============================================================================= 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 1.728 -6.000 6.798 -99.200 -91.000 HIS 28 0.900 -8.753 -0.121 9.504 -99.200 -91.000 TRP 30 1.040 -4.224 -0.957 5.861 -99.200 -91.000 TRP6 30 1.020 -2.893 -2.780 6.666 -99.200 -91.000 TYR 33 0.840 2.263 -10.057 -0.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA6 GLU 1 HA 0.00 -0.12 0.22 -0.75 4.29 3.64 1ryvA6 GLU 1 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1ryvA6 GLU 1 HB3 0.01 0.06 -0.06 -0.04 1.99 1.95 1ryvA6 GLU 1 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 1ryvA6 GLU 1 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1ryvA6 CYS 2 H 0.00 0.02 0.10 -0.55 8.50 8.08 1ryvA6 CYS 2 HA 0.00 0.34 0.83 -0.75 4.58 5.00 1ryvA6 CYS 2 HB2 0.00 -0.02 -0.00 -0.04 2.97 2.91 1ryvA6 CYS 2 HB3 0.00 0.02 -0.01 -0.04 2.97 2.94 1ryvA6 LEU 3 H 0.00 0.27 0.29 -0.55 8.37 8.39 1ryvA6 LEU 3 HA 0.01 0.19 0.75 -0.75 4.35 4.55 1ryvA6 LEU 3 HB2 0.00 -0.11 -0.01 -0.04 1.64 1.48 1ryvA6 LEU 3 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1ryvA6 LEU 3 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1ryvA6 LEU 3 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1ryvA6 LEU 3 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 1ryvA6 GLY 4 H 0.03 0.18 0.03 -0.55 8.43 8.12 1ryvA6 GLY 4 HA2 0.03 0.14 0.81 -0.51 4.01 4.48 1ryvA6 GLY 4 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 1ryvA6 PHE 5 H 0.18 0.11 0.07 -0.55 8.34 8.15 1ryvA6 PHE 5 HA -0.04 0.12 0.42 -0.75 4.62 4.37 1ryvA6 PHE 5 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1ryvA6 PHE 5 HB3 0.03 0.02 0.11 -0.04 3.06 3.18 1ryvA6 PHE 5 HD2 0.03 -0.04 -0.03 -0.04 7.28 7.20 1ryvA6 PHE 5 HE2 0.15 -0.04 0.04 -0.04 7.38 7.49 1ryvA6 PHE 5 HZ 0.28 0.02 0.02 -0.04 7.32 7.59 1ryvA6 GLY 6 H -0.51 0.37 0.29 -0.55 8.43 8.04 1ryvA6 GLY 6 HA2 0.13 -0.00 0.34 -0.51 4.01 3.97 1ryvA6 GLY 6 HA3 -0.10 0.08 0.53 -0.51 4.01 4.02 1ryvA6 LYS 7 H 0.09 0.15 0.06 -0.55 8.42 8.17 1ryvA6 LYS 7 HA 0.06 0.18 0.87 -0.75 4.32 4.68 1ryvA6 LYS 7 HB2 0.03 0.16 -0.01 -0.04 1.87 2.01 1ryvA6 LYS 7 HB3 0.04 0.08 -0.05 -0.04 1.79 1.81 1ryvA6 LYS 7 HG2 0.04 0.21 -0.17 -0.04 1.46 1.50 1ryvA6 LYS 7 HG3 0.04 0.00 -0.49 -0.04 1.46 0.97 1ryvA6 LYS 7 HD2 0.03 -0.10 0.01 -0.04 1.69 1.59 1ryvA6 LYS 7 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1ryvA6 LYS 7 HE2 0.03 0.04 0.03 -0.04 2.99 3.04 1ryvA6 LYS 7 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1ryvA6 GLY 8 H 0.07 0.14 0.14 -0.55 8.43 8.24 1ryvA6 GLY 8 HA2 0.20 0.13 0.77 -0.51 4.01 4.60 1ryvA6 GLY 8 HA3 0.08 0.03 0.43 -0.51 4.01 4.04 1ryvA6 CYS 9 H 0.11 0.41 -0.00 -0.55 8.50 8.47 1ryvA6 CYS 9 HA 0.03 0.17 0.64 -0.75 4.58 4.66 1ryvA6 CYS 9 HB2 0.01 -0.09 -0.00 -0.04 2.97 2.84 1ryvA6 CYS 9 HB3 0.01 0.07 -0.40 -0.04 2.97 2.62 1ryvA6 ASN 10 H 0.02 0.18 0.02 -0.55 8.53 8.20 1ryvA6 ASN 10 HA 0.03 0.24 0.80 -0.75 4.76 5.08 1ryvA6 ASN 10 HB2 0.02 0.08 0.02 -0.04 2.88 2.96 1ryvA6 ASN 10 HB3 0.01 -0.26 -0.14 -0.04 2.79 2.36 1ryvA6 ASN 10 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 1ryvA6 ASN 10 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 1ryvA6 PRO 11 HA 0.00 0.12 0.33 -0.51 4.44 4.38 1ryvA6 PRO 11 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 1ryvA6 PRO 11 HB3 0.02 0.05 -0.09 -0.04 2.02 1.96 1ryvA6 PRO 11 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1ryvA6 PRO 11 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1ryvA6 PRO 11 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1ryvA6 PRO 11 HD3 0.04 0.26 0.14 -0.04 3.65 4.04 1ryvA6 SER 12 H 0.01 0.10 -0.09 -0.55 8.46 7.93 1ryvA6 SER 12 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1ryvA6 SER 12 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1ryvA6 SER 12 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1ryvA6 ASN 13 H 0.01 -0.00 -0.29 -0.55 8.53 7.70 1ryvA6 ASN 13 HA 0.00 0.22 0.72 -0.75 4.76 4.95 1ryvA6 ASN 13 HB2 0.01 -0.06 -0.00 -0.04 2.88 2.78 1ryvA6 ASN 13 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1ryvA6 ASN 13 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1ryvA6 ASN 13 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1ryvA6 ASP 14 H -0.00 0.31 -0.42 -0.55 8.40 7.74 1ryvA6 ASP 14 HA -0.00 0.03 0.44 -0.75 4.63 4.35 1ryvA6 ASP 14 HB2 -0.01 -0.14 0.06 -0.04 2.71 2.57 1ryvA6 ASP 14 HB3 -0.01 0.13 0.14 -0.04 2.70 2.92 1ryvA6 GLN 15 H -0.00 0.06 0.13 -0.55 8.47 8.11 1ryvA6 GLN 15 HA -0.00 0.21 0.74 -0.75 4.36 4.55 1ryvA6 GLN 15 HB2 0.00 0.11 -0.16 -0.04 2.15 2.06 1ryvA6 GLN 15 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 1ryvA6 GLN 15 HG2 0.00 0.03 0.08 -0.04 2.40 2.47 1ryvA6 GLN 15 HG3 0.00 0.01 0.09 -0.04 2.39 2.45 1ryvA6 GLN 15 HE21 0.00 0.07 0.02 -0.04 6.97 7.02 1ryvA6 GLN 15 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1ryvA6 CYS 16 H -0.01 0.09 -0.07 -0.55 8.50 7.96 1ryvA6 CYS 16 HA -0.01 -0.06 0.59 -0.75 4.58 4.36 1ryvA6 CYS 16 HB2 -0.02 -0.08 -0.04 -0.04 2.97 2.79 1ryvA6 CYS 16 HB3 -0.01 0.11 -0.17 -0.04 2.97 2.85 1ryvA6 CYS 17 H -0.00 0.73 0.31 -0.55 8.50 8.99 1ryvA6 CYS 17 HA -0.00 0.08 0.46 -0.75 4.58 4.36 1ryvA6 CYS 17 HB2 0.00 0.27 0.11 -0.04 2.97 3.31 1ryvA6 CYS 17 HB3 -0.01 -0.20 0.03 -0.04 2.97 2.75 1ryvA6 LYS 18 H -0.00 0.20 0.18 -0.55 8.42 8.24 1ryvA6 LYS 18 HA -0.00 0.10 0.54 -0.75 4.32 4.21 1ryvA6 LYS 18 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 1ryvA6 LYS 18 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 1ryvA6 LYS 18 HG2 -0.01 -0.07 -0.09 -0.04 1.46 1.26 1ryvA6 LYS 18 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.39 1ryvA6 LYS 18 HD2 -0.00 0.04 0.08 -0.04 1.69 1.76 1ryvA6 LYS 18 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1ryvA6 LYS 18 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1ryvA6 LYS 18 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1ryvA6 SER 19 H -0.01 0.03 -0.39 -0.55 8.46 7.54 1ryvA6 SER 19 HA -0.02 0.10 0.36 -0.75 4.49 4.18 1ryvA6 SER 19 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1ryvA6 SER 19 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1ryvA6 SER 20 H -0.05 0.08 -0.23 -0.55 8.46 7.72 1ryvA6 SER 20 HA -0.18 0.21 0.65 -0.75 4.49 4.42 1ryvA6 SER 20 HB2 -0.14 -0.03 -0.05 -0.04 3.95 3.69 1ryvA6 SER 20 HB3 -0.12 -0.03 -0.10 -0.04 3.93 3.64 1ryvA6 ASN 21 H -0.02 0.03 -0.59 -0.55 8.53 7.40 1ryvA6 ASN 21 HA 0.03 0.02 0.28 -0.75 4.76 4.34 1ryvA6 ASN 21 HB2 0.07 -0.01 -0.54 -0.04 2.88 2.36 1ryvA6 ASN 21 HB3 0.23 0.01 0.21 -0.04 2.79 3.20 1ryvA6 ASN 21 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 1ryvA6 ASN 21 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1ryvA6 LEU 22 H 0.02 0.15 -0.08 -0.55 8.37 7.92 1ryvA6 LEU 22 HA 0.13 0.20 0.59 -0.75 4.35 4.52 1ryvA6 LEU 22 HB2 0.00 0.02 -0.10 -0.04 1.64 1.51 1ryvA6 LEU 22 HB3 -0.02 -0.04 -0.21 -0.04 1.64 1.32 1ryvA6 LEU 22 HG 0.04 0.10 -0.52 -0.04 1.64 1.22 1ryvA6 LEU 22 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1ryvA6 LEU 22 HD23 0.16 -0.00 -0.50 -0.04 0.89 0.51 1ryvA6 VAL 23 H -0.07 0.53 0.31 -0.55 8.24 8.47 1ryvA6 VAL 23 HA -0.05 0.17 0.87 -0.75 4.13 4.38 1ryvA6 VAL 23 HB -0.06 0.02 -0.02 -0.04 2.12 2.03 1ryvA6 VAL 23 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.74 1ryvA6 VAL 23 HG23 -0.09 -0.01 0.08 -0.04 0.95 0.89 1ryvA6 CYS 24 H -0.06 0.18 0.09 -0.55 8.50 8.16 1ryvA6 CYS 24 HA -0.15 0.19 0.50 -0.75 4.58 4.37 1ryvA6 CYS 24 HB2 -0.03 0.01 0.10 -0.04 2.97 3.01 1ryvA6 CYS 24 HB3 -0.02 -0.00 -0.39 -0.04 2.97 2.52 1ryvA6 SER 25 H -0.22 0.74 0.38 -0.55 8.46 8.80 1ryvA6 SER 25 HA -0.01 0.12 0.64 -0.75 4.49 4.49 1ryvA6 SER 25 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1ryvA6 SER 25 HB3 0.16 -0.16 0.06 -0.04 3.93 3.94 1ryvA6 ARG 26 H 0.04 0.19 0.19 -0.55 8.46 8.33 1ryvA6 ARG 26 HA 0.07 0.16 0.59 -0.75 4.34 4.40 1ryvA6 ARG 26 HB2 0.03 0.04 0.11 -0.04 1.90 2.03 1ryvA6 ARG 26 HB3 0.03 0.01 0.06 -0.04 1.80 1.87 1ryvA6 ARG 26 HG2 0.03 0.03 0.00 -0.04 1.67 1.69 1ryvA6 ARG 26 HG3 0.04 0.02 0.15 -0.04 1.67 1.84 1ryvA6 ARG 26 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1ryvA6 ARG 26 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1ryvA6 ALA 27 H 0.09 0.00 -0.08 -0.55 8.40 7.87 1ryvA6 ALA 27 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1ryvA6 ALA 27 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 1ryvA6 HIS 28 H 0.30 0.00 -0.20 -0.55 8.41 7.96 1ryvA6 HIS 28 HA -0.00 0.26 0.75 -0.75 4.63 4.88 1ryvA6 HIS 28 HB2 -0.18 -0.09 -0.04 -0.04 3.26 2.91 1ryvA6 HIS 28 HB3 -0.37 0.03 0.03 -0.04 3.20 2.86 1ryvA6 HIS 28 HD2 -0.04 0.24 -0.07 -0.04 6.97 7.05 1ryvA6 HIS 28 HE1 -0.15 -0.00 -0.04 -0.04 7.75 7.51 1ryvA6 ARG 29 H 0.23 0.05 -0.49 -0.55 8.46 7.70 1ryvA6 ARG 29 HA 0.15 0.13 0.39 -0.75 4.34 4.25 1ryvA6 ARG 29 HB2 0.10 0.07 -0.33 -0.04 1.90 1.71 1ryvA6 ARG 29 HB3 0.09 0.05 0.24 -0.04 1.80 2.14 1ryvA6 ARG 29 HG2 0.08 -0.03 0.10 -0.04 1.67 1.77 1ryvA6 ARG 29 HG3 0.09 0.07 -0.11 -0.04 1.67 1.68 1ryvA6 ARG 29 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.19 1ryvA6 ARG 29 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 1ryvA6 TRP 30 H 0.42 0.16 -0.01 -0.55 7.97 7.99 1ryvA6 TRP 30 HA -0.01 0.05 0.89 -0.75 4.62 4.79 1ryvA6 TRP 30 HB2 -0.05 -0.04 -0.18 -0.04 3.23 2.91 1ryvA6 TRP 30 HB3 -0.00 0.24 -0.42 -0.04 3.23 3.01 1ryvA6 TRP 30 HD1 0.06 -0.16 -0.25 -0.04 7.22 6.83 1ryvA6 TRP 30 HE1 0.02 -0.07 -0.10 -0.04 10.20 10.01 1ryvA6 TRP 30 HE3 -0.22 -0.10 -0.00 -0.04 7.59 7.23 1ryvA6 TRP 30 HZ2 0.04 -0.01 -0.08 -0.04 7.44 7.36 1ryvA6 TRP 30 HZ3 -0.83 -0.05 0.09 -0.04 7.13 6.30 1ryvA6 TRP 30 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 1ryvA6 CYS 31 H -0.03 0.54 0.26 -0.55 8.50 8.72 1ryvA6 CYS 31 HA -0.39 0.27 0.79 -0.75 4.58 4.50 1ryvA6 CYS 31 HB2 -0.08 0.09 0.04 -0.04 2.97 2.98 1ryvA6 CYS 31 HB3 -0.13 0.15 -0.05 -0.04 2.97 2.90 1ryvA6 LYS 32 H -0.47 0.59 0.35 -0.55 8.42 8.34 1ryvA6 LYS 32 HA -0.30 0.09 0.82 -0.75 4.32 4.17 1ryvA6 LYS 32 HB2 -0.19 0.02 0.01 -0.04 1.87 1.67 1ryvA6 LYS 32 HB3 -2.16 0.02 -0.23 -0.04 1.79 -0.63 1ryvA6 LYS 32 HG2 -0.58 -0.01 -0.03 -0.04 1.46 0.80 1ryvA6 LYS 32 HG3 -0.29 -0.01 0.04 -0.04 1.46 1.16 1ryvA6 LYS 32 HD2 -0.06 0.00 -0.10 -0.04 1.69 1.50 1ryvA6 LYS 32 HD3 -0.01 0.04 -0.25 -0.04 1.68 1.42 1ryvA6 LYS 32 HE2 0.35 0.03 -0.08 -0.04 2.99 3.26 1ryvA6 LYS 32 HE3 0.23 -0.05 -0.07 -0.04 2.99 3.05 1ryvA6 TYR 33 H 0.34 0.16 0.09 -0.55 8.29 8.33 1ryvA6 TYR 33 HA -0.03 0.24 0.86 -0.75 4.56 4.86 1ryvA6 TYR 33 HB2 -0.04 -0.05 -0.02 -0.04 3.06 2.91 1ryvA6 TYR 33 HB3 -0.12 -0.03 0.22 -0.04 2.98 3.01 1ryvA6 TYR 33 HD2 -0.07 0.04 0.00 -0.04 7.15 7.09 1ryvA6 TYR 33 HE2 -0.04 0.03 0.02 -0.04 6.85 6.81 1ryvA6 GLU 34 H -0.15 0.27 0.01 -0.55 8.60 8.18 1ryvA6 GLU 34 HA -0.18 0.18 0.89 -0.75 4.29 4.42 1ryvA6 GLU 34 HB2 -0.06 -0.07 -0.11 -0.04 2.09 1.82 1ryvA6 GLU 34 HB3 -0.09 0.01 0.17 -0.04 1.99 2.04 1ryvA6 GLU 34 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1ryvA6 GLU 34 HG3 -0.07 0.04 -0.08 -0.04 2.34 2.20 1ryvA6 ILE 35 H -0.39 0.26 -0.05 -0.55 8.25 7.52 1ryvA6 ILE 35 HA -0.18 0.25 0.70 -0.75 4.18 4.19 1ryvA6 ILE 35 HB -0.61 0.04 -0.22 -0.04 1.89 1.06 1ryvA6 ILE 35 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.39 1ryvA6 ILE 35 HG13 -0.10 -0.01 0.05 -0.04 1.21 1.12 1ryvA6 ILE 35 HG23 -0.27 0.01 0.01 -0.04 0.93 0.63 1ryvA6 ILE 35 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.80