============================================================================= 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 0.941 -4.768 7.224 -99.200 -91.000 HIS 28 0.900 -8.986 0.993 7.313 -99.200 -91.000 TRP 30 1.040 -4.112 0.023 5.345 -99.200 -91.000 TRP6 30 1.020 -3.104 -1.650 6.732 -99.200 -91.000 TYR 33 0.840 1.709 -9.583 3.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA3 GLU 1 HA 0.00 -0.11 0.22 -0.75 4.29 3.64 1ryvA3 GLU 1 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1ryvA3 GLU 1 HB3 0.01 0.03 -0.08 -0.04 1.99 1.90 1ryvA3 GLU 1 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1ryvA3 GLU 1 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 1ryvA3 CYS 2 H 0.00 0.03 0.09 -0.55 8.50 8.07 1ryvA3 CYS 2 HA -0.00 0.24 0.68 -0.75 4.58 4.74 1ryvA3 CYS 2 HB2 -0.00 0.03 0.01 -0.04 2.97 2.97 1ryvA3 CYS 2 HB3 0.00 -0.07 0.07 -0.04 2.97 2.92 1ryvA3 LEU 3 H -0.01 0.40 0.19 -0.55 8.37 8.41 1ryvA3 LEU 3 HA 0.01 0.09 0.69 -0.75 4.35 4.38 1ryvA3 LEU 3 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 1ryvA3 LEU 3 HB3 -0.00 0.04 -0.16 -0.04 1.64 1.48 1ryvA3 LEU 3 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 1ryvA3 LEU 3 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1ryvA3 LEU 3 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1ryvA3 GLY 4 H 0.02 0.17 0.12 -0.55 8.43 8.19 1ryvA3 GLY 4 HA2 0.01 0.06 0.75 -0.51 4.01 4.32 1ryvA3 GLY 4 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1ryvA3 PHE 5 H 0.18 0.07 0.10 -0.55 8.34 8.13 1ryvA3 PHE 5 HA -0.13 0.18 0.34 -0.75 4.62 4.25 1ryvA3 PHE 5 HB2 0.01 -0.01 0.04 -0.04 3.15 3.14 1ryvA3 PHE 5 HB3 0.06 -0.03 0.13 -0.04 3.06 3.18 1ryvA3 PHE 5 HD2 -0.04 -0.03 -0.10 -0.04 7.28 7.07 1ryvA3 PHE 5 HE2 0.04 -0.08 0.05 -0.04 7.38 7.35 1ryvA3 PHE 5 HZ 0.33 -0.01 0.01 -0.04 7.32 7.62 1ryvA3 GLY 6 H -0.51 0.50 0.26 -0.55 8.43 8.14 1ryvA3 GLY 6 HA2 0.10 -0.02 0.39 -0.51 4.01 3.98 1ryvA3 GLY 6 HA3 -0.06 0.13 0.77 -0.51 4.01 4.35 1ryvA3 LYS 7 H 0.01 0.26 -0.56 -0.55 8.42 7.58 1ryvA3 LYS 7 HA 0.05 0.03 0.41 -0.75 4.32 4.06 1ryvA3 LYS 7 HB2 0.02 0.15 0.07 -0.04 1.87 2.07 1ryvA3 LYS 7 HB3 0.03 0.10 -0.01 -0.04 1.79 1.87 1ryvA3 LYS 7 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1ryvA3 LYS 7 HG3 0.03 -0.11 0.07 -0.04 1.46 1.41 1ryvA3 LYS 7 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1ryvA3 LYS 7 HD3 0.03 -0.01 0.09 -0.04 1.68 1.75 1ryvA3 LYS 7 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1ryvA3 LYS 7 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1ryvA3 GLY 8 H 0.06 0.07 0.20 -0.55 8.43 8.21 1ryvA3 GLY 8 HA2 0.18 0.16 0.87 -0.51 4.01 4.71 1ryvA3 GLY 8 HA3 0.08 0.02 0.42 -0.51 4.01 4.03 1ryvA3 CYS 9 H 0.11 0.34 -0.42 -0.55 8.50 7.98 1ryvA3 CYS 9 HA 0.02 0.14 0.65 -0.75 4.58 4.65 1ryvA3 CYS 9 HB2 -0.01 0.07 -0.46 -0.04 2.97 2.53 1ryvA3 CYS 9 HB3 -0.03 -0.10 -0.33 -0.04 2.97 2.48 1ryvA3 ASN 10 H 0.01 0.19 0.04 -0.55 8.53 8.22 1ryvA3 ASN 10 HA 0.03 0.22 0.66 -0.75 4.76 4.92 1ryvA3 ASN 10 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 1ryvA3 ASN 10 HB3 0.01 -0.14 -0.01 -0.04 2.79 2.62 1ryvA3 ASN 10 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 1ryvA3 ASN 10 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 1ryvA3 PRO 11 HA 0.00 0.14 0.32 -0.51 4.44 4.39 1ryvA3 PRO 11 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 1ryvA3 PRO 11 HB3 0.02 0.09 -0.10 -0.04 2.02 1.99 1ryvA3 PRO 11 HG2 0.02 -0.06 0.12 -0.04 2.03 2.07 1ryvA3 PRO 11 HG3 0.03 0.00 0.10 -0.04 2.03 2.12 1ryvA3 PRO 11 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 1ryvA3 PRO 11 HD3 0.04 0.41 0.30 -0.04 3.65 4.36 1ryvA3 SER 12 H 0.01 0.11 -0.06 -0.55 8.46 7.98 1ryvA3 SER 12 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1ryvA3 SER 12 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1ryvA3 SER 12 HB3 0.00 0.05 0.00 -0.04 3.93 3.94 1ryvA3 ASN 13 H 0.00 -0.01 -0.40 -0.55 8.53 7.57 1ryvA3 ASN 13 HA -0.00 0.19 0.65 -0.75 4.76 4.85 1ryvA3 ASN 13 HB2 0.00 -0.08 0.09 -0.04 2.88 2.85 1ryvA3 ASN 13 HB3 0.00 0.04 0.10 -0.04 2.79 2.89 1ryvA3 ASN 13 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.01 1ryvA3 ASN 13 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1ryvA3 ASP 14 H -0.01 0.34 -0.42 -0.55 8.40 7.76 1ryvA3 ASP 14 HA -0.02 0.06 0.42 -0.75 4.63 4.34 1ryvA3 ASP 14 HB2 -0.01 0.14 0.16 -0.04 2.71 2.95 1ryvA3 ASP 14 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.69 1ryvA3 GLN 15 H -0.02 0.12 0.17 -0.55 8.47 8.19 1ryvA3 GLN 15 HA -0.02 0.18 0.74 -0.75 4.36 4.51 1ryvA3 GLN 15 HB2 -0.01 0.08 -0.23 -0.04 2.15 1.95 1ryvA3 GLN 15 HB3 -0.01 -0.03 0.17 -0.04 2.02 2.10 1ryvA3 GLN 15 HG2 -0.01 -0.04 0.11 -0.04 2.40 2.43 1ryvA3 GLN 15 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 1ryvA3 GLN 15 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1ryvA3 GLN 15 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 1ryvA3 CYS 16 H -0.04 0.07 -0.07 -0.55 8.50 7.91 1ryvA3 CYS 16 HA -0.04 0.17 0.54 -0.75 4.58 4.51 1ryvA3 CYS 16 HB2 -0.07 -0.11 -0.08 -0.04 2.97 2.67 1ryvA3 CYS 16 HB3 -0.07 0.13 -0.17 -0.04 2.97 2.81 1ryvA3 CYS 17 H -0.03 0.51 0.22 -0.55 8.50 8.65 1ryvA3 CYS 17 HA -0.02 0.10 0.48 -0.75 4.58 4.39 1ryvA3 CYS 17 HB2 -0.01 0.05 0.10 -0.04 2.97 3.06 1ryvA3 CYS 17 HB3 -0.02 -0.20 -0.00 -0.04 2.97 2.71 1ryvA3 LYS 18 H -0.03 0.22 0.15 -0.55 8.42 8.21 1ryvA3 LYS 18 HA -0.06 0.12 0.59 -0.75 4.32 4.21 1ryvA3 LYS 18 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 1ryvA3 LYS 18 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 1ryvA3 LYS 18 HG2 -0.05 0.04 0.00 -0.04 1.46 1.42 1ryvA3 LYS 18 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1ryvA3 LYS 18 HD2 -0.03 0.00 0.06 -0.04 1.69 1.69 1ryvA3 LYS 18 HD3 -0.04 -0.05 0.11 -0.04 1.68 1.65 1ryvA3 LYS 18 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1ryvA3 LYS 18 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.94 1ryvA3 SER 19 H -0.03 0.03 -0.39 -0.55 8.46 7.52 1ryvA3 SER 19 HA -0.01 0.14 0.44 -0.75 4.49 4.30 1ryvA3 SER 19 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 1ryvA3 SER 19 HB3 -0.01 0.01 0.06 -0.04 3.93 3.96 1ryvA3 SER 20 H -0.06 0.07 -0.22 -0.55 8.46 7.70 1ryvA3 SER 20 HA 0.00 0.24 0.72 -0.75 4.49 4.70 1ryvA3 SER 20 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.76 1ryvA3 SER 20 HB3 -0.15 0.03 -0.01 -0.04 3.93 3.76 1ryvA3 ASN 21 H -0.10 0.08 -0.55 -0.55 8.53 7.41 1ryvA3 ASN 21 HA -0.13 0.03 0.29 -0.75 4.76 4.20 1ryvA3 ASN 21 HB2 -0.08 -0.00 -0.26 -0.04 2.88 2.49 1ryvA3 ASN 21 HB3 -0.18 0.09 0.11 -0.04 2.79 2.76 1ryvA3 ASN 21 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 1ryvA3 ASN 21 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.62 1ryvA3 LEU 22 H -0.18 0.17 -0.03 -0.55 8.37 7.79 1ryvA3 LEU 22 HA -0.37 0.28 0.80 -0.75 4.35 4.31 1ryvA3 LEU 22 HB2 -0.15 -0.01 -0.06 -0.04 1.64 1.38 1ryvA3 LEU 22 HB3 -0.18 -0.02 -0.14 -0.04 1.64 1.26 1ryvA3 LEU 22 HG -0.48 0.10 -0.66 -0.04 1.64 0.56 1ryvA3 LEU 22 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1ryvA3 LEU 22 HD23 -0.15 0.01 -0.40 -0.04 0.89 0.31 1ryvA3 VAL 23 H -0.21 0.64 0.29 -0.55 8.24 8.41 1ryvA3 VAL 23 HA -0.10 0.13 0.83 -0.75 4.13 4.24 1ryvA3 VAL 23 HB -0.08 0.03 -0.05 -0.04 2.12 1.98 1ryvA3 VAL 23 HG13 -0.09 0.01 -0.28 -0.04 0.97 0.57 1ryvA3 VAL 23 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.69 1ryvA3 CYS 24 H -0.08 0.14 0.07 -0.55 8.50 8.08 1ryvA3 CYS 24 HA -0.14 0.16 0.39 -0.75 4.58 4.24 1ryvA3 CYS 24 HB2 -0.03 0.02 -0.15 -0.04 2.97 2.77 1ryvA3 CYS 24 HB3 -0.02 0.10 -0.62 -0.04 2.97 2.39 1ryvA3 SER 25 H -0.06 0.57 0.31 -0.55 8.46 8.72 1ryvA3 SER 25 HA 0.05 0.14 0.54 -0.75 4.49 4.47 1ryvA3 SER 25 HB2 0.47 -0.19 0.11 -0.04 3.95 4.30 1ryvA3 SER 25 HB3 0.31 -0.22 0.17 -0.04 3.93 4.14 1ryvA3 ARG 26 H 0.13 0.04 0.21 -0.55 8.46 8.29 1ryvA3 ARG 26 HA 0.07 0.26 0.89 -0.75 4.34 4.80 1ryvA3 ARG 26 HB2 0.07 -0.08 0.18 -0.04 1.90 2.03 1ryvA3 ARG 26 HB3 0.04 0.06 0.06 -0.04 1.80 1.92 1ryvA3 ARG 26 HG2 0.04 0.08 -0.18 -0.04 1.67 1.57 1ryvA3 ARG 26 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 1ryvA3 ARG 26 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1ryvA3 ARG 26 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1ryvA3 ALA 27 H 0.13 0.02 0.20 -0.55 8.40 8.20 1ryvA3 ALA 27 HA 0.02 0.16 0.49 -0.75 4.34 4.25 1ryvA3 ALA 27 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1ryvA3 HIS 28 H 0.34 -0.07 -0.05 -0.55 8.41 8.08 1ryvA3 HIS 28 HA -0.04 0.20 0.54 -0.75 4.63 4.57 1ryvA3 HIS 28 HB2 0.31 -0.11 0.03 -0.04 3.26 3.45 1ryvA3 HIS 28 HB3 -0.50 0.08 -0.05 -0.04 3.20 2.69 1ryvA3 HIS 28 HD2 0.06 -0.12 -0.02 -0.04 6.97 6.85 1ryvA3 HIS 28 HE1 -0.15 0.02 -0.02 -0.04 7.75 7.55 1ryvA3 ARG 29 H 0.24 -0.17 -0.71 -0.55 8.46 7.27 1ryvA3 ARG 29 HA 0.14 0.32 0.23 -0.75 4.34 4.29 1ryvA3 ARG 29 HB2 0.08 0.13 -0.47 -0.04 1.90 1.60 1ryvA3 ARG 29 HB3 0.08 -0.08 0.10 -0.04 1.80 1.86 1ryvA3 ARG 29 HG2 0.07 0.07 0.00 -0.04 1.67 1.77 1ryvA3 ARG 29 HG3 0.04 0.07 -0.18 -0.04 1.67 1.55 1ryvA3 ARG 29 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1ryvA3 ARG 29 HD3 0.04 -0.07 0.02 -0.04 3.22 3.16 1ryvA3 TRP 30 H 0.44 -0.04 -0.01 -0.55 7.97 7.81 1ryvA3 TRP 30 HA -0.02 0.04 0.89 -0.75 4.62 4.78 1ryvA3 TRP 30 HB2 -0.07 0.18 -0.11 -0.04 3.23 3.18 1ryvA3 TRP 30 HB3 0.00 0.19 -0.45 -0.04 3.23 2.93 1ryvA3 TRP 30 HD1 0.08 -0.25 -0.21 -0.04 7.22 6.79 1ryvA3 TRP 30 HE1 -0.10 -0.07 -0.07 -0.04 10.20 9.92 1ryvA3 TRP 30 HE3 -0.31 0.05 0.01 -0.04 7.59 7.30 1ryvA3 TRP 30 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.30 1ryvA3 TRP 30 HZ3 -0.92 -0.03 0.03 -0.04 7.13 6.17 1ryvA3 TRP 30 HH2 0.08 -0.03 0.02 -0.04 7.19 7.21 1ryvA3 CYS 31 H -0.08 0.71 0.11 -0.55 8.50 8.69 1ryvA3 CYS 31 HA -0.36 0.21 0.48 -0.75 4.58 4.16 1ryvA3 CYS 31 HB2 -0.13 0.26 0.02 -0.04 2.97 3.07 1ryvA3 CYS 31 HB3 -0.16 -0.13 -0.34 -0.04 2.97 2.30 1ryvA3 LYS 32 H -0.52 0.69 0.37 -0.55 8.42 8.41 1ryvA3 LYS 32 HA -0.44 0.11 0.88 -0.75 4.32 4.12 1ryvA3 LYS 32 HB2 -0.18 -0.04 0.13 -0.04 1.87 1.74 1ryvA3 LYS 32 HB3 -1.63 -0.02 -0.15 -0.04 1.79 -0.05 1ryvA3 LYS 32 HG2 -0.40 0.11 0.06 -0.04 1.46 1.20 1ryvA3 LYS 32 HG3 -0.18 0.12 -0.17 -0.04 1.46 1.19 1ryvA3 LYS 32 HD2 0.05 0.06 0.00 -0.04 1.69 1.76 1ryvA3 LYS 32 HD3 0.11 -0.10 -0.02 -0.04 1.68 1.64 1ryvA3 LYS 32 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 1ryvA3 LYS 32 HE3 -0.01 0.07 -0.05 -0.04 2.99 2.95 1ryvA3 TYR 33 H 0.20 0.07 0.15 -0.55 8.29 8.16 1ryvA3 TYR 33 HA -0.09 0.26 0.65 -0.75 4.56 4.63 1ryvA3 TYR 33 HB2 -0.16 -0.04 0.14 -0.04 3.06 2.96 1ryvA3 TYR 33 HB3 -0.08 -0.04 0.04 -0.04 2.98 2.86 1ryvA3 TYR 33 HD2 -0.33 -0.11 -0.00 -0.04 7.15 6.67 1ryvA3 TYR 33 HE2 -0.16 -0.05 -0.00 -0.04 6.85 6.59 1ryvA3 GLU 34 H 0.20 0.21 0.06 -0.55 8.60 8.52 1ryvA3 GLU 34 HA 0.03 0.18 0.82 -0.75 4.29 4.58 1ryvA3 GLU 34 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 1ryvA3 GLU 34 HB3 -0.03 0.04 -0.10 -0.04 1.99 1.86 1ryvA3 GLU 34 HG2 -0.07 0.17 0.07 -0.04 2.34 2.47 1ryvA3 GLU 34 HG3 0.06 -0.03 0.13 -0.04 2.34 2.46 1ryvA3 ILE 35 H 0.07 0.22 -0.19 -0.55 8.25 7.81 1ryvA3 ILE 35 HA 0.03 0.26 0.66 -0.75 4.18 4.37 1ryvA3 ILE 35 HB 0.04 0.02 -0.22 -0.04 1.89 1.69 1ryvA3 ILE 35 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 1ryvA3 ILE 35 HG13 0.00 0.03 0.07 -0.04 1.21 1.27 1ryvA3 ILE 35 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1ryvA3 ILE 35 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81