============================================================================= 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 -5.386 16.410 4.752 -99.200 -91.000 HIS 19 0.900 -1.572 0.060 -3.839 -99.200 -91.000 TYR 25 0.840 6.056 -6.305 -1.165 -99.200 -91.000 TYR 29 0.840 9.689 3.291 0.390 -99.200 -91.000 HIS 36 0.900 8.829 3.442 -5.708 -99.200 -91.000 PHE 41 1.000 2.588 -10.126 4.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny9X3 ALA 1 HA 0.00 -0.12 0.21 -0.75 4.34 3.67 2ny9X3 ALA 1 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2ny9X3 THR 2 H 0.04 0.08 0.05 -0.55 8.28 7.90 2ny9X3 THR 2 HA -0.01 0.10 0.40 -0.75 4.39 4.12 2ny9X3 THR 2 HB 0.07 -0.10 -0.14 -0.04 4.32 4.11 2ny9X3 THR 2 HG23 -0.15 0.02 -0.04 -0.04 1.22 1.01 2ny9X3 CYS 3 H 0.01 0.02 -0.17 -0.55 8.50 7.82 2ny9X3 CYS 3 HA 0.00 0.41 0.77 -0.75 4.58 5.01 2ny9X3 CYS 3 HB2 -0.04 0.17 -0.44 -0.04 2.97 2.61 2ny9X3 CYS 3 HB3 -0.02 -0.09 -0.35 -0.04 2.97 2.47 2ny9X3 ASP 4 H 0.00 0.51 0.18 -0.55 8.40 8.55 2ny9X3 ASP 4 HA -0.00 0.15 0.45 -0.75 4.63 4.47 2ny9X3 ASP 4 HB2 -0.01 0.30 -0.33 -0.04 2.71 2.63 2ny9X3 ASP 4 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 2ny9X3 LEU 5 H -0.01 -0.02 0.16 -0.55 8.37 7.96 2ny9X3 LEU 5 HA 0.01 0.14 0.73 -0.75 4.35 4.47 2ny9X3 LEU 5 HB2 0.00 0.00 -0.11 -0.04 1.64 1.50 2ny9X3 LEU 5 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.61 2ny9X3 LEU 5 HG 0.01 -0.01 0.02 -0.04 1.64 1.63 2ny9X3 LEU 5 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2ny9X3 LEU 5 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2ny9X3 ALA 6 H -0.01 -0.09 0.12 -0.55 8.40 7.87 2ny9X3 ALA 6 HA -0.04 0.22 0.66 -0.75 4.34 4.43 2ny9X3 ALA 6 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2ny9X3 SER 7 H -0.01 0.39 -0.76 -0.55 8.46 7.53 2ny9X3 SER 7 HA -0.04 0.15 0.68 -0.75 4.49 4.54 2ny9X3 SER 7 HB2 -0.01 -0.05 -0.14 -0.04 3.95 3.71 2ny9X3 SER 7 HB3 0.01 -0.20 -0.82 -0.04 3.93 2.87 2ny9X3 GLY 8 H -0.09 0.31 0.07 -0.55 8.43 8.17 2ny9X3 GLY 8 HA2 -0.22 0.07 0.34 -0.51 4.01 3.69 2ny9X3 GLY 8 HA3 -0.01 -0.06 0.44 -0.51 4.01 3.87 2ny9X3 PHE 9 H 0.17 0.11 0.18 -0.55 8.34 8.25 2ny9X3 PHE 9 HA 0.00 0.26 0.82 -0.75 4.62 4.94 2ny9X3 PHE 9 HB2 0.01 -0.06 0.11 -0.04 3.15 3.17 2ny9X3 PHE 9 HB3 0.01 0.03 0.20 -0.04 3.06 3.25 2ny9X3 PHE 9 HD2 0.00 -0.03 -0.02 -0.04 7.28 7.19 2ny9X3 PHE 9 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2ny9X3 PHE 9 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2ny9X3 GLY 10 H 0.03 0.43 -0.34 -0.55 8.43 8.00 2ny9X3 GLY 10 HA2 0.05 0.15 0.32 -0.51 4.01 4.02 2ny9X3 GLY 10 HA3 0.07 -0.06 0.60 -0.51 4.01 4.11 2ny9X3 VAL 11 H 0.04 0.12 0.20 -0.55 8.24 8.05 2ny9X3 VAL 11 HA 0.02 0.42 0.38 -0.75 4.13 4.19 2ny9X3 VAL 11 HB 0.04 -0.15 0.12 -0.04 2.12 2.09 2ny9X3 VAL 11 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 2ny9X3 VAL 11 HG23 0.03 0.02 0.12 -0.04 0.95 1.08 2ny9X3 GLY 12 H 0.05 -0.01 -0.08 -0.55 8.43 7.84 2ny9X3 GLY 12 HA2 0.05 -0.00 0.25 -0.51 4.01 3.80 2ny9X3 GLY 12 HA3 0.03 0.35 0.58 -0.51 4.01 4.45 2ny9X3 SER 13 H 0.05 0.10 0.07 -0.55 8.46 8.14 2ny9X3 SER 13 HA 0.04 0.04 0.36 -0.75 4.49 4.17 2ny9X3 SER 13 HB2 0.07 0.07 0.12 -0.04 3.95 4.16 2ny9X3 SER 13 HB3 0.10 -0.02 0.20 -0.04 3.93 4.17 2ny9X3 SER 14 H 0.05 0.02 -0.36 -0.55 8.46 7.63 2ny9X3 SER 14 HA 0.05 0.14 0.40 -0.75 4.49 4.32 2ny9X3 SER 14 HB2 0.05 0.01 -0.01 -0.04 3.95 3.96 2ny9X3 SER 14 HB3 0.05 0.08 0.03 -0.04 3.93 4.04 2ny9X3 LEU 15 H 0.04 0.27 -0.35 -0.55 8.37 7.78 2ny9X3 LEU 15 HA 0.03 0.05 0.36 -0.75 4.35 4.04 2ny9X3 LEU 15 HB2 0.03 0.33 0.16 -0.04 1.64 2.12 2ny9X3 LEU 15 HB3 0.04 -0.07 -0.11 -0.04 1.64 1.47 2ny9X3 LEU 15 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 2ny9X3 LEU 15 HD13 -0.01 0.01 0.07 -0.04 0.93 0.95 2ny9X3 LEU 15 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2ny9X3 CYS 16 H 0.04 0.25 -0.38 -0.55 8.50 7.86 2ny9X3 CYS 16 HA 0.06 0.02 0.23 -0.75 4.58 4.13 2ny9X3 CYS 16 HB2 -0.03 -0.05 -0.18 -0.04 2.97 2.67 2ny9X3 CYS 16 HB3 -0.00 0.30 -0.37 -0.04 2.97 2.86 2ny9X3 ALA 17 H 0.05 0.36 -0.37 -0.55 8.40 7.89 2ny9X3 ALA 17 HA 0.05 -0.03 0.29 -0.75 4.34 3.89 2ny9X3 ALA 17 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 2ny9X3 ALA 18 H 0.06 0.36 -0.06 -0.55 8.40 8.21 2ny9X3 ALA 18 HA 0.07 0.06 0.42 -0.75 4.34 4.12 2ny9X3 ALA 18 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2ny9X3 HIS 19 H 0.12 0.60 -0.23 -0.55 8.41 8.36 2ny9X3 HIS 19 HA -0.01 0.02 0.36 -0.75 4.63 4.24 2ny9X3 HIS 19 HB2 -0.03 0.10 -0.02 -0.04 3.26 3.28 2ny9X3 HIS 19 HB3 -0.05 0.08 0.11 -0.04 3.20 3.30 2ny9X3 HIS 19 HD2 -0.03 0.00 0.03 -0.04 6.97 6.92 2ny9X3 HIS 19 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.63 2ny9X3 CYS 20 H 0.05 0.61 -0.22 -0.55 8.50 8.39 2ny9X3 CYS 20 HA -0.01 0.06 0.72 -0.75 4.58 4.59 2ny9X3 CYS 20 HB2 -0.12 0.13 0.08 -0.04 2.97 3.02 2ny9X3 CYS 20 HB3 0.03 0.08 0.02 -0.04 2.97 3.06 2ny9X3 LEU 21 H 0.08 0.36 -0.21 -0.55 8.37 8.05 2ny9X3 LEU 21 HA 0.15 0.20 0.50 -0.75 4.35 4.45 2ny9X3 LEU 21 HB2 0.09 0.10 0.19 -0.04 1.64 1.98 2ny9X3 LEU 21 HB3 0.13 -0.06 0.03 -0.04 1.64 1.71 2ny9X3 LEU 21 HG 0.10 0.35 0.05 -0.04 1.64 2.10 2ny9X3 LEU 21 HD13 0.08 -0.05 -0.07 -0.04 0.93 0.85 2ny9X3 LEU 21 HD23 0.16 0.06 0.06 -0.04 0.89 1.14 2ny9X3 VAL 22 H 0.07 0.30 -0.38 -0.55 8.24 7.68 2ny9X3 VAL 22 HA 0.06 0.05 0.41 -0.75 4.13 3.89 2ny9X3 VAL 22 HB 0.06 0.14 0.09 -0.04 2.12 2.37 2ny9X3 VAL 22 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2ny9X3 VAL 22 HG23 0.04 0.05 0.04 -0.04 0.95 1.04 2ny9X3 LYS 23 H 0.03 0.11 -0.22 -0.55 8.42 7.78 2ny9X3 LYS 23 HA -0.02 0.03 0.46 -0.75 4.32 4.04 2ny9X3 LYS 23 HB2 0.07 0.02 0.20 -0.04 1.87 2.11 2ny9X3 LYS 23 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.78 2ny9X3 LYS 23 HG2 0.06 0.07 0.10 -0.04 1.46 1.64 2ny9X3 LYS 23 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 2ny9X3 LYS 23 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2ny9X3 LYS 23 HD3 0.01 0.03 0.04 -0.04 1.68 1.73 2ny9X3 LYS 23 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 2ny9X3 LYS 23 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 2ny9X3 GLY 24 H -0.18 0.59 0.04 -0.55 8.43 8.33 2ny9X3 GLY 24 HA2 -1.99 0.06 0.21 -0.51 4.01 1.78 2ny9X3 GLY 24 HA3 -0.79 0.12 0.85 -0.51 4.01 3.68 2ny9X3 TYR 25 H -0.23 0.44 0.19 -0.55 8.29 8.14 2ny9X3 TYR 25 HA -0.01 0.29 0.91 -0.75 4.56 5.00 2ny9X3 TYR 25 HB2 -0.08 -0.09 0.03 -0.04 3.06 2.87 2ny9X3 TYR 25 HB3 -0.01 0.21 -0.02 -0.04 2.98 3.12 2ny9X3 TYR 25 HD2 -0.09 -0.06 -0.45 -0.04 7.15 6.50 2ny9X3 TYR 25 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.56 2ny9X3 ARG 26 H 0.26 0.80 0.27 -0.55 8.46 9.23 2ny9X3 ARG 26 HA 0.23 0.08 0.60 -0.75 4.34 4.50 2ny9X3 ARG 26 HB2 0.14 0.00 0.16 -0.04 1.90 2.16 2ny9X3 ARG 26 HB3 0.10 -0.05 0.21 -0.04 1.80 2.02 2ny9X3 ARG 26 HG2 0.28 0.04 -0.09 -0.04 1.67 1.86 2ny9X3 ARG 26 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.61 2ny9X3 ARG 26 HD2 0.40 0.05 -0.18 -0.04 3.22 3.45 2ny9X3 ARG 26 HD3 -0.20 -0.01 -0.06 -0.04 3.22 2.90 2ny9X3 GLY 27 H 0.17 0.32 -0.76 -0.55 8.43 7.61 2ny9X3 GLY 27 HA2 0.11 -0.04 0.36 -0.51 4.01 3.93 2ny9X3 GLY 27 HA3 0.13 0.06 0.37 -0.51 4.01 4.06 2ny9X3 GLY 28 H 0.10 0.21 0.08 -0.55 8.43 8.27 2ny9X3 GLY 28 HA2 -0.11 0.13 0.56 -0.51 4.01 4.08 2ny9X3 GLY 28 HA3 -0.04 0.10 -0.20 -0.51 4.01 3.35 2ny9X3 TYR 29 H -0.42 0.89 0.18 -0.55 8.29 8.39 2ny9X3 TYR 29 HA 0.02 0.13 0.96 -0.75 4.56 4.90 2ny9X3 TYR 29 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.99 2ny9X3 TYR 29 HB3 0.02 0.02 -0.12 -0.04 2.98 2.86 2ny9X3 TYR 29 HD2 0.04 -0.08 -0.20 -0.04 7.15 6.87 2ny9X3 TYR 29 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.65 2ny9X3 CYS 30 H 0.09 0.06 0.14 -0.55 8.50 8.24 2ny9X3 CYS 30 HA -0.06 0.28 0.56 -0.75 4.58 4.61 2ny9X3 CYS 30 HB2 0.04 -0.15 -0.01 -0.04 2.97 2.82 2ny9X3 CYS 30 HB3 0.01 0.01 -0.23 -0.04 2.97 2.72 2ny9X3 LYS 31 H 0.10 0.71 0.38 -0.55 8.42 9.06 2ny9X3 LYS 31 HA 0.14 0.11 0.98 -0.75 4.32 4.80 2ny9X3 LYS 31 HB2 0.45 0.07 -0.02 -0.04 1.87 2.32 2ny9X3 LYS 31 HB3 0.31 0.05 0.04 -0.04 1.79 2.15 2ny9X3 LYS 31 HG2 0.15 -0.00 0.03 -0.04 1.46 1.60 2ny9X3 LYS 31 HG3 0.17 0.03 -0.02 -0.04 1.46 1.60 2ny9X3 LYS 31 HD2 0.06 0.04 -0.06 -0.04 1.69 1.70 2ny9X3 LYS 31 HD3 0.09 -0.11 0.06 -0.04 1.68 1.67 2ny9X3 LYS 31 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2ny9X3 LYS 31 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 2ny9X3 ASN 32 H 0.08 0.17 0.14 -0.55 8.53 8.38 2ny9X3 ASN 32 HA 0.05 0.04 0.31 -0.75 4.76 4.41 2ny9X3 ASN 32 HB2 0.15 0.19 -0.10 -0.04 2.88 3.07 2ny9X3 ASN 32 HB3 0.06 0.03 0.19 -0.04 2.79 3.04 2ny9X3 ASN 32 HD21 0.06 0.05 -0.16 -0.04 7.03 6.94 2ny9X3 ASN 32 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 2ny9X3 LYS 33 H 0.04 0.00 -0.35 -0.55 8.42 7.56 2ny9X3 LYS 33 HA 0.00 -0.03 0.05 -0.75 4.32 3.59 2ny9X3 LYS 33 HB2 0.01 0.17 -0.30 -0.04 1.87 1.71 2ny9X3 LYS 33 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2ny9X3 LYS 33 HG2 0.00 -0.08 -0.13 -0.04 1.46 1.21 2ny9X3 LYS 33 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 2ny9X3 LYS 33 HD2 0.01 0.05 -0.14 -0.04 1.69 1.56 2ny9X3 LYS 33 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.52 2ny9X3 LYS 33 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 2ny9X3 LYS 33 HE3 0.02 -0.15 -0.54 -0.04 2.99 2.29 2ny9X3 ILE 34 H -0.05 0.19 -0.52 -0.55 8.25 7.32 2ny9X3 ILE 34 HA -0.15 0.14 0.79 -0.75 4.18 4.20 2ny9X3 ILE 34 HB -0.37 0.09 -0.03 -0.04 1.89 1.54 2ny9X3 ILE 34 HG12 -0.07 0.06 -0.11 -0.04 1.49 1.33 2ny9X3 ILE 34 HG13 -0.03 0.20 -0.47 -0.04 1.21 0.87 2ny9X3 ILE 34 HG23 -0.36 -0.02 -0.09 -0.04 0.93 0.41 2ny9X3 ILE 34 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2ny9X3 CYS 35 H -0.24 0.18 0.06 -0.55 8.50 7.95 2ny9X3 CYS 35 HA -0.23 -0.03 0.31 -0.75 4.58 3.87 2ny9X3 CYS 35 HB2 -0.16 -0.06 0.02 -0.04 2.97 2.73 2ny9X3 CYS 35 HB3 -0.37 0.06 0.15 -0.04 2.97 2.77 2ny9X3 HIS 36 H -0.36 0.55 0.34 -0.55 8.41 8.39 2ny9X3 HIS 36 HA -0.34 0.12 0.93 -0.75 4.63 4.59 2ny9X3 HIS 36 HB2 -0.68 0.07 0.30 -0.04 3.26 2.91 2ny9X3 HIS 36 HB3 -0.44 0.03 0.08 -0.04 3.20 2.82 2ny9X3 HIS 36 HD2 -0.15 0.02 -0.02 -0.04 6.97 6.78 2ny9X3 HIS 36 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.72 2ny9X3 CYS 37 H -0.36 0.19 0.12 -0.55 8.50 7.90 2ny9X3 CYS 37 HA -0.28 0.05 0.67 -0.75 4.58 4.27 2ny9X3 CYS 37 HB2 -0.97 -0.03 -0.01 -0.04 2.97 1.93 2ny9X3 CYS 37 HB3 -0.56 0.14 0.10 -0.04 2.97 2.60 2ny9X3 ARG 38 H 0.04 0.73 0.12 -0.55 8.46 8.80 2ny9X3 ARG 38 HA 0.16 0.09 0.58 -0.75 4.34 4.42 2ny9X3 ARG 38 HB2 0.18 -0.03 -0.03 -0.04 1.90 1.98 2ny9X3 ARG 38 HB3 0.35 0.09 -0.22 -0.04 1.80 1.97 2ny9X3 ARG 38 HG2 0.28 -0.07 -0.38 -0.04 1.67 1.46 2ny9X3 ARG 38 HG3 0.17 0.05 -0.29 -0.04 1.67 1.56 2ny9X3 ARG 38 HD2 0.22 0.02 -0.14 -0.04 3.22 3.27 2ny9X3 ARG 38 HD3 0.18 -0.04 -0.14 -0.04 3.22 3.18 2ny9X3 ASP 39 H 0.16 0.11 0.06 -0.55 8.40 8.18 2ny9X3 ASP 39 HA 0.11 0.02 0.38 -0.75 4.63 4.38 2ny9X3 ASP 39 HB2 0.16 0.18 -0.04 -0.04 2.71 2.96 2ny9X3 ASP 39 HB3 0.12 0.03 0.07 -0.04 2.70 2.87 2ny9X3 LYS 40 H 0.07 0.04 0.11 -0.55 8.42 8.08 2ny9X3 LYS 40 HA -0.49 0.27 0.62 -0.75 4.32 3.96 2ny9X3 LYS 40 HB2 -0.09 -0.06 0.06 -0.04 1.87 1.75 2ny9X3 LYS 40 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 2ny9X3 LYS 40 HG2 -0.11 -0.04 -0.01 -0.04 1.46 1.25 2ny9X3 LYS 40 HG3 -0.18 0.17 -0.04 -0.04 1.46 1.36 2ny9X3 LYS 40 HD2 -1.17 0.24 0.09 -0.04 1.69 0.81 2ny9X3 LYS 40 HD3 -0.48 -0.09 -0.02 -0.04 1.68 1.05 2ny9X3 LYS 40 HE2 -0.13 -0.05 -0.00 -0.04 2.99 2.77 2ny9X3 LYS 40 HE3 -0.27 0.06 0.04 -0.04 2.99 2.78 2ny9X3 PHE 41 H -0.16 0.53 0.18 -0.55 8.34 8.34 2ny9X3 PHE 41 HA -0.07 0.07 0.18 -0.75 4.62 4.06 2ny9X3 PHE 41 HB2 -0.12 0.05 0.14 -0.04 3.15 3.17 2ny9X3 PHE 41 HB3 -0.06 -0.01 0.07 -0.04 3.06 3.01 2ny9X3 PHE 41 HD2 -0.06 -0.02 -0.14 -0.04 7.28 7.02 2ny9X3 PHE 41 HE2 0.00 0.01 -0.22 -0.04 7.38 7.13 2ny9X3 PHE 41 HZ 0.01 0.13 -0.02 -0.04 7.32 7.40