============================================================================= 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 -3.167 18.980 1.982 -99.200 -91.000 HIS 19 0.900 -1.460 0.214 -3.974 -99.200 -91.000 TYR 25 0.840 6.181 -5.873 -0.656 -99.200 -91.000 TYR 29 0.840 9.643 3.492 0.469 -99.200 -91.000 HIS 36 0.900 9.222 3.023 -5.465 -99.200 -91.000 PHE 41 1.000 3.480 -10.123 4.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny9X5 ALA 1 HA -0.02 -0.00 0.15 -0.75 4.34 3.71 2ny9X5 ALA 1 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.30 2ny9X5 THR 2 H -0.01 0.14 0.03 -0.55 8.28 7.89 2ny9X5 THR 2 HA 0.01 0.06 0.52 -0.75 4.39 4.22 2ny9X5 THR 2 HB 0.10 -0.09 -0.07 -0.04 4.32 4.22 2ny9X5 THR 2 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.07 2ny9X5 CYS 3 H 0.01 0.15 0.10 -0.55 8.50 8.21 2ny9X5 CYS 3 HA -0.00 -0.09 0.27 -0.75 4.58 4.00 2ny9X5 CYS 3 HB2 -0.02 0.40 0.21 -0.04 2.97 3.52 2ny9X5 CYS 3 HB3 -0.02 -0.18 0.10 -0.04 2.97 2.83 2ny9X5 ASP 4 H -0.02 0.12 0.14 -0.55 8.40 8.10 2ny9X5 ASP 4 HA -0.02 -0.00 0.28 -0.75 4.63 4.13 2ny9X5 ASP 4 HB2 -0.01 0.09 -0.18 -0.04 2.71 2.57 2ny9X5 ASP 4 HB3 -0.02 0.22 -0.18 -0.04 2.70 2.68 2ny9X5 LEU 5 H -0.02 -0.07 -0.44 -0.55 8.37 7.29 2ny9X5 LEU 5 HA -0.04 -0.11 0.20 -0.75 4.35 3.65 2ny9X5 LEU 5 HB2 -0.02 -0.08 -0.11 -0.04 1.64 1.38 2ny9X5 LEU 5 HB3 -0.03 0.24 0.02 -0.04 1.64 1.83 2ny9X5 LEU 5 HG -0.06 0.04 0.17 -0.04 1.64 1.75 2ny9X5 LEU 5 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 2ny9X5 LEU 5 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2ny9X5 ALA 6 H -0.03 0.26 -0.45 -0.55 8.40 7.63 2ny9X5 ALA 6 HA -0.04 0.06 0.61 -0.75 4.34 4.21 2ny9X5 ALA 6 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 2ny9X5 SER 7 H -0.03 0.04 -0.12 -0.55 8.46 7.80 2ny9X5 SER 7 HA -0.00 0.23 0.69 -0.75 4.49 4.66 2ny9X5 SER 7 HB2 0.00 -0.24 0.19 -0.04 3.95 3.86 2ny9X5 SER 7 HB3 0.01 0.14 0.28 -0.04 3.93 4.32 2ny9X5 GLY 8 H -0.03 0.18 -0.07 -0.55 8.43 7.97 2ny9X5 GLY 8 HA2 0.03 0.08 0.27 -0.51 4.01 3.87 2ny9X5 GLY 8 HA3 0.10 0.11 0.51 -0.51 4.01 4.21 2ny9X5 PHE 9 H 0.30 0.21 0.13 -0.55 8.34 8.43 2ny9X5 PHE 9 HA 0.01 0.15 0.90 -0.75 4.62 4.92 2ny9X5 PHE 9 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 2ny9X5 PHE 9 HB3 0.01 0.03 0.00 -0.04 3.06 3.06 2ny9X5 PHE 9 HD2 0.00 -0.05 -0.02 -0.04 7.28 7.17 2ny9X5 PHE 9 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2ny9X5 PHE 9 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2ny9X5 GLY 10 H 0.04 0.23 0.12 -0.55 8.43 8.28 2ny9X5 GLY 10 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 2ny9X5 GLY 10 HA3 0.07 0.11 0.47 -0.51 4.01 4.16 2ny9X5 VAL 11 H 0.01 0.12 -0.48 -0.55 8.24 7.35 2ny9X5 VAL 11 HA 0.01 -0.04 0.19 -0.75 4.13 3.53 2ny9X5 VAL 11 HB 0.03 0.29 -0.18 -0.04 2.12 2.21 2ny9X5 VAL 11 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 2ny9X5 VAL 11 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 2ny9X5 GLY 12 H 0.05 0.48 -1.00 -0.55 8.43 7.42 2ny9X5 GLY 12 HA2 0.05 0.03 0.41 -0.51 4.01 4.00 2ny9X5 GLY 12 HA3 0.05 0.17 0.54 -0.51 4.01 4.26 2ny9X5 SER 13 H 0.05 0.27 0.18 -0.55 8.46 8.41 2ny9X5 SER 13 HA 0.05 -0.00 0.36 -0.75 4.49 4.14 2ny9X5 SER 13 HB2 0.07 0.08 0.15 -0.04 3.95 4.22 2ny9X5 SER 13 HB3 0.11 0.05 0.29 -0.04 3.93 4.34 2ny9X5 SER 14 H 0.05 0.05 -0.54 -0.55 8.46 7.47 2ny9X5 SER 14 HA 0.05 0.11 0.42 -0.75 4.49 4.31 2ny9X5 SER 14 HB2 0.04 0.01 0.10 -0.04 3.95 4.05 2ny9X5 SER 14 HB3 0.04 0.03 0.06 -0.04 3.93 4.01 2ny9X5 LEU 15 H 0.04 0.47 -0.12 -0.55 8.37 8.21 2ny9X5 LEU 15 HA 0.03 0.06 0.43 -0.75 4.35 4.12 2ny9X5 LEU 15 HB2 0.02 -0.01 0.13 -0.04 1.64 1.75 2ny9X5 LEU 15 HB3 0.03 0.30 0.23 -0.04 1.64 2.17 2ny9X5 LEU 15 HG 0.04 -0.05 -0.33 -0.04 1.64 1.27 2ny9X5 LEU 15 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2ny9X5 LEU 15 HD23 0.01 0.03 0.03 -0.04 0.89 0.91 2ny9X5 CYS 16 H 0.04 0.18 -0.28 -0.55 8.50 7.89 2ny9X5 CYS 16 HA 0.09 0.06 0.29 -0.75 4.58 4.27 2ny9X5 CYS 16 HB2 0.01 -0.04 -0.05 -0.04 2.97 2.84 2ny9X5 CYS 16 HB3 0.01 0.16 -0.04 -0.04 2.97 3.07 2ny9X5 ALA 17 H 0.04 0.57 -0.29 -0.55 8.40 8.18 2ny9X5 ALA 17 HA 0.02 -0.05 0.25 -0.75 4.34 3.81 2ny9X5 ALA 17 HB3 0.06 0.02 0.17 -0.04 1.41 1.61 2ny9X5 ALA 18 H 0.05 0.51 -0.12 -0.55 8.40 8.30 2ny9X5 ALA 18 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2ny9X5 ALA 18 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2ny9X5 HIS 19 H 0.12 0.50 -0.34 -0.55 8.41 8.15 2ny9X5 HIS 19 HA -0.01 0.01 0.36 -0.75 4.63 4.24 2ny9X5 HIS 19 HB2 -0.02 0.06 0.07 -0.04 3.26 3.33 2ny9X5 HIS 19 HB3 -0.05 0.18 0.13 -0.04 3.20 3.42 2ny9X5 HIS 19 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.93 2ny9X5 HIS 19 HE1 -0.05 0.00 0.00 -0.04 7.75 7.66 2ny9X5 CYS 20 H 0.03 0.50 -0.38 -0.55 8.50 8.10 2ny9X5 CYS 20 HA -0.10 0.01 0.44 -0.75 4.58 4.17 2ny9X5 CYS 20 HB2 -0.03 0.17 -0.07 -0.04 2.97 2.99 2ny9X5 CYS 20 HB3 -0.11 -0.07 -0.05 -0.04 2.97 2.69 2ny9X5 LEU 21 H 0.08 0.47 -0.19 -0.55 8.37 8.19 2ny9X5 LEU 21 HA 0.14 0.15 0.48 -0.75 4.35 4.36 2ny9X5 LEU 21 HB2 0.09 0.10 0.21 -0.04 1.64 2.00 2ny9X5 LEU 21 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 2ny9X5 LEU 21 HG 0.18 0.06 0.09 -0.04 1.64 1.92 2ny9X5 LEU 21 HD13 0.10 0.11 -0.15 -0.04 0.93 0.95 2ny9X5 LEU 21 HD23 0.08 -0.04 0.01 -0.04 0.89 0.90 2ny9X5 VAL 22 H 0.09 0.38 -0.38 -0.55 8.24 7.79 2ny9X5 VAL 22 HA 0.07 0.01 0.36 -0.75 4.13 3.81 2ny9X5 VAL 22 HB 0.11 0.22 0.13 -0.04 2.12 2.53 2ny9X5 VAL 22 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 2ny9X5 VAL 22 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 2ny9X5 LYS 23 H 0.09 0.23 -0.27 -0.55 8.42 7.91 2ny9X5 LYS 23 HA 0.06 0.02 0.48 -0.75 4.32 4.12 2ny9X5 LYS 23 HB2 0.15 0.08 0.13 -0.04 1.87 2.19 2ny9X5 LYS 23 HB3 0.12 -0.07 0.02 -0.04 1.79 1.82 2ny9X5 LYS 23 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 2ny9X5 LYS 23 HG3 0.05 0.20 0.11 -0.04 1.46 1.78 2ny9X5 LYS 23 HD2 -0.17 -0.02 -0.00 -0.04 1.69 1.46 2ny9X5 LYS 23 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 2ny9X5 LYS 23 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2ny9X5 LYS 23 HE3 -0.23 0.03 -0.05 -0.04 2.99 2.71 2ny9X5 GLY 24 H 0.07 0.53 -0.01 -0.55 8.43 8.47 2ny9X5 GLY 24 HA2 -0.21 0.12 0.25 -0.51 4.01 3.66 2ny9X5 GLY 24 HA3 -0.33 0.08 0.91 -0.51 4.01 4.16 2ny9X5 TYR 25 H -0.03 0.31 0.12 -0.55 8.29 8.13 2ny9X5 TYR 25 HA -0.48 0.12 0.98 -0.75 4.56 4.43 2ny9X5 TYR 25 HB2 -0.11 -0.05 -0.14 -0.04 3.06 2.72 2ny9X5 TYR 25 HB3 -0.09 0.16 0.00 -0.04 2.98 3.01 2ny9X5 TYR 25 HD2 -0.13 0.00 -0.59 -0.04 7.15 6.40 2ny9X5 TYR 25 HE2 -0.09 -0.00 -0.20 -0.04 6.85 6.51 2ny9X5 ARG 26 H 0.12 0.93 0.42 -0.55 8.46 9.37 2ny9X5 ARG 26 HA 0.27 0.05 0.56 -0.75 4.34 4.47 2ny9X5 ARG 26 HB2 0.14 0.05 0.19 -0.04 1.90 2.25 2ny9X5 ARG 26 HB3 0.14 -0.08 0.09 -0.04 1.80 1.91 2ny9X5 ARG 26 HG2 0.39 0.01 -0.03 -0.04 1.67 2.00 2ny9X5 ARG 26 HG3 0.17 -0.04 0.02 -0.04 1.67 1.78 2ny9X5 ARG 26 HD2 0.15 -0.01 -0.04 -0.04 3.22 3.28 2ny9X5 ARG 26 HD3 0.11 -0.05 0.01 -0.04 3.22 3.25 2ny9X5 GLY 27 H 0.15 0.39 0.13 -0.55 8.43 8.55 2ny9X5 GLY 27 HA2 0.08 0.13 0.56 -0.51 4.01 4.27 2ny9X5 GLY 27 HA3 0.10 -0.01 0.31 -0.51 4.01 3.90 2ny9X5 GLY 28 H 0.08 0.25 0.21 -0.55 8.43 8.41 2ny9X5 GLY 28 HA2 -0.12 0.07 0.61 -0.51 4.01 4.06 2ny9X5 GLY 28 HA3 -0.10 0.10 0.12 -0.51 4.01 3.62 2ny9X5 TYR 29 H -0.42 1.09 0.22 -0.55 8.29 8.63 2ny9X5 TYR 29 HA 0.00 -0.01 0.72 -0.75 4.56 4.52 2ny9X5 TYR 29 HB2 0.02 0.02 -0.02 -0.04 3.06 3.04 2ny9X5 TYR 29 HB3 0.01 0.05 -0.13 -0.04 2.98 2.87 2ny9X5 TYR 29 HD2 0.03 -0.02 -0.30 -0.04 7.15 6.81 2ny9X5 TYR 29 HE2 -0.00 -0.02 -0.14 -0.04 6.85 6.64 2ny9X5 CYS 30 H 0.08 0.05 0.13 -0.55 8.50 8.21 2ny9X5 CYS 30 HA -0.09 0.22 0.69 -0.75 4.58 4.65 2ny9X5 CYS 30 HB2 -0.01 -0.02 -0.07 -0.04 2.97 2.83 2ny9X5 CYS 30 HB3 0.02 -0.04 -0.02 -0.04 2.97 2.89 2ny9X5 LYS 31 H -0.05 0.78 0.21 -0.55 8.42 8.81 2ny9X5 LYS 31 HA 0.10 0.01 0.63 -0.75 4.32 4.31 2ny9X5 LYS 31 HB2 0.35 0.06 -0.32 -0.04 1.87 1.93 2ny9X5 LYS 31 HB3 0.43 0.04 0.03 -0.04 1.79 2.25 2ny9X5 LYS 31 HG2 0.14 0.02 -0.03 -0.04 1.46 1.56 2ny9X5 LYS 31 HG3 0.12 -0.03 -0.02 -0.04 1.46 1.49 2ny9X5 LYS 31 HD2 0.08 -0.08 0.16 -0.04 1.69 1.82 2ny9X5 LYS 31 HD3 0.10 0.05 0.04 -0.04 1.68 1.83 2ny9X5 LYS 31 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2ny9X5 LYS 31 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 2ny9X5 ASN 32 H 0.06 0.16 0.13 -0.55 8.53 8.33 2ny9X5 ASN 32 HA 0.03 0.06 0.35 -0.75 4.76 4.44 2ny9X5 ASN 32 HB2 0.15 0.23 0.10 -0.04 2.88 3.32 2ny9X5 ASN 32 HB3 0.05 0.03 0.24 -0.04 2.79 3.07 2ny9X5 ASN 32 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 2ny9X5 ASN 32 HD22 0.04 0.02 0.01 -0.04 7.74 7.76 2ny9X5 LYS 33 H -0.00 0.01 -0.21 -0.55 8.42 7.67 2ny9X5 LYS 33 HA -0.03 -0.12 0.26 -0.75 4.32 3.68 2ny9X5 LYS 33 HB2 -0.03 0.28 0.15 -0.04 1.87 2.23 2ny9X5 LYS 33 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.80 2ny9X5 LYS 33 HG2 -0.01 -0.09 -0.50 -0.04 1.46 0.81 2ny9X5 LYS 33 HG3 -0.01 0.08 -0.10 -0.04 1.46 1.39 2ny9X5 LYS 33 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.68 2ny9X5 LYS 33 HD3 -0.01 -0.13 0.04 -0.04 1.68 1.53 2ny9X5 LYS 33 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2ny9X5 LYS 33 HE3 0.00 -0.10 -0.05 -0.04 2.99 2.81 2ny9X5 ILE 34 H -0.13 0.33 -1.10 -0.55 8.25 6.80 2ny9X5 ILE 34 HA -0.20 0.12 0.63 -0.75 4.18 3.97 2ny9X5 ILE 34 HB -0.79 0.08 0.07 -0.04 1.89 1.21 2ny9X5 ILE 34 HG12 -0.12 -0.00 -0.04 -0.04 1.49 1.29 2ny9X5 ILE 34 HG13 -0.10 0.21 0.05 -0.04 1.21 1.33 2ny9X5 ILE 34 HG23 -0.36 0.00 -0.19 -0.04 0.93 0.33 2ny9X5 ILE 34 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 2ny9X5 CYS 35 H -0.26 0.23 0.05 -0.55 8.50 7.97 2ny9X5 CYS 35 HA -0.23 -0.03 0.33 -0.75 4.58 3.89 2ny9X5 CYS 35 HB2 -0.17 0.01 0.01 -0.04 2.97 2.78 2ny9X5 CYS 35 HB3 -0.44 0.04 0.13 -0.04 2.97 2.67 2ny9X5 HIS 36 H -0.39 0.43 0.32 -0.55 8.41 8.22 2ny9X5 HIS 36 HA -0.34 0.01 0.50 -0.75 4.63 4.05 2ny9X5 HIS 36 HB2 -0.79 0.12 0.21 -0.04 3.26 2.77 2ny9X5 HIS 36 HB3 -0.50 0.01 -0.00 -0.04 3.20 2.67 2ny9X5 HIS 36 HD2 -0.15 -0.00 -0.03 -0.04 6.97 6.74 2ny9X5 HIS 36 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.72 2ny9X5 CYS 37 H -0.37 0.14 0.21 -0.55 8.50 7.94 2ny9X5 CYS 37 HA -0.39 0.10 0.88 -0.75 4.58 4.42 2ny9X5 CYS 37 HB2 -1.36 -0.04 0.06 -0.04 2.97 1.59 2ny9X5 CYS 37 HB3 -1.53 0.07 0.02 -0.04 2.97 1.50 2ny9X5 ARG 38 H -0.06 0.65 0.16 -0.55 8.46 8.66 2ny9X5 ARG 38 HA 0.12 0.13 0.86 -0.75 4.34 4.69 2ny9X5 ARG 38 HB2 0.17 -0.01 -0.04 -0.04 1.90 1.98 2ny9X5 ARG 38 HB3 0.34 0.04 -0.22 -0.04 1.80 1.91 2ny9X5 ARG 38 HG2 0.16 -0.03 -0.40 -0.04 1.67 1.36 2ny9X5 ARG 38 HG3 0.14 0.01 -0.18 -0.04 1.67 1.61 2ny9X5 ARG 38 HD2 0.14 0.02 -0.13 -0.04 3.22 3.21 2ny9X5 ARG 38 HD3 0.38 0.01 -0.18 -0.04 3.22 3.38 2ny9X5 ASP 39 H 0.15 0.12 0.09 -0.55 8.40 8.22 2ny9X5 ASP 39 HA 0.07 0.01 0.43 -0.75 4.63 4.38 2ny9X5 ASP 39 HB2 0.12 0.08 -0.04 -0.04 2.71 2.83 2ny9X5 ASP 39 HB3 0.09 0.08 0.12 -0.04 2.70 2.96 2ny9X5 LYS 40 H -0.09 0.04 0.09 -0.55 8.42 7.90 2ny9X5 LYS 40 HA -0.74 0.20 0.95 -0.75 4.32 3.97 2ny9X5 LYS 40 HB2 -1.09 0.15 0.20 -0.04 1.87 1.09 2ny9X5 LYS 40 HB3 -1.63 -0.05 -0.03 -0.04 1.79 0.04 2ny9X5 LYS 40 HG2 -0.26 0.03 -0.20 -0.04 1.46 0.99 2ny9X5 LYS 40 HG3 -0.32 0.03 -0.01 -0.04 1.46 1.11 2ny9X5 LYS 40 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2ny9X5 LYS 40 HD3 -0.11 -0.11 0.08 -0.04 1.68 1.49 2ny9X5 LYS 40 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.86 2ny9X5 LYS 40 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 2ny9X5 PHE 41 H -0.68 0.37 0.16 -0.55 8.34 7.63 2ny9X5 PHE 41 HA -0.08 0.08 0.33 -0.75 4.62 4.19 2ny9X5 PHE 41 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 2ny9X5 PHE 41 HB3 -0.05 0.13 -0.14 -0.04 3.06 2.96 2ny9X5 PHE 41 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.05 2ny9X5 PHE 41 HE2 0.00 0.05 -0.25 -0.04 7.38 7.14 2ny9X5 PHE 41 HZ 0.01 0.09 -0.11 -0.04 7.32 7.27