============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 30.848 17.580 11.468 -99.200 -91.000 HIS 5 0.900 31.013 10.043 6.238 -99.200 -91.000 HIS 10 0.900 20.316 11.566 6.412 -99.200 -91.000 TYR 16 0.840 12.017 5.439 0.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1deiD1 PHE 1 HA 0.00 -0.01 0.11 -0.75 4.62 3.97 1deiD1 PHE 1 HB2 0.00 -0.06 0.09 -0.04 3.15 3.15 1deiD1 PHE 1 HB3 0.01 0.01 0.04 -0.04 3.06 3.07 1deiD1 PHE 1 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 1deiD1 PHE 1 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1deiD1 PHE 1 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 1deiD1 VAL 2 H -0.31 0.12 -0.01 -0.55 8.24 7.49 1deiD1 VAL 2 HA -0.09 0.28 1.07 -0.75 4.13 4.64 1deiD1 VAL 2 HB -0.18 -0.06 0.14 -0.04 2.12 1.98 1deiD1 VAL 2 HG13 -0.07 0.04 -0.05 -0.04 0.97 0.85 1deiD1 VAL 2 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.81 1deiD1 ASN 3 H -0.09 0.24 -0.10 -0.55 8.53 8.03 1deiD1 ASN 3 HA -0.30 -0.02 0.61 -0.75 4.76 4.30 1deiD1 ASN 3 HB2 0.14 0.05 0.09 -0.04 2.88 3.12 1deiD1 ASN 3 HB3 0.04 0.04 0.12 -0.04 2.79 2.94 1deiD1 ASN 3 HD21 0.16 -0.07 -0.04 -0.04 7.03 7.04 1deiD1 ASN 3 HD22 0.10 0.01 -0.02 -0.04 7.74 7.80 1deiD1 GLN 4 H -0.20 0.05 0.21 -0.55 8.47 7.98 1deiD1 GLN 4 HA -0.11 0.22 0.77 -0.75 4.36 4.48 1deiD1 GLN 4 HB2 -0.31 -0.05 0.10 -0.04 2.15 1.85 1deiD1 GLN 4 HB3 -0.21 -0.02 0.04 -0.04 2.02 1.79 1deiD1 GLN 4 HG2 -0.14 0.02 -0.05 -0.04 2.40 2.19 1deiD1 GLN 4 HG3 -0.23 0.22 -0.07 -0.04 2.39 2.26 1deiD1 GLN 4 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 1deiD1 GLN 4 HE22 -0.19 0.06 0.03 -0.04 7.69 7.55 1deiD1 HIS 5 H -0.02 -0.03 0.03 -0.55 8.41 7.84 1deiD1 HIS 5 HA 0.00 0.13 0.70 -0.75 4.63 4.71 1deiD1 HIS 5 HB2 0.05 -0.03 0.04 -0.04 3.26 3.28 1deiD1 HIS 5 HB3 0.03 0.00 -0.05 -0.04 3.20 3.14 1deiD1 HIS 5 HD2 0.06 -0.02 0.04 -0.04 6.97 7.00 1deiD1 HIS 5 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1deiD1 LEU 6 H 0.10 0.21 0.07 -0.55 8.37 8.21 1deiD1 LEU 6 HA 0.02 0.16 0.75 -0.75 4.35 4.52 1deiD1 LEU 6 HB2 -0.03 -0.01 0.16 -0.04 1.64 1.73 1deiD1 LEU 6 HB3 -0.12 -0.04 -0.03 -0.04 1.64 1.41 1deiD1 LEU 6 HG -0.06 0.10 -0.34 -0.04 1.64 1.30 1deiD1 LEU 6 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.80 1deiD1 LEU 6 HD23 -0.38 0.03 -0.09 -0.04 0.89 0.40 1deiD1 CYS 7 H 0.13 0.25 0.00 -0.55 8.50 8.33 1deiD1 CYS 7 HA 0.04 0.24 0.92 -0.75 4.58 5.02 1deiD1 CYS 7 HB2 0.07 0.01 -0.03 -0.04 2.97 2.98 1deiD1 CYS 7 HB3 0.03 -0.00 0.06 -0.04 2.97 3.03 1deiD1 GLY 8 H 0.03 0.20 0.15 -0.55 8.43 8.27 1deiD1 GLY 8 HA2 0.03 0.12 0.38 -0.51 4.01 4.03 1deiD1 GLY 8 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 1deiD1 SER 9 H 0.04 0.19 0.22 -0.55 8.46 8.37 1deiD1 SER 9 HA 0.03 0.07 0.31 -0.75 4.49 4.14 1deiD1 SER 9 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 1deiD1 SER 9 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1deiD1 HIS 10 H 0.14 0.26 -0.11 -0.55 8.41 8.16 1deiD1 HIS 10 HA 0.01 0.07 0.50 -0.75 4.63 4.45 1deiD1 HIS 10 HB2 0.01 -0.03 0.12 -0.04 3.26 3.33 1deiD1 HIS 10 HB3 0.02 0.07 0.09 -0.04 3.20 3.34 1deiD1 HIS 10 HD2 0.03 0.04 0.04 -0.04 6.97 7.03 1deiD1 HIS 10 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1deiD1 LEU 11 H 0.05 0.34 -0.59 -0.55 8.37 7.63 1deiD1 LEU 11 HA -0.09 0.07 0.39 -0.75 4.35 3.97 1deiD1 LEU 11 HB2 0.02 -0.09 -0.28 -0.04 1.64 1.24 1deiD1 LEU 11 HB3 0.02 0.03 -0.16 -0.04 1.64 1.49 1deiD1 LEU 11 HG -0.01 0.18 -0.04 -0.04 1.64 1.73 1deiD1 LEU 11 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 1deiD1 LEU 11 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1deiD1 VAL 12 H 0.04 0.29 -0.26 -0.55 8.24 7.76 1deiD1 VAL 12 HA 0.13 0.05 0.39 -0.75 4.13 3.94 1deiD1 VAL 12 HB 0.03 0.10 0.16 -0.04 2.12 2.37 1deiD1 VAL 12 HG13 0.12 0.00 -0.04 -0.04 0.97 1.02 1deiD1 VAL 12 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1deiD1 GLU 13 H 0.04 0.57 -0.09 -0.55 8.60 8.58 1deiD1 GLU 13 HA 0.00 0.01 0.36 -0.75 4.29 3.91 1deiD1 GLU 13 HB2 0.12 0.08 0.19 -0.04 2.09 2.44 1deiD1 GLU 13 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 1deiD1 GLU 13 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1deiD1 GLU 13 HG3 -0.02 0.04 0.09 -0.04 2.34 2.42 1deiD1 ALA 14 H -0.03 0.42 -0.36 -0.55 8.40 7.89 1deiD1 ALA 14 HA -0.01 0.01 0.42 -0.75 4.34 4.00 1deiD1 ALA 14 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 1deiD1 LEU 15 H 0.05 0.57 -0.09 -0.55 8.37 8.36 1deiD1 LEU 15 HA -0.00 0.00 0.50 -0.75 4.35 4.09 1deiD1 LEU 15 HB2 0.08 0.10 0.14 -0.04 1.64 1.93 1deiD1 LEU 15 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1deiD1 LEU 15 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1deiD1 LEU 15 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1deiD1 LEU 15 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1deiD1 TYR 16 H 0.39 0.52 -0.11 -0.55 8.29 8.54 1deiD1 TYR 16 HA -0.00 0.05 0.43 -0.75 4.56 4.28 1deiD1 TYR 16 HB2 0.00 0.06 0.13 -0.04 3.06 3.21 1deiD1 TYR 16 HB3 0.00 0.03 -0.00 -0.04 2.98 2.96 1deiD1 TYR 16 HD2 0.00 0.27 0.04 -0.04 7.15 7.42 1deiD1 TYR 16 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73 1deiD1 LEU 17 H 0.10 0.44 -0.21 -0.55 8.37 8.15 1deiD1 LEU 17 HA 0.05 0.01 0.33 -0.75 4.35 3.99 1deiD1 LEU 17 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1deiD1 LEU 17 HB3 0.03 0.11 0.22 -0.04 1.64 1.96 1deiD1 LEU 17 HG 0.01 0.02 -0.29 -0.04 1.64 1.34 1deiD1 LEU 17 HD13 0.02 -0.02 0.00 -0.04 0.93 0.90 1deiD1 LEU 17 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1deiD1 VAL 18 H 0.01 0.54 -0.00 -0.55 8.24 8.24 1deiD1 VAL 18 HA -0.00 0.01 0.50 -0.75 4.13 3.88 1deiD1 VAL 18 HB -0.01 0.07 0.18 -0.04 2.12 2.32 1deiD1 VAL 18 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1deiD1 VAL 18 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.93 1deiD1 CYS 19 H -0.03 0.68 -0.12 -0.55 8.50 8.48 1deiD1 CYS 19 HA -0.04 0.09 0.71 -0.75 4.58 4.58 1deiD1 CYS 19 HB2 -0.12 0.18 0.05 -0.04 2.97 3.04 1deiD1 CYS 19 HB3 -0.09 -0.10 0.14 -0.04 2.97 2.88 1deiD1 GLY 20 H -0.02 0.54 -0.15 -0.55 8.43 8.26 1deiD1 GLY 20 HA2 -0.01 -0.02 0.08 -0.51 4.01 3.55 1deiD1 GLY 20 HA3 -0.03 0.12 -0.11 -0.51 4.01 3.48 1deiD1 GLU 21 H -0.01 0.09 0.13 -0.55 8.60 8.27 1deiD1 GLU 21 HA 0.01 -0.05 0.33 -0.75 4.29 3.82 1deiD1 GLU 21 HB2 0.01 0.22 0.07 -0.04 2.09 2.36 1deiD1 GLU 21 HB3 0.02 -0.02 0.27 -0.04 1.99 2.22 1deiD1 GLU 21 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1deiD1 GLU 21 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 1deiD1 ARG 22 H 0.01 0.08 -0.02 -0.55 8.46 7.98 1deiD1 ARG 22 HA 0.03 0.22 0.85 -0.75 4.34 4.68 1deiD1 ARG 22 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 1deiD1 ARG 22 HB3 0.02 -0.04 0.11 -0.04 1.80 1.86 1deiD1 ARG 22 HG2 0.05 -0.03 -0.13 -0.04 1.67 1.52 1deiD1 ARG 22 HG3 0.05 0.13 -0.67 -0.04 1.67 1.14 1deiD1 ARG 22 HD2 0.07 0.11 -0.27 -0.04 3.22 3.09 1deiD1 ARG 22 HD3 0.03 0.09 -0.02 -0.04 3.22 3.28 1deiD1 GLY 23 H 0.01 -0.03 -0.10 -0.55 8.43 7.77 1deiD1 GLY 23 HA2 0.01 0.04 0.15 -0.51 4.01 3.69 1deiD1 GLY 23 HA3 0.01 0.17 0.30 -0.51 4.01 3.98