============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 23 1.000 4.284 -5.912 -7.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5qA1 CYS 1 HA -0.03 -0.08 0.05 -0.75 4.58 3.76 1d5qA1 CYS 1 HB2 0.01 -0.14 -0.56 -0.04 2.97 2.24 1d5qA1 CYS 1 HB3 0.01 0.01 -0.26 -0.04 2.97 2.69 1d5qA1 ASN 2 H -0.03 0.11 0.01 -0.55 8.53 8.08 1d5qA1 ASN 2 HA -0.01 0.20 0.74 -0.75 4.76 4.93 1d5qA1 ASN 2 HB2 -0.02 0.14 0.06 -0.04 2.88 3.02 1d5qA1 ASN 2 HB3 -0.02 -0.10 0.11 -0.04 2.79 2.74 1d5qA1 ASN 2 HD21 -0.01 0.13 0.05 -0.04 7.03 7.16 1d5qA1 ASN 2 HD22 -0.01 0.02 0.05 -0.04 7.74 7.77 1d5qA1 LEU 3 H -0.01 0.24 0.17 -0.55 8.37 8.23 1d5qA1 LEU 3 HA -0.01 0.13 0.40 -0.75 4.35 4.12 1d5qA1 LEU 3 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1d5qA1 LEU 3 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.69 1d5qA1 LEU 3 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 1d5qA1 LEU 3 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 1d5qA1 LEU 3 HD23 0.00 0.02 0.03 -0.04 0.89 0.89 1d5qA1 ALA 4 H -0.01 0.12 0.02 -0.55 8.40 7.99 1d5qA1 ALA 4 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1d5qA1 ALA 4 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1d5qA1 ARG 5 H -0.01 0.03 -0.29 -0.55 8.46 7.63 1d5qA1 ARG 5 HA -0.02 0.11 0.41 -0.75 4.34 4.09 1d5qA1 ARG 5 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 1d5qA1 ARG 5 HB3 -0.03 0.08 -0.08 -0.04 1.80 1.73 1d5qA1 ARG 5 HG2 -0.02 0.05 0.00 -0.04 1.67 1.66 1d5qA1 ARG 5 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1d5qA1 ARG 5 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.20 1d5qA1 ARG 5 HD3 -0.01 -0.12 -0.07 -0.04 3.22 2.98 1d5qA1 CYS 6 H -0.02 0.42 -0.28 -0.55 8.50 8.07 1d5qA1 CYS 6 HA -0.04 0.02 0.35 -0.75 4.58 4.16 1d5qA1 CYS 6 HB2 -0.04 0.01 -0.00 -0.04 2.97 2.89 1d5qA1 CYS 6 HB3 -0.02 0.05 0.05 -0.04 2.97 3.02 1d5qA1 GLN 7 H -0.01 0.73 -0.19 -0.55 8.47 8.45 1d5qA1 GLN 7 HA -0.01 -0.06 0.49 -0.75 4.36 4.03 1d5qA1 GLN 7 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 1d5qA1 GLN 7 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 1d5qA1 GLN 7 HG2 -0.00 -0.12 0.19 -0.04 2.40 2.43 1d5qA1 GLN 7 HG3 -0.00 0.13 0.13 -0.04 2.39 2.61 1d5qA1 GLN 7 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 1d5qA1 GLN 7 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 1d5qA1 LEU 8 H -0.01 0.46 -0.24 -0.55 8.37 8.03 1d5qA1 LEU 8 HA -0.01 0.02 0.42 -0.75 4.35 4.02 1d5qA1 LEU 8 HB2 -0.01 0.14 0.23 -0.04 1.64 1.95 1d5qA1 LEU 8 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.60 1d5qA1 LEU 8 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1d5qA1 LEU 8 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1d5qA1 LEU 8 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1d5qA1 SER 9 H -0.02 0.46 -0.23 -0.55 8.46 8.13 1d5qA1 SER 9 HA -0.02 0.03 0.40 -0.75 4.49 4.14 1d5qA1 SER 9 HB2 -0.03 0.04 0.11 -0.04 3.95 4.02 1d5qA1 SER 9 HB3 -0.03 0.08 0.04 -0.04 3.93 3.98 1d5qA1 CYS 10 H -0.01 0.46 -0.23 -0.55 8.50 8.17 1d5qA1 CYS 10 HA -0.00 0.02 0.38 -0.75 4.58 4.22 1d5qA1 CYS 10 HB2 -0.00 0.04 -0.02 -0.04 2.97 2.95 1d5qA1 CYS 10 HB3 0.00 -0.03 -0.50 -0.04 2.97 2.40 1d5qA1 LYS 11 H -0.01 0.69 -0.12 -0.55 8.42 8.43 1d5qA1 LYS 11 HA -0.00 0.01 0.46 -0.75 4.32 4.03 1d5qA1 LYS 11 HB2 -0.00 0.14 0.15 -0.04 1.87 2.11 1d5qA1 LYS 11 HB3 -0.00 0.05 0.10 -0.04 1.79 1.89 1d5qA1 LYS 11 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1d5qA1 LYS 11 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 1d5qA1 LYS 11 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1d5qA1 LYS 11 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1d5qA1 LYS 11 HE2 -0.00 0.06 -0.16 -0.04 2.99 2.84 1d5qA1 LYS 11 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1d5qA1 SER 12 H -0.01 0.50 -0.24 -0.55 8.46 8.17 1d5qA1 SER 12 HA -0.00 -0.01 0.37 -0.75 4.49 4.10 1d5qA1 SER 12 HB2 -0.01 0.07 0.15 -0.04 3.95 4.13 1d5qA1 SER 12 HB3 -0.01 0.06 0.04 -0.04 3.93 3.99 1d5qA1 LEU 13 H -0.00 0.24 -0.39 -0.55 8.37 7.67 1d5qA1 LEU 13 HA 0.00 0.02 0.49 -0.75 4.35 4.11 1d5qA1 LEU 13 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 1d5qA1 LEU 13 HB3 0.00 -0.06 0.01 -0.04 1.64 1.56 1d5qA1 LEU 13 HG -0.00 0.03 0.03 -0.04 1.64 1.66 1d5qA1 LEU 13 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1d5qA1 LEU 13 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1d5qA1 GLY 14 H 0.00 0.32 -0.18 -0.55 8.43 8.02 1d5qA1 GLY 14 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 1d5qA1 GLY 14 HA3 0.00 0.10 0.81 -0.51 4.01 4.41 1d5qA1 LEU 15 H 0.00 0.51 0.11 -0.55 8.37 8.45 1d5qA1 LEU 15 HA 0.00 0.16 0.70 -0.75 4.35 4.46 1d5qA1 LEU 15 HB2 0.01 -0.01 -0.12 -0.04 1.64 1.47 1d5qA1 LEU 15 HB3 0.01 -0.13 -0.01 -0.04 1.64 1.47 1d5qA1 LEU 15 HG 0.01 0.32 -0.45 -0.04 1.64 1.48 1d5qA1 LEU 15 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1d5qA1 LEU 15 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1d5qA1 LYS 16 H 0.01 0.14 0.13 -0.55 8.42 8.14 1d5qA1 LYS 16 HA 0.00 0.16 0.62 -0.75 4.32 4.35 1d5qA1 LYS 16 HB2 0.01 -0.15 0.08 -0.04 1.87 1.77 1d5qA1 LYS 16 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1d5qA1 LYS 16 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1d5qA1 LYS 16 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1d5qA1 LYS 16 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 1d5qA1 LYS 16 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 1d5qA1 LYS 16 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1d5qA1 LYS 16 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1d5qA1 GLY 17 H 0.00 0.16 0.17 -0.55 8.43 8.22 1d5qA1 GLY 17 HA2 0.01 0.27 0.93 -0.51 4.01 4.71 1d5qA1 GLY 17 HA3 -0.00 0.02 0.12 -0.51 4.01 3.64 1d5qA1 GLY 18 H 0.02 0.78 0.29 -0.55 8.43 8.98 1d5qA1 GLY 18 HA2 0.01 0.12 0.89 -0.51 4.01 4.52 1d5qA1 GLY 18 HA3 0.02 0.01 0.22 -0.51 4.01 3.75 1d5qA1 CYS 19 H 0.02 0.14 0.08 -0.55 8.50 8.19 1d5qA1 CYS 19 HA 0.03 0.25 0.80 -0.75 4.58 4.91 1d5qA1 CYS 19 HB2 0.01 -0.08 0.01 -0.04 2.97 2.87 1d5qA1 CYS 19 HB3 0.02 0.13 -0.24 -0.04 2.97 2.83 1d5qA1 GLN 20 H 0.10 0.64 0.17 -0.55 8.47 8.84 1d5qA1 GLN 20 HA 0.04 0.14 0.87 -0.75 4.36 4.66 1d5qA1 GLN 20 HB2 0.09 0.04 0.06 -0.04 2.15 2.30 1d5qA1 GLN 20 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 1d5qA1 GLN 20 HG2 0.03 0.02 0.01 -0.04 2.40 2.41 1d5qA1 GLN 20 HG3 0.04 0.00 -0.16 -0.04 2.39 2.23 1d5qA1 GLN 20 HE21 0.03 0.01 -0.06 -0.04 6.97 6.90 1d5qA1 GLN 20 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1d5qA1 GLY 21 H 0.03 0.23 0.03 -0.55 8.43 8.17 1d5qA1 GLY 21 HA2 0.03 0.04 0.37 -0.51 4.01 3.93 1d5qA1 GLY 21 HA3 0.04 0.02 0.51 -0.51 4.01 4.07 1d5qA1 SER 22 H 0.08 0.20 0.29 -0.55 8.46 8.48 1d5qA1 SER 22 HA 0.03 0.38 0.78 -0.75 4.49 4.93 1d5qA1 SER 22 HB2 0.04 -0.06 -0.07 -0.04 3.95 3.82 1d5qA1 SER 22 HB3 0.07 -0.03 0.06 -0.04 3.93 3.99 1d5qA1 PHE 23 H 0.16 0.41 -0.03 -0.55 8.34 8.33 1d5qA1 PHE 23 HA 0.00 0.18 0.92 -0.75 4.62 4.96 1d5qA1 PHE 23 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 1d5qA1 PHE 23 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 1d5qA1 PHE 23 HD2 0.00 -0.03 -0.19 -0.04 7.28 7.02 1d5qA1 PHE 23 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1d5qA1 PHE 23 HZ 0.00 -0.01 0.03 -0.04 7.32 7.29 1d5qA1 CYS 24 H -0.83 0.19 0.13 -0.55 8.50 7.45 1d5qA1 CYS 24 HA -0.03 0.16 0.83 -0.75 4.58 4.78 1d5qA1 CYS 24 HB2 -0.12 -0.03 -0.06 -0.04 2.97 2.72 1d5qA1 CYS 24 HB3 -0.27 0.00 0.13 -0.04 2.97 2.79 1d5qA1 THR 25 H 0.05 0.56 0.25 -0.55 8.28 8.59 1d5qA1 THR 25 HA 0.11 0.17 0.88 -0.75 4.39 4.79 1d5qA1 THR 25 HB 0.27 -0.01 -0.15 -0.04 4.32 4.39 1d5qA1 THR 25 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.22 1d5qA1 CYS 26 H 0.05 0.18 0.15 -0.55 8.50 8.33 1d5qA1 CYS 26 HA 0.02 0.28 0.99 -0.75 4.58 5.11 1d5qA1 CYS 26 HB2 0.02 0.01 0.06 -0.04 2.97 3.02 1d5qA1 CYS 26 HB3 0.01 0.01 -0.07 -0.04 2.97 2.88 1d5qA1 GLY 27 H 0.01 0.68 0.21 -0.55 8.43 8.78 1d5qA1 GLY 27 HA2 0.02 0.19 0.53 -0.51 4.01 4.24 1d5qA1 GLY 27 HA3 0.02 0.03 0.12 -0.51 4.01 3.66