============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 0.490 -4.036 8.041 -99.200 -91.000 HIS 28 0.900 -9.549 1.012 6.927 -99.200 -91.000 TRP 30 1.040 -4.720 -0.349 4.887 -99.200 -91.000 TRP6 30 1.020 -3.552 -1.455 6.660 -99.200 -91.000 TYR 33 0.840 2.550 -9.540 3.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA10 GLU 1 HA 0.01 -0.07 0.15 -0.75 4.29 3.62 1ryvA10 GLU 1 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1ryvA10 GLU 1 HB3 0.01 0.09 -0.06 -0.04 1.99 1.99 1ryvA10 GLU 1 HG2 0.01 -0.10 0.09 -0.04 2.34 2.30 1ryvA10 GLU 1 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 1ryvA10 CYS 2 H 0.01 0.01 0.07 -0.55 8.50 8.03 1ryvA10 CYS 2 HA 0.00 0.11 0.43 -0.75 4.58 4.37 1ryvA10 CYS 2 HB2 0.00 0.01 0.06 -0.04 2.97 3.00 1ryvA10 CYS 2 HB3 0.01 -0.06 0.07 -0.04 2.97 2.95 1ryvA10 LEU 3 H 0.00 0.33 0.17 -0.55 8.37 8.32 1ryvA10 LEU 3 HA 0.02 0.09 0.52 -0.75 4.35 4.22 1ryvA10 LEU 3 HB2 0.00 0.10 0.13 -0.04 1.64 1.84 1ryvA10 LEU 3 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1ryvA10 LEU 3 HG 0.01 0.04 0.04 -0.04 1.64 1.69 1ryvA10 LEU 3 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1ryvA10 LEU 3 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1ryvA10 GLY 4 H 0.03 0.23 0.07 -0.55 8.43 8.22 1ryvA10 GLY 4 HA2 0.03 -0.02 0.49 -0.51 4.01 4.00 1ryvA10 GLY 4 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 1ryvA10 PHE 5 H 0.20 0.08 0.08 -0.55 8.34 8.15 1ryvA10 PHE 5 HA -0.11 0.12 0.48 -0.75 4.62 4.36 1ryvA10 PHE 5 HB2 0.02 -0.03 0.06 -0.04 3.15 3.15 1ryvA10 PHE 5 HB3 0.05 0.01 0.10 -0.04 3.06 3.18 1ryvA10 PHE 5 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.12 1ryvA10 PHE 5 HE2 -0.07 -0.08 0.07 -0.04 7.38 7.26 1ryvA10 PHE 5 HZ 0.31 -0.00 0.02 -0.04 7.32 7.61 1ryvA10 GLY 6 H -0.50 0.32 0.24 -0.55 8.43 7.94 1ryvA10 GLY 6 HA2 0.29 -0.01 0.30 -0.51 4.01 4.08 1ryvA10 GLY 6 HA3 -0.04 0.12 0.63 -0.51 4.01 4.22 1ryvA10 LYS 7 H 0.10 0.08 0.08 -0.55 8.42 8.13 1ryvA10 LYS 7 HA 0.08 0.17 0.83 -0.75 4.32 4.64 1ryvA10 LYS 7 HB2 0.03 0.16 -0.16 -0.04 1.87 1.85 1ryvA10 LYS 7 HB3 0.04 0.06 -0.11 -0.04 1.79 1.74 1ryvA10 LYS 7 HG2 0.04 0.09 -0.62 -0.04 1.46 0.93 1ryvA10 LYS 7 HG3 0.03 -0.14 -0.12 -0.04 1.46 1.19 1ryvA10 LYS 7 HD2 0.04 0.01 0.06 -0.04 1.69 1.75 1ryvA10 LYS 7 HD3 0.04 0.10 0.08 -0.04 1.68 1.86 1ryvA10 LYS 7 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1ryvA10 LYS 7 HE3 0.02 0.04 -0.04 -0.04 2.99 2.98 1ryvA10 GLY 8 H 0.09 0.15 0.13 -0.55 8.43 8.25 1ryvA10 GLY 8 HA2 0.21 0.16 0.85 -0.51 4.01 4.71 1ryvA10 GLY 8 HA3 0.10 0.03 0.41 -0.51 4.01 4.04 1ryvA10 CYS 9 H 0.11 0.41 0.11 -0.55 8.50 8.58 1ryvA10 CYS 9 HA 0.04 0.16 0.72 -0.75 4.58 4.74 1ryvA10 CYS 9 HB2 0.01 0.00 0.03 -0.04 2.97 2.98 1ryvA10 CYS 9 HB3 0.02 0.02 -0.33 -0.04 2.97 2.64 1ryvA10 ASN 10 H 0.02 0.18 0.10 -0.55 8.53 8.28 1ryvA10 ASN 10 HA 0.03 0.18 0.58 -0.75 4.76 4.80 1ryvA10 ASN 10 HB2 0.01 0.13 0.11 -0.04 2.88 3.09 1ryvA10 ASN 10 HB3 0.01 -0.21 -0.01 -0.04 2.79 2.54 1ryvA10 ASN 10 HD21 0.01 0.03 0.03 -0.04 7.03 7.07 1ryvA10 ASN 10 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 1ryvA10 PRO 11 HA 0.02 0.13 0.34 -0.51 4.44 4.42 1ryvA10 PRO 11 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 1ryvA10 PRO 11 HB3 0.03 0.09 0.03 -0.04 2.02 2.12 1ryvA10 PRO 11 HG2 0.01 -0.06 0.13 -0.04 2.03 2.07 1ryvA10 PRO 11 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 1ryvA10 PRO 11 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 1ryvA10 PRO 11 HD3 0.03 0.27 0.20 -0.04 3.65 4.11 1ryvA10 SER 12 H 0.01 0.12 -0.03 -0.55 8.46 8.01 1ryvA10 SER 12 HA 0.00 0.10 0.44 -0.75 4.49 4.28 1ryvA10 SER 12 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 1ryvA10 SER 12 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1ryvA10 ASN 13 H 0.01 -0.03 -0.41 -0.55 8.53 7.55 1ryvA10 ASN 13 HA 0.00 0.20 0.65 -0.75 4.76 4.86 1ryvA10 ASN 13 HB2 0.01 -0.10 0.07 -0.04 2.88 2.82 1ryvA10 ASN 13 HB3 0.00 0.02 0.14 -0.04 2.79 2.92 1ryvA10 ASN 13 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1ryvA10 ASN 13 HD22 0.00 0.00 -0.03 -0.04 7.74 7.68 1ryvA10 ASP 14 H -0.00 0.31 -0.40 -0.55 8.40 7.75 1ryvA10 ASP 14 HA -0.01 0.08 0.40 -0.75 4.63 4.35 1ryvA10 ASP 14 HB2 -0.01 0.18 0.13 -0.04 2.71 2.96 1ryvA10 ASP 14 HB3 -0.02 -0.00 0.18 -0.04 2.70 2.82 1ryvA10 GLN 15 H -0.01 0.13 0.19 -0.55 8.47 8.24 1ryvA10 GLN 15 HA -0.01 0.20 0.79 -0.75 4.36 4.59 1ryvA10 GLN 15 HB2 0.00 0.10 0.05 -0.04 2.15 2.27 1ryvA10 GLN 15 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 1ryvA10 GLN 15 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.44 1ryvA10 GLN 15 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 1ryvA10 GLN 15 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 1ryvA10 GLN 15 HE22 0.00 0.03 0.01 -0.04 7.69 7.70 1ryvA10 CYS 16 H -0.03 0.05 -0.29 -0.55 8.50 7.69 1ryvA10 CYS 16 HA -0.03 0.25 0.55 -0.75 4.58 4.59 1ryvA10 CYS 16 HB2 -0.06 0.09 -0.05 -0.04 2.97 2.91 1ryvA10 CYS 16 HB3 -0.08 -0.01 -0.13 -0.04 2.97 2.71 1ryvA10 CYS 17 H -0.02 0.54 0.21 -0.55 8.50 8.68 1ryvA10 CYS 17 HA -0.02 0.06 0.40 -0.75 4.58 4.27 1ryvA10 CYS 17 HB2 -0.00 0.13 0.03 -0.04 2.97 3.08 1ryvA10 CYS 17 HB3 -0.01 -0.21 -0.04 -0.04 2.97 2.67 1ryvA10 LYS 18 H -0.03 0.21 0.14 -0.55 8.42 8.18 1ryvA10 LYS 18 HA -0.07 0.07 0.59 -0.75 4.32 4.16 1ryvA10 LYS 18 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1ryvA10 LYS 18 HB3 -0.04 0.02 0.16 -0.04 1.79 1.89 1ryvA10 LYS 18 HG2 -0.05 0.05 -0.08 -0.04 1.46 1.34 1ryvA10 LYS 18 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 1ryvA10 LYS 18 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 1ryvA10 LYS 18 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.60 1ryvA10 LYS 18 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.97 1ryvA10 LYS 18 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1ryvA10 SER 19 H -0.03 0.06 -0.53 -0.55 8.46 7.41 1ryvA10 SER 19 HA -0.02 0.13 0.44 -0.75 4.49 4.28 1ryvA10 SER 19 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1ryvA10 SER 19 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1ryvA10 SER 20 H -0.07 0.09 -0.24 -0.55 8.46 7.69 1ryvA10 SER 20 HA -0.05 0.24 0.75 -0.75 4.49 4.68 1ryvA10 SER 20 HB2 0.01 -0.09 -0.08 -0.04 3.95 3.75 1ryvA10 SER 20 HB3 -0.08 0.02 0.01 -0.04 3.93 3.84 1ryvA10 ASN 21 H -0.14 0.14 -0.51 -0.55 8.53 7.48 1ryvA10 ASN 21 HA -0.15 0.03 0.28 -0.75 4.76 4.16 1ryvA10 ASN 21 HB2 -0.17 -0.01 -0.26 -0.04 2.88 2.40 1ryvA10 ASN 21 HB3 -0.36 0.08 0.18 -0.04 2.79 2.64 1ryvA10 ASN 21 HD21 -0.08 0.03 -0.01 -0.04 7.03 6.92 1ryvA10 ASN 21 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.59 1ryvA10 LEU 22 H -0.15 0.22 -0.01 -0.55 8.37 7.87 1ryvA10 LEU 22 HA -0.24 0.36 0.81 -0.75 4.35 4.52 1ryvA10 LEU 22 HB2 -0.10 0.12 -0.02 -0.04 1.64 1.60 1ryvA10 LEU 22 HB3 -0.13 -0.07 -0.17 -0.04 1.64 1.23 1ryvA10 LEU 22 HG -0.27 0.10 -0.68 -0.04 1.64 0.75 1ryvA10 LEU 22 HD13 -0.02 -0.06 -0.18 -0.04 0.93 0.63 1ryvA10 LEU 22 HD23 0.05 -0.03 -0.45 -0.04 0.89 0.42 1ryvA10 VAL 23 H -0.17 0.61 0.29 -0.55 8.24 8.43 1ryvA10 VAL 23 HA -0.09 0.17 0.84 -0.75 4.13 4.30 1ryvA10 VAL 23 HB -0.05 0.03 -0.01 -0.04 2.12 2.04 1ryvA10 VAL 23 HG13 -0.08 0.03 -0.26 -0.04 0.97 0.62 1ryvA10 VAL 23 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1ryvA10 CYS 24 H -0.05 0.17 0.08 -0.55 8.50 8.15 1ryvA10 CYS 24 HA -0.10 0.39 0.51 -0.75 4.58 4.63 1ryvA10 CYS 24 HB2 -0.02 -0.04 -0.00 -0.04 2.97 2.87 1ryvA10 CYS 24 HB3 0.02 0.03 -0.21 -0.04 2.97 2.77 1ryvA10 SER 25 H 0.05 0.32 0.28 -0.55 8.46 8.57 1ryvA10 SER 25 HA 0.08 0.14 0.50 -0.75 4.49 4.46 1ryvA10 SER 25 HB2 0.21 -0.00 0.17 -0.04 3.95 4.28 1ryvA10 SER 25 HB3 0.23 0.18 0.16 -0.04 3.93 4.46 1ryvA10 ARG 26 H 0.08 0.16 0.19 -0.55 8.46 8.34 1ryvA10 ARG 26 HA 0.06 0.20 0.59 -0.75 4.34 4.43 1ryvA10 ARG 26 HB2 0.03 0.05 0.11 -0.04 1.90 2.05 1ryvA10 ARG 26 HB3 0.04 0.04 0.10 -0.04 1.80 1.94 1ryvA10 ARG 26 HG2 0.04 0.03 0.07 -0.04 1.67 1.76 1ryvA10 ARG 26 HG3 0.06 -0.15 0.05 -0.04 1.67 1.59 1ryvA10 ARG 26 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 1ryvA10 ARG 26 HD3 0.02 0.04 -0.10 -0.04 3.22 3.14 1ryvA10 ALA 27 H 0.12 -0.07 -0.06 -0.55 8.40 7.83 1ryvA10 ALA 27 HA 0.00 0.21 0.64 -0.75 4.34 4.44 1ryvA10 ALA 27 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 1ryvA10 HIS 28 H 0.25 -0.06 -0.02 -0.55 8.41 8.04 1ryvA10 HIS 28 HA -0.04 0.22 0.60 -0.75 4.63 4.66 1ryvA10 HIS 28 HB2 0.06 -0.10 0.06 -0.04 3.26 3.24 1ryvA10 HIS 28 HB3 -0.40 0.03 -0.11 -0.04 3.20 2.68 1ryvA10 HIS 28 HD2 -0.08 -0.05 -0.06 -0.04 6.97 6.74 1ryvA10 HIS 28 HE1 -0.21 0.01 -0.02 -0.04 7.75 7.49 1ryvA10 ARG 29 H 0.23 -0.07 -0.40 -0.55 8.46 7.67 1ryvA10 ARG 29 HA 0.15 0.25 0.30 -0.75 4.34 4.29 1ryvA10 ARG 29 HB2 0.09 0.13 -0.46 -0.04 1.90 1.62 1ryvA10 ARG 29 HB3 0.09 0.05 0.21 -0.04 1.80 2.11 1ryvA10 ARG 29 HG2 0.07 0.07 -0.00 -0.04 1.67 1.77 1ryvA10 ARG 29 HG3 0.05 0.05 -0.29 -0.04 1.67 1.44 1ryvA10 ARG 29 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1ryvA10 ARG 29 HD3 0.04 -0.08 0.04 -0.04 3.22 3.17 1ryvA10 TRP 30 H 0.47 -0.04 0.04 -0.55 7.97 7.89 1ryvA10 TRP 30 HA -0.00 0.17 0.86 -0.75 4.62 4.89 1ryvA10 TRP 30 HB2 -0.06 -0.03 -0.24 -0.04 3.23 2.86 1ryvA10 TRP 30 HB3 0.02 0.19 -0.51 -0.04 3.23 2.88 1ryvA10 TRP 30 HD1 0.08 -0.23 -0.11 -0.04 7.22 6.92 1ryvA10 TRP 30 HE1 0.01 -0.05 -0.05 -0.04 10.20 10.06 1ryvA10 TRP 30 HE3 -0.27 -0.12 -0.03 -0.04 7.59 7.13 1ryvA10 TRP 30 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 1ryvA10 TRP 30 HZ3 -0.96 -0.02 0.04 -0.04 7.13 6.15 1ryvA10 TRP 30 HH2 -0.16 -0.01 0.02 -0.04 7.19 6.99 1ryvA10 CYS 31 H -0.06 0.61 0.24 -0.55 8.50 8.74 1ryvA10 CYS 31 HA -0.30 0.11 0.26 -0.75 4.58 3.89 1ryvA10 CYS 31 HB2 -0.16 -0.03 0.25 -0.04 2.97 2.99 1ryvA10 CYS 31 HB3 -0.14 -0.05 -0.08 -0.04 2.97 2.66 1ryvA10 LYS 32 H -0.43 0.61 0.42 -0.55 8.42 8.47 1ryvA10 LYS 32 HA -0.41 0.09 0.87 -0.75 4.32 4.11 1ryvA10 LYS 32 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 1ryvA10 LYS 32 HB3 -1.25 -0.03 -0.15 -0.04 1.79 0.32 1ryvA10 LYS 32 HG2 -0.19 -0.11 0.06 -0.04 1.46 1.18 1ryvA10 LYS 32 HG3 -0.22 0.02 0.18 -0.04 1.46 1.40 1ryvA10 LYS 32 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.55 1ryvA10 LYS 32 HD3 0.07 0.08 -0.05 -0.04 1.68 1.74 1ryvA10 LYS 32 HE2 0.15 0.01 0.01 -0.04 2.99 3.11 1ryvA10 LYS 32 HE3 0.21 -0.08 0.02 -0.04 2.99 3.09 1ryvA10 TYR 33 H 0.17 0.06 0.13 -0.55 8.29 8.11 1ryvA10 TYR 33 HA -0.11 0.26 0.53 -0.75 4.56 4.48 1ryvA10 TYR 33 HB2 -0.20 -0.08 0.14 -0.04 3.06 2.88 1ryvA10 TYR 33 HB3 -0.08 0.08 -0.05 -0.04 2.98 2.89 1ryvA10 TYR 33 HD2 -0.22 -0.03 0.04 -0.04 7.15 6.90 1ryvA10 TYR 33 HE2 -0.11 -0.07 0.03 -0.04 6.85 6.66 1ryvA10 GLU 34 H -0.15 0.21 0.20 -0.55 8.60 8.32 1ryvA10 GLU 34 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 1ryvA10 GLU 34 HB2 0.07 0.00 0.22 -0.04 2.09 2.34 1ryvA10 GLU 34 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1ryvA10 GLU 34 HG2 -0.11 0.03 0.07 -0.04 2.34 2.29 1ryvA10 GLU 34 HG3 -0.14 0.08 0.12 -0.04 2.34 2.36 1ryvA10 ILE 35 H 0.03 0.11 0.14 -0.55 8.25 7.99 1ryvA10 ILE 35 HA 0.07 0.15 0.36 -0.75 4.18 4.00 1ryvA10 ILE 35 HB 0.08 0.07 0.07 -0.04 1.89 2.06 1ryvA10 ILE 35 HG12 0.06 -0.01 0.04 -0.04 1.49 1.54 1ryvA10 ILE 35 HG13 0.07 0.03 0.04 -0.04 1.21 1.31 1ryvA10 ILE 35 HG23 0.04 -0.01 0.06 -0.04 0.93 0.98 1ryvA10 ILE 35 HD13 0.10 -0.01 0.02 -0.04 0.88 0.94