============================================================================= 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 -0.317 -5.638 6.903 -99.200 -91.000 HIS 28 0.900 -10.802 0.349 6.264 -99.200 -91.000 TRP 30 1.040 -5.282 -0.709 4.470 -99.200 -91.000 TRP6 30 1.020 -4.214 -2.287 5.919 -99.200 -91.000 TYR 33 0.840 1.544 -10.133 2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA5 GLU 1 HA 0.01 -0.05 0.15 -0.75 4.29 3.65 1ryvA5 GLU 1 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 1ryvA5 GLU 1 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 1ryvA5 GLU 1 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1ryvA5 GLU 1 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 1ryvA5 CYS 2 H 0.01 0.17 0.08 -0.55 8.50 8.21 1ryvA5 CYS 2 HA 0.01 0.25 0.76 -0.75 4.58 4.85 1ryvA5 CYS 2 HB2 0.01 0.08 -0.21 -0.04 2.97 2.80 1ryvA5 CYS 2 HB3 0.01 -0.04 0.03 -0.04 2.97 2.93 1ryvA5 LEU 3 H 0.01 0.28 0.06 -0.55 8.37 8.18 1ryvA5 LEU 3 HA 0.03 0.17 0.85 -0.75 4.35 4.64 1ryvA5 LEU 3 HB2 0.01 -0.15 0.13 -0.04 1.64 1.60 1ryvA5 LEU 3 HB3 0.03 0.05 -0.02 -0.04 1.64 1.66 1ryvA5 LEU 3 HG 0.02 0.07 -0.26 -0.04 1.64 1.42 1ryvA5 LEU 3 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.72 1ryvA5 LEU 3 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 1ryvA5 GLY 4 H 0.03 0.20 0.05 -0.55 8.43 8.16 1ryvA5 GLY 4 HA2 0.05 -0.01 0.39 -0.51 4.01 3.92 1ryvA5 GLY 4 HA3 0.05 0.08 0.26 -0.51 4.01 3.90 1ryvA5 PHE 5 H 0.17 0.07 0.09 -0.55 8.34 8.12 1ryvA5 PHE 5 HA -0.08 0.10 0.39 -0.75 4.62 4.28 1ryvA5 PHE 5 HB2 -0.07 -0.01 0.09 -0.04 3.15 3.12 1ryvA5 PHE 5 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.16 1ryvA5 PHE 5 HD2 -0.10 0.06 -0.02 -0.04 7.28 7.18 1ryvA5 PHE 5 HE2 -0.07 -0.11 0.08 -0.04 7.38 7.24 1ryvA5 PHE 5 HZ 0.31 -0.00 0.01 -0.04 7.32 7.60 1ryvA5 GLY 6 H -0.08 0.26 0.33 -0.55 8.43 8.39 1ryvA5 GLY 6 HA2 0.40 -0.04 0.29 -0.51 4.01 4.15 1ryvA5 GLY 6 HA3 -0.05 0.18 0.87 -0.51 4.01 4.49 1ryvA5 LYS 7 H 0.22 0.03 0.21 -0.55 8.42 8.33 1ryvA5 LYS 7 HA 0.10 0.15 0.79 -0.75 4.32 4.60 1ryvA5 LYS 7 HB2 0.06 0.16 -0.10 -0.04 1.87 1.95 1ryvA5 LYS 7 HB3 0.06 0.05 -0.07 -0.04 1.79 1.79 1ryvA5 LYS 7 HG2 0.04 0.00 0.04 -0.04 1.46 1.51 1ryvA5 LYS 7 HG3 0.05 0.26 -0.06 -0.04 1.46 1.67 1ryvA5 LYS 7 HD2 0.04 0.04 -0.11 -0.04 1.69 1.62 1ryvA5 LYS 7 HD3 0.03 0.03 0.07 -0.04 1.68 1.77 1ryvA5 LYS 7 HE2 0.03 0.17 -0.20 -0.04 2.99 2.95 1ryvA5 LYS 7 HE3 0.03 -0.13 -0.08 -0.04 2.99 2.77 1ryvA5 GLY 8 H 0.11 0.14 0.15 -0.55 8.43 8.27 1ryvA5 GLY 8 HA2 0.23 0.16 0.75 -0.51 4.01 4.64 1ryvA5 GLY 8 HA3 0.11 0.04 0.42 -0.51 4.01 4.07 1ryvA5 CYS 9 H 0.14 0.48 0.05 -0.55 8.50 8.62 1ryvA5 CYS 9 HA 0.05 0.17 0.68 -0.75 4.58 4.72 1ryvA5 CYS 9 HB2 0.02 -0.05 0.03 -0.04 2.97 2.93 1ryvA5 CYS 9 HB3 0.03 0.07 -0.26 -0.04 2.97 2.77 1ryvA5 ASN 10 H 0.03 0.22 0.06 -0.55 8.53 8.30 1ryvA5 ASN 10 HA 0.04 0.26 0.83 -0.75 4.76 5.13 1ryvA5 ASN 10 HB2 0.02 0.06 0.02 -0.04 2.88 2.94 1ryvA5 ASN 10 HB3 0.02 -0.22 -0.01 -0.04 2.79 2.53 1ryvA5 ASN 10 HD21 0.02 0.05 -0.08 -0.04 7.03 6.99 1ryvA5 ASN 10 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1ryvA5 PRO 11 HA 0.02 0.14 0.33 -0.51 4.44 4.42 1ryvA5 PRO 11 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1ryvA5 PRO 11 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 1ryvA5 PRO 11 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1ryvA5 PRO 11 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1ryvA5 PRO 11 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 1ryvA5 PRO 11 HD3 0.04 0.26 0.18 -0.04 3.65 4.08 1ryvA5 SER 12 H 0.01 0.10 -0.11 -0.55 8.46 7.93 1ryvA5 SER 12 HA 0.01 0.14 0.52 -0.75 4.49 4.40 1ryvA5 SER 12 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1ryvA5 SER 12 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 1ryvA5 ASN 13 H 0.01 -0.05 -0.47 -0.55 8.53 7.47 1ryvA5 ASN 13 HA 0.01 0.23 0.73 -0.75 4.76 4.98 1ryvA5 ASN 13 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.75 1ryvA5 ASN 13 HB3 0.01 -0.07 0.13 -0.04 2.79 2.83 1ryvA5 ASN 13 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1ryvA5 ASN 13 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1ryvA5 ASP 14 H 0.00 0.24 -0.34 -0.55 8.40 7.76 1ryvA5 ASP 14 HA -0.00 -0.00 0.44 -0.75 4.63 4.31 1ryvA5 ASP 14 HB2 -0.00 0.03 0.17 -0.04 2.71 2.86 1ryvA5 ASP 14 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.64 1ryvA5 GLN 15 H 0.00 0.08 0.17 -0.55 8.47 8.17 1ryvA5 GLN 15 HA 0.00 0.21 0.75 -0.75 4.36 4.56 1ryvA5 GLN 15 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 1ryvA5 GLN 15 HB3 0.01 0.05 -0.23 -0.04 2.02 1.80 1ryvA5 GLN 15 HG2 0.01 0.17 0.05 -0.04 2.40 2.59 1ryvA5 GLN 15 HG3 0.01 -0.07 -0.12 -0.04 2.39 2.17 1ryvA5 GLN 15 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ryvA5 GLN 15 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1ryvA5 CYS 16 H -0.01 0.05 -0.07 -0.55 8.50 7.92 1ryvA5 CYS 16 HA 0.00 0.06 0.48 -0.75 4.58 4.36 1ryvA5 CYS 16 HB2 -0.02 0.22 -0.14 -0.04 2.97 2.99 1ryvA5 CYS 16 HB3 -0.02 0.02 -0.05 -0.04 2.97 2.89 1ryvA5 CYS 17 H 0.01 0.68 0.19 -0.55 8.50 8.83 1ryvA5 CYS 17 HA 0.00 0.10 0.45 -0.75 4.58 4.38 1ryvA5 CYS 17 HB2 0.02 0.08 0.01 -0.04 2.97 3.04 1ryvA5 CYS 17 HB3 0.01 -0.14 -0.03 -0.04 2.97 2.76 1ryvA5 LYS 18 H 0.00 0.23 0.19 -0.55 8.42 8.28 1ryvA5 LYS 18 HA 0.00 0.10 0.48 -0.75 4.32 4.15 1ryvA5 LYS 18 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 1ryvA5 LYS 18 HB3 -0.00 0.10 0.11 -0.04 1.79 1.96 1ryvA5 LYS 18 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 1ryvA5 LYS 18 HG3 -0.00 -0.13 -0.00 -0.04 1.46 1.28 1ryvA5 LYS 18 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.51 1ryvA5 LYS 18 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.54 1ryvA5 LYS 18 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ryvA5 LYS 18 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1ryvA5 SER 19 H -0.00 0.02 -0.30 -0.55 8.46 7.63 1ryvA5 SER 19 HA -0.01 0.10 0.36 -0.75 4.49 4.19 1ryvA5 SER 19 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 1ryvA5 SER 19 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.85 1ryvA5 SER 20 H -0.02 0.09 -0.32 -0.55 8.46 7.66 1ryvA5 SER 20 HA -0.07 0.22 0.71 -0.75 4.49 4.59 1ryvA5 SER 20 HB2 -0.10 -0.05 -0.06 -0.04 3.95 3.70 1ryvA5 SER 20 HB3 -0.08 -0.02 -0.07 -0.04 3.93 3.72 1ryvA5 ASN 21 H 0.01 0.17 -0.57 -0.55 8.53 7.60 1ryvA5 ASN 21 HA 0.01 0.02 0.30 -0.75 4.76 4.33 1ryvA5 ASN 21 HB2 0.04 0.02 -0.21 -0.04 2.88 2.69 1ryvA5 ASN 21 HB3 0.11 0.10 0.09 -0.04 2.79 3.05 1ryvA5 ASN 21 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 1ryvA5 ASN 21 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 1ryvA5 LEU 22 H 0.01 0.23 -0.09 -0.55 8.37 7.97 1ryvA5 LEU 22 HA 0.02 0.25 0.75 -0.75 4.35 4.61 1ryvA5 LEU 22 HB2 -0.00 -0.05 -0.05 -0.04 1.64 1.50 1ryvA5 LEU 22 HB3 -0.03 -0.04 -0.17 -0.04 1.64 1.36 1ryvA5 LEU 22 HG 0.02 -0.02 -0.50 -0.04 1.64 1.10 1ryvA5 LEU 22 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1ryvA5 LEU 22 HD23 0.01 0.02 -0.32 -0.04 0.89 0.56 1ryvA5 VAL 23 H -0.11 0.60 0.29 -0.55 8.24 8.47 1ryvA5 VAL 23 HA -0.05 0.15 0.84 -0.75 4.13 4.31 1ryvA5 VAL 23 HB -0.05 0.02 -0.04 -0.04 2.12 2.00 1ryvA5 VAL 23 HG13 -0.05 0.03 -0.25 -0.04 0.97 0.66 1ryvA5 VAL 23 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 1ryvA5 CYS 24 H -0.05 0.16 0.08 -0.55 8.50 8.14 1ryvA5 CYS 24 HA -0.10 0.20 0.35 -0.75 4.58 4.28 1ryvA5 CYS 24 HB2 -0.02 -0.09 -0.00 -0.04 2.97 2.82 1ryvA5 CYS 24 HB3 -0.00 0.02 -0.04 -0.04 2.97 2.91 1ryvA5 SER 25 H -0.14 0.68 0.41 -0.55 8.46 8.86 1ryvA5 SER 25 HA 0.05 0.11 0.49 -0.75 4.49 4.38 1ryvA5 SER 25 HB2 0.01 0.15 0.17 -0.04 3.95 4.23 1ryvA5 SER 25 HB3 0.45 -0.18 0.11 -0.04 3.93 4.27 1ryvA5 ARG 26 H 0.09 0.17 0.20 -0.55 8.46 8.36 1ryvA5 ARG 26 HA 0.07 0.19 0.62 -0.75 4.34 4.46 1ryvA5 ARG 26 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 1ryvA5 ARG 26 HB3 0.04 0.05 0.10 -0.04 1.80 1.95 1ryvA5 ARG 26 HG2 0.07 -0.12 0.13 -0.04 1.67 1.71 1ryvA5 ARG 26 HG3 0.05 0.06 -0.23 -0.04 1.67 1.51 1ryvA5 ARG 26 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1ryvA5 ARG 26 HD3 0.03 0.00 0.01 -0.04 3.22 3.23 1ryvA5 ALA 27 H 0.16 -0.02 -0.02 -0.55 8.40 7.96 1ryvA5 ALA 27 HA 0.05 0.15 0.47 -0.75 4.34 4.26 1ryvA5 ALA 27 HB3 0.19 0.00 0.08 -0.04 1.41 1.64 1ryvA5 HIS 28 H 0.36 -0.06 -0.15 -0.55 8.41 8.01 1ryvA5 HIS 28 HA 0.00 0.26 0.74 -0.75 4.63 4.88 1ryvA5 HIS 28 HB2 -0.02 -0.10 -0.04 -0.04 3.26 3.06 1ryvA5 HIS 28 HB3 -0.33 0.04 -0.06 -0.04 3.20 2.81 1ryvA5 HIS 28 HD2 -0.01 -0.11 -0.22 -0.04 6.97 6.58 1ryvA5 HIS 28 HE1 -0.13 0.01 -0.03 -0.04 7.75 7.55 1ryvA5 ARG 29 H 0.25 -0.05 -0.42 -0.55 8.46 7.69 1ryvA5 ARG 29 HA 0.16 0.22 0.33 -0.75 4.34 4.30 1ryvA5 ARG 29 HB2 0.09 0.01 -0.64 -0.04 1.90 1.31 1ryvA5 ARG 29 HB3 0.10 0.01 0.30 -0.04 1.80 2.18 1ryvA5 ARG 29 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 1ryvA5 ARG 29 HG3 0.07 -0.01 0.10 -0.04 1.67 1.79 1ryvA5 ARG 29 HD2 0.05 -0.07 0.05 -0.04 3.22 3.21 1ryvA5 ARG 29 HD3 0.08 -0.08 -0.16 -0.04 3.22 3.02 1ryvA5 TRP 30 H 0.44 0.08 0.05 -0.55 7.97 7.99 1ryvA5 TRP 30 HA 0.03 0.12 0.84 -0.75 4.62 4.85 1ryvA5 TRP 30 HB2 -0.00 -0.03 -0.27 -0.04 3.23 2.89 1ryvA5 TRP 30 HB3 0.04 0.20 -0.53 -0.04 3.23 2.91 1ryvA5 TRP 30 HD1 0.10 -0.19 -0.18 -0.04 7.22 6.91 1ryvA5 TRP 30 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.09 1ryvA5 TRP 30 HE3 -0.14 -0.13 -0.08 -0.04 7.59 7.19 1ryvA5 TRP 30 HZ2 0.07 -0.00 -0.03 -0.04 7.44 7.43 1ryvA5 TRP 30 HZ3 -0.74 0.03 -0.04 -0.04 7.13 6.33 1ryvA5 TRP 30 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.09 1ryvA5 CYS 31 H 0.03 0.64 0.24 -0.55 8.50 8.86 1ryvA5 CYS 31 HA -0.28 0.14 0.37 -0.75 4.58 4.06 1ryvA5 CYS 31 HB2 -0.05 -0.06 0.24 -0.04 2.97 3.05 1ryvA5 CYS 31 HB3 -0.07 0.00 -0.05 -0.04 2.97 2.81 1ryvA5 LYS 32 H -0.58 0.70 0.44 -0.55 8.42 8.43 1ryvA5 LYS 32 HA -0.84 0.12 0.81 -0.75 4.32 3.66 1ryvA5 LYS 32 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1ryvA5 LYS 32 HB3 -1.10 -0.06 -0.00 -0.04 1.79 0.58 1ryvA5 LYS 32 HG2 -0.28 0.15 0.12 -0.04 1.46 1.41 1ryvA5 LYS 32 HG3 -0.16 -0.00 -0.29 -0.04 1.46 0.96 1ryvA5 LYS 32 HD2 0.14 -0.08 0.00 -0.04 1.69 1.71 1ryvA5 LYS 32 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 1ryvA5 LYS 32 HE2 -0.03 -0.02 -0.18 -0.04 2.99 2.73 1ryvA5 LYS 32 HE3 0.07 0.11 -0.05 -0.04 2.99 3.08 1ryvA5 TYR 33 H 0.12 0.13 0.17 -0.55 8.29 8.17 1ryvA5 TYR 33 HA -0.21 0.22 0.91 -0.75 4.56 4.72 1ryvA5 TYR 33 HB2 -0.86 -0.05 -0.00 -0.04 3.06 2.11 1ryvA5 TYR 33 HB3 -0.51 -0.03 0.09 -0.04 2.98 2.49 1ryvA5 TYR 33 HD2 -0.21 0.00 0.01 -0.04 7.15 6.90 1ryvA5 TYR 33 HE2 -0.11 0.06 0.06 -0.04 6.85 6.82 1ryvA5 GLU 34 H -0.84 0.24 0.19 -0.55 8.60 7.65 1ryvA5 GLU 34 HA -0.23 0.03 0.50 -0.75 4.29 3.83 1ryvA5 GLU 34 HB2 -0.33 0.08 0.15 -0.04 2.09 1.95 1ryvA5 GLU 34 HB3 -0.43 0.04 0.01 -0.04 1.99 1.57 1ryvA5 GLU 34 HG2 -0.16 -0.09 0.06 -0.04 2.34 2.10 1ryvA5 GLU 34 HG3 -0.14 -0.01 0.06 -0.04 2.34 2.21 1ryvA5 ILE 35 H -0.15 0.08 0.08 -0.55 8.25 7.71 1ryvA5 ILE 35 HA -0.08 0.14 0.27 -0.75 4.18 3.76 1ryvA5 ILE 35 HB -0.06 -0.01 0.11 -0.04 1.89 1.89 1ryvA5 ILE 35 HG12 -0.00 0.03 0.01 -0.04 1.49 1.49 1ryvA5 ILE 35 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 1ryvA5 ILE 35 HG23 -0.02 0.01 0.04 -0.04 0.93 0.93 1ryvA5 ILE 35 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86