============================================================================= 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 -12.933 -8.369 -23.251 -99.200 -91.000 HIS 6 0.900 -10.735 -1.556 -30.939 -99.200 -91.000 TYR 10 0.840 -9.873 4.554 -17.046 -99.200 -91.000 HIS 13 0.900 -6.804 -3.484 -15.104 -99.200 -91.000 HIS 14 0.900 -1.993 -2.258 -10.892 -99.200 -91.000 PHE 16 1.000 1.275 3.987 -4.448 -99.200 -91.000 PHE 19 1.000 5.915 6.189 -11.647 -99.200 -91.000 PHE 20 1.000 8.402 1.913 -4.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA9 ASP 1 HA -0.07 -0.06 0.20 -0.75 4.63 3.95 1bjcA9 ASP 1 HB2 -0.05 -0.01 -0.01 -0.04 2.71 2.61 1bjcA9 ASP 1 HB3 -0.06 -0.03 -0.06 -0.04 2.70 2.50 1bjcA9 ALA 2 H -0.22 0.20 0.07 -0.55 8.40 7.90 1bjcA9 ALA 2 HA -0.18 0.10 0.64 -0.75 4.34 4.15 1bjcA9 ALA 2 HB3 -0.23 0.03 -0.01 -0.04 1.41 1.15 1bjcA9 GLU 3 H -0.18 0.22 0.08 -0.55 8.60 8.17 1bjcA9 GLU 3 HA -0.22 0.18 0.56 -0.75 4.29 4.06 1bjcA9 GLU 3 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1bjcA9 GLU 3 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 1bjcA9 GLU 3 HG2 -0.04 0.05 0.00 -0.04 2.34 2.31 1bjcA9 GLU 3 HG3 -0.07 -0.12 -0.07 -0.04 2.34 2.03 1bjcA9 PHE 4 H -0.61 0.05 -0.91 -0.55 8.34 6.32 1bjcA9 PHE 4 HA 0.05 0.02 0.22 -0.75 4.62 4.14 1bjcA9 PHE 4 HB2 0.02 0.17 0.09 -0.04 3.15 3.40 1bjcA9 PHE 4 HB3 0.03 -0.09 0.12 -0.04 3.06 3.08 1bjcA9 PHE 4 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 1bjcA9 PHE 4 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1bjcA9 PHE 4 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1bjcA9 ARG 5 H -0.00 0.06 -0.16 -0.55 8.46 7.81 1bjcA9 ARG 5 HA 0.00 0.19 0.46 -0.75 4.34 4.24 1bjcA9 ARG 5 HB2 -0.05 -0.07 0.01 -0.04 1.90 1.76 1bjcA9 ARG 5 HB3 -0.12 0.01 0.18 -0.04 1.80 1.83 1bjcA9 ARG 5 HG2 -0.12 0.02 0.01 -0.04 1.67 1.55 1bjcA9 ARG 5 HG3 -0.04 0.05 -0.01 -0.04 1.67 1.62 1bjcA9 ARG 5 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.11 1bjcA9 ARG 5 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 1bjcA9 HIS 6 H 0.10 0.53 -0.13 -0.55 8.41 8.37 1bjcA9 HIS 6 HA 0.03 0.14 0.44 -0.75 4.63 4.49 1bjcA9 HIS 6 HB2 0.06 -0.11 -0.24 -0.04 3.26 2.93 1bjcA9 HIS 6 HB3 0.04 -0.07 -0.06 -0.04 3.20 3.06 1bjcA9 HIS 6 HD2 0.03 -0.10 -0.14 -0.04 6.97 6.71 1bjcA9 HIS 6 HE1 0.02 -0.01 0.03 -0.04 7.75 7.73 1bjcA9 ASP 7 H 0.18 0.11 0.03 -0.55 8.40 8.18 1bjcA9 ASP 7 HA 0.05 0.01 0.32 -0.75 4.63 4.26 1bjcA9 ASP 7 HB2 0.05 0.09 -0.00 -0.04 2.71 2.81 1bjcA9 ASP 7 HB3 0.05 0.19 -0.06 -0.04 2.70 2.84 1bjcA9 SER 8 H 0.08 0.05 -0.08 -0.55 8.46 7.96 1bjcA9 SER 8 HA 0.06 0.16 0.32 -0.75 4.49 4.27 1bjcA9 SER 8 HB2 0.01 0.05 0.01 -0.04 3.95 3.99 1bjcA9 SER 8 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1bjcA9 GLY 9 H 0.03 -0.01 -0.32 -0.55 8.43 7.58 1bjcA9 GLY 9 HA2 0.06 0.13 0.57 -0.51 4.01 4.27 1bjcA9 GLY 9 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 1bjcA9 TYR 10 H 0.08 0.35 -0.62 -0.55 8.29 7.55 1bjcA9 TYR 10 HA -0.01 0.09 0.35 -0.75 4.56 4.24 1bjcA9 TYR 10 HB2 -0.02 -0.01 0.02 -0.04 3.06 3.02 1bjcA9 TYR 10 HB3 -0.02 0.02 -0.43 -0.04 2.98 2.51 1bjcA9 TYR 10 HD2 -0.03 0.10 -0.03 -0.04 7.15 7.15 1bjcA9 TYR 10 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.67 1bjcA9 GLU 11 H -0.11 0.23 0.06 -0.55 8.60 8.24 1bjcA9 GLU 11 HA -0.92 -0.03 0.45 -0.75 4.29 3.04 1bjcA9 GLU 11 HB2 -0.32 0.19 -0.00 -0.04 2.09 1.92 1bjcA9 GLU 11 HB3 -0.21 -0.01 -0.07 -0.04 1.99 1.67 1bjcA9 GLU 11 HG2 -0.24 0.03 -0.05 -0.04 2.34 2.04 1bjcA9 GLU 11 HG3 -0.75 0.00 -0.31 -0.04 2.34 1.25 1bjcA9 VAL 12 H -0.43 -0.03 0.17 -0.55 8.24 7.40 1bjcA9 VAL 12 HA -0.06 0.28 0.93 -0.75 4.13 4.53 1bjcA9 VAL 12 HB 0.16 -0.03 0.00 -0.04 2.12 2.20 1bjcA9 VAL 12 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1bjcA9 VAL 12 HG23 0.17 0.01 -0.17 -0.04 0.95 0.91 1bjcA9 HIS 13 H -0.22 -0.08 0.14 -0.55 8.41 7.70 1bjcA9 HIS 13 HA 0.07 0.04 0.42 -0.75 4.63 4.40 1bjcA9 HIS 13 HB2 0.20 0.21 0.38 -0.04 3.26 4.01 1bjcA9 HIS 13 HB3 0.24 -0.02 0.07 -0.04 3.20 3.45 1bjcA9 HIS 13 HD2 0.02 0.13 -0.21 -0.04 6.97 6.86 1bjcA9 HIS 13 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.67 1bjcA9 HIS 14 H 0.09 0.73 -0.21 -0.55 8.41 8.48 1bjcA9 HIS 14 HA 0.11 0.06 0.35 -0.75 4.63 4.40 1bjcA9 HIS 14 HB2 0.15 -0.27 0.15 -0.04 3.26 3.25 1bjcA9 HIS 14 HB3 0.11 0.28 0.05 -0.04 3.20 3.60 1bjcA9 HIS 14 HD2 0.10 -0.34 -0.03 -0.04 6.97 6.65 1bjcA9 HIS 14 HE1 0.03 0.07 -0.01 -0.04 7.75 7.81 1bjcA9 GLN 15 H 0.21 0.15 0.07 -0.55 8.47 8.36 1bjcA9 GLN 15 HA 0.06 0.00 0.47 -0.75 4.36 4.14 1bjcA9 GLN 15 HB2 0.02 0.04 0.20 -0.04 2.15 2.36 1bjcA9 GLN 15 HB3 0.01 0.21 0.01 -0.04 2.02 2.21 1bjcA9 GLN 15 HG2 0.04 0.00 -0.25 -0.04 2.40 2.16 1bjcA9 GLN 15 HG3 0.07 -0.03 -0.07 -0.04 2.39 2.32 1bjcA9 GLN 15 HE21 -0.10 -0.04 0.12 -0.04 6.97 6.91 1bjcA9 GLN 15 HE22 -0.14 0.05 0.03 -0.04 7.69 7.59 1bjcA9 PHE 16 H 0.30 -0.07 0.18 -0.55 8.34 8.20 1bjcA9 PHE 16 HA 0.20 0.31 0.81 -0.75 4.62 5.18 1bjcA9 PHE 16 HB2 0.07 0.14 -0.00 -0.04 3.15 3.31 1bjcA9 PHE 16 HB3 0.11 -0.10 0.16 -0.04 3.06 3.18 1bjcA9 PHE 16 HD2 0.07 -0.01 0.02 -0.04 7.28 7.32 1bjcA9 PHE 16 HE2 -0.03 0.04 -0.02 -0.04 7.38 7.33 1bjcA9 PHE 16 HZ -0.09 0.04 -0.03 -0.04 7.32 7.21 1bjcA9 LEU 17 H 0.27 0.06 0.22 -0.55 8.37 8.38 1bjcA9 LEU 17 HA -0.21 0.22 0.48 -0.75 4.35 4.08 1bjcA9 LEU 17 HB2 0.21 -0.04 0.09 -0.04 1.64 1.86 1bjcA9 LEU 17 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 1bjcA9 LEU 17 HG 0.12 0.02 0.04 -0.04 1.64 1.78 1bjcA9 LEU 17 HD13 0.24 -0.02 0.09 -0.04 0.93 1.20 1bjcA9 LEU 17 HD23 0.06 0.04 0.02 -0.04 0.89 0.97 1bjcA9 VAL 18 H 0.24 -0.11 -0.06 -0.55 8.24 7.76 1bjcA9 VAL 18 HA 0.09 0.19 0.53 -0.75 4.13 4.18 1bjcA9 VAL 18 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 1bjcA9 VAL 18 HG13 0.04 0.04 -0.12 -0.04 0.97 0.88 1bjcA9 VAL 18 HG23 0.13 0.04 -0.01 -0.04 0.95 1.08 1bjcA9 PHE 19 H 0.24 -0.11 -0.49 -0.55 8.34 7.43 1bjcA9 PHE 19 HA 0.03 0.09 0.33 -0.75 4.62 4.32 1bjcA9 PHE 19 HB2 0.07 0.08 -0.14 -0.04 3.15 3.13 1bjcA9 PHE 19 HB3 0.09 0.08 -0.10 -0.04 3.06 3.10 1bjcA9 PHE 19 HD2 0.08 -0.01 0.00 -0.04 7.28 7.31 1bjcA9 PHE 19 HE2 0.05 0.02 0.01 -0.04 7.38 7.42 1bjcA9 PHE 19 HZ 0.04 0.03 0.01 -0.04 7.32 7.36 1bjcA9 PHE 20 H 0.12 0.11 -0.94 -0.55 8.34 7.08 1bjcA9 PHE 20 HA -0.23 0.14 0.61 -0.75 4.62 4.39 1bjcA9 PHE 20 HB2 -0.26 0.12 0.09 -0.04 3.15 3.06 1bjcA9 PHE 20 HB3 -0.21 0.10 0.09 -0.04 3.06 3.00 1bjcA9 PHE 20 HD2 -0.13 0.02 0.04 -0.04 7.28 7.17 1bjcA9 PHE 20 HE2 -0.06 0.03 0.01 -0.04 7.38 7.33 1bjcA9 PHE 20 HZ -0.04 0.05 0.02 -0.04 7.32 7.31 1bjcA9 ALA 21 H -0.05 0.37 -0.28 -0.55 8.40 7.90 1bjcA9 ALA 21 HA -0.24 -0.10 1.07 -0.75 4.34 4.31 1bjcA9 ALA 21 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 1bjcA9 GLU 22 H -0.05 0.53 0.24 -0.55 8.60 8.78 1bjcA9 GLU 22 HA -0.04 0.13 0.49 -0.75 4.29 4.12 1bjcA9 GLU 22 HB2 0.01 -0.03 0.10 -0.04 2.09 2.12 1bjcA9 GLU 22 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1bjcA9 GLU 22 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.33 1bjcA9 GLU 22 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 1bjcA9 ASP 23 H -0.14 -0.03 -0.13 -0.55 8.40 7.55 1bjcA9 ASP 23 HA -0.09 0.17 0.56 -0.75 4.63 4.51 1bjcA9 ASP 23 HB2 -0.47 0.08 0.14 -0.04 2.71 2.42 1bjcA9 ASP 23 HB3 -0.22 0.03 0.01 -0.04 2.70 2.48 1bjcA9 VAL 24 H -0.28 -0.01 -0.21 -0.55 8.24 7.19 1bjcA9 VAL 24 HA -0.18 0.14 0.44 -0.75 4.13 3.77 1bjcA9 VAL 24 HB -0.54 0.05 0.05 -0.04 2.12 1.64 1bjcA9 VAL 24 HG13 -0.24 0.01 -0.04 -0.04 0.97 0.66 1bjcA9 VAL 24 HG23 -0.27 0.00 0.08 -0.04 0.95 0.72 1bjcA9 GLY 25 H -0.29 -0.09 -0.18 -0.55 8.43 7.33 1bjcA9 GLY 25 HA2 -0.17 -0.08 0.45 -0.51 4.01 3.71 1bjcA9 GLY 25 HA3 -0.13 0.20 0.46 -0.51 4.01 4.02 1bjcA9 SER 26 H -0.52 0.24 0.13 -0.55 8.46 7.77 1bjcA9 SER 26 HA -0.26 0.11 0.29 -0.75 4.49 3.88 1bjcA9 SER 26 HB2 -0.78 -0.06 0.09 -0.04 3.95 3.17 1bjcA9 SER 26 HB3 -0.34 0.00 0.06 -0.04 3.93 3.61 1bjcA9 ASN 27 H -0.19 -0.09 -0.24 -0.55 8.53 7.46 1bjcA9 ASN 27 HA -0.04 0.21 0.78 -0.75 4.76 4.94 1bjcA9 ASN 27 HB2 -0.01 0.01 0.03 -0.04 2.88 2.87 1bjcA9 ASN 27 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.69 1bjcA9 ASN 27 HD21 -0.01 0.02 -0.15 -0.04 7.03 6.84 1bjcA9 ASN 27 HD22 -0.02 -0.03 -0.11 -0.04 7.74 7.54 1bjcA9 LYS 28 H -0.11 -0.21 -0.28 -0.55 8.42 7.27 1bjcA9 LYS 28 HA -0.04 0.09 0.27 -0.75 4.32 3.89 1bjcA9 LYS 28 HB2 -0.08 0.10 0.13 -0.04 1.87 1.98 1bjcA9 LYS 28 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1bjcA9 LYS 28 HG2 -0.09 -0.21 0.05 -0.04 1.46 1.17 1bjcA9 LYS 28 HG3 -0.06 0.13 0.02 -0.04 1.46 1.50 1bjcA9 LYS 28 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.64 1bjcA9 LYS 28 HD3 -0.03 0.02 -0.16 -0.04 1.68 1.46 1bjcA9 LYS 28 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1bjcA9 LYS 28 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.80