============================================================================= 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 -2.206 18.178 4.564 -99.200 -91.000 HIS 19 0.900 -2.503 -1.717 -3.402 -99.200 -91.000 TYR 25 0.840 5.800 -6.090 -1.100 -99.200 -91.000 TYR 29 0.840 9.482 3.624 0.054 -99.200 -91.000 HIS 36 0.900 8.735 3.536 -5.919 -99.200 -91.000 PHE 41 1.000 4.377 -9.498 6.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ny9X9 ALA 1 HA -0.05 -0.10 0.23 -0.75 4.34 3.67 2ny9X9 ALA 1 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 2ny9X9 THR 2 H -0.08 0.12 0.09 -0.55 8.28 7.86 2ny9X9 THR 2 HA -0.11 0.17 0.50 -0.75 4.39 4.20 2ny9X9 THR 2 HB -0.11 -0.08 0.10 -0.04 4.32 4.20 2ny9X9 THR 2 HG23 -0.17 0.01 -0.01 -0.04 1.22 1.01 2ny9X9 CYS 3 H -0.07 0.11 -0.03 -0.55 8.50 7.95 2ny9X9 CYS 3 HA -0.05 0.06 0.32 -0.75 4.58 4.16 2ny9X9 CYS 3 HB2 -0.09 0.04 -0.38 -0.04 2.97 2.51 2ny9X9 CYS 3 HB3 -0.09 0.15 -0.44 -0.04 2.97 2.56 2ny9X9 ASP 4 H -0.05 0.12 -0.21 -0.55 8.40 7.72 2ny9X9 ASP 4 HA -0.04 0.26 0.61 -0.75 4.63 4.70 2ny9X9 ASP 4 HB2 -0.04 -0.07 0.13 -0.04 2.71 2.69 2ny9X9 ASP 4 HB3 -0.04 0.03 0.21 -0.04 2.70 2.86 2ny9X9 LEU 5 H -0.04 0.47 -0.87 -0.55 8.37 7.39 2ny9X9 LEU 5 HA -0.05 0.01 0.30 -0.75 4.35 3.85 2ny9X9 LEU 5 HB2 -0.04 0.01 -0.19 -0.04 1.64 1.37 2ny9X9 LEU 5 HB3 -0.04 0.21 0.22 -0.04 1.64 1.98 2ny9X9 LEU 5 HG -0.05 0.04 -0.01 -0.04 1.64 1.57 2ny9X9 LEU 5 HD13 -0.07 0.00 -0.22 -0.04 0.93 0.60 2ny9X9 LEU 5 HD23 -0.07 -0.01 0.06 -0.04 0.89 0.82 2ny9X9 ALA 6 H -0.04 0.76 -0.48 -0.55 8.40 8.09 2ny9X9 ALA 6 HA -0.04 0.04 0.38 -0.75 4.34 3.97 2ny9X9 ALA 6 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 2ny9X9 SER 7 H -0.04 0.42 0.35 -0.55 8.46 8.64 2ny9X9 SER 7 HA -0.02 0.28 0.71 -0.75 4.49 4.71 2ny9X9 SER 7 HB2 -0.03 0.00 -0.46 -0.04 3.95 3.42 2ny9X9 SER 7 HB3 -0.02 -0.15 0.00 -0.04 3.93 3.72 2ny9X9 GLY 8 H -0.05 0.21 0.28 -0.55 8.43 8.32 2ny9X9 GLY 8 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 2ny9X9 GLY 8 HA3 0.08 0.26 0.86 -0.51 4.01 4.70 2ny9X9 PHE 9 H 0.38 0.25 0.06 -0.55 8.34 8.48 2ny9X9 PHE 9 HA 0.00 0.13 0.63 -0.75 4.62 4.63 2ny9X9 PHE 9 HB2 0.00 0.03 0.18 -0.04 3.15 3.33 2ny9X9 PHE 9 HB3 0.00 0.05 0.22 -0.04 3.06 3.29 2ny9X9 PHE 9 HD2 0.00 -0.02 0.06 -0.04 7.28 7.28 2ny9X9 PHE 9 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 2ny9X9 PHE 9 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2ny9X9 GLY 10 H 0.02 0.36 -0.76 -0.55 8.43 7.51 2ny9X9 GLY 10 HA2 0.05 0.11 0.29 -0.51 4.01 3.94 2ny9X9 GLY 10 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 2ny9X9 VAL 11 H -0.01 0.22 0.12 -0.55 8.24 8.01 2ny9X9 VAL 11 HA -0.02 -0.01 0.27 -0.75 4.13 3.63 2ny9X9 VAL 11 HB -0.05 0.15 0.20 -0.04 2.12 2.38 2ny9X9 VAL 11 HG13 -0.03 -0.00 0.09 -0.04 0.97 0.98 2ny9X9 VAL 11 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.60 2ny9X9 GLY 12 H -0.02 0.22 0.13 -0.55 8.43 8.21 2ny9X9 GLY 12 HA2 -0.05 0.48 0.48 -0.51 4.01 4.40 2ny9X9 GLY 12 HA3 -0.04 0.01 0.32 -0.51 4.01 3.80 2ny9X9 SER 13 H 0.02 0.74 -0.41 -0.55 8.46 8.26 2ny9X9 SER 13 HA 0.06 -0.11 0.23 -0.75 4.49 3.91 2ny9X9 SER 13 HB2 0.08 -0.02 0.12 -0.04 3.95 4.08 2ny9X9 SER 13 HB3 0.05 0.07 0.03 -0.04 3.93 4.05 2ny9X9 SER 14 H 0.03 0.50 -0.17 -0.55 8.46 8.27 2ny9X9 SER 14 HA 0.04 0.10 0.37 -0.75 4.49 4.24 2ny9X9 SER 14 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2ny9X9 SER 14 HB3 0.03 0.04 -0.03 -0.04 3.93 3.92 2ny9X9 LEU 15 H 0.00 0.08 -0.20 -0.55 8.37 7.71 2ny9X9 LEU 15 HA 0.01 0.07 0.40 -0.75 4.35 4.08 2ny9X9 LEU 15 HB2 -0.02 0.05 0.12 -0.04 1.64 1.74 2ny9X9 LEU 15 HB3 -0.04 0.06 0.18 -0.04 1.64 1.80 2ny9X9 LEU 15 HG -0.08 -0.05 -0.32 -0.04 1.64 1.16 2ny9X9 LEU 15 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2ny9X9 LEU 15 HD23 -0.10 0.04 0.05 -0.04 0.89 0.83 2ny9X9 CYS 16 H -0.02 0.72 -0.11 -0.55 8.50 8.54 2ny9X9 CYS 16 HA -0.00 -0.02 0.27 -0.75 4.58 4.08 2ny9X9 CYS 16 HB2 -0.08 0.08 0.01 -0.04 2.97 2.93 2ny9X9 CYS 16 HB3 -0.04 0.01 -0.12 -0.04 2.97 2.77 2ny9X9 ALA 17 H 0.02 0.47 -0.53 -0.55 8.40 7.82 2ny9X9 ALA 17 HA 0.04 -0.19 0.21 -0.75 4.34 3.65 2ny9X9 ALA 17 HB3 0.05 0.09 0.14 -0.04 1.41 1.66 2ny9X9 ALA 18 H 0.04 0.49 -0.04 -0.55 8.40 8.34 2ny9X9 ALA 18 HA 0.02 0.07 0.41 -0.75 4.34 4.08 2ny9X9 ALA 18 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 2ny9X9 HIS 19 H 0.11 0.84 0.00 -0.55 8.41 8.82 2ny9X9 HIS 19 HA -0.02 0.03 0.40 -0.75 4.63 4.29 2ny9X9 HIS 19 HB2 -0.03 -0.03 0.04 -0.04 3.26 3.21 2ny9X9 HIS 19 HB3 -0.04 0.06 0.04 -0.04 3.20 3.21 2ny9X9 HIS 19 HD2 -0.08 0.00 -0.15 -0.04 6.97 6.70 2ny9X9 HIS 19 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2ny9X9 CYS 20 H 0.03 0.60 -0.24 -0.55 8.50 8.34 2ny9X9 CYS 20 HA -0.16 -0.02 0.51 -0.75 4.58 4.16 2ny9X9 CYS 20 HB2 -0.07 0.36 0.11 -0.04 2.97 3.33 2ny9X9 CYS 20 HB3 -0.02 0.08 0.02 -0.04 2.97 3.01 2ny9X9 LEU 21 H -0.01 0.30 -0.56 -0.55 8.37 7.55 2ny9X9 LEU 21 HA -0.04 0.56 0.43 -0.75 4.35 4.54 2ny9X9 LEU 21 HB2 -0.01 0.18 0.22 -0.04 1.64 1.99 2ny9X9 LEU 21 HB3 -0.05 -0.10 -0.03 -0.04 1.64 1.43 2ny9X9 LEU 21 HG 0.04 0.07 -0.21 -0.04 1.64 1.50 2ny9X9 LEU 21 HD13 0.03 -0.06 0.00 -0.04 0.93 0.86 2ny9X9 LEU 21 HD23 -0.02 -0.03 0.10 -0.04 0.89 0.91 2ny9X9 VAL 22 H -0.09 0.29 -0.36 -0.55 8.24 7.53 2ny9X9 VAL 22 HA -0.08 0.04 0.40 -0.75 4.13 3.73 2ny9X9 VAL 22 HB -0.17 0.14 0.15 -0.04 2.12 2.20 2ny9X9 VAL 22 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.78 2ny9X9 VAL 22 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 2ny9X9 LYS 23 H -0.12 0.20 -0.19 -0.55 8.42 7.75 2ny9X9 LYS 23 HA -0.05 0.01 0.41 -0.75 4.32 3.94 2ny9X9 LYS 23 HB2 0.07 0.07 0.23 -0.04 1.87 2.20 2ny9X9 LYS 23 HB3 0.11 -0.05 0.02 -0.04 1.79 1.82 2ny9X9 LYS 23 HG2 -0.30 0.12 0.07 -0.04 1.46 1.31 2ny9X9 LYS 23 HG3 -0.12 -0.07 0.02 -0.04 1.46 1.25 2ny9X9 LYS 23 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 2ny9X9 LYS 23 HD3 -0.07 0.04 0.01 -0.04 1.68 1.62 2ny9X9 LYS 23 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 2ny9X9 LYS 23 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2ny9X9 GLY 24 H 0.01 0.49 -0.02 -0.55 8.43 8.36 2ny9X9 GLY 24 HA2 -0.22 0.10 0.24 -0.51 4.01 3.62 2ny9X9 GLY 24 HA3 -0.12 0.04 0.66 -0.51 4.01 4.08 2ny9X9 TYR 25 H 0.23 0.33 0.24 -0.55 8.29 8.54 2ny9X9 TYR 25 HA 0.14 0.00 0.82 -0.75 4.56 4.76 2ny9X9 TYR 25 HB2 0.00 0.02 0.00 -0.04 3.06 3.05 2ny9X9 TYR 25 HB3 0.06 0.09 0.04 -0.04 2.98 3.13 2ny9X9 TYR 25 HD2 0.01 0.01 -0.26 -0.04 7.15 6.87 2ny9X9 TYR 25 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 2ny9X9 ARG 26 H 0.34 0.72 0.38 -0.55 8.46 9.35 2ny9X9 ARG 26 HA 0.37 0.09 0.53 -0.75 4.34 4.57 2ny9X9 ARG 26 HB2 0.23 -0.06 0.11 -0.04 1.90 2.15 2ny9X9 ARG 26 HB3 0.35 -0.00 0.15 -0.04 1.80 2.26 2ny9X9 ARG 26 HG2 0.15 -0.06 0.12 -0.04 1.67 1.84 2ny9X9 ARG 26 HG3 0.20 0.05 0.12 -0.04 1.67 2.00 2ny9X9 ARG 26 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.19 2ny9X9 ARG 26 HD3 0.11 -0.06 -0.12 -0.04 3.22 3.11 2ny9X9 GLY 27 H 0.21 0.17 -0.14 -0.55 8.43 8.12 2ny9X9 GLY 27 HA2 0.08 0.34 0.38 -0.51 4.01 4.30 2ny9X9 GLY 27 HA3 0.10 0.01 0.52 -0.51 4.01 4.12 2ny9X9 GLY 28 H 0.09 0.29 0.18 -0.55 8.43 8.45 2ny9X9 GLY 28 HA2 0.04 -0.03 0.42 -0.51 4.01 3.93 2ny9X9 GLY 28 HA3 -0.06 0.05 0.24 -0.51 4.01 3.72 2ny9X9 TYR 29 H -0.28 0.46 0.18 -0.55 8.29 8.09 2ny9X9 TYR 29 HA 0.01 0.02 0.49 -0.75 4.56 4.33 2ny9X9 TYR 29 HB2 0.02 -0.11 0.19 -0.04 3.06 3.12 2ny9X9 TYR 29 HB3 0.03 0.19 -0.03 -0.04 2.98 3.12 2ny9X9 TYR 29 HD2 0.05 -0.02 -0.40 -0.04 7.15 6.74 2ny9X9 TYR 29 HE2 0.09 -0.03 -0.22 -0.04 6.85 6.65 2ny9X9 CYS 30 H 0.27 0.25 0.17 -0.55 8.50 8.64 2ny9X9 CYS 30 HA -0.09 0.26 0.88 -0.75 4.58 4.88 2ny9X9 CYS 30 HB2 -0.02 -0.16 -0.17 -0.04 2.97 2.58 2ny9X9 CYS 30 HB3 0.04 0.10 0.08 -0.04 2.97 3.14 2ny9X9 LYS 31 H -0.03 0.85 0.17 -0.55 8.42 8.86 2ny9X9 LYS 31 HA 0.14 0.09 0.84 -0.75 4.32 4.64 2ny9X9 LYS 31 HB2 0.55 0.00 -0.22 -0.04 1.87 2.16 2ny9X9 LYS 31 HB3 0.44 0.06 0.04 -0.04 1.79 2.29 2ny9X9 LYS 31 HG2 0.13 0.01 0.09 -0.04 1.46 1.65 2ny9X9 LYS 31 HG3 0.19 0.02 -0.03 -0.04 1.46 1.60 2ny9X9 LYS 31 HD2 0.12 0.03 -0.13 -0.04 1.69 1.67 2ny9X9 LYS 31 HD3 0.10 -0.06 -0.10 -0.04 1.68 1.58 2ny9X9 LYS 31 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2ny9X9 LYS 31 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2ny9X9 ASN 32 H 0.06 0.18 0.12 -0.55 8.53 8.35 2ny9X9 ASN 32 HA 0.03 0.05 0.32 -0.75 4.76 4.40 2ny9X9 ASN 32 HB2 0.10 0.23 -0.10 -0.04 2.88 3.06 2ny9X9 ASN 32 HB3 0.04 0.03 0.22 -0.04 2.79 3.04 2ny9X9 ASN 32 HD21 0.03 0.00 -0.02 -0.04 7.03 7.01 2ny9X9 ASN 32 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 2ny9X9 LYS 33 H 0.01 0.01 -0.23 -0.55 8.42 7.65 2ny9X9 LYS 33 HA -0.03 -0.02 0.20 -0.75 4.32 3.72 2ny9X9 LYS 33 HB2 -0.02 0.22 -0.08 -0.04 1.87 1.95 2ny9X9 LYS 33 HB3 -0.03 0.04 0.23 -0.04 1.79 1.99 2ny9X9 LYS 33 HG2 -0.01 -0.09 -0.13 -0.04 1.46 1.19 2ny9X9 LYS 33 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 2ny9X9 LYS 33 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2ny9X9 LYS 33 HD3 -0.03 0.16 0.13 -0.04 1.68 1.90 2ny9X9 LYS 33 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.88 2ny9X9 LYS 33 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2ny9X9 ILE 34 H -0.08 0.03 -0.51 -0.55 8.25 7.15 2ny9X9 ILE 34 HA -0.16 0.03 0.70 -0.75 4.18 4.00 2ny9X9 ILE 34 HB -0.20 0.11 0.02 -0.04 1.89 1.79 2ny9X9 ILE 34 HG12 -0.05 0.01 -0.13 -0.04 1.49 1.28 2ny9X9 ILE 34 HG13 -0.02 0.22 -0.58 -0.04 1.21 0.79 2ny9X9 ILE 34 HG23 -0.16 0.02 -0.05 -0.04 0.93 0.70 2ny9X9 ILE 34 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 2ny9X9 CYS 35 H -0.23 0.08 0.03 -0.55 8.50 7.83 2ny9X9 CYS 35 HA -0.26 0.17 0.61 -0.75 4.58 4.35 2ny9X9 CYS 35 HB2 -0.15 0.03 0.01 -0.04 2.97 2.82 2ny9X9 CYS 35 HB3 -0.18 -0.08 0.09 -0.04 2.97 2.77 2ny9X9 HIS 36 H -0.42 0.79 0.32 -0.55 8.41 8.57 2ny9X9 HIS 36 HA -0.25 0.10 0.84 -0.75 4.63 4.57 2ny9X9 HIS 36 HB2 -0.75 -0.07 -0.01 -0.04 3.26 2.39 2ny9X9 HIS 36 HB3 -0.28 0.06 0.00 -0.04 3.20 2.95 2ny9X9 HIS 36 HD2 -0.10 0.01 0.03 -0.04 6.97 6.87 2ny9X9 HIS 36 HE1 0.00 0.06 -0.03 -0.04 7.75 7.74 2ny9X9 CYS 37 H -0.22 0.13 0.11 -0.55 8.50 7.98 2ny9X9 CYS 37 HA -0.21 0.04 0.77 -0.75 4.58 4.43 2ny9X9 CYS 37 HB2 -0.80 -0.04 0.03 -0.04 2.97 2.12 2ny9X9 CYS 37 HB3 -0.60 0.16 0.17 -0.04 2.97 2.66 2ny9X9 ARG 38 H 0.10 0.45 0.10 -0.55 8.46 8.56 2ny9X9 ARG 38 HA 0.21 0.09 0.60 -0.75 4.34 4.48 2ny9X9 ARG 38 HB2 0.22 -0.02 0.01 -0.04 1.90 2.07 2ny9X9 ARG 38 HB3 0.40 0.07 -0.36 -0.04 1.80 1.88 2ny9X9 ARG 38 HG2 0.22 -0.05 -0.17 -0.04 1.67 1.63 2ny9X9 ARG 38 HG3 0.17 0.02 -0.33 -0.04 1.67 1.50 2ny9X9 ARG 38 HD2 0.16 -0.00 -0.12 -0.04 3.22 3.22 2ny9X9 ARG 38 HD3 0.42 0.01 -0.19 -0.04 3.22 3.42 2ny9X9 ASP 39 H 0.17 0.14 0.08 -0.55 8.40 8.23 2ny9X9 ASP 39 HA 0.08 0.04 0.38 -0.75 4.63 4.38 2ny9X9 ASP 39 HB2 0.14 0.11 -0.08 -0.04 2.71 2.83 2ny9X9 ASP 39 HB3 0.06 0.06 0.07 -0.04 2.70 2.84 2ny9X9 LYS 40 H 0.02 0.09 0.08 -0.55 8.42 8.06 2ny9X9 LYS 40 HA -0.25 0.11 0.66 -0.75 4.32 4.09 2ny9X9 LYS 40 HB2 -0.93 -0.02 -0.06 -0.04 1.87 0.82 2ny9X9 LYS 40 HB3 -0.18 -0.02 0.09 -0.04 1.79 1.64 2ny9X9 LYS 40 HG2 -0.30 -0.00 -0.09 -0.04 1.46 1.02 2ny9X9 LYS 40 HG3 -0.18 -0.04 -0.35 -0.04 1.46 0.86 2ny9X9 LYS 40 HD2 -0.38 0.16 -0.26 -0.04 1.69 1.17 2ny9X9 LYS 40 HD3 -1.28 -0.05 -0.22 -0.04 1.68 0.09 2ny9X9 LYS 40 HE2 -0.17 0.10 -0.10 -0.04 2.99 2.78 2ny9X9 LYS 40 HE3 -0.18 -0.03 -0.09 -0.04 2.99 2.65 2ny9X9 PHE 41 H 0.26 0.62 0.23 -0.55 8.34 8.89 2ny9X9 PHE 41 HA -0.05 0.04 0.22 -0.75 4.62 4.07 2ny9X9 PHE 41 HB2 -0.07 0.20 0.20 -0.04 3.15 3.44 2ny9X9 PHE 41 HB3 -0.04 -0.06 0.09 -0.04 3.06 3.01 2ny9X9 PHE 41 HD2 -0.03 -0.06 0.04 -0.04 7.28 7.20 2ny9X9 PHE 41 HE2 0.01 -0.06 -0.03 -0.04 7.38 7.26 2ny9X9 PHE 41 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26