============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 4 0.900 4.986 9.707 9.724 -99.200 -91.000 HIS 9 0.900 -2.540 1.620 6.834 -99.200 -91.000 TYR 15 0.840 -5.899 8.007 -5.370 -99.200 -91.000 PHE 23 1.000 -5.692 13.717 0.007 -99.200 -91.000 PHE 24 1.000 -5.340 22.162 0.058 -99.200 -91.000 TYR 25 0.840 -2.291 13.601 6.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mthB1 VAL 2 HA 0.02 -0.04 0.16 -0.75 4.13 3.52 3mthB1 VAL 2 HB 0.01 0.01 0.07 -0.04 2.12 2.17 3mthB1 VAL 2 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 3mthB1 VAL 2 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 3mthB1 ASN 3 H 0.03 0.09 0.09 -0.55 8.53 8.20 3mthB1 ASN 3 HA 0.05 0.11 0.53 -0.75 4.76 4.70 3mthB1 ASN 3 HB2 0.04 0.11 0.16 -0.04 2.88 3.16 3mthB1 ASN 3 HB3 0.06 -0.08 0.17 -0.04 2.79 2.90 3mthB1 ASN 3 HD21 0.06 0.04 0.04 -0.04 7.03 7.13 3mthB1 ASN 3 HD22 0.04 0.09 0.05 -0.04 7.74 7.88 3mthB1 GLN 4 H 0.07 0.23 0.28 -0.55 8.47 8.49 3mthB1 GLN 4 HA 0.07 0.14 0.57 -0.75 4.36 4.38 3mthB1 GLN 4 HB2 0.07 0.08 0.12 -0.04 2.15 2.38 3mthB1 GLN 4 HB3 0.06 0.10 0.20 -0.04 2.02 2.34 3mthB1 GLN 4 HG2 0.11 -0.07 0.02 -0.04 2.40 2.41 3mthB1 GLN 4 HG3 0.13 -0.03 -0.40 -0.04 2.39 2.06 3mthB1 GLN 4 HE21 0.04 0.03 0.03 -0.04 6.97 7.03 3mthB1 GLN 4 HE22 0.05 0.02 0.05 -0.04 7.69 7.77 3mthB1 HIS 5 H 0.17 0.10 -0.01 -0.55 8.41 8.12 3mthB1 HIS 5 HA 0.06 0.16 0.57 -0.75 4.63 4.66 3mthB1 HIS 5 HB2 0.03 0.02 0.10 -0.04 3.26 3.38 3mthB1 HIS 5 HB3 0.03 0.00 0.03 -0.04 3.20 3.22 3mthB1 HIS 5 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 3mthB1 HIS 5 HE1 0.04 0.03 -0.00 -0.04 7.75 7.77 3mthB1 LEU 6 H 0.10 0.03 -0.20 -0.55 8.37 7.76 3mthB1 LEU 6 HA -0.00 0.12 0.52 -0.75 4.35 4.24 3mthB1 LEU 6 HB2 0.07 -0.09 0.11 -0.04 1.64 1.69 3mthB1 LEU 6 HB3 0.09 0.08 -0.02 -0.04 1.64 1.75 3mthB1 LEU 6 HG 0.05 0.05 0.03 -0.04 1.64 1.72 3mthB1 LEU 6 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 3mthB1 LEU 6 HD23 0.05 0.00 0.02 -0.04 0.89 0.93 3mthB1 CYS 7 H 0.07 0.35 -0.22 -0.55 8.50 8.16 3mthB1 CYS 7 HA 0.17 0.05 0.44 -0.75 4.58 4.48 3mthB1 CYS 7 HB2 0.06 0.11 0.11 -0.04 2.97 3.21 3mthB1 CYS 7 HB3 0.07 0.00 0.18 -0.04 2.97 3.18 3mthB1 GLY 8 H 0.03 0.63 -0.22 -0.55 8.43 8.32 3mthB1 GLY 8 HA2 0.06 -0.01 0.40 -0.51 4.01 3.95 3mthB1 GLY 8 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 3mthB1 SER 9 H -0.15 0.37 -0.46 -0.55 8.46 7.67 3mthB1 SER 9 HA -0.21 -0.00 0.44 -0.75 4.49 3.96 3mthB1 SER 9 HB2 -0.20 -0.01 0.13 -0.04 3.95 3.83 3mthB1 SER 9 HB3 -0.20 0.26 0.19 -0.04 3.93 4.13 3mthB1 HIS 10 H 0.00 0.39 -0.25 -0.55 8.41 8.00 3mthB1 HIS 10 HA -0.04 0.05 0.59 -0.75 4.63 4.47 3mthB1 HIS 10 HB2 -0.03 0.20 0.23 -0.04 3.26 3.62 3mthB1 HIS 10 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.12 3mthB1 HIS 10 HD2 -0.02 0.09 -0.06 -0.04 6.97 6.94 3mthB1 HIS 10 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3mthB1 LEU 11 H 0.03 0.52 0.02 -0.55 8.37 8.40 3mthB1 LEU 11 HA 0.00 0.01 0.38 -0.75 4.35 3.99 3mthB1 LEU 11 HB2 0.05 0.07 0.14 -0.04 1.64 1.86 3mthB1 LEU 11 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 3mthB1 LEU 11 HG 0.06 0.18 0.00 -0.04 1.64 1.84 3mthB1 LEU 11 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 3mthB1 LEU 11 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 3mthB1 VAL 12 H -0.20 0.57 -0.11 -0.55 8.24 7.95 3mthB1 VAL 12 HA -0.21 0.01 0.34 -0.75 4.13 3.52 3mthB1 VAL 12 HB 0.03 -0.02 0.04 -0.04 2.12 2.12 3mthB1 VAL 12 HG13 -0.63 0.03 0.01 -0.04 0.97 0.34 3mthB1 VAL 12 HG23 -0.16 0.04 0.01 -0.04 0.95 0.80 3mthB1 GLU 13 H -0.06 0.33 -0.35 -0.55 8.60 7.97 3mthB1 GLU 13 HA 0.05 0.04 0.46 -0.75 4.29 4.08 3mthB1 GLU 13 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 3mthB1 GLU 13 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 3mthB1 GLU 13 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 3mthB1 GLU 13 HG3 -0.08 0.24 0.13 -0.04 2.34 2.59 3mthB1 ALA 14 H -0.02 0.54 -0.08 -0.55 8.40 8.29 3mthB1 ALA 14 HA -0.00 0.00 0.46 -0.75 4.34 4.04 3mthB1 ALA 14 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 3mthB1 LEU 15 H -0.19 0.83 0.01 -0.55 8.37 8.47 3mthB1 LEU 15 HA -0.24 -0.02 0.43 -0.75 4.35 3.76 3mthB1 LEU 15 HB2 -0.84 0.07 0.09 -0.04 1.64 0.92 3mthB1 LEU 15 HB3 -1.47 -0.03 -0.06 -0.04 1.64 0.04 3mthB1 LEU 15 HG -0.18 0.03 -0.01 -0.04 1.64 1.45 3mthB1 LEU 15 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3mthB1 LEU 15 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 3mthB1 TYR 16 H -0.03 0.51 -0.26 -0.55 8.29 7.96 3mthB1 TYR 16 HA 0.20 0.00 0.43 -0.75 4.56 4.43 3mthB1 TYR 16 HB2 0.16 -0.02 0.10 -0.04 3.06 3.27 3mthB1 TYR 16 HB3 0.01 0.14 0.20 -0.04 2.98 3.29 3mthB1 TYR 16 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 3mthB1 TYR 16 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 3mthB1 LEU 17 H 0.02 0.41 -0.21 -0.55 8.37 8.04 3mthB1 LEU 17 HA -0.26 0.01 0.45 -0.75 4.35 3.79 3mthB1 LEU 17 HB2 0.00 0.12 0.22 -0.04 1.64 1.95 3mthB1 LEU 17 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 3mthB1 LEU 17 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 3mthB1 LEU 17 HD13 0.19 -0.01 0.00 -0.04 0.93 1.06 3mthB1 LEU 17 HD23 0.06 0.04 0.00 -0.04 0.89 0.95 3mthB1 VAL 18 H -0.09 0.48 -0.03 -0.55 8.24 8.05 3mthB1 VAL 18 HA -0.05 0.01 0.42 -0.75 4.13 3.74 3mthB1 VAL 18 HB -0.08 0.00 0.15 -0.04 2.12 2.15 3mthB1 VAL 18 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 3mthB1 VAL 18 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 3mthB1 CYS 19 H -0.08 0.60 0.01 -0.55 8.50 8.48 3mthB1 CYS 19 HA 0.00 0.01 0.43 -0.75 4.58 4.27 3mthB1 CYS 19 HB2 0.15 0.07 -0.05 -0.04 2.97 3.10 3mthB1 CYS 19 HB3 0.13 0.07 -0.08 -0.04 2.97 3.06 3mthB1 GLY 20 H -0.18 0.44 -0.29 -0.55 8.43 7.85 3mthB1 GLY 20 HA2 -0.25 0.10 0.32 -0.51 4.01 3.68 3mthB1 GLY 20 HA3 -0.09 -0.04 0.38 -0.51 4.01 3.75 3mthB1 GLU 21 H -0.03 0.11 0.22 -0.55 8.60 8.36 3mthB1 GLU 21 HA 0.00 0.07 0.43 -0.75 4.29 4.04 3mthB1 GLU 21 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 3mthB1 GLU 21 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 3mthB1 GLU 21 HG2 -0.00 0.00 0.08 -0.04 2.34 2.38 3mthB1 GLU 21 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 3mthB1 ARG 22 H 0.02 0.41 -0.11 -0.55 8.46 8.23 3mthB1 ARG 22 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 3mthB1 ARG 22 HB2 0.06 0.13 0.06 -0.04 1.90 2.10 3mthB1 ARG 22 HB3 0.06 -0.07 0.11 -0.04 1.80 1.85 3mthB1 ARG 22 HG2 0.02 -0.08 0.05 -0.04 1.67 1.63 3mthB1 ARG 22 HG3 0.02 -0.07 0.12 -0.04 1.67 1.69 3mthB1 ARG 22 HD2 0.01 -0.05 0.05 -0.04 3.22 3.19 3mthB1 ARG 22 HD3 0.02 0.12 0.09 -0.04 3.22 3.42 3mthB1 GLY 23 H 0.07 0.30 -0.54 -0.55 8.43 7.71 3mthB1 GLY 23 HA2 0.11 0.03 0.21 -0.51 4.01 3.85 3mthB1 GLY 23 HA3 -0.02 0.01 0.29 -0.51 4.01 3.79 3mthB1 PHE 24 H -0.34 0.27 0.19 -0.55 8.34 7.92 3mthB1 PHE 24 HA 0.18 0.11 0.50 -0.75 4.62 4.65 3mthB1 PHE 24 HB2 0.13 0.00 0.03 -0.04 3.15 3.27 3mthB1 PHE 24 HB3 0.08 0.15 -0.23 -0.04 3.06 3.02 3mthB1 PHE 24 HD2 0.11 0.05 -0.47 -0.04 7.28 6.93 3mthB1 PHE 24 HE2 0.10 -0.01 -0.15 -0.04 7.38 7.27 3mthB1 PHE 24 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 3mthB1 PHE 25 H 0.48 0.24 0.15 -0.55 8.34 8.66 3mthB1 PHE 25 HA -0.02 0.17 0.86 -0.75 4.62 4.87 3mthB1 PHE 25 HB2 0.05 -0.00 0.08 -0.04 3.15 3.24 3mthB1 PHE 25 HB3 0.03 0.00 -0.04 -0.04 3.06 3.01 3mthB1 PHE 25 HD2 0.02 -0.04 -0.10 -0.04 7.28 7.11 3mthB1 PHE 25 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 3mthB1 PHE 25 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 3mthB1 TYR 26 H 0.21 0.24 0.07 -0.55 8.29 8.26 3mthB1 TYR 26 HA 0.21 0.20 0.94 -0.75 4.56 5.16 3mthB1 TYR 26 HB2 0.45 0.02 -0.14 -0.04 3.06 3.35 3mthB1 TYR 26 HB3 0.17 -0.01 0.07 -0.04 2.98 3.17 3mthB1 TYR 26 HD2 0.09 -0.00 -0.18 -0.04 7.15 7.02 3mthB1 TYR 26 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.73 3mthB1 THR 27 H -0.27 0.30 -0.00 -0.55 8.28 7.76 3mthB1 THR 27 HA 0.01 0.15 0.81 -0.75 4.39 4.61 3mthB1 THR 27 HB -0.05 0.09 0.03 -0.04 4.32 4.34 3mthB1 THR 27 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 3mthB1 PRO 28 HA -0.10 0.09 0.48 -0.51 4.44 4.39 3mthB1 PRO 28 HB2 0.12 -0.01 0.01 -0.04 2.28 2.36 3mthB1 PRO 28 HB3 0.25 0.00 0.05 -0.04 2.02 2.29 3mthB1 PRO 28 HG2 0.18 0.03 0.06 -0.04 2.03 2.26 3mthB1 PRO 28 HG3 0.40 0.05 -0.00 -0.04 2.03 2.44 3mthB1 PRO 28 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 3mthB1 PRO 28 HD3 0.14 0.33 0.12 -0.04 3.65 4.19 3mthB1 LYS 29 H 0.01 0.06 -0.14 -0.55 8.42 7.80 3mthB1 LYS 29 HA 0.01 0.00 0.20 -0.75 4.32 3.78 3mthB1 LYS 29 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 3mthB1 LYS 29 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 3mthB1 LYS 29 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 3mthB1 LYS 29 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 3mthB1 LYS 29 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 3mthB1 LYS 29 HD3 0.03 0.09 -0.02 -0.04 1.68 1.74 3mthB1 LYS 29 HE2 0.07 -0.02 -0.11 -0.04 2.99 2.88 3mthB1 LYS 29 HE3 0.05 -0.07 -0.26 -0.04 2.99 2.66