============================================================================= 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. HIS 3 0.900 10.848 10.611 6.191 -99.200 -91.000 HIS 8 0.900 15.698 13.043 16.972 -99.200 -91.000 TYR 14 0.840 27.470 17.298 17.003 -99.200 -91.000 PHE 22 1.000 27.856 19.218 11.650 -99.200 -91.000 PHE 23 1.000 28.643 20.796 2.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sdbB1 ASN 3 HA -0.05 -0.10 0.22 -0.75 4.76 4.08 1sdbB1 ASN 3 HB2 -0.06 0.01 -0.01 -0.04 2.88 2.78 1sdbB1 ASN 3 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.75 1sdbB1 ASN 3 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.94 1sdbB1 ASN 3 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.66 1sdbB1 GLN 4 H -0.06 0.14 0.07 -0.55 8.47 8.07 1sdbB1 GLN 4 HA -0.15 0.16 0.73 -0.75 4.36 4.35 1sdbB1 GLN 4 HB2 -0.03 -0.08 0.11 -0.04 2.15 2.12 1sdbB1 GLN 4 HB3 -0.05 0.06 -0.06 -0.04 2.02 1.93 1sdbB1 GLN 4 HG2 -0.05 -0.07 -0.05 -0.04 2.40 2.20 1sdbB1 GLN 4 HG3 -0.04 0.13 -0.29 -0.04 2.39 2.15 1sdbB1 GLN 4 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 1sdbB1 GLN 4 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1sdbB1 HIS 5 H -0.03 0.11 0.11 -0.55 8.41 8.06 1sdbB1 HIS 5 HA -0.02 0.10 0.48 -0.75 4.63 4.44 1sdbB1 HIS 5 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.28 1sdbB1 HIS 5 HB3 -0.01 0.00 -0.00 -0.04 3.20 3.15 1sdbB1 HIS 5 HD2 -0.02 -0.00 0.07 -0.04 6.97 6.97 1sdbB1 HIS 5 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1sdbB1 LEU 6 H 0.04 0.24 0.16 -0.55 8.37 8.27 1sdbB1 LEU 6 HA 0.03 0.10 0.76 -0.75 4.35 4.48 1sdbB1 LEU 6 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1sdbB1 LEU 6 HB3 -0.01 -0.06 -0.08 -0.04 1.64 1.46 1sdbB1 LEU 6 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 1sdbB1 LEU 6 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.76 1sdbB1 LEU 6 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.74 1sdbB1 CYS 7 H 0.08 0.22 0.09 -0.55 8.50 8.34 1sdbB1 CYS 7 HA 0.01 0.20 0.81 -0.75 4.58 4.85 1sdbB1 CYS 7 HB2 0.06 0.02 0.02 -0.04 2.97 3.03 1sdbB1 CYS 7 HB3 0.02 0.01 0.07 -0.04 2.97 3.03 1sdbB1 GLY 8 H -0.01 0.23 0.16 -0.55 8.43 8.26 1sdbB1 GLY 8 HA2 -0.04 0.14 0.34 -0.51 4.01 3.94 1sdbB1 GLY 8 HA3 -0.04 0.02 0.28 -0.51 4.01 3.75 1sdbB1 SER 9 H -0.14 0.18 0.20 -0.55 8.46 8.14 1sdbB1 SER 9 HA -0.16 0.08 0.52 -0.75 4.49 4.18 1sdbB1 SER 9 HB2 -0.17 0.03 0.17 -0.04 3.95 3.94 1sdbB1 SER 9 HB3 -0.39 0.02 0.15 -0.04 3.93 3.67 1sdbB1 HIS 10 H -0.33 0.25 0.02 -0.55 8.41 7.81 1sdbB1 HIS 10 HA -0.07 0.07 0.46 -0.75 4.63 4.34 1sdbB1 HIS 10 HB2 -0.04 0.08 0.14 -0.04 3.26 3.40 1sdbB1 HIS 10 HB3 -0.04 0.04 0.04 -0.04 3.20 3.19 1sdbB1 HIS 10 HD2 -0.04 0.02 0.02 -0.04 6.97 6.93 1sdbB1 HIS 10 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72 1sdbB1 LEU 11 H -0.02 0.33 -0.57 -0.55 8.37 7.57 1sdbB1 LEU 11 HA -0.06 0.07 0.41 -0.75 4.35 4.01 1sdbB1 LEU 11 HB2 -0.02 -0.15 -0.54 -0.04 1.64 0.88 1sdbB1 LEU 11 HB3 -0.08 0.11 -0.13 -0.04 1.64 1.51 1sdbB1 LEU 11 HG -0.03 0.34 -0.18 -0.04 1.64 1.73 1sdbB1 LEU 11 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1sdbB1 LEU 11 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.73 1sdbB1 VAL 12 H -0.15 0.36 -0.13 -0.55 8.24 7.78 1sdbB1 VAL 12 HA -0.34 0.07 0.54 -0.75 4.13 3.64 1sdbB1 VAL 12 HB -0.21 0.02 0.11 -0.04 2.12 2.00 1sdbB1 VAL 12 HG13 -0.08 0.02 0.00 -0.04 0.97 0.88 1sdbB1 VAL 12 HG23 -0.23 0.00 -0.04 -0.04 0.95 0.64 1sdbB1 GLU 13 H -0.21 0.50 -0.14 -0.55 8.60 8.20 1sdbB1 GLU 13 HA -0.40 0.04 0.41 -0.75 4.29 3.58 1sdbB1 GLU 13 HB2 -0.16 0.07 0.14 -0.04 2.09 2.10 1sdbB1 GLU 13 HB3 -0.06 0.06 0.07 -0.04 1.99 2.02 1sdbB1 GLU 13 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 1sdbB1 GLU 13 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.24 1sdbB1 ALA 14 H -0.09 0.47 -0.25 -0.55 8.40 7.98 1sdbB1 ALA 14 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1sdbB1 ALA 14 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1sdbB1 LEU 15 H -0.18 0.51 -0.20 -0.55 8.37 7.95 1sdbB1 LEU 15 HA -0.13 0.02 0.53 -0.75 4.35 4.03 1sdbB1 LEU 15 HB2 -0.56 0.11 0.20 -0.04 1.64 1.35 1sdbB1 LEU 15 HB3 -0.90 -0.03 -0.06 -0.04 1.64 0.61 1sdbB1 LEU 15 HG -0.25 0.03 0.02 -0.04 1.64 1.40 1sdbB1 LEU 15 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 1sdbB1 LEU 15 HD23 -0.20 -0.01 0.00 -0.04 0.89 0.64 1sdbB1 TYR 16 H 0.07 0.57 -0.13 -0.55 8.29 8.24 1sdbB1 TYR 16 HA 0.17 0.02 0.33 -0.75 4.56 4.32 1sdbB1 TYR 16 HB2 0.01 0.14 0.20 -0.04 3.06 3.37 1sdbB1 TYR 16 HB3 0.06 -0.04 -0.04 -0.04 2.98 2.91 1sdbB1 TYR 16 HD2 0.12 -0.01 0.01 -0.04 7.15 7.22 1sdbB1 TYR 16 HE2 0.29 -0.02 -0.02 -0.04 6.85 7.06 1sdbB1 LEU 17 H 0.10 0.45 -0.15 -0.55 8.37 8.21 1sdbB1 LEU 17 HA 0.07 0.04 0.54 -0.75 4.35 4.25 1sdbB1 LEU 17 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 1sdbB1 LEU 17 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 1sdbB1 LEU 17 HG 0.08 0.01 0.04 -0.04 1.64 1.73 1sdbB1 LEU 17 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1sdbB1 LEU 17 HD23 0.05 -0.01 0.01 -0.04 0.89 0.89 1sdbB1 VAL 18 H 0.03 0.47 -0.15 -0.55 8.24 8.04 1sdbB1 VAL 18 HA 0.02 0.04 0.50 -0.75 4.13 3.93 1sdbB1 VAL 18 HB -0.01 0.04 0.17 -0.04 2.12 2.28 1sdbB1 VAL 18 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 1sdbB1 VAL 18 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1sdbB1 CYS 19 H 0.06 0.50 -0.07 -0.55 8.50 8.44 1sdbB1 CYS 19 HA 0.06 0.03 0.49 -0.75 4.58 4.41 1sdbB1 CYS 19 HB2 0.20 0.15 0.08 -0.04 2.97 3.36 1sdbB1 CYS 19 HB3 0.16 0.03 -0.03 -0.04 2.97 3.09 1sdbB1 GLY 20 H 0.07 0.39 -0.18 -0.55 8.43 8.16 1sdbB1 GLY 20 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1sdbB1 GLY 20 HA3 0.02 -0.02 0.45 -0.51 4.01 3.95 1sdbB1 GLU 21 H 0.01 0.14 0.21 -0.55 8.60 8.40 1sdbB1 GLU 21 HA -0.03 0.03 0.18 -0.75 4.29 3.72 1sdbB1 GLU 21 HB2 -0.00 0.04 -0.00 -0.04 2.09 2.09 1sdbB1 GLU 21 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.03 1sdbB1 GLU 21 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1sdbB1 GLU 21 HG3 0.00 0.00 0.19 -0.04 2.34 2.50 1sdbB1 ARG 22 H 0.02 0.40 -0.25 -0.55 8.46 8.07 1sdbB1 ARG 22 HA 0.01 -0.03 0.50 -0.75 4.34 4.07 1sdbB1 ARG 22 HB2 0.05 0.16 0.07 -0.04 1.90 2.14 1sdbB1 ARG 22 HB3 0.05 -0.06 -0.02 -0.04 1.80 1.73 1sdbB1 ARG 22 HG2 0.03 -0.08 0.05 -0.04 1.67 1.62 1sdbB1 ARG 22 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 1sdbB1 ARG 22 HD2 0.05 -0.04 0.03 -0.04 3.22 3.22 1sdbB1 ARG 22 HD3 0.03 -0.08 0.03 -0.04 3.22 3.16 1sdbB1 GLY 23 H 0.03 0.37 -0.31 -0.55 8.43 7.97 1sdbB1 GLY 23 HA2 -0.10 0.01 0.23 -0.51 4.01 3.65 1sdbB1 GLY 23 HA3 -0.14 0.08 0.34 -0.51 4.01 3.78 1sdbB1 PHE 24 H -0.57 0.21 0.10 -0.55 8.34 7.53 1sdbB1 PHE 24 HA -0.03 0.08 0.79 -0.75 4.62 4.70 1sdbB1 PHE 24 HB2 -0.17 0.04 -0.04 -0.04 3.15 2.93 1sdbB1 PHE 24 HB3 -0.06 0.08 -0.18 -0.04 3.06 2.86 1sdbB1 PHE 24 HD2 -0.02 0.10 -0.22 -0.04 7.28 7.10 1sdbB1 PHE 24 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 1sdbB1 PHE 24 HZ 0.42 -0.03 -0.01 -0.04 7.32 7.66 1sdbB1 PHE 25 H 0.08 0.11 0.03 -0.55 8.34 8.01 1sdbB1 PHE 25 HA 0.01 0.13 0.16 -0.75 4.62 4.16 1sdbB1 PHE 25 HB2 0.03 0.02 0.06 -0.04 3.15 3.22 1sdbB1 PHE 25 HB3 0.03 0.05 0.05 -0.04 3.06 3.15 1sdbB1 PHE 25 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1sdbB1 PHE 25 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 1sdbB1 PHE 25 HZ 0.03 0.00 0.00 -0.04 7.32 7.31