 2jyoA18 GLN 26 HG2 -0.81 0.00 -0.28 -0.04 2.40 1.27 2jyoA18 GLN 26 HG3 -1.81 0.03 -0.16 -0.04 2.39 0.40 2jyoA18 GLN 26 HE21 -0.36 -0.14 -0.12 -0.04 6.97 6.30 2jyoA18 GLN 26 HE22 -0.48 -0.13 -0.46 -0.04 7.69 6.58 2jyoA18 LEU 27 H 0.19 0.31 0.23 -0.55 8.37 8.56 2jyoA18 LEU 27 HA 0.03 0.13 0.57 -0.75 4.35 4.32 2jyoA18 LEU 27 HB2 0.08 0.24 0.08 -0.04 1.64 2.00 2jyoA18 LEU 27 HB3 0.04 -0.19 0.07 -0.04 1.64 1.52 2jyoA18 LEU 27 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 2jyoA18 LEU 27 HD13 0.04 0.01 -0.23 -0.04 0.93 0.71 2jyoA18 LEU 27 HD23 0.11 0.03 0.05 -0.04 0.89 1.05 2jyoA18 ALA 28 H 0.03 0.13 0.00 -0.55 8.40 8.01 2jyoA18 ALA 28 HA 0.03 0.28 0.02 -0.75 4.34 3.91 2jyoA18 ALA 28 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 2jyoA18 ASN 29 H 0.03 -0.16 -0.54 -0.55 8.53 7.32 2jyoA18 ASN 29 HA 0.02 0.26 0.85 -0.75 4.76 5.13 2jyoA18 ASN 29 HB2 0.02 -0.11 0.07 -0.04 2.88 2.81 2jyoA18 ASN 29 HB3 0.01 0.04 -0.02 -0.04 2.79 2.78 2jyoA18 ASN 29 HD21 0.02 -0.11 -0.11 -0.04 7.03 6.78 2jyoA18 ASN 29 HD22 0.01 0.04 -0.13 -0.04 7.74 7.62 2jyoA18 GLU 30 H 0.03 0.01 -0.00 -0.55 8.60 8.09 2jyoA18 GLU 30 HA 0.00 0.22 0.89 -0.75 4.29 4.65 2jyoA18 GLU 30 HB2 0.01 -0.05 0.23 -0.04 2.09 2.24 2jyoA18 GLU 30 HB3 -0.02 0.08 0.11 -0.04 1.99 2.12 2jyoA18 GLU 30 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.33 2jyoA18 GLU 30 HG3 0.01 -0.11 -0.12 -0.04 2.34 2.08 2jyoA18 GLY 31 H 0.02 0.30 -0.19 -0.55 8.43 8.02 2jyoA18 GLY 31 HA2 0.03 0.02 0.41 -0.51 4.01 3.96 2jyoA18 GLY 31 HA3 0.17 0.15 0.93 -0.51 4.01 4.76 2jyoA18 CYS 32 H 0.07 0.47 -0.04 -0.55 8.50 8.46 2jyoA18 CYS 32 HA 0.03 0.13 0.84 -0.75 4.58 4.83 2jyoA18 CYS 32 HB2 0.03 -0.30 -0.83 -0.04 2.97 1.83 2jyoA18 CYS 32 HB3 0.02 0.60 -0.13 -0.04 2.97 3.41 2jyoA18 ASP 33 H 0.01 0.06 0.12 -0.55 8.40 8.04 2jyoA18 ASP 33 HA 0.02 0.32 0.81 -0.75 4.63 5.02 2jyoA18 ASP 33 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2jyoA18 ASP 33 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2jyoA18 ILE 34 H 0.01 -0.06 -0.04 -0.55 8.25 7.62 2jyoA18 ILE 34 HA 0.04 0.24 0.82 -0.75 4.18 4.52 2jyoA18 ILE 34 HB 0.11 0.02 0.09 -0.04 1.89 2.06 2jyoA18 ILE 34 HG12 -0.03 -0.12 -0.21 -0.04 1.49 1.09 2jyoA18 ILE 34 HG13 0.01 0.05 -0.51 -0.04 1.21 0.71 2jyoA18 ILE 34 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 2jyoA18 ILE 34 HD13 -0.05 0.09 -0.08 -0.04 0.88 0.80 2jyoA18 ASN 35 H 0.10 0.18 0.08 -0.55 8.53 8.34 2jyoA18 ASN 35 HA -0.01 0.24 0.62 -0.75 4.76 4.86 2jyoA18 ASN 35 HB2 0.01 0.19 0.06 -0.04 2.88 3.10 2jyoA18 ASN 35 HB3 0.02 -0.18 -0.18 -0.04 2.79 2.41 2jyoA18 ASN 35 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 2jyoA18 ASN 35 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2jyoA18 ALA 36 H -0.10 0.36 0.20 -0.55 8.40 8.31 2jyoA18 ALA 36 HA 0.07 0.17 0.65 -0.75 4.34 4.47 2jyoA18 ALA 36 HB3 -0.26 0.01 -0.08 -0.04 1.41 1.03 2jyoA18 ILE 37 H -0.12 0.76 0.20 -0.55 8.25 8.54 2jyoA18 ILE 37 HA -0.26 0.18 1.07 -0.75 4.18 4.42 2jyoA18 ILE 37 HB -0.43 -0.05 0.06 -0.04 1.89 1.43 2jyoA18 ILE 37 HG12 -0.10 -0.05 -0.18 -0.04 1.49 1.11 2jyoA18 ILE 37 HG13 -0.11 -0.01 -0.14 -0.04 1.21 0.90 2jyoA18 ILE 37 HG23 -0.54 -0.00 -0.21 -0.04 0.93 0.13 2jyoA18 ILE 37 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 2jyoA18 ILE 38 H -0.33 0.51 0.21 -0.55 8.25 8.10 2jyoA18 ILE 38 HA -0.24 0.30 0.73 -0.75 4.18 4.22 2jyoA18 ILE 38 HB -0.28 -0.01 0.13 -0.04 1.89 1.70 2jyoA18 ILE 38 HG12 -0.23 -0.01 -0.23 -0.04 1.49 0.98 2jyoA18 ILE 38 HG13 -0.29 -0.03 -0.17 -0.04 1.21 0.68 2jyoA18 ILE 38 HG23 -0.60 -0.02 -0.34 -0.04 0.93 -0.08 2jyoA18 ILE 38 HD13 -0.22 0.01 -0.12 -0.04 0.88 0.51 2jyoA18 PHE 39 H -0.09 0.51 0.38 -0.55 8.34 8.59 2jyoA18 PHE 39 HA 0.20 0.20 1.01 -0.75 4.62 5.28 2jyoA18 PHE 39 HB2 0.16 -0.08 0.17 -0.04 3.15 3.36 2jyoA18 PHE 39 HB3 0.19 0.02 -0.05 -0.04 3.06 3.17 2jyoA18 PHE 39 HD2 0.31 0.01 -0.02 -0.04 7.28 7.55 2jyoA18 PHE 39 HE2 -0.26 -0.02 -0.15 -0.04 7.38 6.90 2jyoA18 PHE 39 HZ -0.13 0.02 -0.07 -0.04 7.32 7.10 2jyoA18 HIS 40 H 0.47 0.74 0.02 -0.55 8.41 9.10 2jyoA18 HIS 40 HA 0.11 0.11 0.70 -0.75 4.63 4.80 2jyoA18 HIS 40 HB2 0.11 -0.12 0.10 -0.04 3.26 3.31 2jyoA18 HIS 40 HB3 0.07 0.10 -0.07 -0.04 3.20 3.27 2jyoA18 HIS 40 HD2 0.12 0.02 -0.69 -0.04 6.97 6.38 2jyoA18 HIS 40 HE1 -0.01 0.01 -0.11 -0.04 7.75 7.60 2jyoA18 THR 41 H 0.14 0.58 0.18 -0.55 8.28 8.64 2jyoA18 THR 41 HA 0.17 0.24 0.63 -0.75 4.39 4.67 2jyoA18 THR 41 HB 0.14 -0.03 0.22 -0.04 4.32 4.61 2jyoA18 THR 41 HG23 0.13 0.03 0.00 -0.04 1.22 1.34 2jyoA18 LYS 42 H 0.15 0.81 0.30 -0.55 8.42 9.11 2jyoA18 LYS 42 HA 0.08 0.13 0.55 -0.75 4.32 4.33 2jyoA18 LYS 42 HB2 0.05 0.02 0.12 -0.04 1.87 2.03 2jyoA18 LYS 42 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 2jyoA18 LYS 42 HG2 0.18 -0.01 0.14 -0.04 1.46 1.72 2jyoA18 LYS 42 HG3 0.12 -0.02 -0.21 -0.04 1.46 1.31 2jyoA18 LYS 42 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 2jyoA18 LYS 42 HD3 -0.02 0.12 0.05 -0.04 1.68 1.79 2jyoA18 LYS 42 HE2 0.01 -0.05 0.07 -0.04 2.99 2.98 2jyoA18 LYS 42 HE3 0.12 -0.07 -0.01 -0.04 2.99 3.00 2jyoA18 LYS 43 H 0.11 -0.00 -0.58 -0.55 8.42 7.38 2jyoA18 LYS 43 HA 0.06 0.25 0.74 -0.75 4.32 4.62 2jyoA18 LYS 43 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 2jyoA18 LYS 43 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 2jyoA18 LYS 43 HG2 0.03 -0.00 0.17 -0.04 1.46 1.61 2jyoA18 LYS 43 HG3 0.04 0.06 0.08 -0.04 1.46 1.59 2jyoA18 LYS 43 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 2jyoA18 LYS 43 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2jyoA18 LYS 43 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2jyoA18 LYS 43 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 2jyoA18 LYS 44 H 0.08 0.39 -0.57 -0.55 8.42 7.77 2jyoA18 LYS 44 HA 0.08 0.09 0.23 -0.75 4.32 3.96 2jyoA18 LYS 44 HB2 0.04 0.25 0.02 -0.04 1.87 2.14 2jyoA18 LYS 44 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 2jyoA18 LYS 44 HG2 0.04 0.02 -0.36 -0.04 1.46 1.13 2jyoA18 LYS 44 HG3 0.03 -0.01 -0.11 -0.04 1.46 1.33 2jyoA18 LYS 44 HD2 0.06 0.04 -0.03 -0.04 1.69 1.71 2jyoA18 LYS 44 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2jyoA18 LYS 44 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 2jyoA18 LYS 44 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 2jyoA18 LEU 45 H 0.05 0.12 -1.04 -0.55 8.37 6.95 2jyoA18 LEU 45 HA 0.03 0.07 0.43 -0.75 4.35 4.12 2jyoA18 LEU 45 HB2 0.03 -0.09 0.00 -0.04 1.64 1.54 2jyoA18 LEU 45 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 2jyoA18 LEU 45 HG 0.02 0.19 0.02 -0.04 1.64 1.83 2jyoA18 LEU 45 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2jyoA18 LEU 45 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2jyoA18 SER 46 H 0.00 0.17 0.16 -0.55 8.46 8.24 2jyoA18 SER 46 HA -0.09 0.14 0.71 -0.75 4.49 4.50 2jyoA18 SER 46 HB2 -0.21 -0.01 -0.10 -0.04 3.95 3.59 2jyoA18 SER 46 HB3 -0.10 0.06 -0.00 -0.04 3.93 3.85 2jyoA18 VAL 47 H 0.01 0.78 0.28 -0.55 8.24 8.76 2jyoA18 VAL 47 HA 0.02 0.09 0.57 -0.75 4.13 4.05 2jyoA18 VAL 47 HB 0.21 0.01 0.17 -0.04 2.12 2.48 2jyoA18 VAL 47 HG13 0.17 -0.02 -0.22 -0.04 0.97 0.86 2jyoA18 VAL 47 HG23 0.08 0.04 -0.08 -0.04 0.95 0.94 2jyoA18 CYS 48 H -0.01 0.18 0.02 -0.55 8.50 8.15 2jyoA18 CYS 48 HA -0.13 0.13 0.56 -0.75 4.58 4.38 2jyoA18 CYS 48 HB2 -0.08 -0.03 0.10 -0.04 2.97 2.92 2jyoA18 CYS 48 HB3 -0.19 0.08 0.13 -0.04 2.97 2.95 2jyoA18 ALA 49 H -0.13 0.73 0.25 -0.55 8.40 8.71 2jyoA18 ALA 49 HA 0.17 -0.05 0.53 -0.75 4.34 4.24 2jyoA18 ALA 49 HB3 -0.22 0.04 0.11 -0.04 1.41 1.31 2jyoA18 ASN 50 H 0.10 0.12 0.31 -0.55 8.53 8.51 2jyoA18 ASN 50 HA 0.17 0.25 0.73 -0.75 4.76 5.16 2jyoA18 ASN 50 HB2 -0.12 -0.21 0.17 -0.04 2.88 2.68 2jyoA18 ASN 50 HB3 -0.44 0.11 0.18 -0.04 2.79 2.60 2jyoA18 ASN 50 HD21 0.09 0.23 0.19 -0.04 7.03 7.50 2jyoA18 ASN 50 HD22 -0.03 -0.06 0.11 -0.04 7.74 7.73 2jyoA18 PRO 51 HA -0.11 0.08 0.30 -0.51 4.44 4.20 2jyoA18 PRO 51 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.18 2jyoA18 PRO 51 HB3 -0.03 0.06 0.02 -0.04 2.02 2.02 2jyoA18 PRO 51 HG2 0.03 0.07 -0.17 -0.04 2.03 1.93 2jyoA18 PRO 51 HG3 -0.02 0.01 -0.16 -0.04 2.03 1.82 2jyoA18 PRO 51 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 2jyoA18 PRO 51 HD3 0.17 0.21 0.38 -0.04 3.65 4.36 2jyoA18 LYS 52 H -0.13 -0.06 -0.80 -0.55 8.42 6.87 2jyoA18 LYS 52 HA -0.06 0.16 0.41 -0.75 4.32 4.07 2jyoA18 LYS 52 HB2 -0.12 -0.05 0.02 -0.04 1.87 1.68 2jyoA18 LYS 52 HB3 -0.07 0.03 0.02 -0.04 1.79 1.73 2jyoA18 LYS 52 HG2 -0.10 0.06 -0.05 -0.04 1.46 1.33 2jyoA18 LYS 52 HG3 -0.20 -0.06 0.01 -0.04 1.46 1.17 2jyoA18 LYS 52 HD2 -0.22 -0.02 0.02 -0.04 1.69 1.43 2jyoA18 LYS 52 HD3 -0.10 0.02 0.00 -0.04 1.68 1.56 2jyoA18 LYS 52 HE2 -0.10 0.02 0.00 -0.04 2.99 2.86 2jyoA18 LYS 52 HE3 -0.29 0.00 0.02 -0.04 2.99 2.68 2jyoA18 GLN 53 H -0.14 0.28 -0.12 -0.55 8.47 7.95 2jyoA18 GLN 53 HA 0.03 0.09 0.46 -0.75 4.36 4.18 2jyoA18 GLN 53 HB2 -0.75 -0.13 0.17 -0.04 2.15 1.39 2jyoA18 GLN 53 HB3 0.17 0.02 0.17 -0.04 2.02 2.34 2jyoA18 GLN 53 HG2 0.10 0.04 0.12 -0.04 2.40 2.63 2jyoA18 GLN 53 HG3 -0.09 0.11 0.26 -0.04 2.39 2.63 2jyoA18 GLN 53 HE21 0.67 -0.04 0.20 -0.04 6.97 7.76 2jyoA18 GLN 53 HE22 0.49 0.00 0.16 -0.04 7.69 8.30 2jyoA18 THR 54 H 0.08 0.22 0.24 -0.55 8.28 8.27 2jyoA18 THR 54 HA 0.02 0.16 0.44 -0.75 4.39 4.26 2jyoA18 THR 54 HB 0.08 0.04 -0.01 -0.04 4.32 4.40 2jyoA18 THR 54 HG23 0.04 0.04 0.06 -0.04 1.22 1.32 2jyoA18 TRP 55 H 0.32 0.10 -0.08 -0.55 7.97 7.77 2jyoA18 TRP 55 HA 0.15 0.14 0.52 -0.75 4.62 4.68 2jyoA18 TRP 55 HB2 0.17 0.13 0.10 -0.04 3.23 3.59 2jyoA18 TRP 55 HB3 0.09 0.02 0.13 -0.04 3.23 3.44 2jyoA18 TRP 55 HD1 0.07 -0.05 0.12 -0.04 7.22 7.32 2jyoA18 TRP 55 HE1 0.07 0.07 0.19 -0.04 10.20 10.48 2jyoA18 TRP 55 HE3 0.18 0.12 -0.17 -0.04 7.59 7.68 2jyoA18 TRP 55 HZ2 0.12 -0.01 -0.01 -0.04 7.44 7.51 2jyoA18 TRP 55 HZ3 0.09 0.02 -0.23 -0.04 7.13 6.96 2jyoA18 TRP 55 HH2 0.29 0.04 -0.07 -0.04 7.19 7.41 2jyoA18 VAL 56 H -0.90 0.06 -0.44 -0.55 8.24 6.41 2jyoA18 VAL 56 HA -0.38 0.06 0.52 -0.75 4.13 3.57 2jyoA18 VAL 56 HB -0.55 0.20 0.15 -0.04 2.12 1.87 2jyoA18 VAL 56 HG13 -0.20 0.01 -0.32 -0.04 0.97 0.42 2jyoA18 VAL 56 HG23 -1.34 -0.03 -0.01 -0.04 0.95 -0.47 2jyoA18 LYS 57 H -0.13 0.63 -0.02 -0.55 8.42 8.35 2jyoA18 LYS 57 HA -0.03 0.03 0.31 -0.75 4.32 3.88 2jyoA18 LYS 57 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 2jyoA18 LYS 57 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2jyoA18 LYS 57 HG2 -0.04 0.05 -0.03 -0.04 1.46 1.39 2jyoA18 LYS 57 HG3 -0.06 0.26 -0.25 -0.04 1.46 1.37 2jyoA18 LYS 57 HD2 -0.00 -0.08 -0.07 -0.04 1.69 1.49 2jyoA18 LYS 57 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 2jyoA18 LYS 57 HE2 -0.04 0.28 0.07 -0.04 2.99 3.26 2jyoA18 LYS 57 HE3 -0.03 0.20 -0.25 -0.04 2.99 2.87 2jyoA18 TYR 58 H 0.13 0.44 -0.50 -0.55 8.29 7.82 2jyoA18 TYR 58 HA -0.00 0.08 0.56 -0.75 4.56 4.44 2jyoA18 TYR 58 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2jyoA18 TYR 58 HB3 0.08 0.08 0.19 -0.04 2.98 3.29 2jyoA18 TYR 58 HD2 0.05 0.04 0.03 -0.04 7.15 7.23 2jyoA18 TYR 58 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jyoA18 ILE 59 H 0.03 0.45 -0.11 -0.55 8.25 8.08 2jyoA18 ILE 59 HA -0.50 0.05 0.33 -0.75 4.18 3.30 2jyoA18 ILE 59 HB -0.16 0.02 0.11 -0.04 1.89 1.82 2jyoA18 ILE 59 HG12 -0.00 -0.08 0.01 -0.04 1.49 1.38 2jyoA18 ILE 59 HG13 0.28 0.37 0.18 -0.04 1.21 2.00 2jyoA18 ILE 59 HG23 -0.57 -0.01 -0.17 -0.04 0.93 0.13 2jyoA18 ILE 59 HD13 0.28 -0.00 -0.21 -0.04 0.88 0.91 2jyoA18 VAL 60 H -0.00 0.93 -0.06 -0.55 8.24 8.56 2jyoA18 VAL 60 HA -0.38 0.05 0.35 -0.75 4.13 3.40 2jyoA18 VAL 60 HB 0.09 -0.03 -0.04 -0.04 2.12 2.10 2jyoA18 VAL 60 HG13 -0.01 0.07 -0.10 -0.04 0.97 0.89 2jyoA18 VAL 60 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.85 2jyoA18 ARG 61 H -0.10 0.34 -0.48 -0.55 8.46 7.66 2jyoA18 ARG 61 HA -0.06 0.02 0.52 -0.75 4.34 4.06 2jyoA18 ARG 61 HB2 -0.02 0.21 0.21 -0.04 1.90 2.25 2jyoA18 ARG 61 HB3 -0.07 0.15 0.14 -0.04 1.80 1.98 2jyoA18 ARG 61 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2jyoA18 ARG 61 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 2jyoA18 ARG 61 HD2 0.02 -0.04 0.00 -0.04 3.22 3.15 2jyoA18 ARG 61 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 2jyoA18 LEU 62 H -0.25 0.28 -0.51 -0.55 8.37 7.34 2jyoA18 LEU 62 HA -0.15 0.07 0.54 -0.75 4.35 4.05 2jyoA18 LEU 62 HB2 -0.47 0.05 0.09 -0.04 1.64 1.27 2jyoA18 LEU 62 HB3 -0.35 0.14 0.11 -0.04 1.64 1.50 2jyoA18 LEU 62 HG -0.16 0.00 0.01 -0.04 1.64 1.46 2jyoA18 LEU 62 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 2jyoA18 LEU 62 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.59 2jyoA18 LEU 63 H -0.28 0.19 -0.41 -0.55 8.37 7.32 2jyoA18 LEU 63 HA -0.18 0.11 0.66 -0.75 4.35 4.19 2jyoA18 LEU 63 HB2 -0.90 -0.01 -0.01 -0.04 1.64 0.67 2jyoA18 LEU 63 HB3 -0.69 -0.04 0.02 -0.04 1.64 0.88 2jyoA18 LEU 63 HG -0.29 0.19 -0.15 -0.04 1.64 1.35 2jyoA18 LEU 63 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.56 2jyoA18 LEU 63 HD23 -0.09 0.03 -0.21 -0.04 0.89 0.57 2jyoA18 SER 64 H -0.15 0.20 -0.38 -0.55 8.46 7.59 2jyoA18 SER 64 HA 0.04 0.05 0.39 -0.75 4.49 4.22 2jyoA18 SER 64 HB2 -0.03 0.12 0.14 -0.04 3.95 4.14 2jyoA18 SER 64 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.95 2jyoA18 LYS 65 H -0.03 0.13 -0.11 -0.55 8.42 7.86 2jyoA18 LYS 65 HA 0.03 0.27 0.85 -0.75 4.32 4.71 2jyoA18 LYS 65 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.82 2jyoA18 LYS 65 HB3 0.01 0.01 0.15 -0.04 1.79 1.91 2jyoA18 LYS 65 HG2 0.02 -0.06 -0.37 -0.04 1.46 1.00 2jyoA18 LYS 65 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.36 2jyoA18 LYS 65 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2jyoA18 LYS 65 HD3 0.04 0.23 0.10 -0.04 1.68 2.00 2jyoA18 LYS 65 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2jyoA18 LYS 65 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 2jyoA18 LYS 66 H -0.03 0.08 -0.25 -0.55 8.42 7.67 2jyoA18 LYS 66 HA -0.01 0.20 0.74 -0.75 4.32 4.50 2jyoA18 LYS 66 HB2 -0.06 0.39 0.14 -0.04 1.87 2.31 2jyoA18 LYS 66 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 2jyoA18 LYS 66 HG2 -0.04 -0.17 -0.13 -0.04 1.46 1.09 2jyoA18 LYS 66 HG3 -0.05 0.02 0.04 -0.04 1.46 1.43 2jyoA18 LYS 66 HD2 -0.01 0.11 -0.13 -0.04 1.69 1.61 2jyoA18 LYS 66 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.50 2jyoA18 LYS 66 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jyoA18 LYS 66 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2jyoA18 VAL 67 H 0.02 0.09 -0.31 -0.55 8.24 7.48 2jyoA18 VAL 67 HA 0.02 0.10 0.68 -0.75 4.13 4.18 2jyoA18 VAL 67 HB 0.10 0.05 0.07 -0.04 2.12 2.30 2jyoA18 VAL 67 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 2jyoA18 VAL 67 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 2jyoA18 LYS 68 H 0.02 0.20 0.09 -0.55 8.42 8.18 2jyoA18 LYS 68 HA 0.02 0.14 0.59 -0.75 4.32 4.32 2jyoA18 LYS 68 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 2jyoA18 LYS 68 HB3 0.01 -0.02 0.22 -0.04 1.79 1.95 2jyoA18 LYS 68 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 2jyoA18 LYS 68 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.24 2jyoA18 LYS 68 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2jyoA18 LYS 68 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 2jyoA18 LYS 68 HE2 0.01 0.03 -0.14 -0.04 2.99 2.85 2jyoA18 LYS 68 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2jyoA18 ASN 69 H 0.03 0.40 0.07 -0.55 8.53 8.47 2jyoA18 ASN 69 HA 0.02 0.10 0.89 -0.75 4.76 5.01 2jyoA18 ASN 69 HB2 0.03 -0.01 -0.05 -0.04 2.88 2.81 2jyoA18 ASN 69 HB3 0.03 0.05 0.14 -0.04 2.79 2.97 2jyoA18 ASN 69 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2jyoA18 ASN 69 HD22 0.01 0.00 -0.09 -0.04 7.74 7.62 2jyoA18 MET 70 H 0.01 0.17 0.02 -0.55 8.47 8.12 2jyoA18 MET 70 HA 0.01 0.26 0.72 -0.75 4.52 4.76 2jyoA18 MET 70 HB2 0.01 0.03 -0.16 -0.04 2.15 1.98 2jyoA18 MET 70 HB3 0.01 0.02 0.03 -0.04 2.03 2.04 2jyoA18 MET 70 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2jyoA18 MET 70 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 2jyoA18 MET 70 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06