============================================================================= 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 1.259 -4.672 7.330 -99.200 -91.000 HIS 28 0.900 -10.473 -1.040 6.594 -99.200 -91.000 TRP 30 1.040 -4.985 -0.952 4.986 -99.200 -91.000 TRP6 30 1.020 -3.687 -2.458 6.323 -99.200 -91.000 TYR 33 0.840 3.431 -9.867 2.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA13 GLU 1 HA 0.01 -0.11 0.21 -0.75 4.29 3.65 1ryvA13 GLU 1 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1ryvA13 GLU 1 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 1ryvA13 GLU 1 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1ryvA13 GLU 1 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1ryvA13 CYS 2 H 0.01 0.07 0.10 -0.55 8.50 8.13 1ryvA13 CYS 2 HA 0.01 0.28 0.84 -0.75 4.58 4.96 1ryvA13 CYS 2 HB2 0.01 0.04 -0.29 -0.04 2.97 2.69 1ryvA13 CYS 2 HB3 0.01 0.08 -0.23 -0.04 2.97 2.79 1ryvA13 LEU 3 H 0.01 0.38 0.18 -0.55 8.37 8.40 1ryvA13 LEU 3 HA 0.02 0.09 0.65 -0.75 4.35 4.36 1ryvA13 LEU 3 HB2 0.01 -0.09 0.10 -0.04 1.64 1.62 1ryvA13 LEU 3 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 1ryvA13 LEU 3 HG 0.01 -0.05 -0.13 -0.04 1.64 1.43 1ryvA13 LEU 3 HD13 0.02 0.04 -0.01 -0.04 0.93 0.93 1ryvA13 LEU 3 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1ryvA13 GLY 4 H 0.03 0.16 0.09 -0.55 8.43 8.16 1ryvA13 GLY 4 HA2 0.05 0.02 0.47 -0.51 4.01 4.04 1ryvA13 GLY 4 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 1ryvA13 PHE 5 H 0.19 0.08 0.08 -0.55 8.34 8.13 1ryvA13 PHE 5 HA -0.05 0.06 0.37 -0.75 4.62 4.24 1ryvA13 PHE 5 HB2 -0.02 0.01 0.03 -0.04 3.15 3.13 1ryvA13 PHE 5 HB3 0.01 0.00 0.11 -0.04 3.06 3.13 1ryvA13 PHE 5 HD2 -0.04 -0.01 -0.08 -0.04 7.28 7.11 1ryvA13 PHE 5 HE2 0.02 -0.05 0.10 -0.04 7.38 7.40 1ryvA13 PHE 5 HZ 0.29 0.01 0.04 -0.04 7.32 7.62 1ryvA13 GLY 6 H -0.54 0.45 0.26 -0.55 8.43 8.07 1ryvA13 GLY 6 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 1ryvA13 GLY 6 HA3 -0.23 0.09 0.59 -0.51 4.01 3.95 1ryvA13 LYS 7 H 0.07 0.08 0.12 -0.55 8.42 8.13 1ryvA13 LYS 7 HA 0.06 0.14 0.75 -0.75 4.32 4.51 1ryvA13 LYS 7 HB2 0.02 0.17 -0.30 -0.04 1.87 1.72 1ryvA13 LYS 7 HB3 0.03 0.05 -0.11 -0.04 1.79 1.72 1ryvA13 LYS 7 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1ryvA13 LYS 7 HG3 0.02 0.21 -0.27 -0.04 1.46 1.38 1ryvA13 LYS 7 HD2 0.03 -0.11 -0.09 -0.04 1.69 1.47 1ryvA13 LYS 7 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1ryvA13 LYS 7 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1ryvA13 LYS 7 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1ryvA13 GLY 8 H 0.08 0.13 0.14 -0.55 8.43 8.22 1ryvA13 GLY 8 HA2 0.19 0.21 0.73 -0.51 4.01 4.63 1ryvA13 GLY 8 HA3 0.09 0.02 0.41 -0.51 4.01 4.02 1ryvA13 CYS 9 H 0.12 0.39 -0.23 -0.55 8.50 8.24 1ryvA13 CYS 9 HA 0.03 0.14 0.68 -0.75 4.58 4.68 1ryvA13 CYS 9 HB2 0.01 0.11 -0.36 -0.04 2.97 2.69 1ryvA13 CYS 9 HB3 -0.00 -0.08 -0.30 -0.04 2.97 2.55 1ryvA13 ASN 10 H 0.02 0.17 0.07 -0.55 8.53 8.24 1ryvA13 ASN 10 HA 0.03 0.22 0.70 -0.75 4.76 4.95 1ryvA13 ASN 10 HB2 0.01 0.07 0.09 -0.04 2.88 3.01 1ryvA13 ASN 10 HB3 0.02 -0.12 0.00 -0.04 2.79 2.65 1ryvA13 ASN 10 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1ryvA13 ASN 10 HD22 0.02 0.04 -0.07 -0.04 7.74 7.70 1ryvA13 PRO 11 HA 0.00 0.15 0.34 -0.51 4.44 4.43 1ryvA13 PRO 11 HB2 0.01 0.03 -0.05 -0.04 2.28 2.22 1ryvA13 PRO 11 HB3 0.02 0.08 -0.06 -0.04 2.02 2.01 1ryvA13 PRO 11 HG2 0.01 -0.02 0.09 -0.04 2.03 2.08 1ryvA13 PRO 11 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1ryvA13 PRO 11 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 1ryvA13 PRO 11 HD3 0.03 0.31 0.23 -0.04 3.65 4.18 1ryvA13 SER 12 H 0.01 0.10 -0.11 -0.55 8.46 7.91 1ryvA13 SER 12 HA 0.00 0.08 0.40 -0.75 4.49 4.23 1ryvA13 SER 12 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 1ryvA13 SER 12 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 1ryvA13 ASN 13 H 0.01 0.01 -0.42 -0.55 8.53 7.58 1ryvA13 ASN 13 HA 0.00 0.22 0.79 -0.75 4.76 5.02 1ryvA13 ASN 13 HB2 0.01 -0.04 -0.08 -0.04 2.88 2.73 1ryvA13 ASN 13 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 1ryvA13 ASN 13 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1ryvA13 ASN 13 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1ryvA13 ASP 14 H -0.00 0.26 -0.25 -0.55 8.40 7.87 1ryvA13 ASP 14 HA -0.00 0.06 0.43 -0.75 4.63 4.36 1ryvA13 ASP 14 HB2 -0.01 0.06 0.18 -0.04 2.71 2.91 1ryvA13 ASP 14 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.76 1ryvA13 GLN 15 H -0.00 0.17 0.26 -0.55 8.47 8.35 1ryvA13 GLN 15 HA -0.00 0.21 0.83 -0.75 4.36 4.65 1ryvA13 GLN 15 HB2 0.00 0.10 -0.01 -0.04 2.15 2.20 1ryvA13 GLN 15 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 1ryvA13 GLN 15 HG2 0.00 0.03 0.14 -0.04 2.40 2.54 1ryvA13 GLN 15 HG3 0.00 0.03 0.09 -0.04 2.39 2.48 1ryvA13 GLN 15 HE21 0.01 0.01 0.05 -0.04 6.97 6.99 1ryvA13 GLN 15 HE22 0.00 -0.04 0.01 -0.04 7.69 7.63 1ryvA13 CYS 16 H -0.01 0.07 -0.26 -0.55 8.50 7.76 1ryvA13 CYS 16 HA 0.00 0.07 0.55 -0.75 4.58 4.45 1ryvA13 CYS 16 HB2 -0.02 -0.13 -0.08 -0.04 2.97 2.70 1ryvA13 CYS 16 HB3 -0.01 0.18 -0.15 -0.04 2.97 2.95 1ryvA13 CYS 17 H 0.01 0.61 0.12 -0.55 8.50 8.69 1ryvA13 CYS 17 HA 0.01 0.09 0.45 -0.75 4.58 4.37 1ryvA13 CYS 17 HB2 0.03 -0.02 0.06 -0.04 2.97 3.00 1ryvA13 CYS 17 HB3 0.02 -0.09 -0.02 -0.04 2.97 2.83 1ryvA13 LYS 18 H 0.01 0.26 0.17 -0.55 8.42 8.30 1ryvA13 LYS 18 HA 0.01 0.07 0.46 -0.75 4.32 4.10 1ryvA13 LYS 18 HB2 0.00 0.11 0.10 -0.04 1.87 2.04 1ryvA13 LYS 18 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 1ryvA13 LYS 18 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1ryvA13 LYS 18 HG3 0.01 -0.05 0.14 -0.04 1.46 1.52 1ryvA13 LYS 18 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1ryvA13 LYS 18 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1ryvA13 LYS 18 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1ryvA13 LYS 18 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.97 1ryvA13 SER 19 H 0.01 0.03 -0.42 -0.55 8.46 7.53 1ryvA13 SER 19 HA 0.00 0.11 0.38 -0.75 4.49 4.23 1ryvA13 SER 19 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 1ryvA13 SER 19 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 1ryvA13 SER 20 H 0.02 0.12 -0.32 -0.55 8.46 7.73 1ryvA13 SER 20 HA -0.02 0.22 0.71 -0.75 4.49 4.65 1ryvA13 SER 20 HB2 -0.02 -0.07 -0.06 -0.04 3.95 3.75 1ryvA13 SER 20 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1ryvA13 ASN 21 H 0.04 0.22 -0.57 -0.55 8.53 7.68 1ryvA13 ASN 21 HA 0.03 0.02 0.28 -0.75 4.76 4.33 1ryvA13 ASN 21 HB2 0.24 0.16 -0.25 -0.04 2.88 2.98 1ryvA13 ASN 21 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 1ryvA13 ASN 21 HD21 0.10 -0.00 -0.21 -0.04 7.03 6.88 1ryvA13 ASN 21 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.68 1ryvA13 LEU 22 H 0.03 0.20 -0.08 -0.55 8.37 7.97 1ryvA13 LEU 22 HA 0.03 0.26 0.79 -0.75 4.35 4.68 1ryvA13 LEU 22 HB2 0.02 0.03 -0.07 -0.04 1.64 1.58 1ryvA13 LEU 22 HB3 0.01 -0.05 -0.22 -0.04 1.64 1.33 1ryvA13 LEU 22 HG 0.10 0.05 -0.69 -0.04 1.64 1.06 1ryvA13 LEU 22 HD13 0.09 0.01 -0.24 -0.04 0.93 0.75 1ryvA13 LEU 22 HD23 0.17 0.02 -0.38 -0.04 0.89 0.65 1ryvA13 VAL 23 H -0.10 0.56 0.28 -0.55 8.24 8.43 1ryvA13 VAL 23 HA -0.06 0.17 0.87 -0.75 4.13 4.35 1ryvA13 VAL 23 HB -0.06 0.03 -0.04 -0.04 2.12 2.01 1ryvA13 VAL 23 HG13 -0.06 0.03 -0.22 -0.04 0.97 0.68 1ryvA13 VAL 23 HG23 -0.11 -0.02 0.00 -0.04 0.95 0.78 1ryvA13 CYS 24 H -0.05 0.15 0.08 -0.55 8.50 8.13 1ryvA13 CYS 24 HA -0.13 0.26 0.52 -0.75 4.58 4.48 1ryvA13 CYS 24 HB2 -0.02 0.02 -0.08 -0.04 2.97 2.85 1ryvA13 CYS 24 HB3 -0.01 0.05 -0.49 -0.04 2.97 2.48 1ryvA13 SER 25 H -0.15 0.66 0.34 -0.55 8.46 8.76 1ryvA13 SER 25 HA 0.02 0.12 0.50 -0.75 4.49 4.37 1ryvA13 SER 25 HB2 0.17 0.07 0.15 -0.04 3.95 4.30 1ryvA13 SER 25 HB3 0.27 -0.27 0.10 -0.04 3.93 3.98 1ryvA13 ARG 26 H 0.07 0.09 0.22 -0.55 8.46 8.28 1ryvA13 ARG 26 HA 0.05 0.25 0.82 -0.75 4.34 4.70 1ryvA13 ARG 26 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 1ryvA13 ARG 26 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 1ryvA13 ARG 26 HG2 0.02 0.03 0.13 -0.04 1.67 1.81 1ryvA13 ARG 26 HG3 0.02 0.00 0.04 -0.04 1.67 1.69 1ryvA13 ARG 26 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1ryvA13 ARG 26 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1ryvA13 ALA 27 H 0.06 -0.04 0.14 -0.55 8.40 8.01 1ryvA13 ALA 27 HA -0.08 0.16 0.49 -0.75 4.34 4.16 1ryvA13 ALA 27 HB3 -0.12 0.00 0.10 -0.04 1.41 1.36 1ryvA13 HIS 28 H 0.19 -0.07 -0.12 -0.55 8.41 7.87 1ryvA13 HIS 28 HA -0.01 0.25 0.70 -0.75 4.63 4.82 1ryvA13 HIS 28 HB2 0.17 -0.09 -0.03 -0.04 3.26 3.27 1ryvA13 HIS 28 HB3 -0.41 0.05 -0.04 -0.04 3.20 2.76 1ryvA13 HIS 28 HD2 0.05 -0.03 -0.06 -0.04 6.97 6.89 1ryvA13 HIS 28 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 1ryvA13 ARG 29 H 0.22 -0.13 -0.59 -0.55 8.46 7.40 1ryvA13 ARG 29 HA 0.15 0.35 0.36 -0.75 4.34 4.45 1ryvA13 ARG 29 HB2 0.10 -0.00 -0.64 -0.04 1.90 1.32 1ryvA13 ARG 29 HB3 0.10 -0.06 0.24 -0.04 1.80 2.04 1ryvA13 ARG 29 HG2 0.05 -0.06 0.01 -0.04 1.67 1.62 1ryvA13 ARG 29 HG3 0.07 0.10 0.15 -0.04 1.67 1.94 1ryvA13 ARG 29 HD2 0.05 -0.01 0.10 -0.04 3.22 3.32 1ryvA13 ARG 29 HD3 0.05 0.01 -0.22 -0.04 3.22 3.01 1ryvA13 TRP 30 H 0.42 0.02 0.00 -0.55 7.97 7.86 1ryvA13 TRP 30 HA 0.00 0.07 0.80 -0.75 4.62 4.74 1ryvA13 TRP 30 HB2 -0.05 -0.05 -0.19 -0.04 3.23 2.90 1ryvA13 TRP 30 HB3 0.01 0.22 -0.49 -0.04 3.23 2.92 1ryvA13 TRP 30 HD1 0.11 -0.22 -0.27 -0.04 7.22 6.80 1ryvA13 TRP 30 HE1 0.13 -0.06 -0.09 -0.04 10.20 10.14 1ryvA13 TRP 30 HE3 -0.22 -0.12 -0.01 -0.04 7.59 7.19 1ryvA13 TRP 30 HZ2 0.08 -0.01 -0.05 -0.04 7.44 7.42 1ryvA13 TRP 30 HZ3 -0.68 -0.03 0.07 -0.04 7.13 6.45 1ryvA13 TRP 30 HH2 0.14 -0.00 0.02 -0.04 7.19 7.31 1ryvA13 CYS 31 H 0.00 0.45 0.22 -0.55 8.50 8.62 1ryvA13 CYS 31 HA -0.32 0.25 0.60 -0.75 4.58 4.36 1ryvA13 CYS 31 HB2 -0.07 0.02 0.21 -0.04 2.97 3.09 1ryvA13 CYS 31 HB3 -0.08 -0.04 -0.12 -0.04 2.97 2.69 1ryvA13 LYS 32 H -0.44 0.59 0.34 -0.55 8.42 8.36 1ryvA13 LYS 32 HA -0.18 0.08 0.89 -0.75 4.32 4.36 1ryvA13 LYS 32 HB2 -0.16 0.07 0.04 -0.04 1.87 1.78 1ryvA13 LYS 32 HB3 -1.86 -0.02 -0.18 -0.04 1.79 -0.32 1ryvA13 LYS 32 HG2 -0.52 -0.00 0.02 -0.04 1.46 0.91 1ryvA13 LYS 32 HG3 -0.27 -0.03 0.11 -0.04 1.46 1.23 1ryvA13 LYS 32 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.48 1ryvA13 LYS 32 HD3 -0.02 0.13 -0.14 -0.04 1.68 1.61 1ryvA13 LYS 32 HE2 0.36 0.04 -0.03 -0.04 2.99 3.32 1ryvA13 LYS 32 HE3 0.27 -0.08 -0.04 -0.04 2.99 3.10 1ryvA13 TYR 33 H 0.12 0.09 0.17 -0.55 8.29 8.12 1ryvA13 TYR 33 HA -0.11 0.26 0.73 -0.75 4.56 4.68 1ryvA13 TYR 33 HB2 -0.42 -0.04 0.10 -0.04 3.06 2.65 1ryvA13 TYR 33 HB3 -0.31 -0.07 0.13 -0.04 2.98 2.69 1ryvA13 TYR 33 HD2 -0.12 0.06 0.01 -0.04 7.15 7.06 1ryvA13 TYR 33 HE2 -0.07 -0.04 -0.01 -0.04 6.85 6.69 1ryvA13 GLU 34 H -0.74 0.39 0.30 -0.55 8.60 8.01 1ryvA13 GLU 34 HA -0.26 0.14 0.85 -0.75 4.29 4.26 1ryvA13 GLU 34 HB2 -0.16 -0.09 0.07 -0.04 2.09 1.86 1ryvA13 GLU 34 HB3 -0.17 0.02 -0.13 -0.04 1.99 1.67 1ryvA13 GLU 34 HG2 -0.17 0.03 -0.01 -0.04 2.34 2.14 1ryvA13 GLU 34 HG3 -0.35 0.08 0.01 -0.04 2.34 2.04 1ryvA13 ILE 35 H -0.18 0.10 0.06 -0.55 8.25 7.67 1ryvA13 ILE 35 HA -0.21 0.24 0.61 -0.75 4.18 4.06 1ryvA13 ILE 35 HB -0.08 -0.01 0.10 -0.04 1.89 1.86 1ryvA13 ILE 35 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 1ryvA13 ILE 35 HG13 -0.14 -0.04 -0.30 -0.04 1.21 0.69 1ryvA13 ILE 35 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1ryvA13 ILE 35 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81