============================================================================= 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. PHE 1 1.000 7.295 -0.675 -3.355 -99.200 -91.000 HIS 5 0.900 -0.371 13.231 -4.715 -99.200 -91.000 TYR 16 0.840 -1.680 -6.035 -11.584 -99.200 -91.000 PHE 24 1.000 -4.099 -6.275 -7.317 -99.200 -91.000 PHE 25 1.000 -11.280 -5.936 -3.250 -99.200 -91.000 TYR 26 0.840 -7.357 -1.374 -5.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjtB1 PHE 1 HA -0.01 -0.08 0.22 -0.75 4.62 3.99 1sjtB1 PHE 1 HB2 -0.02 -0.04 0.06 -0.04 3.15 3.11 1sjtB1 PHE 1 HB3 -0.02 0.01 -0.05 -0.04 3.06 2.95 1sjtB1 PHE 1 HD2 -0.02 -0.04 0.01 -0.04 7.28 7.19 1sjtB1 PHE 1 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 1sjtB1 PHE 1 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1sjtB1 VAL 2 H -0.05 0.05 0.09 -0.55 8.24 7.78 1sjtB1 VAL 2 HA 0.00 0.11 0.56 -0.75 4.13 4.04 1sjtB1 VAL 2 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 1sjtB1 VAL 2 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.75 1sjtB1 VAL 2 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1sjtB1 ASN 3 H -0.03 0.23 0.20 -0.55 8.53 8.39 1sjtB1 ASN 3 HA -0.03 0.07 0.29 -0.75 4.76 4.33 1sjtB1 ASN 3 HB2 -0.00 0.10 -0.67 -0.04 2.88 2.27 1sjtB1 ASN 3 HB3 -0.01 -0.15 -0.14 -0.04 2.79 2.45 1sjtB1 ASN 3 HD21 0.03 0.02 -0.12 -0.04 7.03 6.91 1sjtB1 ASN 3 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.62 1sjtB1 GLN 4 H 0.01 0.22 -0.07 -0.55 8.47 8.09 1sjtB1 GLN 4 HA 0.01 0.14 0.86 -0.75 4.36 4.61 1sjtB1 GLN 4 HB2 0.04 -0.01 -0.12 -0.04 2.15 2.02 1sjtB1 GLN 4 HB3 0.08 0.04 0.20 -0.04 2.02 2.29 1sjtB1 GLN 4 HG2 0.09 -0.00 0.01 -0.04 2.40 2.46 1sjtB1 GLN 4 HG3 0.36 -0.00 -0.05 -0.04 2.39 2.66 1sjtB1 GLN 4 HE21 0.30 -0.03 0.02 -0.04 6.97 7.21 1sjtB1 GLN 4 HE22 0.07 0.01 0.05 -0.04 7.69 7.77 1sjtB1 HIS 5 H -0.27 0.15 -0.05 -0.55 8.41 7.70 1sjtB1 HIS 5 HA -0.00 -0.05 0.37 -0.75 4.63 4.18 1sjtB1 HIS 5 HB2 -0.01 0.22 0.02 -0.04 3.26 3.46 1sjtB1 HIS 5 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.13 1sjtB1 HIS 5 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 1sjtB1 HIS 5 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.72 1sjtB1 LEU 6 H -0.00 0.07 0.03 -0.55 8.37 7.93 1sjtB1 LEU 6 HA 0.01 0.15 0.55 -0.75 4.35 4.31 1sjtB1 LEU 6 HB2 -0.02 -0.08 0.12 -0.04 1.64 1.63 1sjtB1 LEU 6 HB3 -0.03 -0.03 -0.11 -0.04 1.64 1.43 1sjtB1 LEU 6 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1sjtB1 LEU 6 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1sjtB1 LEU 6 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 1sjtB1 CYS 7 H -0.01 0.04 0.06 -0.55 8.50 8.04 1sjtB1 CYS 7 HA -0.02 0.07 0.29 -0.75 4.58 4.17 1sjtB1 CYS 7 HB2 -0.00 0.25 0.22 -0.04 2.97 3.39 1sjtB1 CYS 7 HB3 -0.00 -0.11 0.17 -0.04 2.97 2.99 1sjtB1 GLY 8 H -0.03 0.16 0.12 -0.55 8.43 8.13 1sjtB1 GLY 8 HA2 -0.43 0.05 0.33 -0.51 4.01 3.44 1sjtB1 GLY 8 HA3 -0.06 0.07 0.33 -0.51 4.01 3.83 1sjtB1 SER 9 H -0.03 0.09 -0.06 -0.55 8.46 7.91 1sjtB1 SER 9 HA 0.02 0.05 0.28 -0.75 4.49 4.09 1sjtB1 SER 9 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1sjtB1 SER 9 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1sjtB1 ASP 10 H -0.01 0.30 -0.08 -0.55 8.40 8.06 1sjtB1 ASP 10 HA 0.02 0.01 0.33 -0.75 4.63 4.24 1sjtB1 ASP 10 HB2 -0.01 0.30 0.23 -0.04 2.71 3.20 1sjtB1 ASP 10 HB3 -0.00 -0.05 -0.04 -0.04 2.70 2.56 1sjtB1 LEU 11 H -0.12 0.43 -0.70 -0.55 8.37 7.42 1sjtB1 LEU 11 HA -0.10 -0.04 0.34 -0.75 4.35 3.81 1sjtB1 LEU 11 HB2 -0.48 0.35 0.24 -0.04 1.64 1.70 1sjtB1 LEU 11 HB3 -0.53 -0.08 0.06 -0.04 1.64 1.05 1sjtB1 LEU 11 HG -0.10 -0.03 -0.00 -0.04 1.64 1.47 1sjtB1 LEU 11 HD13 -0.07 -0.05 -0.05 -0.04 0.93 0.73 1sjtB1 LEU 11 HD23 -0.16 -0.05 -0.16 -0.04 0.89 0.48 1sjtB1 VAL 12 H -0.38 0.48 0.10 -0.55 8.24 7.90 1sjtB1 VAL 12 HA 0.24 -0.06 0.27 -0.75 4.13 3.82 1sjtB1 VAL 12 HB 0.45 -0.02 0.05 -0.04 2.12 2.56 1sjtB1 VAL 12 HG13 -0.09 -0.00 0.01 -0.04 0.97 0.84 1sjtB1 VAL 12 HG23 0.31 0.02 -0.20 -0.04 0.95 1.04 1sjtB1 GLU 13 H 0.05 0.54 -0.88 -0.55 8.60 7.76 1sjtB1 GLU 13 HA 0.34 -0.00 0.47 -0.75 4.29 4.34 1sjtB1 GLU 13 HB2 0.06 0.07 0.24 -0.04 2.09 2.42 1sjtB1 GLU 13 HB3 0.10 -0.06 0.03 -0.04 1.99 2.01 1sjtB1 GLU 13 HG2 0.15 -0.04 -0.16 -0.04 2.34 2.25 1sjtB1 GLU 13 HG3 0.05 -0.17 -0.85 -0.04 2.34 1.32 1sjtB1 ALA 14 H 0.03 1.20 0.40 -0.55 8.40 9.48 1sjtB1 ALA 14 HA 0.15 0.00 0.42 -0.75 4.34 4.15 1sjtB1 ALA 14 HB3 0.12 -0.03 0.10 -0.04 1.41 1.57 1sjtB1 LEU 15 H -0.13 1.14 -0.04 -0.55 8.37 8.80 1sjtB1 LEU 15 HA -0.28 -0.03 0.36 -0.75 4.35 3.64 1sjtB1 LEU 15 HB2 -0.52 0.08 -0.25 -0.04 1.64 0.91 1sjtB1 LEU 15 HB3 -1.65 0.02 -0.12 -0.04 1.64 -0.16 1sjtB1 LEU 15 HG -0.21 0.02 -0.02 -0.04 1.64 1.39 1sjtB1 LEU 15 HD13 -0.10 -0.08 -0.11 -0.04 0.93 0.60 1sjtB1 LEU 15 HD23 0.34 -0.03 -0.11 -0.04 0.89 1.05 1sjtB1 TYR 16 H -0.18 0.55 -0.48 -0.55 8.29 7.63 1sjtB1 TYR 16 HA -0.12 -0.07 0.44 -0.75 4.56 4.05 1sjtB1 TYR 16 HB2 0.01 0.29 0.35 -0.04 3.06 3.68 1sjtB1 TYR 16 HB3 0.03 -0.11 0.06 -0.04 2.98 2.92 1sjtB1 TYR 16 HD2 0.14 -0.06 -0.06 -0.04 7.15 7.14 1sjtB1 TYR 16 HE2 0.23 -0.08 -0.08 -0.04 6.85 6.89 1sjtB1 LEU 17 H 0.04 0.54 -0.52 -0.55 8.37 7.88 1sjtB1 LEU 17 HA 0.07 0.10 0.81 -0.75 4.35 4.58 1sjtB1 LEU 17 HB2 0.17 0.09 0.12 -0.04 1.64 1.98 1sjtB1 LEU 17 HB3 0.13 -0.07 0.09 -0.04 1.64 1.75 1sjtB1 LEU 17 HG 0.11 -0.03 -0.21 -0.04 1.64 1.48 1sjtB1 LEU 17 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1sjtB1 LEU 17 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1sjtB1 VAL 18 H -0.08 0.28 0.08 -0.55 8.24 7.97 1sjtB1 VAL 18 HA -0.10 0.14 0.80 -0.75 4.13 4.22 1sjtB1 VAL 18 HB -0.22 -0.03 0.06 -0.04 2.12 1.89 1sjtB1 VAL 18 HG13 -0.20 -0.06 -0.27 -0.04 0.97 0.40 1sjtB1 VAL 18 HG23 -0.17 -0.03 -0.03 -0.04 0.95 0.68 1sjtB1 CYS 19 H -0.16 0.69 0.24 -0.55 8.50 8.72 1sjtB1 CYS 19 HA -0.04 0.14 0.89 -0.75 4.58 4.82 1sjtB1 CYS 19 HB2 -0.16 -0.17 0.00 -0.04 2.97 2.60 1sjtB1 CYS 19 HB3 -0.12 0.15 -0.04 -0.04 2.97 2.92 1sjtB1 GLY 20 H -0.12 0.31 0.18 -0.55 8.43 8.25 1sjtB1 GLY 20 HA2 0.21 0.10 0.44 -0.51 4.01 4.25 1sjtB1 GLY 20 HA3 0.10 0.01 0.47 -0.51 4.01 4.08 1sjtB1 GLU 21 H 0.17 0.06 0.14 -0.55 8.60 8.42 1sjtB1 GLU 21 HA 0.25 0.02 0.35 -0.75 4.29 4.16 1sjtB1 GLU 21 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 1sjtB1 GLU 21 HB3 0.10 -0.14 0.22 -0.04 1.99 2.14 1sjtB1 GLU 21 HG2 0.23 0.01 0.06 -0.04 2.34 2.61 1sjtB1 GLU 21 HG3 0.12 0.04 0.12 -0.04 2.34 2.58 1sjtB1 ARG 22 H 0.07 0.08 0.11 -0.55 8.46 8.16 1sjtB1 ARG 22 HA 0.03 -0.05 0.36 -0.75 4.34 3.93 1sjtB1 ARG 22 HB2 0.05 -0.02 -0.46 -0.04 1.90 1.44 1sjtB1 ARG 22 HB3 0.05 0.19 0.19 -0.04 1.80 2.19 1sjtB1 ARG 22 HG2 0.01 -0.05 0.15 -0.04 1.67 1.75 1sjtB1 ARG 22 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 1sjtB1 ARG 22 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1sjtB1 ARG 22 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 1sjtB1 GLY 23 H 0.10 0.02 -0.78 -0.55 8.43 7.23 1sjtB1 GLY 23 HA2 -0.08 -0.10 0.31 -0.51 4.01 3.64 1sjtB1 GLY 23 HA3 -0.05 0.20 0.83 -0.51 4.01 4.48 1sjtB1 PHE 24 H -0.26 0.18 0.10 -0.55 8.34 7.81 1sjtB1 PHE 24 HA -0.02 0.03 0.41 -0.75 4.62 4.28 1sjtB1 PHE 24 HB2 0.03 -0.08 0.09 -0.04 3.15 3.14 1sjtB1 PHE 24 HB3 -0.03 0.32 -0.42 -0.04 3.06 2.89 1sjtB1 PHE 24 HD2 0.04 0.03 -0.29 -0.04 7.28 7.03 1sjtB1 PHE 24 HE2 -0.42 -0.05 -0.10 -0.04 7.38 6.76 1sjtB1 PHE 24 HZ -0.75 0.02 0.03 -0.04 7.32 6.58 1sjtB1 PHE 25 H 0.50 0.11 0.14 -0.55 8.34 8.53 1sjtB1 PHE 25 HA -0.62 0.09 0.49 -0.75 4.62 3.82 1sjtB1 PHE 25 HB2 -0.55 -0.04 0.19 -0.04 3.15 2.70 1sjtB1 PHE 25 HB3 -0.38 0.06 -0.25 -0.04 3.06 2.45 1sjtB1 PHE 25 HD2 -0.17 -0.08 -0.04 -0.04 7.28 6.95 1sjtB1 PHE 25 HE2 -0.08 -0.04 -0.04 -0.04 7.38 7.19 1sjtB1 PHE 25 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 1sjtB1 TYR 26 H 0.48 0.01 0.10 -0.55 8.29 8.33 1sjtB1 TYR 26 HA 0.08 0.05 0.31 -0.75 4.56 4.25 1sjtB1 TYR 26 HB2 -0.03 -0.11 0.13 -0.04 3.06 3.01 1sjtB1 TYR 26 HB3 0.05 0.02 0.05 -0.04 2.98 3.06 1sjtB1 TYR 26 HD2 0.15 -0.02 -0.19 -0.04 7.15 7.05 1sjtB1 TYR 26 HE2 0.13 0.01 -0.07 -0.04 6.85 6.88 1sjtB1 THR 27 H 0.10 0.17 0.12 -0.55 8.28 8.13 1sjtB1 THR 27 HA -0.39 0.14 0.65 -0.75 4.39 4.03 1sjtB1 THR 27 HB -0.11 -0.12 0.02 -0.04 4.32 4.06 1sjtB1 THR 27 HG23 -0.16 0.01 -0.30 -0.04 1.22 0.73 1sjtB1 ASP 28 H -0.13 0.20 0.14 -0.55 8.40 8.06 1sjtB1 ASP 28 HA 0.00 0.13 0.61 -0.75 4.63 4.62 1sjtB1 ASP 28 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1sjtB1 ASP 28 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1sjtB1 LYS 29 H -0.06 -0.01 -0.17 -0.55 8.42 7.62 1sjtB1 LYS 29 HA -0.01 0.28 0.71 -0.75 4.32 4.54 1sjtB1 LYS 29 HB2 -0.03 -0.06 -0.04 -0.04 1.87 1.70 1sjtB1 LYS 29 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1sjtB1 LYS 29 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.46 1sjtB1 LYS 29 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1sjtB1 LYS 29 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1sjtB1 LYS 29 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1sjtB1 LYS 29 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1sjtB1 LYS 29 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96