============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 9 1.000 5.963 9.846 -0.360 -99.200 -91.000 HIS 19 0.900 5.263 -7.204 7.297 -99.200 -91.000 TYR 25 0.840 -3.385 -11.780 5.273 -99.200 -91.000 TYR 29 0.840 -8.718 -4.308 -1.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny8X6 ALA 1 HA -0.50 -0.01 0.12 -0.75 4.34 3.20 2ny8X6 ALA 1 HB3 -0.64 -0.05 -0.02 -0.04 1.41 0.66 2ny8X6 THR 2 H -0.21 0.37 0.12 -0.55 8.28 8.01 2ny8X6 THR 2 HA -0.07 -0.10 0.41 -0.75 4.39 3.87 2ny8X6 THR 2 HB -0.08 0.44 0.16 -0.04 4.32 4.81 2ny8X6 THR 2 HG23 -0.05 -0.05 -0.12 -0.04 1.22 0.97 2ny8X6 CYS 3 H -0.03 -0.02 0.01 -0.55 8.50 7.91 2ny8X6 CYS 3 HA -0.00 -0.11 0.37 -0.75 4.58 4.08 2ny8X6 CYS 3 HB2 -0.02 0.44 0.18 -0.04 2.97 3.53 2ny8X6 CYS 3 HB3 0.00 -0.05 0.08 -0.04 2.97 2.96 2ny8X6 ASP 4 H 0.02 0.00 0.14 -0.55 8.40 8.01 2ny8X6 ASP 4 HA 0.03 0.07 0.45 -0.75 4.63 4.43 2ny8X6 ASP 4 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 2ny8X6 ASP 4 HB3 0.02 -0.00 0.14 -0.04 2.70 2.82 2ny8X6 LEU 5 H 0.05 -0.20 0.25 -0.55 8.37 7.92 2ny8X6 LEU 5 HA 0.04 0.24 0.82 -0.75 4.35 4.69 2ny8X6 LEU 5 HB2 0.07 0.08 0.03 -0.04 1.64 1.78 2ny8X6 LEU 5 HB3 0.07 0.19 -0.16 -0.04 1.64 1.71 2ny8X6 LEU 5 HG 0.10 -0.06 -0.27 -0.04 1.64 1.37 2ny8X6 LEU 5 HD13 0.23 -0.04 -0.06 -0.04 0.93 1.03 2ny8X6 LEU 5 HD23 0.16 -0.11 0.02 -0.04 0.89 0.93 2ny8X6 ALA 6 H 0.05 -0.23 0.16 -0.55 8.40 7.83 2ny8X6 ALA 6 HA 0.03 -0.10 0.42 -0.75 4.34 3.93 2ny8X6 ALA 6 HB3 0.02 0.11 0.04 -0.04 1.41 1.54 2ny8X6 SER 7 H 0.01 0.06 0.12 -0.55 8.46 8.11 2ny8X6 SER 7 HA -0.01 0.02 0.34 -0.75 4.49 4.09 2ny8X6 SER 7 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.75 2ny8X6 SER 7 HB3 0.00 0.26 0.22 -0.04 3.93 4.38 2ny8X6 GLY 8 H 0.00 -0.07 -0.16 -0.55 8.43 7.66 2ny8X6 GLY 8 HA2 -0.13 0.22 0.48 -0.51 4.01 4.06 2ny8X6 GLY 8 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 2ny8X6 PHE 9 H 0.29 0.23 0.07 -0.55 8.34 8.38 2ny8X6 PHE 9 HA -0.00 0.19 0.51 -0.75 4.62 4.57 2ny8X6 PHE 9 HB2 -0.00 0.06 -0.00 -0.04 3.15 3.17 2ny8X6 PHE 9 HB3 -0.00 -0.07 0.06 -0.04 3.06 3.01 2ny8X6 PHE 9 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.22 2ny8X6 PHE 9 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.36 2ny8X6 PHE 9 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 2ny8X6 GLY 10 H 0.14 0.01 -0.18 -0.55 8.43 7.86 2ny8X6 GLY 10 HA2 0.06 -0.06 0.34 -0.51 4.01 3.84 2ny8X6 GLY 10 HA3 0.05 0.18 0.53 -0.51 4.01 4.26 2ny8X6 VAL 11 H 0.06 0.38 0.20 -0.55 8.24 8.33 2ny8X6 VAL 11 HA 0.03 0.17 0.71 -0.75 4.13 4.28 2ny8X6 VAL 11 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 2ny8X6 VAL 11 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 2ny8X6 VAL 11 HG23 0.02 0.00 0.07 -0.04 0.95 0.99 2ny8X6 GLY 12 H 0.11 0.01 -0.94 -0.55 8.43 7.07 2ny8X6 GLY 12 HA2 0.06 0.09 0.43 -0.51 4.01 4.07 2ny8X6 GLY 12 HA3 0.12 0.01 0.20 -0.51 4.01 3.83 2ny8X6 SER 13 H -0.01 0.29 0.07 -0.55 8.46 8.26 2ny8X6 SER 13 HA -0.08 0.03 0.42 -0.75 4.49 4.10 2ny8X6 SER 13 HB2 -0.04 0.09 -0.18 -0.04 3.95 3.78 2ny8X6 SER 13 HB3 -0.02 0.06 -0.09 -0.04 3.93 3.84 2ny8X6 SER 14 H -0.06 0.20 0.06 -0.55 8.46 8.11 2ny8X6 SER 14 HA -0.03 0.09 0.46 -0.75 4.49 4.26 2ny8X6 SER 14 HB2 -0.05 0.05 0.02 -0.04 3.95 3.93 2ny8X6 SER 14 HB3 -0.04 0.02 0.11 -0.04 3.93 3.99 2ny8X6 LEU 15 H -0.04 0.16 -0.08 -0.55 8.37 7.86 2ny8X6 LEU 15 HA -0.03 -0.03 0.37 -0.75 4.35 3.91 2ny8X6 LEU 15 HB2 -0.10 -0.05 -0.04 -0.04 1.64 1.40 2ny8X6 LEU 15 HB3 -0.10 0.22 0.09 -0.04 1.64 1.81 2ny8X6 LEU 15 HG -0.07 -0.13 -0.20 -0.04 1.64 1.20 2ny8X6 LEU 15 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 2ny8X6 LEU 15 HD23 -0.16 0.03 -0.11 -0.04 0.89 0.60 2ny8X6 CYS 16 H 0.01 -0.05 -0.04 -0.55 8.50 7.87 2ny8X6 CYS 16 HA 0.01 0.28 0.59 -0.75 4.58 4.70 2ny8X6 CYS 16 HB2 -0.03 0.15 -0.20 -0.04 2.97 2.85 2ny8X6 CYS 16 HB3 -0.03 -0.26 0.10 -0.04 2.97 2.73 2ny8X6 ALA 17 H -0.02 0.21 0.08 -0.55 8.40 8.13 2ny8X6 ALA 17 HA -0.02 0.16 0.20 -0.75 4.34 3.92 2ny8X6 ALA 17 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2ny8X6 ALA 18 H 0.01 0.02 -0.13 -0.55 8.40 7.75 2ny8X6 ALA 18 HA 0.03 0.16 0.38 -0.75 4.34 4.16 2ny8X6 ALA 18 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 2ny8X6 HIS 19 H 0.08 -0.10 -0.41 -0.55 8.41 7.44 2ny8X6 HIS 19 HA -0.03 0.10 0.38 -0.75 4.63 4.33 2ny8X6 HIS 19 HB2 -0.04 -0.12 -0.06 -0.04 3.26 2.99 2ny8X6 HIS 19 HB3 -0.07 0.17 -0.05 -0.04 3.20 3.21 2ny8X6 HIS 19 HD2 -0.03 -0.03 0.06 -0.04 6.97 6.92 2ny8X6 HIS 19 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.64 2ny8X6 CYS 20 H -0.02 0.47 -0.24 -0.55 8.50 8.16 2ny8X6 CYS 20 HA -0.33 0.05 0.32 -0.75 4.58 3.87 2ny8X6 CYS 20 HB2 -0.07 0.10 -0.01 -0.04 2.97 2.96 2ny8X6 CYS 20 HB3 -0.29 -0.04 -0.08 -0.04 2.97 2.51 2ny8X6 ILE 21 H 0.02 0.31 -0.45 -0.55 8.25 7.58 2ny8X6 ILE 21 HA 0.09 0.47 0.37 -0.75 4.18 4.35 2ny8X6 ILE 21 HB 0.04 0.15 0.14 -0.04 1.89 2.18 2ny8X6 ILE 21 HG12 0.05 0.19 -0.21 -0.04 1.49 1.48 2ny8X6 ILE 21 HG13 0.04 0.21 0.02 -0.04 1.21 1.44 2ny8X6 ILE 21 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.87 2ny8X6 ILE 21 HD13 0.03 -0.06 0.01 -0.04 0.88 0.82 2ny8X6 ALA 22 H 0.04 0.30 -0.32 -0.55 8.40 7.88 2ny8X6 ALA 22 HA 0.04 0.04 0.43 -0.75 4.34 4.09 2ny8X6 ALA 22 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 2ny8X6 ARG 23 H -0.03 0.27 -0.39 -0.55 8.46 7.75 2ny8X6 ARG 23 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2ny8X6 ARG 23 HB2 -0.24 -0.01 0.06 -0.04 1.90 1.67 2ny8X6 ARG 23 HB3 -0.27 0.05 0.09 -0.04 1.80 1.63 2ny8X6 ARG 23 HG2 -0.21 -0.05 0.03 -0.04 1.67 1.40 2ny8X6 ARG 23 HG3 0.03 0.02 0.14 -0.04 1.67 1.82 2ny8X6 ARG 23 HD2 -0.20 -0.02 -0.02 -0.04 3.22 2.94 2ny8X6 ARG 23 HD3 -0.07 -0.03 0.00 -0.04 3.22 3.08 2ny8X6 ARG 24 H 0.08 0.28 -1.13 -0.55 8.46 7.14 2ny8X6 ARG 24 HA 0.07 0.06 0.25 -0.75 4.34 3.96 2ny8X6 ARG 24 HB2 0.09 0.22 0.09 -0.04 1.90 2.27 2ny8X6 ARG 24 HB3 0.02 -0.11 0.22 -0.04 1.80 1.90 2ny8X6 ARG 24 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2ny8X6 ARG 24 HG3 0.05 0.05 -0.19 -0.04 1.67 1.54 2ny8X6 ARG 24 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 2ny8X6 ARG 24 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2ny8X6 TYR 25 H 0.23 0.40 -0.08 -0.55 8.29 8.29 2ny8X6 TYR 25 HA -0.00 0.01 0.87 -0.75 4.56 4.68 2ny8X6 TYR 25 HB2 -0.02 0.06 -0.43 -0.04 3.06 2.63 2ny8X6 TYR 25 HB3 -0.01 -0.04 -0.28 -0.04 2.98 2.61 2ny8X6 TYR 25 HD2 -0.02 -0.01 -0.65 -0.04 7.15 6.42 2ny8X6 TYR 25 HE2 -0.03 0.08 -0.09 -0.04 6.85 6.77 2ny8X6 ARG 26 H 0.04 0.30 0.40 -0.55 8.46 8.65 2ny8X6 ARG 26 HA 0.04 0.07 0.45 -0.75 4.34 4.15 2ny8X6 ARG 26 HB2 0.05 0.10 0.15 -0.04 1.90 2.15 2ny8X6 ARG 26 HB3 0.03 -0.04 0.04 -0.04 1.80 1.80 2ny8X6 ARG 26 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 2ny8X6 ARG 26 HG3 -0.01 -0.13 0.11 -0.04 1.67 1.60 2ny8X6 ARG 26 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 2ny8X6 ARG 26 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2ny8X6 GLY 27 H 0.12 0.30 -0.04 -0.55 8.43 8.26 2ny8X6 GLY 27 HA2 0.06 0.15 0.19 -0.51 4.01 3.89 2ny8X6 GLY 27 HA3 0.06 0.05 0.43 -0.51 4.01 4.04 2ny8X6 GLY 28 H 0.04 0.22 0.07 -0.55 8.43 8.22 2ny8X6 GLY 28 HA2 -0.02 0.25 0.71 -0.51 4.01 4.44 2ny8X6 GLY 28 HA3 -0.04 -0.04 0.05 -0.51 4.01 3.47 2ny8X6 TYR 29 H -0.17 0.73 0.18 -0.55 8.29 8.48 2ny8X6 TYR 29 HA 0.01 0.13 0.84 -0.75 4.56 4.78 2ny8X6 TYR 29 HB2 0.01 0.02 0.01 -0.04 3.06 3.06 2ny8X6 TYR 29 HB3 0.01 0.03 0.00 -0.04 2.98 2.98 2ny8X6 TYR 29 HD2 0.01 -0.03 -0.33 -0.04 7.15 6.77 2ny8X6 TYR 29 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 2ny8X6 CYS 30 H 0.13 0.24 0.18 -0.55 8.50 8.50 2ny8X6 CYS 30 HA -0.02 -0.08 0.90 -0.75 4.58 4.63 2ny8X6 CYS 30 HB2 0.05 0.08 0.23 -0.04 2.97 3.29 2ny8X6 CYS 30 HB3 0.02 -0.02 0.03 -0.04 2.97 2.97 2ny8X6 ASN 31 H 0.05 0.08 0.12 -0.55 8.53 8.24 2ny8X6 ASN 31 HA 0.16 0.21 0.48 -0.75 4.76 4.86 2ny8X6 ASN 31 HB2 0.07 -0.05 0.13 -0.04 2.88 2.99 2ny8X6 ASN 31 HB3 0.08 0.08 0.25 -0.04 2.79 3.16 2ny8X6 ASN 31 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 2ny8X6 ASN 31 HD22 0.27 0.07 -0.00 -0.04 7.74 8.04 2ny8X6 SER 32 H 0.06 0.20 -1.24 -0.55 8.46 6.93 2ny8X6 SER 32 HA 0.03 0.06 0.33 -0.75 4.49 4.16 2ny8X6 SER 32 HB2 0.03 -0.01 -0.12 -0.04 3.95 3.82 2ny8X6 SER 32 HB3 0.03 0.21 0.19 -0.04 3.93 4.31 2ny8X6 LYS 33 H 0.03 0.55 -0.87 -0.55 8.42 7.58 2ny8X6 LYS 33 HA 0.01 0.19 0.43 -0.75 4.32 4.20 2ny8X6 LYS 33 HB2 0.02 0.02 0.09 -0.04 1.87 1.95 2ny8X6 LYS 33 HB3 0.01 0.03 0.16 -0.04 1.79 1.94 2ny8X6 LYS 33 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 2ny8X6 LYS 33 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 2ny8X6 LYS 33 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 2ny8X6 LYS 33 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 2ny8X6 LYS 33 HE2 0.00 0.01 0.07 -0.04 2.99 3.03 2ny8X6 LYS 33 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2ny8X6 ALA 34 H 0.01 0.23 -1.19 -0.55 8.40 6.89 2ny8X6 ALA 34 HA -0.02 -0.08 0.12 -0.75 4.34 3.61 2ny8X6 ALA 34 HB3 -0.03 0.12 -0.02 -0.04 1.41 1.44 2ny8X6 VAL 35 H -0.01 -0.19 -0.61 -0.55 8.24 6.88 2ny8X6 VAL 35 HA -0.04 0.26 0.42 -0.75 4.13 4.02 2ny8X6 VAL 35 HB -0.04 -0.27 0.04 -0.04 2.12 1.80 2ny8X6 VAL 35 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 2ny8X6 VAL 35 HG23 0.00 0.04 -0.10 -0.04 0.95 0.86 2ny8X6 CYS 36 H -0.06 -0.25 -0.05 -0.55 8.50 7.59 2ny8X6 CYS 36 HA -0.11 -0.02 -0.09 -0.75 4.58 3.61 2ny8X6 CYS 36 HB2 -0.06 -0.05 -0.28 -0.04 2.97 2.54 2ny8X6 CYS 36 HB3 -0.07 0.34 -0.19 -0.04 2.97 3.01 2ny8X6 VAL 37 H -0.46 0.35 0.12 -0.55 8.24 7.71 2ny8X6 VAL 37 HA -0.21 0.14 0.60 -0.75 4.13 3.91 2ny8X6 VAL 37 HB -1.38 -0.05 0.13 -0.04 2.12 0.78 2ny8X6 VAL 37 HG13 -0.09 0.06 -0.08 -0.04 0.97 0.82 2ny8X6 VAL 37 HG23 -0.16 -0.02 -0.08 -0.04 0.95 0.65 2ny8X6 CYS 38 H -0.12 0.19 0.21 -0.55 8.50 8.24 2ny8X6 CYS 38 HA -0.00 0.09 0.91 -0.75 4.58 4.82 2ny8X6 CYS 38 HB2 -0.12 -0.01 0.06 -0.04 2.97 2.87 2ny8X6 CYS 38 HB3 0.02 0.06 0.02 -0.04 2.97 3.04 2ny8X6 ARG 39 H 0.19 0.51 0.23 -0.55 8.46 8.84 2ny8X6 ARG 39 HA 0.12 0.14 0.79 -0.75 4.34 4.63 2ny8X6 ARG 39 HB2 0.07 0.10 -0.00 -0.04 1.90 2.02 2ny8X6 ARG 39 HB3 0.17 0.06 -0.15 -0.04 1.80 1.84 2ny8X6 ARG 39 HG2 0.18 -0.06 -0.06 -0.04 1.67 1.69 2ny8X6 ARG 39 HG3 0.10 -0.03 -0.01 -0.04 1.67 1.68 2ny8X6 ARG 39 HD2 0.10 0.05 -0.07 -0.04 3.22 3.27 2ny8X6 ARG 39 HD3 0.35 0.00 -0.09 -0.04 3.22 3.44 2ny8X6 ASN 40 H -0.31 0.18 0.06 -0.55 8.53 7.91 2ny8X6 ASN 40 HA -0.23 -0.13 0.76 -0.75 4.76 4.41 2ny8X6 ASN 40 HB2 -0.44 0.30 0.19 -0.04 2.88 2.88 2ny8X6 ASN 40 HB3 -1.78 0.03 0.00 -0.04 2.79 1.00 2ny8X6 ASN 40 HD21 -0.84 0.01 0.02 -0.04 7.03 6.18 2ny8X6 ASN 40 HD22 -0.23 -0.00 0.04 -0.04 7.74 7.50