============================================================================= 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 6.310 6.995 7.771 -99.200 -91.000 HIS 5 0.900 6.807 15.427 6.180 -99.200 -91.000 HIS 10 0.900 17.929 14.413 9.851 -99.200 -91.000 TYR 16 0.840 28.063 20.516 2.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1deiB1 PHE 1 HA 0.00 -0.06 0.18 -0.75 4.62 3.99 1deiB1 PHE 1 HB2 0.00 -0.00 0.03 -0.04 3.15 3.14 1deiB1 PHE 1 HB3 0.00 -0.02 -0.06 -0.04 3.06 2.94 1deiB1 PHE 1 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 1deiB1 PHE 1 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 1deiB1 PHE 1 HZ 0.05 -0.04 0.01 -0.04 7.32 7.30 1deiB1 VAL 2 H -1.20 0.19 0.07 -0.55 8.24 6.75 1deiB1 VAL 2 HA -0.15 0.14 0.73 -0.75 4.13 4.10 1deiB1 VAL 2 HB -0.30 -0.05 0.07 -0.04 2.12 1.80 1deiB1 VAL 2 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.57 1deiB1 VAL 2 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 1deiB1 ASN 3 H -0.03 0.19 0.09 -0.55 8.53 8.23 1deiB1 ASN 3 HA 0.16 0.05 0.68 -0.75 4.76 4.90 1deiB1 ASN 3 HB2 0.21 0.02 0.08 -0.04 2.88 3.15 1deiB1 ASN 3 HB3 0.05 0.04 0.20 -0.04 2.79 3.04 1deiB1 ASN 3 HD21 0.11 -0.06 -0.04 -0.04 7.03 7.00 1deiB1 ASN 3 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 1deiB1 GLN 4 H 0.02 0.15 0.17 -0.55 8.47 8.26 1deiB1 GLN 4 HA -0.06 0.22 0.77 -0.75 4.36 4.53 1deiB1 GLN 4 HB2 -0.14 -0.03 0.06 -0.04 2.15 2.00 1deiB1 GLN 4 HB3 -0.11 0.00 0.12 -0.04 2.02 1.99 1deiB1 GLN 4 HG2 -0.10 0.05 -0.14 -0.04 2.40 2.17 1deiB1 GLN 4 HG3 -0.14 0.07 -0.08 -0.04 2.39 2.20 1deiB1 GLN 4 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 1deiB1 GLN 4 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 1deiB1 HIS 5 H 0.21 -0.03 -0.11 -0.55 8.41 7.93 1deiB1 HIS 5 HA 0.02 0.14 0.73 -0.75 4.63 4.76 1deiB1 HIS 5 HB2 0.04 -0.03 0.01 -0.04 3.26 3.25 1deiB1 HIS 5 HB3 0.04 -0.00 -0.05 -0.04 3.20 3.14 1deiB1 HIS 5 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 1deiB1 HIS 5 HE1 0.07 0.03 -0.00 -0.04 7.75 7.80 1deiB1 LEU 6 H 0.09 0.21 0.05 -0.55 8.37 8.18 1deiB1 LEU 6 HA 0.09 0.15 0.75 -0.75 4.35 4.58 1deiB1 LEU 6 HB2 0.04 -0.01 0.15 -0.04 1.64 1.79 1deiB1 LEU 6 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1deiB1 LEU 6 HG 0.01 0.10 -0.42 -0.04 1.64 1.29 1deiB1 LEU 6 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1deiB1 LEU 6 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1deiB1 CYS 7 H 0.14 0.27 0.03 -0.55 8.50 8.38 1deiB1 CYS 7 HA 0.06 0.24 0.95 -0.75 4.58 5.07 1deiB1 CYS 7 HB2 0.09 0.01 -0.03 -0.04 2.97 2.99 1deiB1 CYS 7 HB3 0.05 0.00 0.04 -0.04 2.97 3.02 1deiB1 GLY 8 H 0.03 0.21 0.15 -0.55 8.43 8.28 1deiB1 GLY 8 HA2 0.00 0.13 0.36 -0.51 4.01 3.99 1deiB1 GLY 8 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1deiB1 SER 9 H -0.10 0.20 0.23 -0.55 8.46 8.24 1deiB1 SER 9 HA -0.05 0.07 0.40 -0.75 4.49 4.15 1deiB1 SER 9 HB2 -0.13 0.06 0.09 -0.04 3.95 3.92 1deiB1 SER 9 HB3 -0.11 0.03 0.15 -0.04 3.93 3.96 1deiB1 HIS 10 H -0.17 0.27 -0.05 -0.55 8.41 7.91 1deiB1 HIS 10 HA 0.02 0.08 0.58 -0.75 4.63 4.55 1deiB1 HIS 10 HB2 0.03 0.15 0.15 -0.04 3.26 3.55 1deiB1 HIS 10 HB3 0.03 0.04 0.03 -0.04 3.20 3.25 1deiB1 HIS 10 HD2 0.02 0.00 0.06 -0.04 6.97 7.01 1deiB1 HIS 10 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1deiB1 LEU 11 H 0.08 0.28 -0.70 -0.55 8.37 7.49 1deiB1 LEU 11 HA 0.07 0.08 0.34 -0.75 4.35 4.09 1deiB1 LEU 11 HB2 0.05 -0.11 -0.25 -0.04 1.64 1.30 1deiB1 LEU 11 HB3 0.04 0.04 -0.18 -0.04 1.64 1.50 1deiB1 LEU 11 HG 0.05 0.42 -0.05 -0.04 1.64 2.02 1deiB1 LEU 11 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1deiB1 LEU 11 HD23 0.04 -0.01 0.00 -0.04 0.89 0.87 1deiB1 VAL 12 H 0.03 0.35 -0.20 -0.55 8.24 7.87 1deiB1 VAL 12 HA 0.05 0.04 0.32 -0.75 4.13 3.79 1deiB1 VAL 12 HB 0.00 0.08 0.18 -0.04 2.12 2.34 1deiB1 VAL 12 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 1deiB1 VAL 12 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1deiB1 GLU 13 H 0.05 0.52 -0.19 -0.55 8.60 8.43 1deiB1 GLU 13 HA 0.06 0.03 0.37 -0.75 4.29 3.99 1deiB1 GLU 13 HB2 0.10 0.10 0.17 -0.04 2.09 2.42 1deiB1 GLU 13 HB3 0.07 -0.01 0.02 -0.04 1.99 2.02 1deiB1 GLU 13 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1deiB1 GLU 13 HG3 -0.00 0.07 0.11 -0.04 2.34 2.47 1deiB1 ALA 14 H 0.08 0.43 -0.27 -0.55 8.40 8.09 1deiB1 ALA 14 HA 0.05 0.02 0.43 -0.75 4.34 4.10 1deiB1 ALA 14 HB3 0.04 0.03 0.14 -0.04 1.41 1.59 1deiB1 LEU 15 H 0.06 0.60 -0.11 -0.55 8.37 8.38 1deiB1 LEU 15 HA 0.03 0.01 0.37 -0.75 4.35 4.01 1deiB1 LEU 15 HB2 0.07 0.10 0.13 -0.04 1.64 1.89 1deiB1 LEU 15 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1deiB1 LEU 15 HG 0.03 0.02 0.01 -0.04 1.64 1.67 1deiB1 LEU 15 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1deiB1 LEU 15 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1deiB1 TYR 16 H 0.18 0.46 -0.26 -0.55 8.29 8.11 1deiB1 TYR 16 HA 0.01 -0.01 0.36 -0.75 4.56 4.17 1deiB1 TYR 16 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1deiB1 TYR 16 HB3 0.01 0.09 0.12 -0.04 2.98 3.16 1deiB1 TYR 16 HD2 0.01 0.02 -0.07 -0.04 7.15 7.06 1deiB1 TYR 16 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1deiB1 LEU 17 H 0.12 0.45 -0.14 -0.55 8.37 8.25 1deiB1 LEU 17 HA 0.07 0.02 0.36 -0.75 4.35 4.05 1deiB1 LEU 17 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 1deiB1 LEU 17 HB3 0.05 0.10 0.21 -0.04 1.64 1.95 1deiB1 LEU 17 HG 0.02 0.04 -0.32 -0.04 1.64 1.34 1deiB1 LEU 17 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1deiB1 LEU 17 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1deiB1 VAL 18 H 0.02 0.55 0.01 -0.55 8.24 8.27 1deiB1 VAL 18 HA -0.01 0.05 0.52 -0.75 4.13 3.94 1deiB1 VAL 18 HB 0.01 0.04 0.14 -0.04 2.12 2.28 1deiB1 VAL 18 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1deiB1 VAL 18 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 1deiB1 CYS 19 H -0.03 0.50 -0.07 -0.55 8.50 8.35 1deiB1 CYS 19 HA -0.04 0.12 0.74 -0.75 4.58 4.64 1deiB1 CYS 19 HB2 -0.07 0.09 -0.01 -0.04 2.97 2.94 1deiB1 CYS 19 HB3 -0.05 -0.10 0.04 -0.04 2.97 2.83 1deiB1 GLY 20 H -0.14 0.32 -0.19 -0.55 8.43 7.87 1deiB1 GLY 20 HA2 -0.26 -0.10 0.49 -0.51 4.01 3.63 1deiB1 GLY 20 HA3 -0.33 0.14 0.34 -0.51 4.01 3.66 1deiB1 GLU 21 H -0.11 0.06 0.16 -0.55 8.60 8.17 1deiB1 GLU 21 HA -0.05 0.15 0.73 -0.75 4.29 4.37 1deiB1 GLU 21 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 1deiB1 GLU 21 HB3 -0.04 -0.06 0.17 -0.04 1.99 2.02 1deiB1 GLU 21 HG2 -0.02 -0.07 -0.09 -0.04 2.34 2.12 1deiB1 GLU 21 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 1deiB1 ARG 22 H -0.03 0.38 0.08 -0.55 8.46 8.35 1deiB1 ARG 22 HA -0.01 -0.02 0.49 -0.75 4.34 4.05 1deiB1 ARG 22 HB2 0.01 -0.07 -0.06 -0.04 1.90 1.74 1deiB1 ARG 22 HB3 0.00 0.09 -0.05 -0.04 1.80 1.80 1deiB1 ARG 22 HG2 -0.03 0.11 -0.42 -0.04 1.67 1.30 1deiB1 ARG 22 HG3 -0.00 0.03 0.02 -0.04 1.67 1.67 1deiB1 ARG 22 HD2 0.03 -0.07 -0.07 -0.04 3.22 3.08 1deiB1 ARG 22 HD3 0.04 -0.03 -0.14 -0.04 3.22 3.05 1deiB1 GLY 23 H -0.00 0.13 0.01 -0.55 8.43 8.02 1deiB1 GLY 23 HA2 -0.00 0.12 0.24 -0.51 4.01 3.85 1deiB1 GLY 23 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72