============================================================================= 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 2.331 -3.162 7.792 -99.200 -91.000 HIS 28 0.900 -7.671 2.078 9.478 -99.200 -91.000 TRP 30 1.040 -3.489 0.587 6.151 -99.200 -91.000 TRP6 30 1.020 -1.991 -0.736 7.471 -99.200 -91.000 TYR 33 0.840 1.322 -10.295 2.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA12 GLU 1 HA 0.01 -0.11 0.21 -0.75 4.29 3.65 1ryvA12 GLU 1 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1ryvA12 GLU 1 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 1ryvA12 GLU 1 HG2 0.01 0.12 -0.15 -0.04 2.34 2.28 1ryvA12 GLU 1 HG3 0.01 -0.06 0.04 -0.04 2.34 2.30 1ryvA12 CYS 2 H 0.01 0.03 0.09 -0.55 8.50 8.09 1ryvA12 CYS 2 HA 0.01 0.23 0.70 -0.75 4.58 4.76 1ryvA12 CYS 2 HB2 0.01 0.03 0.01 -0.04 2.97 2.98 1ryvA12 CYS 2 HB3 0.01 -0.07 0.06 -0.04 2.97 2.94 1ryvA12 LEU 3 H 0.01 0.42 0.21 -0.55 8.37 8.46 1ryvA12 LEU 3 HA 0.02 0.07 0.66 -0.75 4.35 4.34 1ryvA12 LEU 3 HB2 0.01 -0.05 0.15 -0.04 1.64 1.71 1ryvA12 LEU 3 HB3 0.02 0.13 0.01 -0.04 1.64 1.75 1ryvA12 LEU 3 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1ryvA12 LEU 3 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1ryvA12 LEU 3 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1ryvA12 GLY 4 H 0.04 0.17 0.16 -0.55 8.43 8.25 1ryvA12 GLY 4 HA2 0.05 0.03 0.61 -0.51 4.01 4.20 1ryvA12 GLY 4 HA3 0.07 0.05 0.36 -0.51 4.01 3.97 1ryvA12 PHE 5 H 0.20 0.07 0.13 -0.55 8.34 8.20 1ryvA12 PHE 5 HA -0.05 0.11 0.43 -0.75 4.62 4.36 1ryvA12 PHE 5 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.14 1ryvA12 PHE 5 HB3 0.03 -0.02 0.14 -0.04 3.06 3.16 1ryvA12 PHE 5 HD2 -0.03 -0.03 -0.13 -0.04 7.28 7.05 1ryvA12 PHE 5 HE2 0.01 -0.09 0.04 -0.04 7.38 7.31 1ryvA12 PHE 5 HZ 0.39 -0.02 0.02 -0.04 7.32 7.67 1ryvA12 GLY 6 H -0.48 0.39 0.22 -0.55 8.43 8.01 1ryvA12 GLY 6 HA2 0.11 -0.01 0.39 -0.51 4.01 3.98 1ryvA12 GLY 6 HA3 -0.05 0.14 0.76 -0.51 4.01 4.35 1ryvA12 LYS 7 H 0.03 0.21 -0.60 -0.55 8.42 7.51 1ryvA12 LYS 7 HA 0.04 0.02 0.41 -0.75 4.32 4.03 1ryvA12 LYS 7 HB2 0.04 0.04 0.04 -0.04 1.87 1.94 1ryvA12 LYS 7 HB3 0.04 0.15 -0.00 -0.04 1.79 1.93 1ryvA12 LYS 7 HG2 0.03 0.04 0.06 -0.04 1.46 1.54 1ryvA12 LYS 7 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 1ryvA12 LYS 7 HD2 0.03 -0.15 0.06 -0.04 1.69 1.59 1ryvA12 LYS 7 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1ryvA12 LYS 7 HE2 0.03 -0.05 -0.12 -0.04 2.99 2.81 1ryvA12 LYS 7 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1ryvA12 GLY 8 H 0.05 0.04 0.19 -0.55 8.43 8.16 1ryvA12 GLY 8 HA2 0.18 0.18 0.71 -0.51 4.01 4.57 1ryvA12 GLY 8 HA3 0.08 0.04 0.44 -0.51 4.01 4.06 1ryvA12 CYS 9 H 0.09 0.53 -0.04 -0.55 8.50 8.54 1ryvA12 CYS 9 HA 0.02 0.17 0.61 -0.75 4.58 4.62 1ryvA12 CYS 9 HB2 -0.01 -0.10 -0.09 -0.04 2.97 2.72 1ryvA12 CYS 9 HB3 -0.01 0.06 -0.60 -0.04 2.97 2.37 1ryvA12 ASN 10 H 0.01 0.11 0.03 -0.55 8.53 8.13 1ryvA12 ASN 10 HA 0.02 0.25 0.86 -0.75 4.76 5.14 1ryvA12 ASN 10 HB2 0.01 0.19 0.01 -0.04 2.88 3.05 1ryvA12 ASN 10 HB3 0.01 -0.33 -0.11 -0.04 2.79 2.32 1ryvA12 ASN 10 HD21 0.01 -0.13 0.00 -0.04 7.03 6.88 1ryvA12 ASN 10 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 1ryvA12 PRO 11 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1ryvA12 PRO 11 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1ryvA12 PRO 11 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1ryvA12 PRO 11 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 1ryvA12 PRO 11 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1ryvA12 PRO 11 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1ryvA12 PRO 11 HD3 0.03 0.25 0.10 -0.04 3.65 3.99 1ryvA12 SER 12 H 0.01 0.11 -0.07 -0.55 8.46 7.96 1ryvA12 SER 12 HA 0.00 0.12 0.49 -0.75 4.49 4.34 1ryvA12 SER 12 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1ryvA12 SER 12 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1ryvA12 ASN 13 H 0.01 -0.04 -0.42 -0.55 8.53 7.53 1ryvA12 ASN 13 HA 0.00 0.23 0.78 -0.75 4.76 5.01 1ryvA12 ASN 13 HB2 0.00 -0.04 -0.13 -0.04 2.88 2.67 1ryvA12 ASN 13 HB3 0.01 -0.04 0.12 -0.04 2.79 2.83 1ryvA12 ASN 13 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1ryvA12 ASN 13 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1ryvA12 ASP 14 H -0.00 0.20 -0.20 -0.55 8.40 7.85 1ryvA12 ASP 14 HA -0.00 -0.02 0.49 -0.75 4.63 4.35 1ryvA12 ASP 14 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1ryvA12 ASP 14 HB3 -0.01 0.01 0.15 -0.04 2.70 2.80 1ryvA12 GLN 15 H -0.00 0.03 0.21 -0.55 8.47 8.16 1ryvA12 GLN 15 HA 0.00 0.21 0.80 -0.75 4.36 4.62 1ryvA12 GLN 15 HB2 0.00 0.11 -0.00 -0.04 2.15 2.22 1ryvA12 GLN 15 HB3 0.01 -0.04 0.22 -0.04 2.02 2.16 1ryvA12 GLN 15 HG2 0.00 0.02 0.09 -0.04 2.40 2.48 1ryvA12 GLN 15 HG3 0.00 0.00 -0.07 -0.04 2.39 2.28 1ryvA12 GLN 15 HE21 0.01 -0.02 0.00 -0.04 6.97 6.91 1ryvA12 GLN 15 HE22 0.01 0.06 0.03 -0.04 7.69 7.75 1ryvA12 CYS 16 H -0.01 0.06 -0.08 -0.55 8.50 7.93 1ryvA12 CYS 16 HA 0.00 0.19 0.62 -0.75 4.58 4.64 1ryvA12 CYS 16 HB2 -0.03 -0.12 -0.05 -0.04 2.97 2.73 1ryvA12 CYS 16 HB3 -0.01 0.14 -0.06 -0.04 2.97 2.99 1ryvA12 CYS 17 H 0.02 0.56 0.25 -0.55 8.50 8.78 1ryvA12 CYS 17 HA 0.01 0.09 0.46 -0.75 4.58 4.38 1ryvA12 CYS 17 HB2 0.03 0.09 0.12 -0.04 2.97 3.17 1ryvA12 CYS 17 HB3 0.02 -0.21 0.01 -0.04 2.97 2.75 1ryvA12 LYS 18 H 0.01 0.21 0.16 -0.55 8.42 8.24 1ryvA12 LYS 18 HA 0.01 0.10 0.59 -0.75 4.32 4.27 1ryvA12 LYS 18 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1ryvA12 LYS 18 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 1ryvA12 LYS 18 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1ryvA12 LYS 18 HG3 0.00 0.08 -0.00 -0.04 1.46 1.50 1ryvA12 LYS 18 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1ryvA12 LYS 18 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1ryvA12 LYS 18 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1ryvA12 LYS 18 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1ryvA12 SER 19 H 0.01 0.03 -0.44 -0.55 8.46 7.51 1ryvA12 SER 19 HA -0.00 0.13 0.42 -0.75 4.49 4.28 1ryvA12 SER 19 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1ryvA12 SER 19 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 1ryvA12 SER 20 H 0.00 0.07 -0.23 -0.55 8.46 7.75 1ryvA12 SER 20 HA -0.05 0.24 0.74 -0.75 4.49 4.67 1ryvA12 SER 20 HB2 -0.06 -0.07 -0.10 -0.04 3.95 3.68 1ryvA12 SER 20 HB3 -0.04 -0.01 -0.12 -0.04 3.93 3.72 1ryvA12 ASN 21 H 0.03 0.04 -0.47 -0.55 8.53 7.58 1ryvA12 ASN 21 HA 0.04 0.02 0.30 -0.75 4.76 4.36 1ryvA12 ASN 21 HB2 0.08 -0.02 -0.40 -0.04 2.88 2.50 1ryvA12 ASN 21 HB3 0.18 0.07 0.22 -0.04 2.79 3.21 1ryvA12 ASN 21 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1ryvA12 ASN 21 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 1ryvA12 LEU 22 H 0.03 0.19 -0.01 -0.55 8.37 8.04 1ryvA12 LEU 22 HA 0.07 0.23 0.80 -0.75 4.35 4.69 1ryvA12 LEU 22 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 1ryvA12 LEU 22 HB3 -0.02 -0.02 -0.14 -0.04 1.64 1.42 1ryvA12 LEU 22 HG 0.09 0.04 -0.64 -0.04 1.64 1.09 1ryvA12 LEU 22 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1ryvA12 LEU 22 HD23 0.17 0.01 -0.44 -0.04 0.89 0.59 1ryvA12 VAL 23 H -0.09 0.63 0.33 -0.55 8.24 8.57 1ryvA12 VAL 23 HA -0.05 0.16 0.83 -0.75 4.13 4.32 1ryvA12 VAL 23 HB -0.06 0.00 0.06 -0.04 2.12 2.08 1ryvA12 VAL 23 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.75 1ryvA12 VAL 23 HG23 -0.11 -0.00 -0.12 -0.04 0.95 0.68 1ryvA12 CYS 24 H -0.05 0.15 0.11 -0.55 8.50 8.16 1ryvA12 CYS 24 HA -0.11 0.21 0.57 -0.75 4.58 4.50 1ryvA12 CYS 24 HB2 -0.03 -0.06 -0.06 -0.04 2.97 2.78 1ryvA12 CYS 24 HB3 -0.02 0.03 0.01 -0.04 2.97 2.94 1ryvA12 SER 25 H -0.09 0.48 0.25 -0.55 8.46 8.55 1ryvA12 SER 25 HA 0.03 0.13 0.49 -0.75 4.49 4.39 1ryvA12 SER 25 HB2 -0.07 0.22 0.07 -0.04 3.95 4.13 1ryvA12 SER 25 HB3 0.44 -0.23 0.02 -0.04 3.93 4.12 1ryvA12 ARG 26 H 0.08 0.06 0.19 -0.55 8.46 8.24 1ryvA12 ARG 26 HA 0.05 0.26 0.80 -0.75 4.34 4.70 1ryvA12 ARG 26 HB2 0.03 0.05 0.02 -0.04 1.90 1.95 1ryvA12 ARG 26 HB3 0.03 -0.04 0.10 -0.04 1.80 1.85 1ryvA12 ARG 26 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1ryvA12 ARG 26 HG3 0.02 0.03 0.02 -0.04 1.67 1.69 1ryvA12 ARG 26 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1ryvA12 ARG 26 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ryvA12 ALA 27 H 0.06 -0.04 0.15 -0.55 8.40 8.03 1ryvA12 ALA 27 HA -0.04 0.17 0.50 -0.75 4.34 4.22 1ryvA12 ALA 27 HB3 -0.10 0.00 0.10 -0.04 1.41 1.38 1ryvA12 HIS 28 H 0.18 -0.07 -0.05 -0.55 8.41 7.91 1ryvA12 HIS 28 HA -0.02 0.23 0.61 -0.75 4.63 4.70 1ryvA12 HIS 28 HB2 0.09 -0.12 0.01 -0.04 3.26 3.19 1ryvA12 HIS 28 HB3 -0.43 0.08 -0.11 -0.04 3.20 2.70 1ryvA12 HIS 28 HD2 -0.13 0.08 -0.00 -0.04 6.97 6.87 1ryvA12 HIS 28 HE1 -0.12 0.00 -0.03 -0.04 7.75 7.55 1ryvA12 ARG 29 H 0.25 -0.17 -0.65 -0.55 8.46 7.33 1ryvA12 ARG 29 HA 0.15 0.28 0.16 -0.75 4.34 4.18 1ryvA12 ARG 29 HB2 0.11 0.14 -0.51 -0.04 1.90 1.60 1ryvA12 ARG 29 HB3 0.10 0.01 0.21 -0.04 1.80 2.07 1ryvA12 ARG 29 HG2 0.07 0.05 0.01 -0.04 1.67 1.76 1ryvA12 ARG 29 HG3 0.07 0.12 -0.23 -0.04 1.67 1.59 1ryvA12 ARG 29 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 1ryvA12 ARG 29 HD3 0.04 -0.06 0.03 -0.04 3.22 3.19 1ryvA12 TRP 30 H 0.38 -0.05 -0.02 -0.55 7.97 7.74 1ryvA12 TRP 30 HA -0.03 0.06 0.68 -0.75 4.62 4.58 1ryvA12 TRP 30 HB2 -0.11 0.25 -0.15 -0.04 3.23 3.18 1ryvA12 TRP 30 HB3 -0.04 0.15 -0.49 -0.04 3.23 2.81 1ryvA12 TRP 30 HD1 0.07 -0.27 -0.28 -0.04 7.22 6.70 1ryvA12 TRP 30 HE1 0.09 -0.09 -0.10 -0.04 10.20 10.07 1ryvA12 TRP 30 HE3 -0.38 0.02 0.02 -0.04 7.59 7.21 1ryvA12 TRP 30 HZ2 0.07 -0.04 -0.04 -0.04 7.44 7.39 1ryvA12 TRP 30 HZ3 -1.26 -0.06 0.05 -0.04 7.13 5.82 1ryvA12 TRP 30 HH2 0.07 -0.03 0.02 -0.04 7.19 7.21 1ryvA12 CYS 31 H -0.03 0.71 0.05 -0.55 8.50 8.68 1ryvA12 CYS 31 HA -0.30 0.20 0.51 -0.75 4.58 4.23 1ryvA12 CYS 31 HB2 -0.12 0.11 0.16 -0.04 2.97 3.08 1ryvA12 CYS 31 HB3 -0.09 -0.12 -0.15 -0.04 2.97 2.56 1ryvA12 LYS 32 H -0.46 0.67 0.34 -0.55 8.42 8.42 1ryvA12 LYS 32 HA -0.52 0.13 0.85 -0.75 4.32 4.03 1ryvA12 LYS 32 HB2 -0.18 0.03 0.04 -0.04 1.87 1.71 1ryvA12 LYS 32 HB3 -1.43 -0.01 -0.21 -0.04 1.79 0.10 1ryvA12 LYS 32 HG2 -0.45 0.11 -0.05 -0.04 1.46 1.03 1ryvA12 LYS 32 HG3 -0.22 -0.04 -0.17 -0.04 1.46 1.00 1ryvA12 LYS 32 HD2 -0.00 0.06 -0.14 -0.04 1.69 1.57 1ryvA12 LYS 32 HD3 0.07 -0.09 -0.07 -0.04 1.68 1.54 1ryvA12 LYS 32 HE2 -0.07 0.05 -0.42 -0.04 2.99 2.51 1ryvA12 LYS 32 HE3 -0.05 0.03 -0.20 -0.04 2.99 2.74 1ryvA12 TYR 33 H 0.17 0.15 0.17 -0.55 8.29 8.22 1ryvA12 TYR 33 HA -0.06 0.24 0.97 -0.75 4.56 4.96 1ryvA12 TYR 33 HB2 -0.10 0.01 -0.07 -0.04 3.06 2.87 1ryvA12 TYR 33 HB3 -0.08 -0.06 0.07 -0.04 2.98 2.87 1ryvA12 TYR 33 HD2 -0.05 0.09 -0.10 -0.04 7.15 7.05 1ryvA12 TYR 33 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.69 1ryvA12 GLU 34 H -0.96 0.33 0.17 -0.55 8.60 7.59 1ryvA12 GLU 34 HA -0.18 0.11 0.89 -0.75 4.29 4.36 1ryvA12 GLU 34 HB2 -0.20 -0.02 -0.11 -0.04 2.09 1.73 1ryvA12 GLU 34 HB3 -0.24 0.04 0.06 -0.04 1.99 1.81 1ryvA12 GLU 34 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 1ryvA12 GLU 34 HG3 -0.08 0.00 -0.04 -0.04 2.34 2.19 1ryvA12 ILE 35 H -0.09 0.14 0.03 -0.55 8.25 7.79 1ryvA12 ILE 35 HA -0.01 0.15 0.30 -0.75 4.18 3.86 1ryvA12 ILE 35 HB 0.10 0.01 0.05 -0.04 1.89 2.02 1ryvA12 ILE 35 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 1ryvA12 ILE 35 HG13 0.09 0.04 0.05 -0.04 1.21 1.34 1ryvA12 ILE 35 HG23 0.01 -0.00 0.05 -0.04 0.93 0.95 1ryvA12 ILE 35 HD13 0.06 0.00 0.01 -0.04 0.88 0.91