============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 -3.405 6.037 -0.092 -99.200 -91.000 HIS 5 0.900 -9.777 -0.730 15.263 -99.200 -91.000 HIS 10 0.900 0.499 6.251 18.198 -99.200 -91.000 TYR 16 0.840 -4.124 9.057 29.912 -99.200 -91.000 PHE 24 1.000 -9.039 11.581 24.369 -99.200 -91.000 PHE 25 1.000 -16.749 15.358 24.121 -99.200 -91.000 TYR 26 0.840 -10.733 8.756 17.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjzD1 PHE 1 HA 0.01 -0.08 0.21 -0.75 4.62 4.00 2vjzD1 PHE 1 HB2 0.01 -0.02 -0.00 -0.04 3.15 3.09 2vjzD1 PHE 1 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.99 2vjzD1 PHE 1 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 2vjzD1 PHE 1 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2vjzD1 PHE 1 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2vjzD1 VAL 2 H 0.12 0.13 0.10 -0.55 8.24 8.04 2vjzD1 VAL 2 HA 0.06 0.21 0.91 -0.75 4.13 4.55 2vjzD1 VAL 2 HB 0.02 -0.02 0.02 -0.04 2.12 2.11 2vjzD1 VAL 2 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2vjzD1 VAL 2 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 2vjzD1 ASN 3 H 0.05 0.19 0.14 -0.55 8.53 8.36 2vjzD1 ASN 3 HA 0.06 0.07 0.51 -0.75 4.76 4.65 2vjzD1 ASN 3 HB2 0.05 0.14 0.17 -0.04 2.88 3.20 2vjzD1 ASN 3 HB3 0.05 -0.05 0.18 -0.04 2.79 2.94 2vjzD1 ASN 3 HD21 0.06 0.04 0.04 -0.04 7.03 7.13 2vjzD1 ASN 3 HD22 0.05 0.10 0.06 -0.04 7.74 7.91 2vjzD1 GLN 4 H 0.08 0.20 0.26 -0.55 8.47 8.46 2vjzD1 GLN 4 HA 0.08 0.12 0.31 -0.75 4.36 4.12 2vjzD1 GLN 4 HB2 0.08 0.10 0.17 -0.04 2.15 2.46 2vjzD1 GLN 4 HB3 0.09 -0.02 0.14 -0.04 2.02 2.19 2vjzD1 GLN 4 HG2 0.12 -0.04 -0.07 -0.04 2.40 2.37 2vjzD1 GLN 4 HG3 0.10 0.00 0.09 -0.04 2.39 2.54 2vjzD1 GLN 4 HE21 0.05 0.06 0.03 -0.04 6.97 7.06 2vjzD1 GLN 4 HE22 0.09 -0.08 0.01 -0.04 7.69 7.67 2vjzD1 HIS 5 H 0.17 0.09 -0.09 -0.55 8.41 8.03 2vjzD1 HIS 5 HA 0.06 0.10 0.32 -0.75 4.63 4.36 2vjzD1 HIS 5 HB2 0.04 0.02 0.09 -0.04 3.26 3.38 2vjzD1 HIS 5 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 2vjzD1 HIS 5 HD2 0.02 0.00 -0.11 -0.04 6.97 6.84 2vjzD1 HIS 5 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 2vjzD1 LEU 6 H 0.08 0.08 -0.31 -0.55 8.37 7.67 2vjzD1 LEU 6 HA -0.07 0.10 0.50 -0.75 4.35 4.12 2vjzD1 LEU 6 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 2vjzD1 LEU 6 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2vjzD1 LEU 6 HG 0.08 -0.07 0.01 -0.04 1.64 1.61 2vjzD1 LEU 6 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2vjzD1 LEU 6 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 2vjzD1 CYS 7 H 0.03 0.51 -0.12 -0.55 8.50 8.38 2vjzD1 CYS 7 HA 0.04 0.04 0.37 -0.75 4.58 4.26 2vjzD1 CYS 7 HB2 0.04 0.03 0.02 -0.04 2.97 3.02 2vjzD1 CYS 7 HB3 0.07 0.04 0.12 -0.04 2.97 3.16 2vjzD1 GLY 8 H 0.04 0.66 -0.05 -0.55 8.43 8.54 2vjzD1 GLY 8 HA2 0.07 0.00 0.42 -0.51 4.01 3.99 2vjzD1 GLY 8 HA3 0.05 0.08 0.26 -0.51 4.01 3.88 2vjzD1 SER 9 H -0.15 0.44 -0.24 -0.55 8.46 7.96 2vjzD1 SER 9 HA -0.16 0.01 0.46 -0.75 4.49 4.05 2vjzD1 SER 9 HB2 -0.22 0.01 0.13 -0.04 3.95 3.84 2vjzD1 SER 9 HB3 -0.08 0.17 0.15 -0.04 3.93 4.13 2vjzD1 HIS 10 H 0.06 0.46 -0.19 -0.55 8.41 8.19 2vjzD1 HIS 10 HA -0.05 0.03 0.55 -0.75 4.63 4.41 2vjzD1 HIS 10 HB2 -0.03 -0.00 0.12 -0.04 3.26 3.31 2vjzD1 HIS 10 HB3 -0.03 0.17 0.23 -0.04 3.20 3.52 2vjzD1 HIS 10 HD2 -0.02 0.01 -0.13 -0.04 6.97 6.79 2vjzD1 HIS 10 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2vjzD1 LEU 11 H 0.01 0.58 -0.01 -0.55 8.37 8.40 2vjzD1 LEU 11 HA -0.08 -0.01 0.21 -0.75 4.35 3.72 2vjzD1 LEU 11 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 2vjzD1 LEU 11 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 2vjzD1 LEU 11 HG 0.11 0.18 0.01 -0.04 1.64 1.89 2vjzD1 LEU 11 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 2vjzD1 LEU 11 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 2vjzD1 VAL 12 H -0.21 0.54 -0.19 -0.55 8.24 7.84 2vjzD1 VAL 12 HA -0.23 0.02 0.38 -0.75 4.13 3.55 2vjzD1 VAL 12 HB 0.08 -0.03 0.02 -0.04 2.12 2.16 2vjzD1 VAL 12 HG13 -0.60 0.03 -0.02 -0.04 0.97 0.34 2vjzD1 VAL 12 HG23 -0.13 0.04 0.02 -0.04 0.95 0.84 2vjzD1 GLU 13 H -0.15 0.38 -0.23 -0.55 8.60 8.06 2vjzD1 GLU 13 HA -0.01 0.04 0.58 -0.75 4.29 4.15 2vjzD1 GLU 13 HB2 -0.19 0.15 0.18 -0.04 2.09 2.19 2vjzD1 GLU 13 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 2vjzD1 GLU 13 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 2vjzD1 GLU 13 HG3 -0.09 0.19 0.12 -0.04 2.34 2.53 2vjzD1 ALA 14 H -0.26 0.54 -0.06 -0.55 8.40 8.06 2vjzD1 ALA 14 HA -0.11 0.02 0.54 -0.75 4.34 4.03 2vjzD1 ALA 14 HB3 -0.20 0.03 0.08 -0.04 1.41 1.28 2vjzD1 LEU 15 H -0.26 0.70 -0.03 -0.55 8.37 8.23 2vjzD1 LEU 15 HA -0.27 -0.01 0.48 -0.75 4.35 3.79 2vjzD1 LEU 15 HB2 -0.84 0.09 0.15 -0.04 1.64 1.01 2vjzD1 LEU 15 HB3 -1.58 -0.02 -0.09 -0.04 1.64 -0.09 2vjzD1 LEU 15 HG -0.23 0.11 0.04 -0.04 1.64 1.52 2vjzD1 LEU 15 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2vjzD1 LEU 15 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.66 2vjzD1 TYR 16 H -0.08 0.49 -0.27 -0.55 8.29 7.88 2vjzD1 TYR 16 HA 0.17 0.01 0.46 -0.75 4.56 4.45 2vjzD1 TYR 16 HB2 0.15 -0.00 0.13 -0.04 3.06 3.30 2vjzD1 TYR 16 HB3 -0.01 0.17 0.21 -0.04 2.98 3.31 2vjzD1 TYR 16 HD2 0.06 0.03 -0.05 -0.04 7.15 7.15 2vjzD1 TYR 16 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 2vjzD1 LEU 17 H 0.03 0.44 -0.13 -0.55 8.37 8.17 2vjzD1 LEU 17 HA -0.23 0.02 0.53 -0.75 4.35 3.91 2vjzD1 LEU 17 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 2vjzD1 LEU 17 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.52 2vjzD1 LEU 17 HG 0.13 0.15 0.10 -0.04 1.64 1.99 2vjzD1 LEU 17 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2vjzD1 LEU 17 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 2vjzD1 VAL 18 H -0.10 0.59 -0.02 -0.55 8.24 8.16 2vjzD1 VAL 18 HA -0.06 0.00 0.39 -0.75 4.13 3.70 2vjzD1 VAL 18 HB -0.10 0.01 0.14 -0.04 2.12 2.13 2vjzD1 VAL 18 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2vjzD1 VAL 18 HG23 -0.06 0.01 0.03 -0.04 0.95 0.90 2vjzD1 CYS 19 H -0.11 0.69 -0.08 -0.55 8.50 8.45 2vjzD1 CYS 19 HA -0.02 0.03 0.37 -0.75 4.58 4.21 2vjzD1 CYS 19 HB2 0.10 0.08 -0.01 -0.04 2.97 3.10 2vjzD1 CYS 19 HB3 0.11 0.03 -0.02 -0.04 2.97 3.05 2vjzD1 GLY 20 H -0.18 0.38 -0.30 -0.55 8.43 7.80 2vjzD1 GLY 20 HA2 -0.25 0.11 0.33 -0.51 4.01 3.69 2vjzD1 GLY 20 HA3 -0.10 -0.04 0.47 -0.51 4.01 3.83 2vjzD1 GLU 21 H -0.03 0.12 0.23 -0.55 8.60 8.37 2vjzD1 GLU 21 HA 0.01 0.09 0.36 -0.75 4.29 3.99 2vjzD1 GLU 21 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2vjzD1 GLU 21 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 2vjzD1 GLU 21 HG2 -0.01 -0.01 0.13 -0.04 2.34 2.41 2vjzD1 GLU 21 HG3 0.00 0.05 -0.08 -0.04 2.34 2.28 2vjzD1 ARG 22 H 0.01 0.33 -0.14 -0.55 8.46 8.12 2vjzD1 ARG 22 HA 0.04 -0.04 0.48 -0.75 4.34 4.07 2vjzD1 ARG 22 HB2 0.05 0.23 0.14 -0.04 1.90 2.27 2vjzD1 ARG 22 HB3 0.06 -0.02 0.04 -0.04 1.80 1.83 2vjzD1 ARG 22 HG2 0.02 -0.08 0.07 -0.04 1.67 1.65 2vjzD1 ARG 22 HG3 0.01 -0.06 0.10 -0.04 1.67 1.68 2vjzD1 ARG 22 HD2 0.01 -0.06 0.05 -0.04 3.22 3.17 2vjzD1 ARG 22 HD3 0.02 0.11 0.09 -0.04 3.22 3.39 2vjzD1 GLY 23 H 0.09 0.32 -0.45 -0.55 8.43 7.84 2vjzD1 GLY 23 HA2 0.16 0.03 0.24 -0.51 4.01 3.93 2vjzD1 GLY 23 HA3 0.07 0.05 0.46 -0.51 4.01 4.08 2vjzD1 PHE 24 H -0.13 0.28 0.17 -0.55 8.34 8.10 2vjzD1 PHE 24 HA 0.20 0.09 0.47 -0.75 4.62 4.63 2vjzD1 PHE 24 HB2 0.14 0.02 0.04 -0.04 3.15 3.31 2vjzD1 PHE 24 HB3 0.08 0.16 -0.21 -0.04 3.06 3.06 2vjzD1 PHE 24 HD2 0.12 0.06 -0.45 -0.04 7.28 6.97 2vjzD1 PHE 24 HE2 0.08 -0.02 -0.13 -0.04 7.38 7.26 2vjzD1 PHE 24 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 2vjzD1 PHE 25 H 0.52 0.18 0.14 -0.55 8.34 8.63 2vjzD1 PHE 25 HA -0.01 0.14 0.83 -0.75 4.62 4.82 2vjzD1 PHE 25 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 2vjzD1 PHE 25 HB3 0.04 0.01 -0.05 -0.04 3.06 3.03 2vjzD1 PHE 25 HD2 0.02 -0.06 -0.15 -0.04 7.28 7.05 2vjzD1 PHE 25 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 2vjzD1 PHE 25 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.25 2vjzD1 TYR 26 H 0.15 0.25 0.12 -0.55 8.29 8.27 2vjzD1 TYR 26 HA 0.19 0.16 0.72 -0.75 4.56 4.87 2vjzD1 TYR 26 HB2 0.41 0.05 -0.19 -0.04 3.06 3.29 2vjzD1 TYR 26 HB3 0.16 -0.01 -0.01 -0.04 2.98 3.08 2vjzD1 TYR 26 HD2 0.11 0.02 -0.25 -0.04 7.15 6.98 2vjzD1 TYR 26 HE2 0.06 -0.05 -0.14 -0.04 6.85 6.68 2vjzD1 THR 27 H -0.49 0.26 0.09 -0.55 8.28 7.59 2vjzD1 THR 27 HA 0.06 0.16 0.70 -0.75 4.39 4.55 2vjzD1 THR 27 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 2vjzD1 THR 27 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 2vjzD1 PRO 28 HA 0.02 0.13 0.29 -0.51 4.44 4.37 2vjzD1 PRO 28 HB2 0.10 0.03 0.06 -0.04 2.28 2.43 2vjzD1 PRO 28 HB3 0.19 0.01 0.03 -0.04 2.02 2.21 2vjzD1 PRO 28 HG2 0.13 0.05 0.04 -0.04 2.03 2.21 2vjzD1 PRO 28 HG3 0.26 0.05 -0.00 -0.04 2.03 2.30 2vjzD1 PRO 28 HD2 0.07 0.12 0.11 -0.04 3.68 3.94 2vjzD1 PRO 28 HD3 0.16 0.18 0.14 -0.04 3.65 4.08