============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 11.589 9.986 -4.930 -99.200 -91.000 HIS 5 0.900 5.811 8.315 -16.565 -99.200 -91.000 HIS 10 0.900 2.166 1.461 -6.235 -99.200 -91.000 TYR 16 0.840 2.820 9.843 5.090 -99.200 -91.000 PHE 24 1.000 0.997 14.825 2.289 -99.200 -91.000 PHE 25 1.000 -0.132 22.120 -2.641 -99.200 -91.000 TYR 26 0.840 -5.233 13.963 -5.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fubB1 PHE 1 HA -0.02 -0.08 0.20 -0.75 4.62 3.96 1fubB1 PHE 1 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.11 1fubB1 PHE 1 HB3 -0.02 -0.02 -0.09 -0.04 3.06 2.89 1fubB1 PHE 1 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 1fubB1 PHE 1 HE2 -0.03 -0.04 0.05 -0.04 7.38 7.32 1fubB1 PHE 1 HZ -0.03 -0.08 0.00 -0.04 7.32 7.17 1fubB1 VAL 2 H -2.01 0.07 0.08 -0.55 8.24 5.84 1fubB1 VAL 2 HA -0.34 0.13 0.51 -0.75 4.13 3.67 1fubB1 VAL 2 HB -0.75 -0.03 0.07 -0.04 2.12 1.37 1fubB1 VAL 2 HG13 -0.22 -0.02 -0.25 -0.04 0.97 0.43 1fubB1 VAL 2 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.63 1fubB1 ASN 3 H -0.16 0.19 0.12 -0.55 8.53 8.14 1fubB1 ASN 3 HA -0.00 0.17 0.93 -0.75 4.76 5.10 1fubB1 ASN 3 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.95 1fubB1 ASN 3 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.74 1fubB1 ASN 3 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 1fubB1 ASN 3 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1fubB1 GLN 4 H -0.03 0.27 0.04 -0.55 8.47 8.21 1fubB1 GLN 4 HA -0.09 0.18 0.70 -0.75 4.36 4.40 1fubB1 GLN 4 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 1fubB1 GLN 4 HB3 -0.08 0.03 -0.22 -0.04 2.02 1.71 1fubB1 GLN 4 HG2 -0.05 0.02 -0.25 -0.04 2.40 2.08 1fubB1 GLN 4 HG3 0.02 -0.05 -0.72 -0.04 2.39 1.60 1fubB1 GLN 4 HE21 -0.04 -0.00 -0.12 -0.04 6.97 6.77 1fubB1 GLN 4 HE22 -0.08 0.02 -0.15 -0.04 7.69 7.44 1fubB1 HIS 5 H 0.07 0.17 0.08 -0.55 8.41 8.19 1fubB1 HIS 5 HA 0.02 0.15 0.76 -0.75 4.63 4.81 1fubB1 HIS 5 HB2 0.00 -0.03 0.17 -0.04 3.26 3.36 1fubB1 HIS 5 HB3 0.01 0.04 -0.02 -0.04 3.20 3.18 1fubB1 HIS 5 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1fubB1 HIS 5 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1fubB1 LEU 6 H 0.09 0.23 0.05 -0.55 8.37 8.19 1fubB1 LEU 6 HA 0.07 0.03 0.40 -0.75 4.35 4.11 1fubB1 LEU 6 HB2 0.07 0.03 0.16 -0.04 1.64 1.87 1fubB1 LEU 6 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 1fubB1 LEU 6 HG 0.10 0.01 -0.10 -0.04 1.64 1.60 1fubB1 LEU 6 HD13 0.12 0.02 0.01 -0.04 0.93 1.04 1fubB1 LEU 6 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1fubB1 CYS 7 H 0.08 0.30 0.35 -0.55 8.50 8.69 1fubB1 CYS 7 HA 0.05 0.12 0.48 -0.75 4.58 4.48 1fubB1 CYS 7 HB2 0.06 -0.01 0.02 -0.04 2.97 3.01 1fubB1 CYS 7 HB3 0.05 -0.03 0.19 -0.04 2.97 3.13 1fubB1 GLY 8 H 0.03 0.19 0.17 -0.55 8.43 8.27 1fubB1 GLY 8 HA2 -0.01 0.14 0.41 -0.51 4.01 4.04 1fubB1 GLY 8 HA3 0.08 0.13 0.26 -0.51 4.01 3.98 1fubB1 SER 9 H -0.21 0.25 0.16 -0.55 8.46 8.11 1fubB1 SER 9 HA -0.12 0.05 0.39 -0.75 4.49 4.06 1fubB1 SER 9 HB2 -0.13 0.05 0.15 -0.04 3.95 3.98 1fubB1 SER 9 HB3 -0.14 0.00 0.13 -0.04 3.93 3.88 1fubB1 HIS 10 H -0.07 -0.01 -1.14 -0.55 8.41 6.63 1fubB1 HIS 10 HA -0.01 0.18 0.72 -0.75 4.63 4.76 1fubB1 HIS 10 HB2 -0.00 0.25 0.18 -0.04 3.26 3.66 1fubB1 HIS 10 HB3 -0.00 0.02 0.02 -0.04 3.20 3.19 1fubB1 HIS 10 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1fubB1 HIS 10 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 1fubB1 LEU 11 H 0.07 0.46 -0.04 -0.55 8.37 8.32 1fubB1 LEU 11 HA 0.06 0.16 0.51 -0.75 4.35 4.33 1fubB1 LEU 11 HB2 0.06 -0.11 0.02 -0.04 1.64 1.57 1fubB1 LEU 11 HB3 0.03 0.02 -0.14 -0.04 1.64 1.51 1fubB1 LEU 11 HG -0.02 -0.01 -0.44 -0.04 1.64 1.13 1fubB1 LEU 11 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1fubB1 LEU 11 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1fubB1 VAL 12 H -0.05 0.35 -0.06 -0.55 8.24 7.93 1fubB1 VAL 12 HA -0.12 0.07 0.25 -0.75 4.13 3.57 1fubB1 VAL 12 HB -0.18 0.03 0.04 -0.04 2.12 1.97 1fubB1 VAL 12 HG13 -0.09 0.04 -0.00 -0.04 0.97 0.88 1fubB1 VAL 12 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.67 1fubB1 GLU 13 H -0.04 0.16 -0.52 -0.55 8.60 7.66 1fubB1 GLU 13 HA 0.05 0.05 0.26 -0.75 4.29 3.89 1fubB1 GLU 13 HB2 0.01 0.16 -0.03 -0.04 2.09 2.19 1fubB1 GLU 13 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 1fubB1 GLU 13 HG2 -0.07 -0.10 -0.01 -0.04 2.34 2.12 1fubB1 GLU 13 HG3 -0.05 0.06 0.04 -0.04 2.34 2.35 1fubB1 ALA 14 H 0.01 0.28 -0.64 -0.55 8.40 7.51 1fubB1 ALA 14 HA 0.06 0.08 0.57 -0.75 4.34 4.31 1fubB1 ALA 14 HB3 0.11 0.04 0.13 -0.04 1.41 1.65 1fubB1 LEU 15 H -0.12 0.63 0.06 -0.55 8.37 8.40 1fubB1 LEU 15 HA -0.24 0.02 0.33 -0.75 4.35 3.72 1fubB1 LEU 15 HB2 -0.19 0.01 0.10 -0.04 1.64 1.52 1fubB1 LEU 15 HB3 -0.53 0.05 0.03 -0.04 1.64 1.15 1fubB1 LEU 15 HG -0.15 -0.01 0.04 -0.04 1.64 1.47 1fubB1 LEU 15 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 1fubB1 LEU 15 HD23 -0.30 -0.00 0.07 -0.04 0.89 0.61 1fubB1 TYR 16 H -0.27 0.51 -0.26 -0.55 8.29 7.72 1fubB1 TYR 16 HA -1.07 0.06 0.36 -0.75 4.56 3.15 1fubB1 TYR 16 HB2 0.26 -0.05 -0.00 -0.04 3.06 3.23 1fubB1 TYR 16 HB3 -0.14 0.03 0.08 -0.04 2.98 2.90 1fubB1 TYR 16 HD2 0.21 0.11 0.01 -0.04 7.15 7.44 1fubB1 TYR 16 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.80 1fubB1 LEU 17 H 0.05 0.44 -0.28 -0.55 8.37 8.03 1fubB1 LEU 17 HA -0.49 -0.04 0.23 -0.75 4.35 3.30 1fubB1 LEU 17 HB2 0.18 0.10 0.24 -0.04 1.64 2.11 1fubB1 LEU 17 HB3 0.03 -0.06 0.31 -0.04 1.64 1.88 1fubB1 LEU 17 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 1fubB1 LEU 17 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1fubB1 LEU 17 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.88 1fubB1 VAL 18 H -0.16 0.62 -0.38 -0.55 8.24 7.76 1fubB1 VAL 18 HA -0.10 0.08 0.71 -0.75 4.13 4.06 1fubB1 VAL 18 HB -0.17 0.08 0.15 -0.04 2.12 2.13 1fubB1 VAL 18 HG13 -0.18 -0.01 -0.12 -0.04 0.97 0.61 1fubB1 VAL 18 HG23 -0.19 -0.03 -0.00 -0.04 0.95 0.68 1fubB1 CYS 19 H -0.17 0.52 0.06 -0.55 8.50 8.36 1fubB1 CYS 19 HA -0.05 -0.05 0.25 -0.75 4.58 3.98 1fubB1 CYS 19 HB2 0.10 0.21 0.20 -0.04 2.97 3.44 1fubB1 CYS 19 HB3 0.20 -0.07 0.07 -0.04 2.97 3.13 1fubB1 GLY 20 H -0.15 0.47 -0.49 -0.55 8.43 7.72 1fubB1 GLY 20 HA2 -0.19 0.04 0.20 -0.51 4.01 3.56 1fubB1 GLY 20 HA3 -0.08 -0.03 0.26 -0.51 4.01 3.66 1fubB1 GLU 21 H -0.03 0.13 0.18 -0.55 8.60 8.33 1fubB1 GLU 21 HA -0.01 0.05 0.32 -0.75 4.29 3.90 1fubB1 GLU 21 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1fubB1 GLU 21 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1fubB1 GLU 21 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.35 1fubB1 GLU 21 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1fubB1 ARG 22 H 0.00 0.35 -0.37 -0.55 8.46 7.89 1fubB1 ARG 22 HA -0.00 0.08 0.74 -0.75 4.34 4.41 1fubB1 ARG 22 HB2 0.02 0.09 0.22 -0.04 1.90 2.18 1fubB1 ARG 22 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1fubB1 ARG 22 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 1fubB1 ARG 22 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 1fubB1 ARG 22 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1fubB1 ARG 22 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 1fubB1 GLY 23 H 0.05 0.28 0.09 -0.55 8.43 8.30 1fubB1 GLY 23 HA2 -0.22 0.04 0.25 -0.51 4.01 3.57 1fubB1 GLY 23 HA3 -0.07 0.09 0.51 -0.51 4.01 4.04 1fubB1 PHE 24 H -0.35 0.24 0.17 -0.55 8.34 7.85 1fubB1 PHE 24 HA -0.13 0.09 0.41 -0.75 4.62 4.24 1fubB1 PHE 24 HB2 -0.14 -0.06 0.11 -0.04 3.15 3.02 1fubB1 PHE 24 HB3 -0.11 0.21 0.11 -0.04 3.06 3.22 1fubB1 PHE 24 HD2 0.00 0.04 -0.32 -0.04 7.28 6.97 1fubB1 PHE 24 HE2 0.06 0.07 -0.06 -0.04 7.38 7.41 1fubB1 PHE 24 HZ 0.36 -0.02 -0.06 -0.04 7.32 7.56 1fubB1 PHE 25 H -0.28 0.26 0.16 -0.55 8.34 7.92 1fubB1 PHE 25 HA 0.16 0.14 0.67 -0.75 4.62 4.83 1fubB1 PHE 25 HB2 0.07 0.02 0.00 -0.04 3.15 3.20 1fubB1 PHE 25 HB3 0.06 0.09 -0.02 -0.04 3.06 3.15 1fubB1 PHE 25 HD2 0.06 0.01 -0.21 -0.04 7.28 7.09 1fubB1 PHE 25 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1fubB1 PHE 25 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1fubB1 TYR 26 H 0.34 0.23 0.12 -0.55 8.29 8.43 1fubB1 TYR 26 HA 0.14 0.16 0.92 -0.75 4.56 5.04 1fubB1 TYR 26 HB2 0.12 0.02 -0.07 -0.04 3.06 3.08 1fubB1 TYR 26 HB3 0.12 0.00 0.07 -0.04 2.98 3.14 1fubB1 TYR 26 HD2 0.06 0.02 -0.05 -0.04 7.15 7.14 1fubB1 TYR 26 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 1fubB1 THR 27 H -0.06 0.23 0.03 -0.55 8.28 7.94 1fubB1 THR 27 HA -0.26 0.20 0.97 -0.75 4.39 4.54 1fubB1 THR 27 HB -0.07 0.01 0.07 -0.04 4.32 4.29 1fubB1 THR 27 HG23 0.11 0.00 -0.14 -0.04 1.22 1.16 1fubB1 PRO 28 HA -0.18 0.07 0.38 -0.51 4.44 4.19 1fubB1 PRO 28 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.19 1fubB1 PRO 28 HB3 0.08 0.00 0.07 -0.04 2.02 2.14 1fubB1 PRO 28 HG2 -0.08 0.05 0.05 -0.04 2.03 2.01 1fubB1 PRO 28 HG3 -0.38 0.02 -0.00 -0.04 2.03 1.62 1fubB1 PRO 28 HD2 -0.24 0.03 0.18 -0.04 3.68 3.61 1fubB1 PRO 28 HD3 -0.58 0.32 0.03 -0.04 3.65 3.38 1fubB1 LYS 29 H -0.15 0.06 -0.22 -0.55 8.42 7.56 1fubB1 LYS 29 HA -0.04 0.02 0.35 -0.75 4.32 3.90 1fubB1 LYS 29 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.83 1fubB1 LYS 29 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 1fubB1 LYS 29 HG2 -0.03 0.00 0.01 -0.04 1.46 1.40 1fubB1 LYS 29 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 1fubB1 LYS 29 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 1fubB1 LYS 29 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1fubB1 LYS 29 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 1fubB1 LYS 29 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1fubB1 THR 30 H -0.01 0.09 0.13 -0.55 8.28 7.94 1fubB1 THR 30 HA 0.00 0.14 0.16 -0.75 4.39 3.93 1fubB1 THR 30 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 1fubB1 THR 30 HG23 0.01 0.01 0.05 -0.04 1.22 1.25