============================================================================= 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 0.205 -5.721 6.610 -99.200 -91.000 HIS 28 0.900 -10.708 -0.300 7.828 -99.200 -91.000 TRP 30 1.040 -5.411 -1.391 4.923 -99.200 -91.000 TRP6 30 1.020 -4.065 -3.048 6.010 -99.200 -91.000 TYR 33 0.840 2.476 -9.989 0.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA9 GLU 1 HA 0.01 -0.05 0.18 -0.75 4.29 3.68 1ryvA9 GLU 1 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1ryvA9 GLU 1 HB3 0.00 0.00 0.14 -0.04 1.99 2.09 1ryvA9 GLU 1 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1ryvA9 GLU 1 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1ryvA9 CYS 2 H 0.01 0.17 0.13 -0.55 8.50 8.26 1ryvA9 CYS 2 HA 0.00 0.31 0.74 -0.75 4.58 4.88 1ryvA9 CYS 2 HB2 0.00 -0.02 -0.07 -0.04 2.97 2.84 1ryvA9 CYS 2 HB3 0.01 0.07 -0.32 -0.04 2.97 2.68 1ryvA9 LEU 3 H 0.00 0.40 0.25 -0.55 8.37 8.47 1ryvA9 LEU 3 HA 0.01 0.14 0.71 -0.75 4.35 4.46 1ryvA9 LEU 3 HB2 -0.01 -0.12 -0.05 -0.04 1.64 1.42 1ryvA9 LEU 3 HB3 -0.00 0.08 -0.06 -0.04 1.64 1.62 1ryvA9 LEU 3 HG 0.00 0.01 -0.30 -0.04 1.64 1.31 1ryvA9 LEU 3 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 1ryvA9 LEU 3 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1ryvA9 GLY 4 H 0.03 0.14 0.05 -0.55 8.43 8.11 1ryvA9 GLY 4 HA2 0.06 0.13 0.69 -0.51 4.01 4.38 1ryvA9 GLY 4 HA3 0.07 0.06 0.28 -0.51 4.01 3.91 1ryvA9 PHE 5 H 0.21 0.11 0.07 -0.55 8.34 8.17 1ryvA9 PHE 5 HA -0.06 0.12 0.42 -0.75 4.62 4.35 1ryvA9 PHE 5 HB2 0.01 0.03 0.01 -0.04 3.15 3.16 1ryvA9 PHE 5 HB3 0.04 0.00 0.11 -0.04 3.06 3.17 1ryvA9 PHE 5 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.13 1ryvA9 PHE 5 HE2 0.10 -0.10 0.07 -0.04 7.38 7.41 1ryvA9 PHE 5 HZ 0.38 0.00 0.03 -0.04 7.32 7.69 1ryvA9 GLY 6 H -0.63 0.46 0.27 -0.55 8.43 7.98 1ryvA9 GLY 6 HA2 0.29 -0.01 0.33 -0.51 4.01 4.11 1ryvA9 GLY 6 HA3 0.01 0.11 0.61 -0.51 4.01 4.22 1ryvA9 LYS 7 H 0.11 0.09 0.11 -0.55 8.42 8.17 1ryvA9 LYS 7 HA 0.07 0.16 0.77 -0.75 4.32 4.57 1ryvA9 LYS 7 HB2 0.02 0.10 -0.32 -0.04 1.87 1.63 1ryvA9 LYS 7 HB3 0.03 -0.02 -0.10 -0.04 1.79 1.65 1ryvA9 LYS 7 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1ryvA9 LYS 7 HG3 0.04 0.17 0.03 -0.04 1.46 1.66 1ryvA9 LYS 7 HD2 0.04 0.00 -0.23 -0.04 1.69 1.46 1ryvA9 LYS 7 HD3 0.03 -0.12 0.01 -0.04 1.68 1.56 1ryvA9 LYS 7 HE2 0.03 0.06 -0.02 -0.04 2.99 3.03 1ryvA9 LYS 7 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1ryvA9 GLY 8 H 0.08 0.15 0.12 -0.55 8.43 8.23 1ryvA9 GLY 8 HA2 0.19 0.18 0.80 -0.51 4.01 4.67 1ryvA9 GLY 8 HA3 0.09 0.02 0.43 -0.51 4.01 4.04 1ryvA9 CYS 9 H 0.09 0.27 0.12 -0.55 8.50 8.43 1ryvA9 CYS 9 HA 0.03 0.15 0.73 -0.75 4.58 4.74 1ryvA9 CYS 9 HB2 0.01 0.00 -0.03 -0.04 2.97 2.91 1ryvA9 CYS 9 HB3 0.01 0.04 -0.27 -0.04 2.97 2.70 1ryvA9 ASN 10 H 0.01 0.16 0.04 -0.55 8.53 8.20 1ryvA9 ASN 10 HA 0.02 0.16 0.51 -0.75 4.76 4.69 1ryvA9 ASN 10 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1ryvA9 ASN 10 HB3 0.01 -0.29 -0.09 -0.04 2.79 2.37 1ryvA9 ASN 10 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 1ryvA9 ASN 10 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1ryvA9 PRO 11 HA -0.01 0.12 0.31 -0.51 4.44 4.35 1ryvA9 PRO 11 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 1ryvA9 PRO 11 HB3 0.01 0.05 -0.08 -0.04 2.02 1.96 1ryvA9 PRO 11 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1ryvA9 PRO 11 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 1ryvA9 PRO 11 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1ryvA9 PRO 11 HD3 0.03 0.27 0.19 -0.04 3.65 4.10 1ryvA9 SER 12 H 0.00 0.09 -0.10 -0.55 8.46 7.91 1ryvA9 SER 12 HA -0.00 0.10 0.43 -0.75 4.49 4.27 1ryvA9 SER 12 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 1ryvA9 SER 12 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1ryvA9 ASN 13 H 0.00 -0.02 -0.37 -0.55 8.53 7.58 1ryvA9 ASN 13 HA -0.00 0.22 0.71 -0.75 4.76 4.93 1ryvA9 ASN 13 HB2 0.00 -0.04 -0.03 -0.04 2.88 2.77 1ryvA9 ASN 13 HB3 0.00 -0.05 0.14 -0.04 2.79 2.84 1ryvA9 ASN 13 HD21 0.00 -0.06 0.08 -0.04 7.03 7.02 1ryvA9 ASN 13 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1ryvA9 ASP 14 H -0.01 0.31 -0.44 -0.55 8.40 7.71 1ryvA9 ASP 14 HA -0.01 0.03 0.54 -0.75 4.63 4.43 1ryvA9 ASP 14 HB2 -0.03 0.10 0.09 -0.04 2.71 2.83 1ryvA9 ASP 14 HB3 -0.02 0.08 0.19 -0.04 2.70 2.91 1ryvA9 GLN 15 H -0.01 0.17 0.10 -0.55 8.47 8.18 1ryvA9 GLN 15 HA -0.01 0.23 0.80 -0.75 4.36 4.63 1ryvA9 GLN 15 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 1ryvA9 GLN 15 HB3 -0.00 0.08 0.19 -0.04 2.02 2.24 1ryvA9 GLN 15 HG2 -0.00 0.04 -0.40 -0.04 2.40 2.00 1ryvA9 GLN 15 HG3 -0.00 -0.01 -0.05 -0.04 2.39 2.29 1ryvA9 GLN 15 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1ryvA9 GLN 15 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1ryvA9 CYS 16 H -0.02 0.15 -0.36 -0.55 8.50 7.71 1ryvA9 CYS 16 HA -0.01 -0.07 0.56 -0.75 4.58 4.30 1ryvA9 CYS 16 HB2 -0.04 -0.11 -0.09 -0.04 2.97 2.68 1ryvA9 CYS 16 HB3 -0.03 0.24 -0.18 -0.04 2.97 2.96 1ryvA9 CYS 17 H 0.01 0.60 0.22 -0.55 8.50 8.78 1ryvA9 CYS 17 HA 0.00 0.07 0.43 -0.75 4.58 4.33 1ryvA9 CYS 17 HB2 0.02 0.18 0.10 -0.04 2.97 3.23 1ryvA9 CYS 17 HB3 0.02 -0.18 0.01 -0.04 2.97 2.78 1ryvA9 LYS 18 H 0.00 0.22 0.22 -0.55 8.42 8.31 1ryvA9 LYS 18 HA -0.01 0.08 0.46 -0.75 4.32 4.09 1ryvA9 LYS 18 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 1ryvA9 LYS 18 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1ryvA9 LYS 18 HG2 -0.01 -0.03 0.14 -0.04 1.46 1.51 1ryvA9 LYS 18 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 1ryvA9 LYS 18 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1ryvA9 LYS 18 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1ryvA9 LYS 18 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ryvA9 LYS 18 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1ryvA9 SER 19 H 0.01 0.05 -0.27 -0.55 8.46 7.70 1ryvA9 SER 19 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1ryvA9 SER 19 HB2 0.01 0.05 -0.00 -0.04 3.95 3.97 1ryvA9 SER 19 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1ryvA9 SER 20 H 0.03 0.15 -0.40 -0.55 8.46 7.69 1ryvA9 SER 20 HA 0.07 0.18 0.65 -0.75 4.49 4.63 1ryvA9 SER 20 HB2 0.04 -0.06 -0.05 -0.04 3.95 3.84 1ryvA9 SER 20 HB3 0.07 0.03 -0.09 -0.04 3.93 3.90 1ryvA9 ASN 21 H 0.03 0.27 -0.56 -0.55 8.53 7.73 1ryvA9 ASN 21 HA -0.04 0.02 0.32 -0.75 4.76 4.30 1ryvA9 ASN 21 HB2 0.10 -0.01 -0.51 -0.04 2.88 2.42 1ryvA9 ASN 21 HB3 -0.31 -0.05 0.29 -0.04 2.79 2.67 1ryvA9 ASN 21 HD21 -0.31 0.00 0.08 -0.04 7.03 6.77 1ryvA9 ASN 21 HD22 -0.12 -0.03 0.02 -0.04 7.74 7.57 1ryvA9 LEU 22 H -0.02 0.22 -0.06 -0.55 8.37 7.96 1ryvA9 LEU 22 HA -0.03 0.32 0.89 -0.75 4.35 4.78 1ryvA9 LEU 22 HB2 0.01 0.02 -0.12 -0.04 1.64 1.50 1ryvA9 LEU 22 HB3 -0.02 -0.05 -0.27 -0.04 1.64 1.26 1ryvA9 LEU 22 HG 0.13 0.11 -0.83 -0.04 1.64 1.02 1ryvA9 LEU 22 HD13 0.11 -0.02 -0.22 -0.04 0.93 0.76 1ryvA9 LEU 22 HD23 0.24 0.00 -0.39 -0.04 0.89 0.70 1ryvA9 VAL 23 H -0.14 0.67 0.30 -0.55 8.24 8.52 1ryvA9 VAL 23 HA -0.09 0.15 0.81 -0.75 4.13 4.26 1ryvA9 VAL 23 HB -0.08 0.04 -0.03 -0.04 2.12 2.01 1ryvA9 VAL 23 HG13 -0.08 0.02 -0.26 -0.04 0.97 0.60 1ryvA9 VAL 23 HG23 -0.13 -0.01 -0.07 -0.04 0.95 0.70 1ryvA9 CYS 24 H -0.08 0.18 0.09 -0.55 8.50 8.13 1ryvA9 CYS 24 HA -0.21 0.27 0.54 -0.75 4.58 4.43 1ryvA9 CYS 24 HB2 -0.05 -0.05 -0.01 -0.04 2.97 2.82 1ryvA9 CYS 24 HB3 -0.03 -0.03 -0.20 -0.04 2.97 2.67 1ryvA9 SER 25 H -0.22 0.61 0.38 -0.55 8.46 8.68 1ryvA9 SER 25 HA -0.00 0.17 0.71 -0.75 4.49 4.62 1ryvA9 SER 25 HB2 -0.10 0.13 0.13 -0.04 3.95 4.07 1ryvA9 SER 25 HB3 0.22 -0.20 0.04 -0.04 3.93 3.95 1ryvA9 ARG 26 H 0.05 0.21 0.18 -0.55 8.46 8.35 1ryvA9 ARG 26 HA 0.06 0.15 0.57 -0.75 4.34 4.37 1ryvA9 ARG 26 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 1ryvA9 ARG 26 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 1ryvA9 ARG 26 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1ryvA9 ARG 26 HG3 0.02 0.00 -0.07 -0.04 1.67 1.58 1ryvA9 ARG 26 HD2 0.01 0.04 0.01 -0.04 3.22 3.23 1ryvA9 ARG 26 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1ryvA9 ALA 27 H 0.13 0.01 -0.16 -0.55 8.40 7.82 1ryvA9 ALA 27 HA 0.01 0.11 0.39 -0.75 4.34 4.09 1ryvA9 ALA 27 HB3 0.16 0.00 0.05 -0.04 1.41 1.59 1ryvA9 HIS 28 H 0.35 -0.00 -0.25 -0.55 8.41 7.96 1ryvA9 HIS 28 HA 0.00 0.25 0.72 -0.75 4.63 4.85 1ryvA9 HIS 28 HB2 -0.19 -0.10 -0.11 -0.04 3.26 2.83 1ryvA9 HIS 28 HB3 -0.37 0.01 -0.01 -0.04 3.20 2.79 1ryvA9 HIS 28 HD2 -0.14 -0.06 -0.15 -0.04 6.97 6.58 1ryvA9 HIS 28 HE1 -0.10 -0.01 -0.00 -0.04 7.75 7.60 1ryvA9 ARG 29 H 0.19 0.05 -0.25 -0.55 8.46 7.90 1ryvA9 ARG 29 HA 0.13 0.11 0.38 -0.75 4.34 4.21 1ryvA9 ARG 29 HB2 0.10 0.07 -0.46 -0.04 1.90 1.57 1ryvA9 ARG 29 HB3 0.09 -0.01 0.20 -0.04 1.80 2.04 1ryvA9 ARG 29 HG2 0.06 -0.01 0.08 -0.04 1.67 1.75 1ryvA9 ARG 29 HG3 0.05 0.04 -0.07 -0.04 1.67 1.64 1ryvA9 ARG 29 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 1ryvA9 ARG 29 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1ryvA9 TRP 30 H 0.43 0.13 -0.00 -0.55 7.97 7.98 1ryvA9 TRP 30 HA -0.03 0.09 0.88 -0.75 4.62 4.81 1ryvA9 TRP 30 HB2 -0.09 -0.08 -0.21 -0.04 3.23 2.81 1ryvA9 TRP 30 HB3 -0.02 0.22 -0.44 -0.04 3.23 2.96 1ryvA9 TRP 30 HD1 0.05 -0.18 -0.19 -0.04 7.22 6.86 1ryvA9 TRP 30 HE1 0.04 -0.06 -0.09 -0.04 10.20 10.05 1ryvA9 TRP 30 HE3 -0.31 -0.15 0.02 -0.04 7.59 7.10 1ryvA9 TRP 30 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1ryvA9 TRP 30 HZ3 -1.09 -0.02 0.07 -0.04 7.13 6.05 1ryvA9 TRP 30 HH2 -0.10 -0.00 0.02 -0.04 7.19 7.08 1ryvA9 CYS 31 H -0.08 0.48 0.24 -0.55 8.50 8.60 1ryvA9 CYS 31 HA -0.39 0.17 0.47 -0.75 4.58 4.07 1ryvA9 CYS 31 HB2 -0.12 0.08 0.15 -0.04 2.97 3.04 1ryvA9 CYS 31 HB3 -0.18 0.09 -0.12 -0.04 2.97 2.71 1ryvA9 LYS 32 H -0.51 0.76 0.38 -0.55 8.42 8.49 1ryvA9 LYS 32 HA -0.63 0.09 0.87 -0.75 4.32 3.90 1ryvA9 LYS 32 HB2 -0.13 0.02 0.11 -0.04 1.87 1.83 1ryvA9 LYS 32 HB3 -1.62 -0.03 -0.15 -0.04 1.79 -0.05 1ryvA9 LYS 32 HG2 -0.46 0.05 0.09 -0.04 1.46 1.10 1ryvA9 LYS 32 HG3 -0.20 0.01 -0.20 -0.04 1.46 1.02 1ryvA9 LYS 32 HD2 0.09 0.03 -0.03 -0.04 1.69 1.75 1ryvA9 LYS 32 HD3 0.03 -0.12 -0.02 -0.04 1.68 1.53 1ryvA9 LYS 32 HE2 -0.06 -0.01 -0.14 -0.04 2.99 2.74 1ryvA9 LYS 32 HE3 0.00 0.12 -0.12 -0.04 2.99 2.95 1ryvA9 TYR 33 H 0.41 0.09 0.18 -0.55 8.29 8.42 1ryvA9 TYR 33 HA -0.01 0.38 0.87 -0.75 4.56 5.04 1ryvA9 TYR 33 HB2 -0.11 -0.02 0.07 -0.04 3.06 2.96 1ryvA9 TYR 33 HB3 -0.06 -0.09 0.11 -0.04 2.98 2.90 1ryvA9 TYR 33 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 1ryvA9 TYR 33 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.65 1ryvA9 GLU 34 H -0.79 0.41 0.20 -0.55 8.60 7.88 1ryvA9 GLU 34 HA -0.12 0.07 0.82 -0.75 4.29 4.31 1ryvA9 GLU 34 HB2 -0.22 0.02 0.01 -0.04 2.09 1.86 1ryvA9 GLU 34 HB3 -0.25 0.03 0.08 -0.04 1.99 1.81 1ryvA9 GLU 34 HG2 -0.08 -0.00 -0.03 -0.04 2.34 2.18 1ryvA9 GLU 34 HG3 -0.09 0.01 -0.05 -0.04 2.34 2.17 1ryvA9 ILE 35 H -0.01 0.15 0.04 -0.55 8.25 7.88 1ryvA9 ILE 35 HA 0.11 0.20 0.43 -0.75 4.18 4.16 1ryvA9 ILE 35 HB 0.16 0.02 -0.00 -0.04 1.89 2.03 1ryvA9 ILE 35 HG12 0.06 -0.01 0.03 -0.04 1.49 1.53 1ryvA9 ILE 35 HG13 0.10 0.04 0.05 -0.04 1.21 1.36 1ryvA9 ILE 35 HG23 0.04 -0.00 0.06 -0.04 0.93 0.99 1ryvA9 ILE 35 HD13 0.09 0.00 -0.01 -0.04 0.88 0.92