============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 -18.582 -11.590 5.743 -99.200 -91.000 HIS 6 0.900 -10.933 -9.398 6.839 -99.200 -91.000 TYR 10 0.840 -9.470 -1.739 -0.125 -99.200 -91.000 HIS 13 0.900 -6.827 0.302 -11.554 -99.200 -91.000 HIS 14 0.900 -4.578 -3.973 -7.902 -99.200 -91.000 PHE 16 1.000 2.531 5.455 -5.434 -99.200 -91.000 PHE 19 1.000 4.194 5.711 -12.536 -99.200 -91.000 PHE 20 1.000 6.838 5.083 -6.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA13 ASP 1 HA -0.04 -0.10 0.21 -0.75 4.63 3.95 1bjcA13 ASP 1 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1bjcA13 ASP 1 HB3 -0.04 -0.09 -0.07 -0.04 2.70 2.46 1bjcA13 ALA 2 H -0.08 0.13 0.00 -0.55 8.40 7.90 1bjcA13 ALA 2 HA 0.05 0.07 0.52 -0.75 4.34 4.22 1bjcA13 ALA 2 HB3 -0.13 0.06 0.05 -0.04 1.41 1.34 1bjcA13 GLU 3 H -0.11 0.20 0.03 -0.55 8.60 8.18 1bjcA13 GLU 3 HA -0.27 0.23 0.63 -0.75 4.29 4.13 1bjcA13 GLU 3 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 1bjcA13 GLU 3 HB3 0.02 0.08 0.19 -0.04 1.99 2.23 1bjcA13 GLU 3 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 1bjcA13 GLU 3 HG3 -0.08 -0.02 -0.06 -0.04 2.34 2.13 1bjcA13 PHE 4 H -0.49 0.25 -0.90 -0.55 8.34 6.65 1bjcA13 PHE 4 HA 0.20 0.02 0.27 -0.75 4.62 4.36 1bjcA13 PHE 4 HB2 0.04 0.19 0.02 -0.04 3.15 3.36 1bjcA13 PHE 4 HB3 0.06 -0.05 0.17 -0.04 3.06 3.20 1bjcA13 PHE 4 HD2 0.03 0.01 -0.13 -0.04 7.28 7.16 1bjcA13 PHE 4 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 1bjcA13 PHE 4 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 1bjcA13 ARG 5 H 0.01 0.02 -0.57 -0.55 8.46 7.37 1bjcA13 ARG 5 HA 0.01 0.17 0.41 -0.75 4.34 4.17 1bjcA13 ARG 5 HB2 -0.22 0.02 -0.05 -0.04 1.90 1.60 1bjcA13 ARG 5 HB3 -0.09 0.06 0.11 -0.04 1.80 1.84 1bjcA13 ARG 5 HG2 -0.00 0.22 -0.12 -0.04 1.67 1.73 1bjcA13 ARG 5 HG3 -0.07 -0.22 -0.10 -0.04 1.67 1.23 1bjcA13 ARG 5 HD2 -0.05 0.03 0.00 -0.04 3.22 3.16 1bjcA13 ARG 5 HD3 -0.02 0.05 0.01 -0.04 3.22 3.21 1bjcA13 HIS 6 H 0.17 -0.04 -1.12 -0.55 8.41 6.87 1bjcA13 HIS 6 HA -0.02 0.18 0.46 -0.75 4.63 4.50 1bjcA13 HIS 6 HB2 0.06 -0.08 -0.02 -0.04 3.26 3.18 1bjcA13 HIS 6 HB3 0.03 0.08 0.03 -0.04 3.20 3.29 1bjcA13 HIS 6 HD2 -0.02 -0.20 -0.09 -0.04 6.97 6.62 1bjcA13 HIS 6 HE1 -0.02 0.09 -0.01 -0.04 7.75 7.76 1bjcA13 ASP 7 H 0.10 0.33 -0.13 -0.55 8.40 8.15 1bjcA13 ASP 7 HA 0.04 0.05 0.31 -0.75 4.63 4.28 1bjcA13 ASP 7 HB2 -0.07 0.05 -0.22 -0.04 2.71 2.44 1bjcA13 ASP 7 HB3 -0.22 0.17 0.05 -0.04 2.70 2.66 1bjcA13 SER 8 H 0.15 0.01 -0.36 -0.55 8.46 7.71 1bjcA13 SER 8 HA 0.28 0.11 0.22 -0.75 4.49 4.35 1bjcA13 SER 8 HB2 0.12 -0.02 -0.01 -0.04 3.95 4.00 1bjcA13 SER 8 HB3 0.11 0.06 0.03 -0.04 3.93 4.10 1bjcA13 GLY 9 H 0.12 -0.08 -0.72 -0.55 8.43 7.21 1bjcA13 GLY 9 HA2 0.07 0.03 0.35 -0.51 4.01 3.95 1bjcA13 GLY 9 HA3 0.08 -0.04 0.24 -0.51 4.01 3.77 1bjcA13 TYR 10 H 0.36 0.42 -0.25 -0.55 8.29 8.27 1bjcA13 TYR 10 HA 0.01 0.06 0.43 -0.75 4.56 4.30 1bjcA13 TYR 10 HB2 0.01 -0.07 0.10 -0.04 3.06 3.05 1bjcA13 TYR 10 HB3 0.02 0.06 0.12 -0.04 2.98 3.14 1bjcA13 TYR 10 HD2 0.02 0.03 -0.09 -0.04 7.15 7.06 1bjcA13 TYR 10 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.75 1bjcA13 GLU 11 H -0.17 0.14 0.02 -0.55 8.60 8.05 1bjcA13 GLU 11 HA -0.59 -0.01 0.48 -0.75 4.29 3.42 1bjcA13 GLU 11 HB2 -0.15 0.31 0.04 -0.04 2.09 2.24 1bjcA13 GLU 11 HB3 -0.11 0.02 -0.00 -0.04 1.99 1.85 1bjcA13 GLU 11 HG2 -0.16 0.09 -0.00 -0.04 2.34 2.23 1bjcA13 GLU 11 HG3 -0.22 -0.16 -0.17 -0.04 2.34 1.75 1bjcA13 VAL 12 H -0.42 0.22 0.13 -0.55 8.24 7.62 1bjcA13 VAL 12 HA -0.07 0.21 0.55 -0.75 4.13 4.07 1bjcA13 VAL 12 HB -0.08 -0.04 0.14 -0.04 2.12 2.11 1bjcA13 VAL 12 HG13 0.01 -0.01 0.11 -0.04 0.97 1.03 1bjcA13 VAL 12 HG23 0.03 0.03 0.03 -0.04 0.95 0.99 1bjcA13 HIS 13 H -0.31 0.05 -0.51 -0.55 8.41 7.10 1bjcA13 HIS 13 HA -0.49 0.08 0.21 -0.75 4.63 3.68 1bjcA13 HIS 13 HB2 -0.13 0.05 -0.27 -0.04 3.26 2.86 1bjcA13 HIS 13 HB3 -0.11 0.08 0.10 -0.04 3.20 3.22 1bjcA13 HIS 13 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.86 1bjcA13 HIS 13 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1bjcA13 HIS 14 H -0.19 -0.06 -0.90 -0.55 8.41 6.73 1bjcA13 HIS 14 HA 0.07 -0.09 0.30 -0.75 4.63 4.16 1bjcA13 HIS 14 HB2 0.02 0.01 0.16 -0.04 3.26 3.41 1bjcA13 HIS 14 HB3 0.01 0.01 0.07 -0.04 3.20 3.24 1bjcA13 HIS 14 HD2 -0.07 -0.00 -0.05 -0.04 6.97 6.81 1bjcA13 HIS 14 HE1 -0.16 0.05 -0.08 -0.04 7.75 7.52 1bjcA13 GLN 15 H 0.17 0.17 -0.11 -0.55 8.47 8.14 1bjcA13 GLN 15 HA 0.20 0.14 0.76 -0.75 4.36 4.71 1bjcA13 GLN 15 HB2 0.17 0.00 0.17 -0.04 2.15 2.46 1bjcA13 GLN 15 HB3 0.32 0.25 -0.10 -0.04 2.02 2.44 1bjcA13 GLN 15 HG2 0.16 -0.02 -0.18 -0.04 2.40 2.32 1bjcA13 GLN 15 HG3 0.09 -0.02 -0.12 -0.04 2.39 2.30 1bjcA13 GLN 15 HE21 -0.16 0.03 -0.03 -0.04 6.97 6.77 1bjcA13 GLN 15 HE22 -0.52 0.00 -0.02 -0.04 7.69 7.12 1bjcA13 PHE 16 H 0.25 -0.06 0.05 -0.55 8.34 8.03 1bjcA13 PHE 16 HA 0.20 0.30 0.85 -0.75 4.62 5.21 1bjcA13 PHE 16 HB2 0.02 0.11 0.00 -0.04 3.15 3.23 1bjcA13 PHE 16 HB3 0.01 -0.09 0.13 -0.04 3.06 3.06 1bjcA13 PHE 16 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 1bjcA13 PHE 16 HE2 -0.18 0.03 -0.04 -0.04 7.38 7.14 1bjcA13 PHE 16 HZ -0.23 0.03 -0.03 -0.04 7.32 7.05 1bjcA13 LEU 17 H 0.25 -0.01 0.13 -0.55 8.37 8.20 1bjcA13 LEU 17 HA -0.06 0.18 0.43 -0.75 4.35 4.14 1bjcA13 LEU 17 HB2 0.11 -0.01 0.06 -0.04 1.64 1.75 1bjcA13 LEU 17 HB3 0.06 0.10 0.04 -0.04 1.64 1.81 1bjcA13 LEU 17 HG 0.24 0.01 0.05 -0.04 1.64 1.89 1bjcA13 LEU 17 HD13 0.15 -0.04 0.07 -0.04 0.93 1.08 1bjcA13 LEU 17 HD23 0.07 0.04 0.02 -0.04 0.89 0.97 1bjcA13 VAL 18 H 0.14 -0.06 -0.26 -0.55 8.24 7.51 1bjcA13 VAL 18 HA 0.06 0.15 0.46 -0.75 4.13 4.05 1bjcA13 VAL 18 HB 0.15 -0.05 0.02 -0.04 2.12 2.19 1bjcA13 VAL 18 HG13 0.07 0.03 -0.07 -0.04 0.97 0.97 1bjcA13 VAL 18 HG23 0.08 0.01 0.01 -0.04 0.95 1.00 1bjcA13 PHE 19 H 0.23 -0.09 -0.64 -0.55 8.34 7.29 1bjcA13 PHE 19 HA 0.02 0.06 0.24 -0.75 4.62 4.19 1bjcA13 PHE 19 HB2 0.06 0.20 0.07 -0.04 3.15 3.44 1bjcA13 PHE 19 HB3 0.01 0.06 0.07 -0.04 3.06 3.16 1bjcA13 PHE 19 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.21 1bjcA13 PHE 19 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.27 1bjcA13 PHE 19 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 1bjcA13 PHE 20 H 0.20 0.19 -0.81 -0.55 8.34 7.37 1bjcA13 PHE 20 HA -0.28 0.09 0.45 -0.75 4.62 4.12 1bjcA13 PHE 20 HB2 -0.18 0.06 0.16 -0.04 3.15 3.15 1bjcA13 PHE 20 HB3 -0.12 -0.02 -0.04 -0.04 3.06 2.84 1bjcA13 PHE 20 HD2 -0.22 0.02 -0.06 -0.04 7.28 6.98 1bjcA13 PHE 20 HE2 -0.15 -0.02 -0.03 -0.04 7.38 7.14 1bjcA13 PHE 20 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.33 1bjcA13 ALA 21 H 0.08 0.43 -0.00 -0.55 8.40 8.36 1bjcA13 ALA 21 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1bjcA13 ALA 21 HB3 0.02 0.03 0.19 -0.04 1.41 1.61 1bjcA13 GLU 22 H -0.07 0.52 -0.33 -0.55 8.60 8.17 1bjcA13 GLU 22 HA -0.06 -0.02 0.32 -0.75 4.29 3.78 1bjcA13 GLU 22 HB2 -0.20 0.19 -0.01 -0.04 2.09 2.03 1bjcA13 GLU 22 HB3 -0.14 -0.02 -0.01 -0.04 1.99 1.77 1bjcA13 GLU 22 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.23 1bjcA13 GLU 22 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 1bjcA13 ASP 23 H -0.17 0.55 -0.58 -0.55 8.40 7.66 1bjcA13 ASP 23 HA -0.11 0.09 0.65 -0.75 4.63 4.50 1bjcA13 ASP 23 HB2 -0.23 -0.01 -0.23 -0.04 2.71 2.19 1bjcA13 ASP 23 HB3 -0.29 0.03 0.07 -0.04 2.70 2.46 1bjcA13 VAL 24 H -0.08 0.29 0.12 -0.55 8.24 8.02 1bjcA13 VAL 24 HA -0.05 0.11 0.80 -0.75 4.13 4.23 1bjcA13 VAL 24 HB 0.00 0.01 -0.29 -0.04 2.12 1.80 1bjcA13 VAL 24 HG13 0.06 -0.04 -0.10 -0.04 0.97 0.85 1bjcA13 VAL 24 HG23 -0.09 -0.04 -0.21 -0.04 0.95 0.57 1bjcA13 GLY 25 H -0.03 0.39 0.33 -0.55 8.43 8.57 1bjcA13 GLY 25 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1bjcA13 GLY 25 HA3 -0.01 0.11 0.81 -0.51 4.01 4.42 1bjcA13 SER 26 H -0.00 0.15 -0.01 -0.55 8.46 8.05 1bjcA13 SER 26 HA 0.01 0.02 0.48 -0.75 4.49 4.24 1bjcA13 SER 26 HB2 -0.00 0.10 -0.16 -0.04 3.95 3.85 1bjcA13 SER 26 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1bjcA13 ASN 27 H 0.01 0.15 0.04 -0.55 8.53 8.19 1bjcA13 ASN 27 HA 0.00 0.08 0.42 -0.75 4.76 4.51 1bjcA13 ASN 27 HB2 0.01 -0.02 0.03 -0.04 2.88 2.86 1bjcA13 ASN 27 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 1bjcA13 ASN 27 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1bjcA13 ASN 27 HD22 0.01 0.07 0.02 -0.04 7.74 7.79 1bjcA13 LYS 28 H 0.01 -0.04 -0.36 -0.55 8.42 7.47 1bjcA13 LYS 28 HA 0.00 0.17 0.36 -0.75 4.32 4.09 1bjcA13 LYS 28 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 1bjcA13 LYS 28 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 1bjcA13 LYS 28 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 1bjcA13 LYS 28 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 1bjcA13 LYS 28 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1bjcA13 LYS 28 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.58 1bjcA13 LYS 28 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1bjcA13 LYS 28 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97