============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 2 1.000 -3.333 15.026 -12.200 -99.200 -91.000 HIS 31 0.900 4.875 -12.582 -8.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scyA16 ALA 1 HA -0.47 -0.06 0.15 -0.75 4.34 3.20 1scyA16 ALA 1 HB3 -0.23 -0.02 0.04 -0.04 1.41 1.16 1scyA16 PHE 2 H -0.68 0.09 0.02 -0.55 8.34 7.22 1scyA16 PHE 2 HA -0.00 0.10 0.44 -0.75 4.62 4.41 1scyA16 PHE 2 HB2 -0.00 -0.02 0.19 -0.04 3.15 3.28 1scyA16 PHE 2 HB3 -0.00 -0.00 0.08 -0.04 3.06 3.10 1scyA16 PHE 2 HD2 -0.00 0.02 0.01 -0.04 7.28 7.27 1scyA16 PHE 2 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1scyA16 PHE 2 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1scyA16 CYS 3 H 0.01 0.60 0.14 -0.55 8.50 8.70 1scyA16 CYS 3 HA 0.03 0.02 0.36 -0.75 4.58 4.24 1scyA16 CYS 3 HB2 -0.00 0.23 -0.16 -0.04 2.97 3.00 1scyA16 CYS 3 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.89 1scyA16 ASN 4 H 0.04 0.19 0.12 -0.55 8.53 8.34 1scyA16 ASN 4 HA 0.04 0.14 0.58 -0.75 4.76 4.76 1scyA16 ASN 4 HB2 0.03 0.16 0.15 -0.04 2.88 3.18 1scyA16 ASN 4 HB3 0.02 0.01 0.24 -0.04 2.79 3.02 1scyA16 ASN 4 HD21 0.02 0.10 0.06 -0.04 7.03 7.16 1scyA16 ASN 4 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1scyA16 LEU 5 H 0.03 0.62 0.18 -0.55 8.37 8.65 1scyA16 LEU 5 HA 0.01 0.02 0.32 -0.75 4.35 3.95 1scyA16 LEU 5 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 1scyA16 LEU 5 HB3 0.02 0.02 0.09 -0.04 1.64 1.72 1scyA16 LEU 5 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 1scyA16 LEU 5 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1scyA16 LEU 5 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 1scyA16 ARG 6 H 0.01 0.10 -0.27 -0.55 8.46 7.75 1scyA16 ARG 6 HA 0.01 0.12 0.40 -0.75 4.34 4.11 1scyA16 ARG 6 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1scyA16 ARG 6 HB3 0.01 -0.01 0.04 -0.04 1.80 1.79 1scyA16 ARG 6 HG2 0.01 0.02 -0.05 -0.04 1.67 1.61 1scyA16 ARG 6 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1scyA16 ARG 6 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1scyA16 ARG 6 HD3 0.00 0.03 -0.00 -0.04 3.22 3.21 1scyA16 MET 7 H 0.01 0.10 -0.23 -0.55 8.47 7.81 1scyA16 MET 7 HA 0.01 0.08 0.44 -0.75 4.52 4.29 1scyA16 MET 7 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 1scyA16 MET 7 HB3 0.01 0.11 0.17 -0.04 2.03 2.28 1scyA16 MET 7 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 1scyA16 MET 7 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 1scyA16 MET 7 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1scyA16 CYS 8 H 0.01 0.51 -0.12 -0.55 8.50 8.35 1scyA16 CYS 8 HA 0.01 0.00 0.24 -0.75 4.58 4.08 1scyA16 CYS 8 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1scyA16 CYS 8 HB3 0.01 0.09 0.07 -0.04 2.97 3.10 1scyA16 GLN 9 H 0.01 0.67 -0.17 -0.55 8.47 8.44 1scyA16 GLN 9 HA 0.01 -0.07 0.48 -0.75 4.36 4.02 1scyA16 GLN 9 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1scyA16 GLN 9 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1scyA16 GLN 9 HG2 0.00 -0.03 0.06 -0.04 2.40 2.40 1scyA16 GLN 9 HG3 0.00 0.09 0.13 -0.04 2.39 2.58 1scyA16 GLN 9 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 1scyA16 GLN 9 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 1scyA16 LEU 10 H 0.01 0.47 -0.23 -0.55 8.37 8.07 1scyA16 LEU 10 HA 0.01 0.02 0.44 -0.75 4.35 4.07 1scyA16 LEU 10 HB2 0.01 0.03 0.14 -0.04 1.64 1.77 1scyA16 LEU 10 HB3 0.01 0.05 0.21 -0.04 1.64 1.86 1scyA16 LEU 10 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 1scyA16 LEU 10 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.72 1scyA16 LEU 10 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 1scyA16 SER 11 H 0.01 0.65 0.00 -0.55 8.46 8.57 1scyA16 SER 11 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1scyA16 SER 11 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 1scyA16 SER 11 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1scyA16 CYS 12 H 0.01 0.60 -0.15 -0.55 8.50 8.41 1scyA16 CYS 12 HA 0.01 0.00 0.24 -0.75 4.58 4.08 1scyA16 CYS 12 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 1scyA16 CYS 12 HB3 0.01 -0.12 -0.43 -0.04 2.97 2.39 1scyA16 ARG 13 H 0.01 0.54 -0.20 -0.55 8.46 8.26 1scyA16 ARG 13 HA 0.02 0.18 0.39 -0.75 4.34 4.17 1scyA16 ARG 13 HB2 0.01 -0.03 0.16 -0.04 1.90 2.00 1scyA16 ARG 13 HB3 0.01 0.08 0.28 -0.04 1.80 2.13 1scyA16 ARG 13 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1scyA16 ARG 13 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 1scyA16 ARG 13 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.06 1scyA16 ARG 13 HD3 0.01 0.06 -0.07 -0.04 3.22 3.17 1scyA16 SER 14 H 0.01 0.55 -0.22 -0.55 8.46 8.26 1scyA16 SER 14 HA 0.01 -0.01 0.49 -0.75 4.49 4.23 1scyA16 SER 14 HB2 0.01 0.14 0.18 -0.04 3.95 4.24 1scyA16 SER 14 HB3 0.01 -0.08 0.08 -0.04 3.93 3.90 1scyA16 LEU 15 H 0.01 0.41 -0.23 -0.55 8.37 8.02 1scyA16 LEU 15 HA 0.01 0.02 0.47 -0.75 4.35 4.10 1scyA16 LEU 15 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1scyA16 LEU 15 HB3 0.01 -0.06 0.10 -0.04 1.64 1.64 1scyA16 LEU 15 HG 0.01 0.15 0.03 -0.04 1.64 1.78 1scyA16 LEU 15 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.77 1scyA16 LEU 15 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1scyA16 GLY 16 H 0.01 0.36 -0.67 -0.55 8.43 7.59 1scyA16 GLY 16 HA2 0.02 0.08 0.34 -0.51 4.01 3.93 1scyA16 GLY 16 HA3 0.01 -0.03 0.48 -0.51 4.01 3.96 1scyA16 LEU 17 H 0.02 0.51 -0.20 -0.55 8.37 8.15 1scyA16 LEU 17 HA 0.03 -0.00 0.61 -0.75 4.35 4.24 1scyA16 LEU 17 HB2 0.02 -0.05 -0.13 -0.04 1.64 1.43 1scyA16 LEU 17 HB3 0.02 -0.01 -0.22 -0.04 1.64 1.39 1scyA16 LEU 17 HG 0.01 0.12 -0.33 -0.04 1.64 1.41 1scyA16 LEU 17 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1scyA16 LEU 17 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 1scyA16 LEU 18 H 0.04 0.63 0.09 -0.55 8.37 8.59 1scyA16 LEU 18 HA 0.02 0.16 0.76 -0.75 4.35 4.54 1scyA16 LEU 18 HB2 0.08 0.06 -0.06 -0.04 1.64 1.69 1scyA16 LEU 18 HB3 0.05 -0.04 0.15 -0.04 1.64 1.76 1scyA16 LEU 18 HG -0.04 -0.03 -0.04 -0.04 1.64 1.50 1scyA16 LEU 18 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.69 1scyA16 LEU 18 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1scyA16 GLY 19 H 0.01 0.22 0.13 -0.55 8.43 8.25 1scyA16 GLY 19 HA2 0.01 0.16 0.67 -0.51 4.01 4.34 1scyA16 GLY 19 HA3 0.01 0.03 0.15 -0.51 4.01 3.68 1scyA16 LYS 20 H 0.01 0.63 0.24 -0.55 8.42 8.74 1scyA16 LYS 20 HA 0.00 0.09 0.60 -0.75 4.32 4.26 1scyA16 LYS 20 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1scyA16 LYS 20 HB3 0.00 0.07 -0.13 -0.04 1.79 1.69 1scyA16 LYS 20 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1scyA16 LYS 20 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 1scyA16 LYS 20 HD2 0.00 0.04 -0.46 -0.04 1.69 1.23 1scyA16 LYS 20 HD3 0.00 0.03 -0.11 -0.04 1.68 1.55 1scyA16 LYS 20 HE2 0.00 -0.05 -0.09 -0.04 2.99 2.80 1scyA16 LYS 20 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1scyA16 CYS 21 H 0.00 0.18 0.10 -0.55 8.50 8.23 1scyA16 CYS 21 HA 0.00 0.08 0.94 -0.75 4.58 4.85 1scyA16 CYS 21 HB2 0.01 -0.10 -0.08 -0.04 2.97 2.76 1scyA16 CYS 21 HB3 0.01 0.00 0.01 -0.04 2.97 2.94 1scyA16 ILE 22 H -0.00 0.66 0.32 -0.55 8.25 8.67 1scyA16 ILE 22 HA -0.01 0.14 0.77 -0.75 4.18 4.33 1scyA16 ILE 22 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 1scyA16 ILE 22 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 1scyA16 ILE 22 HG13 -0.00 0.09 0.06 -0.04 1.21 1.32 1scyA16 ILE 22 HG23 -0.01 -0.01 0.09 -0.04 0.93 0.95 1scyA16 ILE 22 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 1scyA16 GLY 23 H -0.02 0.14 0.13 -0.55 8.43 8.14 1scyA16 GLY 23 HA2 -0.03 0.14 0.27 -0.51 4.01 3.87 1scyA16 GLY 23 HA3 -0.03 0.02 0.31 -0.51 4.01 3.79 1scyA16 ASP 24 H -0.02 -0.06 -0.34 -0.55 8.40 7.43 1scyA16 ASP 24 HA -0.03 0.12 0.52 -0.75 4.63 4.48 1scyA16 ASP 24 HB2 -0.01 0.02 -0.16 -0.04 2.71 2.52 1scyA16 ASP 24 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1scyA16 LYS 25 H -0.01 0.27 -0.09 -0.55 8.42 8.03 1scyA16 LYS 25 HA -0.01 0.11 0.75 -0.75 4.32 4.42 1scyA16 LYS 25 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.86 1scyA16 LYS 25 HB3 -0.01 0.08 -0.30 -0.04 1.79 1.52 1scyA16 LYS 25 HG2 -0.01 0.00 -0.13 -0.04 1.46 1.29 1scyA16 LYS 25 HG3 -0.01 -0.13 -0.03 -0.04 1.46 1.25 1scyA16 LYS 25 HD2 -0.00 0.28 -0.34 -0.04 1.69 1.58 1scyA16 LYS 25 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 1scyA16 LYS 25 HE2 -0.00 -0.08 -0.13 -0.04 2.99 2.74 1scyA16 LYS 25 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1scyA16 CYS 26 H 0.00 0.14 0.13 -0.55 8.50 8.22 1scyA16 CYS 26 HA 0.00 -0.01 0.54 -0.75 4.58 4.36 1scyA16 CYS 26 HB2 0.01 -0.05 0.09 -0.04 2.97 2.97 1scyA16 CYS 26 HB3 0.00 0.01 0.11 -0.04 2.97 3.06 1scyA16 GLU 27 H 0.00 0.51 0.38 -0.55 8.60 8.94 1scyA16 GLU 27 HA 0.00 0.16 0.53 -0.75 4.29 4.23 1scyA16 GLU 27 HB2 0.00 0.03 0.00 -0.04 2.09 2.08 1scyA16 GLU 27 HB3 0.00 0.10 0.12 -0.04 1.99 2.18 1scyA16 GLU 27 HG2 0.00 -0.06 0.08 -0.04 2.34 2.33 1scyA16 GLU 27 HG3 0.00 0.02 0.01 -0.04 2.34 2.34 1scyA16 CYS 28 H 0.01 0.21 -0.02 -0.55 8.50 8.16 1scyA16 CYS 28 HA 0.01 0.17 0.56 -0.75 4.58 4.56 1scyA16 CYS 28 HB2 0.01 0.01 0.09 -0.04 2.97 3.04 1scyA16 CYS 28 HB3 0.01 0.02 -0.11 -0.04 2.97 2.85 1scyA16 VAL 29 H 0.02 0.56 0.24 -0.55 8.24 8.51 1scyA16 VAL 29 HA 0.02 0.09 0.67 -0.75 4.13 4.15 1scyA16 VAL 29 HB 0.03 0.00 0.05 -0.04 2.12 2.17 1scyA16 VAL 29 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 1scyA16 VAL 29 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 1scyA16 LYS 30 H 0.02 0.15 0.13 -0.55 8.42 8.18 1scyA16 LYS 30 HA 0.03 0.13 0.26 -0.75 4.32 3.98 1scyA16 LYS 30 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1scyA16 LYS 30 HB3 0.01 -0.02 0.22 -0.04 1.79 1.96 1scyA16 LYS 30 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1scyA16 LYS 30 HG3 0.00 0.06 -0.01 -0.04 1.46 1.46 1scyA16 LYS 30 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1scyA16 LYS 30 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1scyA16 LYS 30 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1scyA16 LYS 30 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.99 1scyA16 HIS 31 H 0.10 0.44 0.03 -0.55 8.41 8.44 1scyA16 HIS 31 HA 0.00 0.20 0.58 -0.75 4.63 4.66 1scyA16 HIS 31 HB2 0.00 -0.04 -0.08 -0.04 3.26 3.10 1scyA16 HIS 31 HB3 0.00 0.00 -0.00 -0.04 3.20 3.16 1scyA16 HIS 31 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 1scyA16 HIS 31 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70