============================================================================= 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 -2.318 19.184 1.362 -99.200 -91.000 HIS 19 0.900 -1.420 -1.021 -3.661 -99.200 -91.000 TYR 25 0.840 5.586 -6.291 -1.039 -99.200 -91.000 TYR 29 0.840 9.954 3.168 0.420 -99.200 -91.000 HIS 36 0.900 9.138 3.440 -5.014 -99.200 -91.000 PHE 41 1.000 3.154 -9.826 5.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny9X8 ALA 1 HA -0.10 -0.13 0.21 -0.75 4.34 3.57 2ny9X8 ALA 1 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.31 2ny9X8 THR 2 H -0.13 -0.08 0.09 -0.55 8.28 7.62 2ny9X8 THR 2 HA -0.16 0.16 0.60 -0.75 4.39 4.24 2ny9X8 THR 2 HB -0.20 -0.08 -0.04 -0.04 4.32 3.95 2ny9X8 THR 2 HG23 -0.11 -0.05 -0.10 -0.04 1.22 0.92 2ny9X8 CYS 3 H -0.11 0.13 0.06 -0.55 8.50 8.04 2ny9X8 CYS 3 HA -0.05 0.19 0.92 -0.75 4.58 4.87 2ny9X8 CYS 3 HB2 -0.09 0.20 -0.24 -0.04 2.97 2.81 2ny9X8 CYS 3 HB3 -0.06 0.04 -0.05 -0.04 2.97 2.86 2ny9X8 ASP 4 H -0.06 0.10 -0.16 -0.55 8.40 7.74 2ny9X8 ASP 4 HA -0.04 0.22 0.52 -0.75 4.63 4.57 2ny9X8 ASP 4 HB2 -0.05 -0.09 0.09 -0.04 2.71 2.62 2ny9X8 ASP 4 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.62 2ny9X8 LEU 5 H -0.03 -0.17 -0.50 -0.55 8.37 7.13 2ny9X8 LEU 5 HA -0.01 0.26 0.77 -0.75 4.35 4.62 2ny9X8 LEU 5 HB2 -0.01 0.04 -0.20 -0.04 1.64 1.43 2ny9X8 LEU 5 HB3 -0.00 -0.20 0.08 -0.04 1.64 1.48 2ny9X8 LEU 5 HG 0.00 0.05 0.01 -0.04 1.64 1.67 2ny9X8 LEU 5 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2ny9X8 LEU 5 HD23 0.02 0.03 -0.26 -0.04 0.89 0.63 2ny9X8 ALA 6 H -0.01 -0.05 0.12 -0.55 8.40 7.92 2ny9X8 ALA 6 HA -0.02 0.16 0.39 -0.75 4.34 4.12 2ny9X8 ALA 6 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2ny9X8 SER 7 H -0.01 -0.02 0.12 -0.55 8.46 8.00 2ny9X8 SER 7 HA -0.00 0.14 0.28 -0.75 4.49 4.14 2ny9X8 SER 7 HB2 -0.01 0.10 -0.67 -0.04 3.95 3.32 2ny9X8 SER 7 HB3 0.01 -0.15 -0.25 -0.04 3.93 3.50 2ny9X8 GLY 8 H 0.04 0.01 0.13 -0.55 8.43 8.07 2ny9X8 GLY 8 HA2 0.05 0.18 0.54 -0.51 4.01 4.27 2ny9X8 GLY 8 HA3 0.06 0.03 0.33 -0.51 4.01 3.93 2ny9X8 PHE 9 H 0.11 -0.13 0.03 -0.55 8.34 7.80 2ny9X8 PHE 9 HA -0.00 0.18 0.36 -0.75 4.62 4.40 2ny9X8 PHE 9 HB2 -0.00 0.19 -0.16 -0.04 3.15 3.14 2ny9X8 PHE 9 HB3 -0.00 -0.04 0.05 -0.04 3.06 3.03 2ny9X8 PHE 9 HD2 -0.00 0.03 0.09 -0.04 7.28 7.35 2ny9X8 PHE 9 HE2 -0.00 0.01 0.03 -0.04 7.38 7.37 2ny9X8 PHE 9 HZ 0.00 0.00 0.02 -0.04 7.32 7.30 2ny9X8 GLY 10 H -0.00 0.24 0.08 -0.55 8.43 8.21 2ny9X8 GLY 10 HA2 -0.17 0.26 0.57 -0.51 4.01 4.16 2ny9X8 GLY 10 HA3 -0.05 0.00 0.42 -0.51 4.01 3.87 2ny9X8 VAL 11 H -0.06 0.37 0.04 -0.55 8.24 8.03 2ny9X8 VAL 11 HA -0.03 0.11 0.35 -0.75 4.13 3.80 2ny9X8 VAL 11 HB -0.04 0.12 -0.35 -0.04 2.12 1.81 2ny9X8 VAL 11 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.66 2ny9X8 VAL 11 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.88 2ny9X8 GLY 12 H -0.02 0.68 -0.02 -0.55 8.43 8.52 2ny9X8 GLY 12 HA2 -0.02 -0.08 0.23 -0.51 4.01 3.63 2ny9X8 GLY 12 HA3 -0.04 0.38 0.80 -0.51 4.01 4.64 2ny9X8 SER 13 H -0.01 0.26 0.29 -0.55 8.46 8.46 2ny9X8 SER 13 HA 0.01 0.02 0.52 -0.75 4.49 4.29 2ny9X8 SER 13 HB2 0.04 0.12 0.12 -0.04 3.95 4.19 2ny9X8 SER 13 HB3 0.03 0.04 0.23 -0.04 3.93 4.19 2ny9X8 SER 14 H 0.01 0.06 0.02 -0.55 8.46 8.00 2ny9X8 SER 14 HA 0.03 0.18 0.49 -0.75 4.49 4.43 2ny9X8 SER 14 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2ny9X8 SER 14 HB3 0.02 -0.08 0.10 -0.04 3.93 3.93 2ny9X8 LEU 15 H 0.00 -0.01 -0.20 -0.55 8.37 7.62 2ny9X8 LEU 15 HA 0.02 0.10 0.39 -0.75 4.35 4.11 2ny9X8 LEU 15 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 2ny9X8 LEU 15 HB3 -0.03 0.01 0.11 -0.04 1.64 1.69 2ny9X8 LEU 15 HG -0.06 0.03 -0.29 -0.04 1.64 1.27 2ny9X8 LEU 15 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2ny9X8 LEU 15 HD23 -0.08 0.09 0.09 -0.04 0.89 0.95 2ny9X8 CYS 16 H -0.01 0.33 -0.38 -0.55 8.50 7.89 2ny9X8 CYS 16 HA 0.03 0.02 0.23 -0.75 4.58 4.10 2ny9X8 CYS 16 HB2 -0.05 0.13 -0.01 -0.04 2.97 3.00 2ny9X8 CYS 16 HB3 -0.00 0.27 -0.07 -0.04 2.97 3.13 2ny9X8 ALA 17 H 0.04 0.42 -0.32 -0.55 8.40 7.99 2ny9X8 ALA 17 HA 0.05 -0.09 0.36 -0.75 4.34 3.90 2ny9X8 ALA 17 HB3 0.06 0.04 0.22 -0.04 1.41 1.69 2ny9X8 ALA 18 H 0.05 0.45 -0.01 -0.55 8.40 8.34 2ny9X8 ALA 18 HA 0.06 0.05 0.39 -0.75 4.34 4.09 2ny9X8 ALA 18 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 2ny9X8 HIS 19 H 0.14 0.84 -0.09 -0.55 8.41 8.74 2ny9X8 HIS 19 HA 0.01 0.03 0.39 -0.75 4.63 4.30 2ny9X8 HIS 19 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.21 2ny9X8 HIS 19 HB3 -0.03 0.05 0.06 -0.04 3.20 3.24 2ny9X8 HIS 19 HD2 -0.08 -0.04 -0.16 -0.04 6.97 6.64 2ny9X8 HIS 19 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2ny9X8 CYS 20 H 0.05 0.57 -0.28 -0.55 8.50 8.29 2ny9X8 CYS 20 HA -0.19 0.00 0.44 -0.75 4.58 4.07 2ny9X8 CYS 20 HB2 0.01 0.10 -0.11 -0.04 2.97 2.93 2ny9X8 CYS 20 HB3 -0.06 -0.07 0.01 -0.04 2.97 2.81 2ny9X8 LEU 21 H 0.06 0.46 -0.31 -0.55 8.37 8.04 2ny9X8 LEU 21 HA 0.19 0.19 0.45 -0.75 4.35 4.42 2ny9X8 LEU 21 HB2 0.07 0.20 0.19 -0.04 1.64 2.07 2ny9X8 LEU 21 HB3 0.12 -0.07 0.03 -0.04 1.64 1.68 2ny9X8 LEU 21 HG 0.10 0.24 -0.01 -0.04 1.64 1.93 2ny9X8 LEU 21 HD13 0.06 -0.06 -0.04 -0.04 0.93 0.85 2ny9X8 LEU 21 HD23 0.16 0.07 0.01 -0.04 0.89 1.09 2ny9X8 VAL 22 H 0.01 0.33 -0.38 -0.55 8.24 7.65 2ny9X8 VAL 22 HA 0.02 0.01 0.36 -0.75 4.13 3.76 2ny9X8 VAL 22 HB -0.09 0.22 0.15 -0.04 2.12 2.37 2ny9X8 VAL 22 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.82 2ny9X8 VAL 22 HG23 0.02 -0.03 0.07 -0.04 0.95 0.96 2ny9X8 LYS 23 H -0.05 0.23 -0.24 -0.55 8.42 7.80 2ny9X8 LYS 23 HA -0.04 0.03 0.47 -0.75 4.32 4.03 2ny9X8 LYS 23 HB2 0.18 0.07 0.15 -0.04 1.87 2.23 2ny9X8 LYS 23 HB3 0.13 -0.05 -0.00 -0.04 1.79 1.82 2ny9X8 LYS 23 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.36 2ny9X8 LYS 23 HG3 -0.20 0.10 0.06 -0.04 1.46 1.37 2ny9X8 LYS 23 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 2ny9X8 LYS 23 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 2ny9X8 LYS 23 HE2 -0.25 0.03 -0.04 -0.04 2.99 2.69 2ny9X8 LYS 23 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2ny9X8 GLY 24 H -0.01 0.42 -0.02 -0.55 8.43 8.27 2ny9X8 GLY 24 HA2 -0.66 0.12 0.25 -0.51 4.01 3.21 2ny9X8 GLY 24 HA3 -0.64 0.11 0.92 -0.51 4.01 3.88 2ny9X8 TYR 25 H 0.09 0.37 0.18 -0.55 8.29 8.38 2ny9X8 TYR 25 HA -0.06 0.18 1.13 -0.75 4.56 5.06 2ny9X8 TYR 25 HB2 -0.02 -0.05 -0.05 -0.04 3.06 2.90 2ny9X8 TYR 25 HB3 0.02 0.13 -0.01 -0.04 2.98 3.09 2ny9X8 TYR 25 HD2 -0.07 0.04 -0.42 -0.04 7.15 6.66 2ny9X8 TYR 25 HE2 -0.07 -0.00 -0.16 -0.04 6.85 6.58 2ny9X8 ARG 26 H 0.28 0.79 0.40 -0.55 8.46 9.39 2ny9X8 ARG 26 HA 0.23 0.02 0.45 -0.75 4.34 4.30 2ny9X8 ARG 26 HB2 0.16 0.13 0.17 -0.04 1.90 2.32 2ny9X8 ARG 26 HB3 0.11 -0.08 0.04 -0.04 1.80 1.83 2ny9X8 ARG 26 HG2 0.24 0.04 -0.04 -0.04 1.67 1.88 2ny9X8 ARG 26 HG3 0.11 -0.07 -0.02 -0.04 1.67 1.66 2ny9X8 ARG 26 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.15 2ny9X8 ARG 26 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2ny9X8 GLY 27 H 0.20 0.40 0.03 -0.55 8.43 8.51 2ny9X8 GLY 27 HA2 0.11 0.17 0.41 -0.51 4.01 4.18 2ny9X8 GLY 27 HA3 0.11 -0.01 0.37 -0.51 4.01 3.97 2ny9X8 GLY 28 H 0.09 0.23 0.16 -0.55 8.43 8.36 2ny9X8 GLY 28 HA2 -0.06 0.17 0.69 -0.51 4.01 4.29 2ny9X8 GLY 28 HA3 -0.03 0.09 -0.05 -0.51 4.01 3.50 2ny9X8 TYR 29 H -0.40 0.84 0.26 -0.55 8.29 8.44 2ny9X8 TYR 29 HA 0.01 0.12 1.02 -0.75 4.56 4.96 2ny9X8 TYR 29 HB2 0.03 0.03 -0.02 -0.04 3.06 3.06 2ny9X8 TYR 29 HB3 0.03 0.01 -0.07 -0.04 2.98 2.92 2ny9X8 TYR 29 HD2 0.07 -0.04 -0.19 -0.04 7.15 6.95 2ny9X8 TYR 29 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.74 2ny9X8 CYS 30 H 0.07 0.09 0.11 -0.55 8.50 8.21 2ny9X8 CYS 30 HA -0.16 0.28 0.67 -0.75 4.58 4.62 2ny9X8 CYS 30 HB2 -0.06 0.05 -0.41 -0.04 2.97 2.51 2ny9X8 CYS 30 HB3 -0.02 -0.08 -0.16 -0.04 2.97 2.68 2ny9X8 LYS 31 H -0.13 0.91 0.25 -0.55 8.42 8.89 2ny9X8 LYS 31 HA 0.09 0.08 0.85 -0.75 4.32 4.59 2ny9X8 LYS 31 HB2 0.41 0.02 -0.23 -0.04 1.87 2.03 2ny9X8 LYS 31 HB3 0.43 0.07 0.04 -0.04 1.79 2.29 2ny9X8 LYS 31 HG2 0.15 0.02 -0.05 -0.04 1.46 1.55 2ny9X8 LYS 31 HG3 0.12 0.00 -0.08 -0.04 1.46 1.46 2ny9X8 LYS 31 HD2 0.08 -0.08 0.13 -0.04 1.69 1.78 2ny9X8 LYS 31 HD3 0.11 0.02 -0.02 -0.04 1.68 1.75 2ny9X8 LYS 31 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2ny9X8 LYS 31 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2ny9X8 ASN 32 H 0.04 0.17 0.11 -0.55 8.53 8.30 2ny9X8 ASN 32 HA 0.02 0.04 0.31 -0.75 4.76 4.38 2ny9X8 ASN 32 HB2 0.09 0.20 -0.07 -0.04 2.88 3.07 2ny9X8 ASN 32 HB3 0.04 0.04 0.19 -0.04 2.79 3.02 2ny9X8 ASN 32 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2ny9X8 ASN 32 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2ny9X8 LYS 33 H -0.01 -0.01 -0.24 -0.55 8.42 7.60 2ny9X8 LYS 33 HA -0.04 -0.05 0.15 -0.75 4.32 3.62 2ny9X8 LYS 33 HB2 -0.02 0.22 0.06 -0.04 1.87 2.09 2ny9X8 LYS 33 HB3 -0.03 0.12 0.17 -0.04 1.79 2.01 2ny9X8 LYS 33 HG2 -0.01 -0.15 -0.33 -0.04 1.46 0.94 2ny9X8 LYS 33 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.39 2ny9X8 LYS 33 HD2 -0.02 -0.13 -0.00 -0.04 1.69 1.50 2ny9X8 LYS 33 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2ny9X8 LYS 33 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 2ny9X8 LYS 33 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 2ny9X8 ILE 34 H -0.11 0.09 -0.64 -0.55 8.25 7.04 2ny9X8 ILE 34 HA -0.17 0.09 0.80 -0.75 4.18 4.15 2ny9X8 ILE 34 HB -0.28 0.10 0.01 -0.04 1.89 1.69 2ny9X8 ILE 34 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 2ny9X8 ILE 34 HG13 -0.04 0.24 -0.49 -0.04 1.21 0.88 2ny9X8 ILE 34 HG23 -0.17 -0.02 -0.07 -0.04 0.93 0.62 2ny9X8 ILE 34 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2ny9X8 CYS 35 H -0.22 0.13 0.02 -0.55 8.50 7.88 2ny9X8 CYS 35 HA -0.25 -0.03 0.31 -0.75 4.58 3.86 2ny9X8 CYS 35 HB2 -0.15 -0.08 -0.06 -0.04 2.97 2.64 2ny9X8 CYS 35 HB3 -0.15 0.05 0.04 -0.04 2.97 2.87 2ny9X8 HIS 36 H -0.34 0.40 0.06 -0.55 8.41 7.99 2ny9X8 HIS 36 HA -0.26 0.16 0.97 -0.75 4.63 4.74 2ny9X8 HIS 36 HB2 -1.13 0.06 0.22 -0.04 3.26 2.38 2ny9X8 HIS 36 HB3 -0.47 0.02 -0.00 -0.04 3.20 2.70 2ny9X8 HIS 36 HD2 -0.12 0.03 -0.06 -0.04 6.97 6.78 2ny9X8 HIS 36 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 2ny9X8 CYS 37 H -0.25 0.19 0.07 -0.55 8.50 7.96 2ny9X8 CYS 37 HA -0.24 0.11 0.67 -0.75 4.58 4.37 2ny9X8 CYS 37 HB2 -0.95 -0.02 0.08 -0.04 2.97 2.04 2ny9X8 CYS 37 HB3 -1.43 0.08 -0.02 -0.04 2.97 1.56 2ny9X8 ARG 38 H 0.02 0.61 0.20 -0.55 8.46 8.74 2ny9X8 ARG 38 HA 0.14 0.14 0.97 -0.75 4.34 4.84 2ny9X8 ARG 38 HB2 0.22 0.01 -0.05 -0.04 1.90 2.03 2ny9X8 ARG 38 HB3 0.46 0.04 -0.10 -0.04 1.80 2.15 2ny9X8 ARG 38 HG2 0.20 -0.05 -0.38 -0.04 1.67 1.40 2ny9X8 ARG 38 HG3 0.17 -0.04 -0.05 -0.04 1.67 1.71 2ny9X8 ARG 38 HD2 0.15 0.03 -0.11 -0.04 3.22 3.25 2ny9X8 ARG 38 HD3 0.32 0.00 -0.12 -0.04 3.22 3.38 2ny9X8 ASP 39 H 0.17 0.15 0.09 -0.55 8.40 8.26 2ny9X8 ASP 39 HA 0.12 -0.01 0.42 -0.75 4.63 4.41 2ny9X8 ASP 39 HB2 0.11 -0.02 -0.09 -0.04 2.71 2.67 2ny9X8 ASP 39 HB3 0.15 0.04 0.12 -0.04 2.70 2.97 2ny9X8 LYS 40 H 0.03 0.12 0.13 -0.55 8.42 8.15 2ny9X8 LYS 40 HA -0.52 0.24 0.84 -0.75 4.32 4.13 2ny9X8 LYS 40 HB2 -0.40 -0.03 -0.02 -0.04 1.87 1.38 2ny9X8 LYS 40 HB3 -0.15 -0.03 0.12 -0.04 1.79 1.69 2ny9X8 LYS 40 HG2 -0.30 -0.03 -0.05 -0.04 1.46 1.04 2ny9X8 LYS 40 HG3 -0.33 -0.02 -0.21 -0.04 1.46 0.86 2ny9X8 LYS 40 HD2 -0.98 0.40 -0.02 -0.04 1.69 1.05 2ny9X8 LYS 40 HD3 -1.45 -0.08 -0.17 -0.04 1.68 -0.05 2ny9X8 LYS 40 HE2 -0.50 0.12 -0.15 -0.04 2.99 2.42 2ny9X8 LYS 40 HE3 -0.33 -0.06 -0.06 -0.04 2.99 2.50 2ny9X8 PHE 41 H -0.53 0.78 0.26 -0.55 8.34 8.30 2ny9X8 PHE 41 HA -0.06 0.20 0.81 -0.75 4.62 4.81 2ny9X8 PHE 41 HB2 -0.03 -0.02 0.03 -0.04 3.15 3.08 2ny9X8 PHE 41 HB3 -0.03 -0.04 -0.14 -0.04 3.06 2.81 2ny9X8 PHE 41 HD2 -0.02 -0.07 -0.19 -0.04 7.28 6.96 2ny9X8 PHE 41 HE2 -0.00 0.12 -0.16 -0.04 7.38 7.30 2ny9X8 PHE 41 HZ -0.01 0.08 -0.03 -0.04 7.32 7.32