============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -2.483 17.304 2.155 -99.200 -91.000 HIS 19 0.900 -1.682 -0.832 -3.048 -99.200 -91.000 TYR 25 0.840 5.372 -5.971 -1.127 -99.200 -91.000 TYR 29 0.840 10.124 2.912 0.410 -99.200 -91.000 HIS 36 0.900 8.900 2.764 -5.722 -99.200 -91.000 PHE 41 1.000 6.580 -10.409 6.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny9X7 ALA 1 HA -0.06 0.06 0.15 -0.75 4.34 3.74 2ny9X7 ALA 1 HB3 -0.06 -0.12 0.15 -0.04 1.41 1.34 2ny9X7 THR 2 H -0.10 0.13 0.10 -0.55 8.28 7.87 2ny9X7 THR 2 HA -0.14 0.20 0.59 -0.75 4.39 4.29 2ny9X7 THR 2 HB -0.14 0.01 -0.07 -0.04 4.32 4.08 2ny9X7 THR 2 HG23 -0.31 0.12 0.04 -0.04 1.22 1.03 2ny9X7 CYS 3 H -0.09 0.16 -0.15 -0.55 8.50 7.87 2ny9X7 CYS 3 HA -0.06 0.05 0.34 -0.75 4.58 4.15 2ny9X7 CYS 3 HB2 -0.07 0.17 -0.47 -0.04 2.97 2.56 2ny9X7 CYS 3 HB3 -0.07 -0.03 -0.48 -0.04 2.97 2.34 2ny9X7 ASP 4 H -0.06 0.26 -0.18 -0.55 8.40 7.87 2ny9X7 ASP 4 HA -0.03 0.30 0.62 -0.75 4.63 4.76 2ny9X7 ASP 4 HB2 -0.04 0.11 0.14 -0.04 2.71 2.87 2ny9X7 ASP 4 HB3 -0.03 -0.00 0.27 -0.04 2.70 2.90 2ny9X7 LEU 5 H -0.03 0.46 -0.77 -0.55 8.37 7.49 2ny9X7 LEU 5 HA -0.02 0.07 0.32 -0.75 4.35 3.96 2ny9X7 LEU 5 HB2 -0.01 0.01 -0.14 -0.04 1.64 1.45 2ny9X7 LEU 5 HB3 -0.02 0.24 0.21 -0.04 1.64 2.03 2ny9X7 LEU 5 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 2ny9X7 LEU 5 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2ny9X7 LEU 5 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.91 2ny9X7 ALA 6 H -0.04 0.70 -0.79 -0.55 8.40 7.72 2ny9X7 ALA 6 HA -0.05 0.10 0.37 -0.75 4.34 4.01 2ny9X7 ALA 6 HB3 -0.04 0.06 0.03 -0.04 1.41 1.41 2ny9X7 SER 7 H -0.06 -0.07 -1.12 -0.55 8.46 6.67 2ny9X7 SER 7 HA -0.08 0.17 0.29 -0.75 4.49 4.12 2ny9X7 SER 7 HB2 -0.06 -0.33 -0.10 -0.04 3.95 3.43 2ny9X7 SER 7 HB3 -0.06 0.19 -0.31 -0.04 3.93 3.71 2ny9X7 GLY 8 H -0.09 0.46 -0.41 -0.55 8.43 7.84 2ny9X7 GLY 8 HA2 -0.21 0.13 0.27 -0.51 4.01 3.69 2ny9X7 GLY 8 HA3 -0.40 0.04 0.52 -0.51 4.01 3.66 2ny9X7 PHE 9 H -0.76 0.20 0.13 -0.55 8.34 7.37 2ny9X7 PHE 9 HA -0.00 0.20 0.84 -0.75 4.62 4.91 2ny9X7 PHE 9 HB2 0.00 0.03 0.23 -0.04 3.15 3.36 2ny9X7 PHE 9 HB3 -0.00 0.07 -0.01 -0.04 3.06 3.08 2ny9X7 PHE 9 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 2ny9X7 PHE 9 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 2ny9X7 PHE 9 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 2ny9X7 GLY 10 H -0.01 0.14 -0.18 -0.55 8.43 7.83 2ny9X7 GLY 10 HA2 0.09 0.16 0.62 -0.51 4.01 4.36 2ny9X7 GLY 10 HA3 0.07 0.13 0.33 -0.51 4.01 4.03 2ny9X7 VAL 11 H -0.05 0.41 0.19 -0.55 8.24 8.25 2ny9X7 VAL 11 HA -0.03 -0.02 0.43 -0.75 4.13 3.75 2ny9X7 VAL 11 HB -0.07 -0.09 0.18 -0.04 2.12 2.11 2ny9X7 VAL 11 HG13 -0.08 0.15 -0.04 -0.04 0.97 0.96 2ny9X7 VAL 11 HG23 -0.07 0.01 0.12 -0.04 0.95 0.97 2ny9X7 GLY 12 H -0.02 -0.01 -0.33 -0.55 8.43 7.52 2ny9X7 GLY 12 HA2 -0.05 0.27 0.24 -0.51 4.01 3.96 2ny9X7 GLY 12 HA3 -0.01 -0.03 0.16 -0.51 4.01 3.62 2ny9X7 SER 13 H 0.02 0.19 -0.34 -0.55 8.46 7.78 2ny9X7 SER 13 HA 0.03 0.18 0.77 -0.75 4.49 4.71 2ny9X7 SER 13 HB2 0.05 0.05 0.04 -0.04 3.95 4.05 2ny9X7 SER 13 HB3 0.06 -0.04 0.01 -0.04 3.93 3.92 2ny9X7 SER 14 H 0.02 0.78 0.16 -0.55 8.46 8.87 2ny9X7 SER 14 HA 0.02 0.06 0.51 -0.75 4.49 4.33 2ny9X7 SER 14 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 2ny9X7 SER 14 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 2ny9X7 LEU 15 H -0.02 0.47 -0.00 -0.55 8.37 8.26 2ny9X7 LEU 15 HA 0.00 0.03 0.53 -0.75 4.35 4.16 2ny9X7 LEU 15 HB2 -0.10 0.28 0.20 -0.04 1.64 1.99 2ny9X7 LEU 15 HB3 -0.21 -0.02 0.22 -0.04 1.64 1.59 2ny9X7 LEU 15 HG -0.05 -0.07 0.05 -0.04 1.64 1.53 2ny9X7 LEU 15 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 2ny9X7 LEU 15 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 2ny9X7 CYS 16 H 0.03 0.23 -1.41 -0.55 8.50 6.80 2ny9X7 CYS 16 HA 0.12 0.12 0.56 -0.75 4.58 4.63 2ny9X7 CYS 16 HB2 -0.02 0.21 -0.46 -0.04 2.97 2.66 2ny9X7 CYS 16 HB3 0.01 0.14 -0.17 -0.04 2.97 2.92 2ny9X7 ALA 17 H 0.04 0.78 0.21 -0.55 8.40 8.89 2ny9X7 ALA 17 HA 0.05 -0.06 0.46 -0.75 4.34 4.03 2ny9X7 ALA 17 HB3 0.04 0.06 0.20 -0.04 1.41 1.67 2ny9X7 ALA 18 H 0.04 0.31 0.11 -0.55 8.40 8.31 2ny9X7 ALA 18 HA 0.02 0.17 0.55 -0.75 4.34 4.33 2ny9X7 ALA 18 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2ny9X7 HIS 19 H 0.12 0.10 -0.18 -0.55 8.41 7.91 2ny9X7 HIS 19 HA -0.01 0.07 0.28 -0.75 4.63 4.21 2ny9X7 HIS 19 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.14 2ny9X7 HIS 19 HB3 -0.03 -0.08 -0.68 -0.04 3.20 2.36 2ny9X7 HIS 19 HD2 -0.09 -0.02 -0.13 -0.04 6.97 6.69 2ny9X7 HIS 19 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 2ny9X7 CYS 20 H 0.01 0.40 -0.56 -0.55 8.50 7.81 2ny9X7 CYS 20 HA -0.26 0.01 0.41 -0.75 4.58 3.99 2ny9X7 CYS 20 HB2 -0.02 0.25 -0.10 -0.04 2.97 3.05 2ny9X7 CYS 20 HB3 -0.13 -0.09 0.02 -0.04 2.97 2.73 2ny9X7 LEU 21 H -0.00 0.21 -0.52 -0.55 8.37 7.50 2ny9X7 LEU 21 HA 0.00 0.28 0.49 -0.75 4.35 4.37 2ny9X7 LEU 21 HB2 -0.01 0.21 0.22 -0.04 1.64 2.02 2ny9X7 LEU 21 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.52 2ny9X7 LEU 21 HG 0.01 0.43 0.25 -0.04 1.64 2.29 2ny9X7 LEU 21 HD13 0.00 -0.09 0.07 -0.04 0.93 0.87 2ny9X7 LEU 21 HD23 -0.02 0.11 0.13 -0.04 0.89 1.07 2ny9X7 VAL 22 H -0.04 0.34 -0.31 -0.55 8.24 7.68 2ny9X7 VAL 22 HA -0.03 0.01 0.33 -0.75 4.13 3.68 2ny9X7 VAL 22 HB -0.09 0.18 0.10 -0.04 2.12 2.26 2ny9X7 VAL 22 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2ny9X7 VAL 22 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.89 2ny9X7 LYS 23 H -0.05 0.21 -0.31 -0.55 8.42 7.72 2ny9X7 LYS 23 HA 0.01 0.02 0.44 -0.75 4.32 4.04 2ny9X7 LYS 23 HB2 0.29 0.09 0.08 -0.04 1.87 2.29 2ny9X7 LYS 23 HB3 0.20 -0.06 0.01 -0.04 1.79 1.90 2ny9X7 LYS 23 HG2 -0.08 -0.04 -0.00 -0.04 1.46 1.30 2ny9X7 LYS 23 HG3 -0.26 0.19 0.09 -0.04 1.46 1.44 2ny9X7 LYS 23 HD2 -0.34 -0.03 -0.06 -0.04 1.69 1.22 2ny9X7 LYS 23 HD3 -0.25 -0.03 -0.02 -0.04 1.68 1.34 2ny9X7 LYS 23 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2ny9X7 LYS 23 HE3 0.13 0.02 -0.03 -0.04 2.99 3.07 2ny9X7 GLY 24 H 0.11 0.47 -0.05 -0.55 8.43 8.42 2ny9X7 GLY 24 HA2 -0.10 0.10 0.27 -0.51 4.01 3.77 2ny9X7 GLY 24 HA3 -0.12 0.08 0.94 -0.51 4.01 4.40 2ny9X7 TYR 25 H 0.12 0.33 0.18 -0.55 8.29 8.38 2ny9X7 TYR 25 HA 0.11 0.47 0.96 -0.75 4.56 5.35 2ny9X7 TYR 25 HB2 -0.01 -0.07 -0.10 -0.04 3.06 2.84 2ny9X7 TYR 25 HB3 0.05 0.28 -0.03 -0.04 2.98 3.24 2ny9X7 TYR 25 HD2 0.01 0.01 -0.49 -0.04 7.15 6.64 2ny9X7 TYR 25 HE2 0.00 0.00 -0.18 -0.04 6.85 6.63 2ny9X7 ARG 26 H 0.24 0.45 0.40 -0.55 8.46 9.00 2ny9X7 ARG 26 HA 0.00 0.05 0.51 -0.75 4.34 4.15 2ny9X7 ARG 26 HB2 0.19 -0.01 0.15 -0.04 1.90 2.19 2ny9X7 ARG 26 HB3 0.11 -0.05 0.03 -0.04 1.80 1.86 2ny9X7 ARG 26 HG2 0.36 0.05 0.05 -0.04 1.67 2.09 2ny9X7 ARG 26 HG3 0.31 -0.05 0.04 -0.04 1.67 1.92 2ny9X7 ARG 26 HD2 0.16 -0.01 0.01 -0.04 3.22 3.33 2ny9X7 ARG 26 HD3 0.10 -0.04 0.04 -0.04 3.22 3.28 2ny9X7 GLY 27 H 0.16 0.39 -0.02 -0.55 8.43 8.41 2ny9X7 GLY 27 HA2 0.07 0.26 0.54 -0.51 4.01 4.36 2ny9X7 GLY 27 HA3 0.10 -0.04 0.36 -0.51 4.01 3.92 2ny9X7 GLY 28 H 0.09 0.25 0.13 -0.55 8.43 8.36 2ny9X7 GLY 28 HA2 -0.08 0.16 0.57 -0.51 4.01 4.15 2ny9X7 GLY 28 HA3 -0.05 0.04 0.05 -0.51 4.01 3.55 2ny9X7 TYR 29 H -0.43 0.78 0.24 -0.55 8.29 8.33 2ny9X7 TYR 29 HA 0.02 0.09 0.81 -0.75 4.56 4.73 2ny9X7 TYR 29 HB2 0.04 0.05 -0.03 -0.04 3.06 3.07 2ny9X7 TYR 29 HB3 0.04 0.04 -0.12 -0.04 2.98 2.89 2ny9X7 TYR 29 HD2 0.07 -0.03 -0.28 -0.04 7.15 6.87 2ny9X7 TYR 29 HE2 0.04 -0.04 -0.10 -0.04 6.85 6.71 2ny9X7 CYS 30 H 0.11 0.10 0.02 -0.55 8.50 8.18 2ny9X7 CYS 30 HA -0.05 0.23 0.47 -0.75 4.58 4.47 2ny9X7 CYS 30 HB2 -0.01 0.08 -0.16 -0.04 2.97 2.85 2ny9X7 CYS 30 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.93 2ny9X7 LYS 31 H 0.02 0.78 0.27 -0.55 8.42 8.94 2ny9X7 LYS 31 HA 0.13 0.04 0.68 -0.75 4.32 4.42 2ny9X7 LYS 31 HB2 0.43 0.05 -0.31 -0.04 1.87 2.00 2ny9X7 LYS 31 HB3 0.40 0.05 0.02 -0.04 1.79 2.21 2ny9X7 LYS 31 HG2 0.13 -0.01 0.11 -0.04 1.46 1.64 2ny9X7 LYS 31 HG3 0.17 0.02 -0.03 -0.04 1.46 1.58 2ny9X7 LYS 31 HD2 0.11 -0.02 -0.12 -0.04 1.69 1.62 2ny9X7 LYS 31 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 2ny9X7 LYS 31 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 2ny9X7 LYS 31 HE3 0.07 0.02 -0.12 -0.04 2.99 2.92 2ny9X7 ASN 32 H 0.08 0.17 0.13 -0.55 8.53 8.37 2ny9X7 ASN 32 HA 0.05 0.04 0.32 -0.75 4.76 4.42 2ny9X7 ASN 32 HB2 0.17 0.26 -0.04 -0.04 2.88 3.24 2ny9X7 ASN 32 HB3 0.07 0.02 0.21 -0.04 2.79 3.05 2ny9X7 ASN 32 HD21 0.05 -0.05 0.10 -0.04 7.03 7.09 2ny9X7 ASN 32 HD22 0.04 0.03 0.00 -0.04 7.74 7.78 2ny9X7 LYS 33 H 0.03 -0.02 -0.24 -0.55 8.42 7.63 2ny9X7 LYS 33 HA -0.01 0.01 0.27 -0.75 4.32 3.84 2ny9X7 LYS 33 HB2 -0.00 0.22 -0.07 -0.04 1.87 1.97 2ny9X7 LYS 33 HB3 -0.02 -0.05 0.29 -0.04 1.79 1.97 2ny9X7 LYS 33 HG2 0.01 -0.10 -0.11 -0.04 1.46 1.22 2ny9X7 LYS 33 HG3 0.00 0.03 -0.06 -0.04 1.46 1.39 2ny9X7 LYS 33 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 2ny9X7 LYS 33 HD3 -0.01 -0.07 0.16 -0.04 1.68 1.72 2ny9X7 LYS 33 HE2 0.00 -0.04 0.03 -0.04 2.99 2.95 2ny9X7 LYS 33 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 2ny9X7 ILE 34 H -0.07 0.05 -0.42 -0.55 8.25 7.26 2ny9X7 ILE 34 HA -0.16 -0.04 0.63 -0.75 4.18 3.85 2ny9X7 ILE 34 HB -0.48 0.11 -0.04 -0.04 1.89 1.44 2ny9X7 ILE 34 HG12 -0.06 0.00 -0.15 -0.04 1.49 1.24 2ny9X7 ILE 34 HG13 -0.03 0.20 -0.77 -0.04 1.21 0.56 2ny9X7 ILE 34 HG23 -0.25 0.02 -0.09 -0.04 0.93 0.57 2ny9X7 ILE 34 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2ny9X7 CYS 35 H -0.21 0.03 0.01 -0.55 8.50 7.78 2ny9X7 CYS 35 HA -0.18 0.06 0.29 -0.75 4.58 3.99 2ny9X7 CYS 35 HB2 -0.11 0.19 -0.09 -0.04 2.97 2.92 2ny9X7 CYS 35 HB3 -0.15 -0.10 0.10 -0.04 2.97 2.77 2ny9X7 HIS 36 H -0.28 0.64 0.22 -0.55 8.41 8.45 2ny9X7 HIS 36 HA -0.23 0.14 1.01 -0.75 4.63 4.80 2ny9X7 HIS 36 HB2 -0.72 0.08 0.23 -0.04 3.26 2.81 2ny9X7 HIS 36 HB3 -0.40 0.02 0.01 -0.04 3.20 2.80 2ny9X7 HIS 36 HD2 0.00 -0.12 0.09 -0.04 6.97 6.89 2ny9X7 HIS 36 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.58 2ny9X7 CYS 37 H -0.24 0.17 0.10 -0.55 8.50 7.98 2ny9X7 CYS 37 HA -0.27 0.12 0.61 -0.75 4.58 4.29 2ny9X7 CYS 37 HB2 -0.99 -0.03 0.07 -0.04 2.97 1.99 2ny9X7 CYS 37 HB3 -1.67 0.08 -0.02 -0.04 2.97 1.33 2ny9X7 ARG 38 H 0.02 0.67 0.18 -0.55 8.46 8.78 2ny9X7 ARG 38 HA 0.19 0.17 0.90 -0.75 4.34 4.85 2ny9X7 ARG 38 HB2 0.27 -0.02 -0.02 -0.04 1.90 2.10 2ny9X7 ARG 38 HB3 0.42 0.07 -0.18 -0.04 1.80 2.07 2ny9X7 ARG 38 HG2 0.18 -0.04 -0.53 -0.04 1.67 1.24 2ny9X7 ARG 38 HG3 0.19 -0.03 -0.27 -0.04 1.67 1.52 2ny9X7 ARG 38 HD2 0.19 0.02 -0.13 -0.04 3.22 3.27 2ny9X7 ARG 38 HD3 0.43 0.01 -0.18 -0.04 3.22 3.44 2ny9X7 ASP 39 H 0.20 0.15 0.11 -0.55 8.40 8.31 2ny9X7 ASP 39 HA 0.12 0.07 0.37 -0.75 4.63 4.43 2ny9X7 ASP 39 HB2 0.24 -0.02 0.27 -0.04 2.71 3.17 2ny9X7 ASP 39 HB3 0.27 0.08 0.14 -0.04 2.70 3.14 2ny9X7 LYS 40 H 0.09 0.05 0.07 -0.55 8.42 8.07 2ny9X7 LYS 40 HA -0.52 0.32 0.66 -0.75 4.32 4.02 2ny9X7 LYS 40 HB2 -0.21 -0.02 -0.03 -0.04 1.87 1.56 2ny9X7 LYS 40 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 2ny9X7 LYS 40 HG2 -0.12 -0.04 -0.06 -0.04 1.46 1.20 2ny9X7 LYS 40 HG3 -0.16 0.03 -0.29 -0.04 1.46 1.00 2ny9X7 LYS 40 HD2 -0.60 0.20 0.06 -0.04 1.69 1.30 2ny9X7 LYS 40 HD3 -1.24 -0.06 -0.13 -0.04 1.68 0.21 2ny9X7 LYS 40 HE2 -0.10 -0.05 -0.05 -0.04 2.99 2.74 2ny9X7 LYS 40 HE3 -0.13 -0.05 -0.04 -0.04 2.99 2.73 2ny9X7 PHE 41 H 0.06 0.77 0.28 -0.55 8.34 8.89 2ny9X7 PHE 41 HA -0.08 0.12 0.51 -0.75 4.62 4.42 2ny9X7 PHE 41 HB2 -0.10 0.11 0.10 -0.04 3.15 3.22 2ny9X7 PHE 41 HB3 -0.06 -0.03 0.07 -0.04 3.06 2.99 2ny9X7 PHE 41 HD2 -0.05 0.07 -0.11 -0.04 7.28 7.15 2ny9X7 PHE 41 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.26 2ny9X7 PHE 41 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.21