============================================================================= 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 -24.679 -1.534 -16.141 -99.200 -91.000 HIS 6 0.900 -22.581 4.571 -16.753 -99.200 -91.000 TYR 10 0.840 -13.202 -1.869 -5.898 -99.200 -91.000 HIS 13 0.900 -7.137 6.140 -12.846 -99.200 -91.000 HIS 14 0.900 -6.142 3.000 -5.785 -99.200 -91.000 PHE 16 1.000 3.441 4.688 -5.417 -99.200 -91.000 PHE 19 1.000 4.932 6.189 -12.296 -99.200 -91.000 PHE 20 1.000 8.702 3.758 -5.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA10 ASP 1 HA 0.26 -0.08 0.21 -0.75 4.63 4.27 1bjcA10 ASP 1 HB2 0.10 -0.00 0.07 -0.04 2.71 2.83 1bjcA10 ASP 1 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1bjcA10 ALA 2 H -0.28 0.18 0.17 -0.55 8.40 7.91 1bjcA10 ALA 2 HA -0.19 0.17 0.61 -0.75 4.34 4.18 1bjcA10 ALA 2 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 1bjcA10 GLU 3 H -0.26 0.23 0.10 -0.55 8.60 8.12 1bjcA10 GLU 3 HA -0.44 0.08 0.83 -0.75 4.29 4.01 1bjcA10 GLU 3 HB2 -0.13 0.08 0.22 -0.04 2.09 2.23 1bjcA10 GLU 3 HB3 -0.12 -0.03 0.15 -0.04 1.99 1.95 1bjcA10 GLU 3 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 1bjcA10 GLU 3 HG3 -0.09 -0.17 0.04 -0.04 2.34 2.08 1bjcA10 PHE 4 H -0.81 0.32 0.11 -0.55 8.34 7.41 1bjcA10 PHE 4 HA -0.15 0.20 0.54 -0.75 4.62 4.45 1bjcA10 PHE 4 HB2 -0.50 -0.00 0.16 -0.04 3.15 2.76 1bjcA10 PHE 4 HB3 -0.17 0.08 0.11 -0.04 3.06 3.04 1bjcA10 PHE 4 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1bjcA10 PHE 4 HE2 0.01 0.04 -0.00 -0.04 7.38 7.39 1bjcA10 PHE 4 HZ 0.01 0.02 0.09 -0.04 7.32 7.39 1bjcA10 ARG 5 H -0.12 0.52 -0.69 -0.55 8.46 7.60 1bjcA10 ARG 5 HA -0.05 0.03 0.25 -0.75 4.34 3.81 1bjcA10 ARG 5 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 1bjcA10 ARG 5 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.74 1bjcA10 ARG 5 HG2 -0.06 -0.03 -0.44 -0.04 1.67 1.10 1bjcA10 ARG 5 HG3 0.01 0.09 -0.07 -0.04 1.67 1.66 1bjcA10 ARG 5 HD2 0.07 0.01 -0.03 -0.04 3.22 3.24 1bjcA10 ARG 5 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1bjcA10 HIS 6 H -0.18 -0.36 -0.69 -0.55 8.41 6.64 1bjcA10 HIS 6 HA 0.02 0.08 0.35 -0.75 4.63 4.33 1bjcA10 HIS 6 HB2 0.04 -0.02 0.17 -0.04 3.26 3.41 1bjcA10 HIS 6 HB3 0.04 0.19 0.05 -0.04 3.20 3.44 1bjcA10 HIS 6 HD2 0.16 -0.07 -0.45 -0.04 6.97 6.56 1bjcA10 HIS 6 HE1 0.06 -0.05 -0.00 -0.04 7.75 7.71 1bjcA10 ASP 7 H -0.06 -0.25 -0.01 -0.55 8.40 7.53 1bjcA10 ASP 7 HA 0.17 0.26 0.55 -0.75 4.63 4.85 1bjcA10 ASP 7 HB2 -0.27 -0.23 0.28 -0.04 2.71 2.45 1bjcA10 ASP 7 HB3 -0.24 -0.10 0.25 -0.04 2.70 2.56 1bjcA10 SER 8 H 0.05 0.10 -1.05 -0.55 8.46 7.01 1bjcA10 SER 8 HA 0.00 0.02 0.11 -0.75 4.49 3.86 1bjcA10 SER 8 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1bjcA10 SER 8 HB3 0.03 0.04 -0.09 -0.04 3.93 3.86 1bjcA10 GLY 9 H -0.03 -0.18 -0.88 -0.55 8.43 6.79 1bjcA10 GLY 9 HA2 0.02 0.13 0.39 -0.51 4.01 4.04 1bjcA10 GLY 9 HA3 -0.01 -0.08 0.23 -0.51 4.01 3.64 1bjcA10 TYR 10 H 0.05 0.08 -0.00 -0.55 8.29 7.87 1bjcA10 TYR 10 HA -0.01 0.20 0.42 -0.75 4.56 4.42 1bjcA10 TYR 10 HB2 -0.02 0.04 -0.38 -0.04 3.06 2.65 1bjcA10 TYR 10 HB3 -0.02 -0.06 -0.15 -0.04 2.98 2.71 1bjcA10 TYR 10 HD2 -0.00 0.07 -0.02 -0.04 7.15 7.15 1bjcA10 TYR 10 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1bjcA10 GLU 11 H -0.49 0.29 0.01 -0.55 8.60 7.86 1bjcA10 GLU 11 HA 0.03 -0.05 0.41 -0.75 4.29 3.93 1bjcA10 GLU 11 HB2 -0.03 0.14 -0.06 -0.04 2.09 2.10 1bjcA10 GLU 11 HB3 -0.11 0.03 -0.14 -0.04 1.99 1.73 1bjcA10 GLU 11 HG2 0.02 -0.17 -0.14 -0.04 2.34 2.00 1bjcA10 GLU 11 HG3 0.04 0.04 -0.07 -0.04 2.34 2.31 1bjcA10 VAL 12 H 0.02 0.09 0.10 -0.55 8.24 7.90 1bjcA10 VAL 12 HA -0.11 0.26 0.81 -0.75 4.13 4.33 1bjcA10 VAL 12 HB 0.02 -0.05 0.22 -0.04 2.12 2.27 1bjcA10 VAL 12 HG13 0.12 -0.02 0.01 -0.04 0.97 1.05 1bjcA10 VAL 12 HG23 0.23 0.03 -0.03 -0.04 0.95 1.14 1bjcA10 HIS 13 H -0.06 0.06 0.12 -0.55 8.41 7.98 1bjcA10 HIS 13 HA -0.07 0.04 0.27 -0.75 4.63 4.12 1bjcA10 HIS 13 HB2 -0.13 -0.09 -0.29 -0.04 3.26 2.71 1bjcA10 HIS 13 HB3 -0.16 0.16 -0.03 -0.04 3.20 3.12 1bjcA10 HIS 13 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1bjcA10 HIS 13 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 1bjcA10 HIS 14 H -0.18 -0.11 -0.96 -0.55 8.41 6.62 1bjcA10 HIS 14 HA 0.11 0.22 0.55 -0.75 4.63 4.75 1bjcA10 HIS 14 HB2 0.09 -0.19 0.17 -0.04 3.26 3.30 1bjcA10 HIS 14 HB3 0.11 -0.04 0.10 -0.04 3.20 3.33 1bjcA10 HIS 14 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 1bjcA10 HIS 14 HE1 0.02 -0.00 0.10 -0.04 7.75 7.83 1bjcA10 GLN 15 H 0.22 0.13 0.07 -0.55 8.47 8.35 1bjcA10 GLN 15 HA 0.12 -0.02 0.32 -0.75 4.36 4.04 1bjcA10 GLN 15 HB2 0.07 0.22 -0.48 -0.04 2.15 1.92 1bjcA10 GLN 15 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 1bjcA10 GLN 15 HG2 0.06 -0.09 -0.02 -0.04 2.40 2.32 1bjcA10 GLN 15 HG3 0.02 0.08 -0.07 -0.04 2.39 2.37 1bjcA10 GLN 15 HE21 0.04 0.07 0.00 -0.04 6.97 7.04 1bjcA10 GLN 15 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1bjcA10 PHE 16 H 0.31 0.04 -0.65 -0.55 8.34 7.49 1bjcA10 PHE 16 HA 0.22 0.19 0.39 -0.75 4.62 4.67 1bjcA10 PHE 16 HB2 0.10 0.14 0.03 -0.04 3.15 3.38 1bjcA10 PHE 16 HB3 0.07 -0.09 0.03 -0.04 3.06 3.04 1bjcA10 PHE 16 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.26 1bjcA10 PHE 16 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 1bjcA10 PHE 16 HZ -0.61 0.04 -0.05 -0.04 7.32 6.65 1bjcA10 LEU 17 H 0.14 0.04 -0.20 -0.55 8.37 7.80 1bjcA10 LEU 17 HA -0.24 0.17 0.33 -0.75 4.35 3.85 1bjcA10 LEU 17 HB2 0.05 -0.06 0.00 -0.04 1.64 1.60 1bjcA10 LEU 17 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 1bjcA10 LEU 17 HG 0.16 0.03 -0.01 -0.04 1.64 1.77 1bjcA10 LEU 17 HD13 0.14 -0.03 0.03 -0.04 0.93 1.02 1bjcA10 LEU 17 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 1bjcA10 VAL 18 H 0.05 0.05 -0.48 -0.55 8.24 7.31 1bjcA10 VAL 18 HA 0.00 0.06 0.54 -0.75 4.13 3.98 1bjcA10 VAL 18 HB 0.08 0.19 0.15 -0.04 2.12 2.51 1bjcA10 VAL 18 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1bjcA10 VAL 18 HG23 0.04 -0.01 0.01 -0.04 0.95 0.94 1bjcA10 PHE 19 H 0.16 0.50 -0.09 -0.55 8.34 8.36 1bjcA10 PHE 19 HA -0.01 0.06 0.36 -0.75 4.62 4.27 1bjcA10 PHE 19 HB2 0.07 0.04 0.12 -0.04 3.15 3.33 1bjcA10 PHE 19 HB3 0.06 0.05 0.13 -0.04 3.06 3.26 1bjcA10 PHE 19 HD2 0.15 -0.01 -0.01 -0.04 7.28 7.36 1bjcA10 PHE 19 HE2 0.10 0.00 0.00 -0.04 7.38 7.44 1bjcA10 PHE 19 HZ 0.06 0.00 0.01 -0.04 7.32 7.36 1bjcA10 PHE 20 H -0.08 0.01 -1.17 -0.55 8.34 6.54 1bjcA10 PHE 20 HA -0.33 0.18 0.76 -0.75 4.62 4.49 1bjcA10 PHE 20 HB2 -1.04 0.13 -0.04 -0.04 3.15 2.15 1bjcA10 PHE 20 HB3 -0.47 -0.02 0.02 -0.04 3.06 2.55 1bjcA10 PHE 20 HD2 -0.10 0.01 -0.00 -0.04 7.28 7.14 1bjcA10 PHE 20 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 1bjcA10 PHE 20 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1bjcA10 ALA 21 H -0.09 0.32 -0.04 -0.55 8.40 8.04 1bjcA10 ALA 21 HA -0.11 0.07 1.11 -0.75 4.34 4.66 1bjcA10 ALA 21 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 1bjcA10 GLU 22 H -0.09 0.67 0.25 -0.55 8.60 8.88 1bjcA10 GLU 22 HA -0.07 -0.05 0.58 -0.75 4.29 4.00 1bjcA10 GLU 22 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 1bjcA10 GLU 22 HB3 -0.03 0.10 0.02 -0.04 1.99 2.03 1bjcA10 GLU 22 HG2 -0.03 -0.15 -0.08 -0.04 2.34 2.05 1bjcA10 GLU 22 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1bjcA10 ASP 23 H -0.20 -0.32 -0.85 -0.55 8.40 6.49 1bjcA10 ASP 23 HA -0.17 0.23 0.65 -0.75 4.63 4.58 1bjcA10 ASP 23 HB2 -0.47 0.08 -0.13 -0.04 2.71 2.15 1bjcA10 ASP 23 HB3 -0.35 0.01 0.02 -0.04 2.70 2.35 1bjcA10 VAL 24 H -0.29 -0.38 -0.43 -0.55 8.24 6.60 1bjcA10 VAL 24 HA -0.25 0.21 0.81 -0.75 4.13 4.15 1bjcA10 VAL 24 HB -0.53 0.16 0.19 -0.04 2.12 1.89 1bjcA10 VAL 24 HG13 -0.36 -0.01 0.01 -0.04 0.97 0.57 1bjcA10 VAL 24 HG23 -1.13 -0.04 -0.12 -0.04 0.95 -0.39 1bjcA10 GLY 25 H -0.19 -0.08 0.19 -0.55 8.43 7.80 1bjcA10 GLY 25 HA2 -0.07 0.10 0.47 -0.51 4.01 4.00 1bjcA10 GLY 25 HA3 -0.07 -0.14 0.57 -0.51 4.01 3.87 1bjcA10 SER 26 H -0.05 0.04 0.21 -0.55 8.46 8.11 1bjcA10 SER 26 HA -0.03 0.11 0.41 -0.75 4.49 4.22 1bjcA10 SER 26 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 1bjcA10 SER 26 HB3 -0.02 0.00 0.06 -0.04 3.93 3.92 1bjcA10 ASN 27 H -0.07 0.41 -0.15 -0.55 8.53 8.17 1bjcA10 ASN 27 HA -0.07 -0.04 -0.07 -0.75 4.76 3.82 1bjcA10 ASN 27 HB2 -0.06 0.18 -0.47 -0.04 2.88 2.49 1bjcA10 ASN 27 HB3 -0.05 -0.01 -0.02 -0.04 2.79 2.67 1bjcA10 ASN 27 HD21 -0.12 0.33 -0.36 -0.04 7.03 6.84 1bjcA10 ASN 27 HD22 -0.08 -0.02 -0.13 -0.04 7.74 7.46 1bjcA10 LYS 28 H -0.03 -0.08 -0.90 -0.55 8.42 6.85 1bjcA10 LYS 28 HA -0.02 0.18 0.31 -0.75 4.32 4.03 1bjcA10 LYS 28 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.74 1bjcA10 LYS 28 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1bjcA10 LYS 28 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.42 1bjcA10 LYS 28 HG3 -0.02 0.01 -0.11 -0.04 1.46 1.29 1bjcA10 LYS 28 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1bjcA10 LYS 28 HD3 -0.02 0.03 0.00 -0.04 1.68 1.66 1bjcA10 LYS 28 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1bjcA10 LYS 28 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88