============================================================================= 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 12.419 15.718 -0.401 -99.200 -91.000 HIS 6 0.900 4.123 18.419 -1.417 -99.200 -91.000 TYR 10 0.840 2.542 10.030 -9.795 -99.200 -91.000 HIS 13 0.900 -7.919 6.405 -6.706 -99.200 -91.000 HIS 14 0.900 -6.304 1.228 -11.097 -99.200 -91.000 PHE 16 1.000 -1.735 2.638 -6.131 -99.200 -91.000 PHE 19 1.000 6.125 6.361 -11.833 -99.200 -91.000 PHE 20 1.000 8.335 1.604 -4.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjcA15 ASP 1 HA 0.04 0.06 0.15 -0.75 4.63 4.12 1bjcA15 ASP 1 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 1bjcA15 ASP 1 HB3 0.03 0.09 0.06 -0.04 2.70 2.85 1bjcA15 ALA 2 H 0.02 0.20 -0.02 -0.55 8.40 8.05 1bjcA15 ALA 2 HA -0.56 -0.15 0.57 -0.75 4.34 3.44 1bjcA15 ALA 2 HB3 -0.33 0.08 0.08 -0.04 1.41 1.19 1bjcA15 GLU 3 H 0.37 0.16 0.06 -0.55 8.60 8.65 1bjcA15 GLU 3 HA -0.00 0.23 0.56 -0.75 4.29 4.32 1bjcA15 GLU 3 HB2 0.07 -0.02 0.10 -0.04 2.09 2.20 1bjcA15 GLU 3 HB3 0.10 0.01 0.07 -0.04 1.99 2.13 1bjcA15 GLU 3 HG2 0.12 0.06 0.12 -0.04 2.34 2.60 1bjcA15 GLU 3 HG3 0.08 0.02 0.06 -0.04 2.34 2.45 1bjcA15 PHE 4 H -0.66 0.17 -0.96 -0.55 8.34 6.33 1bjcA15 PHE 4 HA -0.02 0.02 0.23 -0.75 4.62 4.10 1bjcA15 PHE 4 HB2 0.02 0.14 -0.10 -0.04 3.15 3.17 1bjcA15 PHE 4 HB3 0.00 0.02 0.16 -0.04 3.06 3.20 1bjcA15 PHE 4 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 1bjcA15 PHE 4 HE2 0.01 -0.01 0.03 -0.04 7.38 7.37 1bjcA15 PHE 4 HZ 0.01 -0.00 0.03 -0.04 7.32 7.32 1bjcA15 ARG 5 H 0.09 -0.25 -0.36 -0.55 8.46 7.38 1bjcA15 ARG 5 HA 0.08 0.19 0.48 -0.75 4.34 4.33 1bjcA15 ARG 5 HB2 0.07 0.00 0.14 -0.04 1.90 2.07 1bjcA15 ARG 5 HB3 0.10 0.18 -0.13 -0.04 1.80 1.91 1bjcA15 ARG 5 HG2 0.08 0.12 -0.08 -0.04 1.67 1.75 1bjcA15 ARG 5 HG3 0.20 -0.30 -0.30 -0.04 1.67 1.23 1bjcA15 ARG 5 HD2 -0.00 -0.06 -0.22 -0.04 3.22 2.89 1bjcA15 ARG 5 HD3 0.02 0.05 -0.00 -0.04 3.22 3.24 1bjcA15 HIS 6 H -0.02 -0.07 -0.04 -0.55 8.41 7.73 1bjcA15 HIS 6 HA -0.03 0.16 0.34 -0.75 4.63 4.35 1bjcA15 HIS 6 HB2 -0.04 0.08 0.00 -0.04 3.26 3.26 1bjcA15 HIS 6 HB3 -0.03 0.24 -0.10 -0.04 3.20 3.27 1bjcA15 HIS 6 HD2 -0.06 -0.05 -0.18 -0.04 6.97 6.64 1bjcA15 HIS 6 HE1 -0.06 0.33 -0.22 -0.04 7.75 7.76 1bjcA15 ASP 7 H -0.99 -0.15 0.07 -0.55 8.40 6.79 1bjcA15 ASP 7 HA -0.64 -0.09 0.44 -0.75 4.63 3.58 1bjcA15 ASP 7 HB2 -0.19 0.22 -0.08 -0.04 2.71 2.62 1bjcA15 ASP 7 HB3 -0.23 0.09 0.12 -0.04 2.70 2.64 1bjcA15 SER 8 H -0.94 -0.03 -0.04 -0.55 8.46 6.91 1bjcA15 SER 8 HA -0.09 0.11 0.32 -0.75 4.49 4.08 1bjcA15 SER 8 HB2 0.26 -0.07 0.04 -0.04 3.95 4.14 1bjcA15 SER 8 HB3 0.08 0.17 0.19 -0.04 3.93 4.33 1bjcA15 GLY 9 H -0.15 0.46 0.11 -0.55 8.43 8.31 1bjcA15 GLY 9 HA2 -0.12 -0.04 0.29 -0.51 4.01 3.62 1bjcA15 GLY 9 HA3 -0.29 0.04 0.31 -0.51 4.01 3.57 1bjcA15 TYR 10 H -0.01 0.01 -0.19 -0.55 8.29 7.55 1bjcA15 TYR 10 HA -0.03 0.01 0.23 -0.75 4.56 4.01 1bjcA15 TYR 10 HB2 -0.05 -0.11 0.09 -0.04 3.06 2.95 1bjcA15 TYR 10 HB3 -0.06 -0.00 -0.06 -0.04 2.98 2.82 1bjcA15 TYR 10 HD2 -0.09 -0.17 -0.19 -0.04 7.15 6.66 1bjcA15 TYR 10 HE2 -0.26 -0.09 -0.02 -0.04 6.85 6.44 1bjcA15 GLU 11 H 0.27 0.10 -0.01 -0.55 8.60 8.42 1bjcA15 GLU 11 HA 0.06 0.08 0.61 -0.75 4.29 4.28 1bjcA15 GLU 11 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 1bjcA15 GLU 11 HB3 -0.01 0.21 -0.03 -0.04 1.99 2.12 1bjcA15 GLU 11 HG2 0.06 -0.07 -0.23 -0.04 2.34 2.05 1bjcA15 GLU 11 HG3 0.08 -0.00 0.10 -0.04 2.34 2.48 1bjcA15 VAL 12 H 0.39 0.24 0.10 -0.55 8.24 8.42 1bjcA15 VAL 12 HA 0.12 0.13 0.48 -0.75 4.13 4.10 1bjcA15 VAL 12 HB 0.29 -0.04 0.15 -0.04 2.12 2.48 1bjcA15 VAL 12 HG13 0.12 -0.01 0.01 -0.04 0.97 1.05 1bjcA15 VAL 12 HG23 -0.17 -0.00 0.03 -0.04 0.95 0.77 1bjcA15 HIS 13 H 0.21 0.04 -0.21 -0.55 8.41 7.90 1bjcA15 HIS 13 HA 0.13 0.01 0.25 -0.75 4.63 4.26 1bjcA15 HIS 13 HB2 0.08 0.07 -0.30 -0.04 3.26 3.07 1bjcA15 HIS 13 HB3 0.13 0.12 0.13 -0.04 3.20 3.54 1bjcA15 HIS 13 HD2 0.01 0.02 0.00 -0.04 6.97 6.96 1bjcA15 HIS 13 HE1 0.08 -0.01 0.04 -0.04 7.75 7.81 1bjcA15 HIS 14 H 0.44 0.07 -0.48 -0.55 8.41 7.89 1bjcA15 HIS 14 HA 0.07 0.03 0.49 -0.75 4.63 4.46 1bjcA15 HIS 14 HB2 0.14 0.17 -0.37 -0.04 3.26 3.17 1bjcA15 HIS 14 HB3 0.06 -0.01 -0.13 -0.04 3.20 3.07 1bjcA15 HIS 14 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1bjcA15 HIS 14 HE1 0.07 0.01 0.06 -0.04 7.75 7.85 1bjcA15 GLN 15 H -0.54 0.24 0.14 -0.55 8.47 7.76 1bjcA15 GLN 15 HA -0.29 0.01 0.37 -0.75 4.36 3.71 1bjcA15 GLN 15 HB2 0.06 0.22 -0.12 -0.04 2.15 2.27 1bjcA15 GLN 15 HB3 0.02 -0.05 0.20 -0.04 2.02 2.16 1bjcA15 GLN 15 HG2 -0.02 0.00 0.08 -0.04 2.40 2.41 1bjcA15 GLN 15 HG3 0.16 0.03 -0.14 -0.04 2.39 2.39 1bjcA15 GLN 15 HE21 0.01 -0.08 0.05 -0.04 6.97 6.91 1bjcA15 GLN 15 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 1bjcA15 PHE 16 H -0.95 0.09 -0.57 -0.55 8.34 6.36 1bjcA15 PHE 16 HA 0.19 0.16 0.42 -0.75 4.62 4.64 1bjcA15 PHE 16 HB2 0.02 0.11 -0.05 -0.04 3.15 3.19 1bjcA15 PHE 16 HB3 0.05 0.03 0.04 -0.04 3.06 3.14 1bjcA15 PHE 16 HD2 -0.01 -0.01 -0.17 -0.04 7.28 7.05 1bjcA15 PHE 16 HE2 -0.10 0.12 -0.25 -0.04 7.38 7.11 1bjcA15 PHE 16 HZ -0.12 0.08 -0.05 -0.04 7.32 7.18 1bjcA15 LEU 17 H -0.43 0.02 -0.30 -0.55 8.37 7.10 1bjcA15 LEU 17 HA 0.20 0.20 0.41 -0.75 4.35 4.41 1bjcA15 LEU 17 HB2 -0.16 -0.08 0.03 -0.04 1.64 1.39 1bjcA15 LEU 17 HB3 0.02 0.08 -0.03 -0.04 1.64 1.68 1bjcA15 LEU 17 HG 0.15 -0.05 -0.05 -0.04 1.64 1.65 1bjcA15 LEU 17 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.76 1bjcA15 LEU 17 HD23 0.08 0.04 -0.02 -0.04 0.89 0.95 1bjcA15 VAL 18 H -0.02 0.05 -0.38 -0.55 8.24 7.34 1bjcA15 VAL 18 HA 0.03 0.02 0.55 -0.75 4.13 3.98 1bjcA15 VAL 18 HB 0.06 0.24 0.20 -0.04 2.12 2.58 1bjcA15 VAL 18 HG13 0.02 0.02 0.01 -0.04 0.97 0.98 1bjcA15 VAL 18 HG23 -0.04 -0.02 0.07 -0.04 0.95 0.91 1bjcA15 PHE 19 H 0.25 0.52 -0.08 -0.55 8.34 8.48 1bjcA15 PHE 19 HA 0.07 0.03 0.37 -0.75 4.62 4.34 1bjcA15 PHE 19 HB2 0.15 0.02 0.12 -0.04 3.15 3.39 1bjcA15 PHE 19 HB3 0.23 0.12 0.05 -0.04 3.06 3.42 1bjcA15 PHE 19 HD2 0.15 0.01 -0.07 -0.04 7.28 7.32 1bjcA15 PHE 19 HE2 0.10 -0.00 -0.01 -0.04 7.38 7.43 1bjcA15 PHE 19 HZ 0.08 -0.00 0.00 -0.04 7.32 7.36 1bjcA15 PHE 20 H 0.31 0.02 -0.96 -0.55 8.34 7.16 1bjcA15 PHE 20 HA 0.07 0.15 0.58 -0.75 4.62 4.66 1bjcA15 PHE 20 HB2 0.15 0.06 0.04 -0.04 3.15 3.36 1bjcA15 PHE 20 HB3 0.09 0.02 0.07 -0.04 3.06 3.20 1bjcA15 PHE 20 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 1bjcA15 PHE 20 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1bjcA15 PHE 20 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1bjcA15 ALA 21 H 0.07 0.09 -0.26 -0.55 8.40 7.75 1bjcA15 ALA 21 HA -0.15 0.20 0.89 -0.75 4.34 4.53 1bjcA15 ALA 21 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 1bjcA15 GLU 22 H -0.02 0.12 0.32 -0.55 8.60 8.47 1bjcA15 GLU 22 HA -0.05 0.04 0.42 -0.75 4.29 3.94 1bjcA15 GLU 22 HB2 -0.01 -0.10 0.22 -0.04 2.09 2.16 1bjcA15 GLU 22 HB3 -0.03 0.06 0.00 -0.04 1.99 1.98 1bjcA15 GLU 22 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.30 1bjcA15 GLU 22 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.36 1bjcA15 ASP 23 H -0.13 0.34 -0.41 -0.55 8.40 7.65 1bjcA15 ASP 23 HA -0.18 0.12 0.61 -0.75 4.63 4.43 1bjcA15 ASP 23 HB2 -0.42 -0.13 0.06 -0.04 2.71 2.18 1bjcA15 ASP 23 HB3 -0.71 0.27 0.10 -0.04 2.70 2.32 1bjcA15 VAL 24 H -0.16 0.37 -0.47 -0.55 8.24 7.42 1bjcA15 VAL 24 HA -0.15 0.13 0.74 -0.75 4.13 4.09 1bjcA15 VAL 24 HB -0.35 0.21 -0.09 -0.04 2.12 1.84 1bjcA15 VAL 24 HG13 -0.26 -0.08 -0.05 -0.04 0.97 0.55 1bjcA15 VAL 24 HG23 -0.27 -0.01 -0.31 -0.04 0.95 0.32 1bjcA15 GLY 25 H -0.13 0.60 0.15 -0.55 8.43 8.49 1bjcA15 GLY 25 HA2 -0.08 0.04 0.40 -0.51 4.01 3.86 1bjcA15 GLY 25 HA3 -0.07 0.01 0.45 -0.51 4.01 3.89 1bjcA15 SER 26 H -0.08 0.24 0.44 -0.55 8.46 8.52 1bjcA15 SER 26 HA -0.08 0.14 0.54 -0.75 4.49 4.33 1bjcA15 SER 26 HB2 -0.03 0.02 0.12 -0.04 3.95 4.01 1bjcA15 SER 26 HB3 -0.04 0.03 -0.13 -0.04 3.93 3.75 1bjcA15 ASN 27 H -0.09 0.39 0.25 -0.55 8.53 8.54 1bjcA15 ASN 27 HA -0.04 0.03 0.44 -0.75 4.76 4.44 1bjcA15 ASN 27 HB2 -0.06 0.04 0.22 -0.04 2.88 3.05 1bjcA15 ASN 27 HB3 -0.07 -0.00 0.09 -0.04 2.79 2.77 1bjcA15 ASN 27 HD21 -0.02 0.01 -0.25 -0.04 7.03 6.72 1bjcA15 ASN 27 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1bjcA15 LYS 28 H -0.12 -0.01 -0.43 -0.55 8.42 7.30 1bjcA15 LYS 28 HA -0.01 0.08 0.18 -0.75 4.32 3.82 1bjcA15 LYS 28 HB2 0.02 0.00 0.01 -0.04 1.87 1.86 1bjcA15 LYS 28 HB3 -0.24 0.03 -0.01 -0.04 1.79 1.53 1bjcA15 LYS 28 HG2 -0.17 -0.13 -0.25 -0.04 1.46 0.87 1bjcA15 LYS 28 HG3 -0.08 0.02 -0.08 -0.04 1.46 1.27 1bjcA15 LYS 28 HD2 -0.44 -0.05 -0.03 -0.04 1.69 1.13 1bjcA15 LYS 28 HD3 -1.13 0.09 -0.01 -0.04 1.68 0.59 1bjcA15 LYS 28 HE2 -0.38 0.06 0.04 -0.04 2.99 2.66 1bjcA15 LYS 28 HE3 -0.29 -0.16 -0.39 -0.04 2.99 2.10