============================================================================= 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 1.234 -5.489 6.394 -99.200 -91.000 HIS 28 0.900 -9.699 -1.006 6.918 -99.200 -91.000 TRP 30 1.040 -4.355 -0.996 5.025 -99.200 -91.000 TRP6 30 1.020 -3.023 -2.552 6.269 -99.200 -91.000 TYR 33 0.840 2.821 -9.560 0.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA11 GLU 1 HA 0.01 -0.07 0.16 -0.75 4.29 3.64 1ryvA11 GLU 1 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1ryvA11 GLU 1 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1ryvA11 GLU 1 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1ryvA11 GLU 1 HG3 0.01 0.00 -0.17 -0.04 2.34 2.14 1ryvA11 CYS 2 H 0.01 0.12 0.13 -0.55 8.50 8.21 1ryvA11 CYS 2 HA 0.01 0.26 0.72 -0.75 4.58 4.81 1ryvA11 CYS 2 HB2 0.01 -0.03 -0.06 -0.04 2.97 2.84 1ryvA11 CYS 2 HB3 0.01 0.11 -0.22 -0.04 2.97 2.82 1ryvA11 LEU 3 H 0.01 0.40 0.11 -0.55 8.37 8.35 1ryvA11 LEU 3 HA 0.02 0.10 0.73 -0.75 4.35 4.45 1ryvA11 LEU 3 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 1ryvA11 LEU 3 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 1ryvA11 LEU 3 HG 0.01 -0.05 -0.09 -0.04 1.64 1.48 1ryvA11 LEU 3 HD13 0.02 0.03 -0.06 -0.04 0.93 0.87 1ryvA11 LEU 3 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1ryvA11 GLY 4 H 0.04 0.22 0.11 -0.55 8.43 8.25 1ryvA11 GLY 4 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1ryvA11 GLY 4 HA3 0.07 0.07 0.32 -0.51 4.01 3.95 1ryvA11 PHE 5 H 0.21 0.11 0.09 -0.55 8.34 8.19 1ryvA11 PHE 5 HA -0.10 0.15 0.40 -0.75 4.62 4.31 1ryvA11 PHE 5 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 1ryvA11 PHE 5 HB3 0.04 -0.02 0.17 -0.04 3.06 3.21 1ryvA11 PHE 5 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.13 1ryvA11 PHE 5 HE2 -0.08 -0.09 0.08 -0.04 7.38 7.24 1ryvA11 PHE 5 HZ 0.27 -0.01 0.02 -0.04 7.32 7.56 1ryvA11 GLY 6 H -0.21 0.49 0.26 -0.55 8.43 8.42 1ryvA11 GLY 6 HA2 0.30 -0.02 0.35 -0.51 4.01 4.13 1ryvA11 GLY 6 HA3 -0.03 0.16 0.83 -0.51 4.01 4.45 1ryvA11 LYS 7 H 0.05 0.22 -0.37 -0.55 8.42 7.76 1ryvA11 LYS 7 HA 0.07 0.03 0.40 -0.75 4.32 4.07 1ryvA11 LYS 7 HB2 0.04 0.04 0.01 -0.04 1.87 1.93 1ryvA11 LYS 7 HB3 0.05 0.06 -0.07 -0.04 1.79 1.78 1ryvA11 LYS 7 HG2 0.03 0.06 0.06 -0.04 1.46 1.57 1ryvA11 LYS 7 HG3 0.04 0.01 0.08 -0.04 1.46 1.55 1ryvA11 LYS 7 HD2 0.04 -0.26 0.12 -0.04 1.69 1.54 1ryvA11 LYS 7 HD3 0.03 0.06 0.05 -0.04 1.68 1.78 1ryvA11 LYS 7 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1ryvA11 LYS 7 HE3 0.04 -0.04 -0.15 -0.04 2.99 2.80 1ryvA11 GLY 8 H 0.08 0.08 0.21 -0.55 8.43 8.26 1ryvA11 GLY 8 HA2 0.23 0.08 0.89 -0.51 4.01 4.69 1ryvA11 GLY 8 HA3 0.11 0.05 0.43 -0.51 4.01 4.10 1ryvA11 CYS 9 H 0.13 0.54 -0.07 -0.55 8.50 8.55 1ryvA11 CYS 9 HA 0.04 0.16 0.59 -0.75 4.58 4.62 1ryvA11 CYS 9 HB2 0.01 -0.12 0.02 -0.04 2.97 2.84 1ryvA11 CYS 9 HB3 0.02 0.11 -0.37 -0.04 2.97 2.69 1ryvA11 ASN 10 H 0.02 0.22 0.06 -0.55 8.53 8.29 1ryvA11 ASN 10 HA 0.04 0.24 0.78 -0.75 4.76 5.06 1ryvA11 ASN 10 HB2 0.02 0.19 0.08 -0.04 2.88 3.13 1ryvA11 ASN 10 HB3 0.02 -0.24 -0.04 -0.04 2.79 2.49 1ryvA11 ASN 10 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1ryvA11 ASN 10 HD22 0.02 0.04 -0.11 -0.04 7.74 7.65 1ryvA11 PRO 11 HA 0.02 0.14 0.23 -0.51 4.44 4.32 1ryvA11 PRO 11 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1ryvA11 PRO 11 HB3 0.03 0.06 -0.06 -0.04 2.02 2.02 1ryvA11 PRO 11 HG2 0.02 -0.05 0.12 -0.04 2.03 2.08 1ryvA11 PRO 11 HG3 0.03 0.13 0.10 -0.04 2.03 2.24 1ryvA11 PRO 11 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 1ryvA11 PRO 11 HD3 0.04 0.25 0.18 -0.04 3.65 4.08 1ryvA11 SER 12 H 0.01 0.12 -0.07 -0.55 8.46 7.98 1ryvA11 SER 12 HA 0.00 0.11 0.46 -0.75 4.49 4.31 1ryvA11 SER 12 HB2 0.01 0.00 0.09 -0.04 3.95 4.00 1ryvA11 SER 12 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1ryvA11 ASN 13 H 0.01 -0.05 -0.44 -0.55 8.53 7.50 1ryvA11 ASN 13 HA 0.00 0.22 0.73 -0.75 4.76 4.95 1ryvA11 ASN 13 HB2 0.01 -0.10 0.06 -0.04 2.88 2.81 1ryvA11 ASN 13 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1ryvA11 ASN 13 HD21 0.00 0.02 -0.02 -0.04 7.03 7.00 1ryvA11 ASN 13 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1ryvA11 ASP 14 H -0.00 0.26 -0.33 -0.55 8.40 7.77 1ryvA11 ASP 14 HA -0.01 0.05 0.40 -0.75 4.63 4.32 1ryvA11 ASP 14 HB2 -0.01 0.14 0.13 -0.04 2.71 2.92 1ryvA11 ASP 14 HB3 -0.02 0.01 0.12 -0.04 2.70 2.77 1ryvA11 GLN 15 H -0.01 0.06 0.16 -0.55 8.47 8.14 1ryvA11 GLN 15 HA -0.01 0.23 0.81 -0.75 4.36 4.64 1ryvA11 GLN 15 HB2 0.01 -0.05 0.13 -0.04 2.15 2.20 1ryvA11 GLN 15 HB3 0.00 -0.04 0.21 -0.04 2.02 2.15 1ryvA11 GLN 15 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 1ryvA11 GLN 15 HG3 0.00 0.12 -0.42 -0.04 2.39 2.05 1ryvA11 GLN 15 HE21 0.00 0.05 -0.05 -0.04 6.97 6.93 1ryvA11 GLN 15 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.60 1ryvA11 CYS 16 H -0.03 0.06 -0.14 -0.55 8.50 7.84 1ryvA11 CYS 16 HA -0.02 0.20 0.51 -0.75 4.58 4.52 1ryvA11 CYS 16 HB2 -0.05 0.08 -0.12 -0.04 2.97 2.83 1ryvA11 CYS 16 HB3 -0.05 0.02 -0.19 -0.04 2.97 2.70 1ryvA11 CYS 17 H -0.00 0.62 0.09 -0.55 8.50 8.66 1ryvA11 CYS 17 HA -0.00 0.09 0.42 -0.75 4.58 4.33 1ryvA11 CYS 17 HB2 0.02 0.07 -0.35 -0.04 2.97 2.66 1ryvA11 CYS 17 HB3 0.02 -0.12 -0.04 -0.04 2.97 2.79 1ryvA11 LYS 18 H -0.01 0.22 0.17 -0.55 8.42 8.24 1ryvA11 LYS 18 HA -0.03 0.10 0.44 -0.75 4.32 4.08 1ryvA11 LYS 18 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1ryvA11 LYS 18 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 1ryvA11 LYS 18 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1ryvA11 LYS 18 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 1ryvA11 LYS 18 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1ryvA11 LYS 18 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1ryvA11 LYS 18 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1ryvA11 LYS 18 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 1ryvA11 SER 19 H -0.00 0.04 -0.18 -0.55 8.46 7.77 1ryvA11 SER 19 HA 0.00 0.11 0.35 -0.75 4.49 4.19 1ryvA11 SER 19 HB2 0.01 -0.09 0.02 -0.04 3.95 3.85 1ryvA11 SER 19 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94 1ryvA11 SER 20 H 0.01 0.04 -0.41 -0.55 8.46 7.56 1ryvA11 SER 20 HA 0.05 0.15 0.54 -0.75 4.49 4.47 1ryvA11 SER 20 HB2 0.05 -0.07 -0.02 -0.04 3.95 3.87 1ryvA11 SER 20 HB3 0.05 0.02 -0.11 -0.04 3.93 3.85 1ryvA11 ASN 21 H -0.02 0.12 -0.65 -0.55 8.53 7.43 1ryvA11 ASN 21 HA -0.10 -0.01 0.33 -0.75 4.76 4.23 1ryvA11 ASN 21 HB2 -0.03 0.01 -0.42 -0.04 2.88 2.40 1ryvA11 ASN 21 HB3 -0.23 0.03 0.23 -0.04 2.79 2.78 1ryvA11 ASN 21 HD21 -0.04 0.06 -0.02 -0.04 7.03 6.99 1ryvA11 ASN 21 HD22 -0.06 -0.05 0.00 -0.04 7.74 7.59 1ryvA11 LEU 22 H -0.10 0.19 -0.02 -0.55 8.37 7.90 1ryvA11 LEU 22 HA -0.24 0.23 0.82 -0.75 4.35 4.40 1ryvA11 LEU 22 HB2 -0.05 -0.05 -0.16 -0.04 1.64 1.35 1ryvA11 LEU 22 HB3 -0.09 -0.07 -0.19 -0.04 1.64 1.25 1ryvA11 LEU 22 HG -0.01 0.17 -1.01 -0.04 1.64 0.74 1ryvA11 LEU 22 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.67 1ryvA11 LEU 22 HD23 0.07 0.01 -0.39 -0.04 0.89 0.54 1ryvA11 VAL 23 H -0.19 0.72 0.31 -0.55 8.24 8.54 1ryvA11 VAL 23 HA -0.10 0.13 0.84 -0.75 4.13 4.26 1ryvA11 VAL 23 HB -0.08 0.05 -0.04 -0.04 2.12 2.01 1ryvA11 VAL 23 HG13 -0.12 0.01 -0.24 -0.04 0.97 0.58 1ryvA11 VAL 23 HG23 -0.13 -0.03 -0.04 -0.04 0.95 0.71 1ryvA11 CYS 24 H -0.07 0.15 0.09 -0.55 8.50 8.12 1ryvA11 CYS 24 HA -0.12 0.22 0.35 -0.75 4.58 4.28 1ryvA11 CYS 24 HB2 -0.03 -0.14 0.00 -0.04 2.97 2.76 1ryvA11 CYS 24 HB3 -0.01 0.06 -0.07 -0.04 2.97 2.92 1ryvA11 SER 25 H -0.05 0.53 0.32 -0.55 8.46 8.72 1ryvA11 SER 25 HA 0.07 0.13 0.50 -0.75 4.49 4.43 1ryvA11 SER 25 HB2 0.20 0.19 0.14 -0.04 3.95 4.43 1ryvA11 SER 25 HB3 0.50 -0.20 0.15 -0.04 3.93 4.34 1ryvA11 ARG 26 H 0.08 0.19 0.17 -0.55 8.46 8.35 1ryvA11 ARG 26 HA 0.05 0.16 0.61 -0.75 4.34 4.41 1ryvA11 ARG 26 HB2 0.04 -0.02 0.12 -0.04 1.90 2.00 1ryvA11 ARG 26 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 1ryvA11 ARG 26 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1ryvA11 ARG 26 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 1ryvA11 ARG 26 HD2 0.01 0.06 -0.01 -0.04 3.22 3.25 1ryvA11 ARG 26 HD3 0.03 -0.03 0.04 -0.04 3.22 3.21 1ryvA11 ALA 27 H 0.13 -0.12 -0.21 -0.55 8.40 7.65 1ryvA11 ALA 27 HA -0.04 0.27 0.86 -0.75 4.34 4.68 1ryvA11 ALA 27 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 1ryvA11 HIS 28 H 0.25 -0.07 0.04 -0.55 8.41 8.09 1ryvA11 HIS 28 HA -0.01 0.22 0.60 -0.75 4.63 4.68 1ryvA11 HIS 28 HB2 0.18 -0.10 0.04 -0.04 3.26 3.35 1ryvA11 HIS 28 HB3 -0.40 0.08 -0.00 -0.04 3.20 2.84 1ryvA11 HIS 28 HD2 0.08 -0.06 -0.01 -0.04 6.97 6.93 1ryvA11 HIS 28 HE1 -0.10 0.02 -0.03 -0.04 7.75 7.59 1ryvA11 ARG 29 H 0.23 -0.09 -0.37 -0.55 8.46 7.68 1ryvA11 ARG 29 HA 0.15 0.16 0.28 -0.75 4.34 4.18 1ryvA11 ARG 29 HB2 0.10 0.18 -0.24 -0.04 1.90 1.90 1ryvA11 ARG 29 HB3 0.09 0.11 0.24 -0.04 1.80 2.21 1ryvA11 ARG 29 HG2 0.06 -0.04 0.00 -0.04 1.67 1.65 1ryvA11 ARG 29 HG3 0.07 -0.07 -0.35 -0.04 1.67 1.27 1ryvA11 ARG 29 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1ryvA11 ARG 29 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 1ryvA11 TRP 30 H 0.45 -0.01 0.03 -0.55 7.97 7.90 1ryvA11 TRP 30 HA 0.01 0.01 0.83 -0.75 4.62 4.72 1ryvA11 TRP 30 HB2 -0.03 0.22 -0.13 -0.04 3.23 3.25 1ryvA11 TRP 30 HB3 0.02 0.16 -0.45 -0.04 3.23 2.92 1ryvA11 TRP 30 HD1 0.11 -0.24 -0.14 -0.04 7.22 6.90 1ryvA11 TRP 30 HE1 0.06 -0.07 -0.06 -0.04 10.20 10.09 1ryvA11 TRP 30 HE3 -0.19 0.10 -0.06 -0.04 7.59 7.40 1ryvA11 TRP 30 HZ2 0.05 -0.04 -0.03 -0.04 7.44 7.38 1ryvA11 TRP 30 HZ3 -0.80 -0.02 -0.01 -0.04 7.13 6.26 1ryvA11 TRP 30 HH2 -0.06 -0.02 0.00 -0.04 7.19 7.07 1ryvA11 CYS 31 H -0.01 0.83 0.12 -0.55 8.50 8.89 1ryvA11 CYS 31 HA -0.29 0.05 0.32 -0.75 4.58 3.91 1ryvA11 CYS 31 HB2 -0.08 0.14 0.14 -0.04 2.97 3.13 1ryvA11 CYS 31 HB3 -0.09 -0.06 -0.17 -0.04 2.97 2.62 1ryvA11 LYS 32 H -0.48 0.71 0.36 -0.55 8.42 8.45 1ryvA11 LYS 32 HA -0.38 0.15 0.87 -0.75 4.32 4.20 1ryvA11 LYS 32 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.82 1ryvA11 LYS 32 HB3 -1.50 -0.01 -0.15 -0.04 1.79 0.09 1ryvA11 LYS 32 HG2 -0.29 -0.04 0.03 -0.04 1.46 1.12 1ryvA11 LYS 32 HG3 -0.23 0.00 -0.02 -0.04 1.46 1.17 1ryvA11 LYS 32 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.46 1ryvA11 LYS 32 HD3 0.05 0.12 -0.20 -0.04 1.68 1.61 1ryvA11 LYS 32 HE2 0.36 0.04 -0.02 -0.04 2.99 3.32 1ryvA11 LYS 32 HE3 0.31 -0.10 -0.01 -0.04 2.99 3.14 1ryvA11 TYR 33 H 0.09 0.13 0.14 -0.55 8.29 8.10 1ryvA11 TYR 33 HA -0.17 0.22 0.74 -0.75 4.56 4.59 1ryvA11 TYR 33 HB2 -0.57 -0.04 0.11 -0.04 3.06 2.52 1ryvA11 TYR 33 HB3 -0.20 -0.07 0.05 -0.04 2.98 2.72 1ryvA11 TYR 33 HD2 -0.22 -0.12 -0.17 -0.04 7.15 6.60 1ryvA11 TYR 33 HE2 -0.10 0.13 0.05 -0.04 6.85 6.88 1ryvA11 GLU 34 H -0.41 0.24 0.12 -0.55 8.60 8.01 1ryvA11 GLU 34 HA -0.03 -0.01 0.44 -0.75 4.29 3.93 1ryvA11 GLU 34 HB2 -0.17 -0.00 0.09 -0.04 2.09 1.97 1ryvA11 GLU 34 HB3 -0.16 0.06 0.18 -0.04 1.99 2.03 1ryvA11 GLU 34 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.22 1ryvA11 GLU 34 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1ryvA11 ILE 35 H 0.05 0.17 0.16 -0.55 8.25 8.09 1ryvA11 ILE 35 HA 0.06 0.02 0.19 -0.75 4.18 3.70 1ryvA11 ILE 35 HB 0.03 0.21 -0.14 -0.04 1.89 1.95 1ryvA11 ILE 35 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 1ryvA11 ILE 35 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 1ryvA11 ILE 35 HG23 0.03 -0.00 0.03 -0.04 0.93 0.95 1ryvA11 ILE 35 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65