============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 -22.394 14.147 23.317 -99.200 -91.000 HIS 5 0.900 -16.834 9.685 31.817 -99.200 -91.000 HIS 10 0.900 -9.709 7.267 20.964 -99.200 -91.000 TYR 16 0.840 4.080 5.784 22.914 -99.200 -91.000 PHE 24 1.000 1.472 3.059 29.235 -99.200 -91.000 PHE 25 1.000 4.035 -1.095 29.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pidB1 PHE 1 HA -0.01 -0.09 0.22 -0.75 4.62 3.99 1pidB1 PHE 1 HB2 -0.00 -0.03 0.05 -0.04 3.15 3.13 1pidB1 PHE 1 HB3 -0.00 -0.04 0.05 -0.04 3.06 3.03 1pidB1 PHE 1 HD2 0.00 0.02 -0.20 -0.04 7.28 7.07 1pidB1 PHE 1 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1pidB1 PHE 1 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 1pidB1 VAL 2 H -0.20 0.04 0.09 -0.55 8.24 7.63 1pidB1 VAL 2 HA 0.02 0.07 0.46 -0.75 4.13 3.93 1pidB1 VAL 2 HB -0.03 0.03 0.09 -0.04 2.12 2.16 1pidB1 VAL 2 HG13 -0.08 -0.00 0.07 -0.04 0.97 0.92 1pidB1 VAL 2 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 1pidB1 ASN 3 H 0.05 0.32 0.30 -0.55 8.53 8.67 1pidB1 ASN 3 HA 0.10 0.08 0.44 -0.75 4.76 4.63 1pidB1 ASN 3 HB2 0.20 -0.12 0.20 -0.04 2.88 3.11 1pidB1 ASN 3 HB3 0.28 0.20 -0.15 -0.04 2.79 3.08 1pidB1 ASN 3 HD21 0.08 -0.01 0.01 -0.04 7.03 7.06 1pidB1 ASN 3 HD22 0.15 0.31 -0.04 -0.04 7.74 8.12 1pidB1 GLN 4 H -0.02 0.13 0.14 -0.55 8.47 8.17 1pidB1 GLN 4 HA -0.06 0.26 0.91 -0.75 4.36 4.71 1pidB1 GLN 4 HB2 -0.21 -0.02 0.08 -0.04 2.15 1.97 1pidB1 GLN 4 HB3 -0.17 0.02 0.15 -0.04 2.02 1.97 1pidB1 GLN 4 HG2 -0.04 -0.04 -0.20 -0.04 2.40 2.08 1pidB1 GLN 4 HG3 -0.06 0.01 -0.01 -0.04 2.39 2.28 1pidB1 GLN 4 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 1pidB1 GLN 4 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.54 1pidB1 HIS 5 H 0.06 0.07 -0.07 -0.55 8.41 7.92 1pidB1 HIS 5 HA 0.01 0.13 0.73 -0.75 4.63 4.74 1pidB1 HIS 5 HB2 0.01 0.01 0.07 -0.04 3.26 3.31 1pidB1 HIS 5 HB3 0.01 0.02 -0.03 -0.04 3.20 3.15 1pidB1 HIS 5 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 1pidB1 HIS 5 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 1pidB1 LEU 6 H 0.07 0.23 0.13 -0.55 8.37 8.25 1pidB1 LEU 6 HA 0.06 0.12 0.80 -0.75 4.35 4.57 1pidB1 LEU 6 HB2 0.01 0.08 -0.11 -0.04 1.64 1.58 1pidB1 LEU 6 HB3 0.02 0.01 0.14 -0.04 1.64 1.77 1pidB1 LEU 6 HG 0.04 -0.10 -0.26 -0.04 1.64 1.28 1pidB1 LEU 6 HD13 0.05 0.03 -0.13 -0.04 0.93 0.83 1pidB1 LEU 6 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1pidB1 CYS 7 H 0.10 0.23 0.10 -0.55 8.50 8.39 1pidB1 CYS 7 HA 0.05 0.25 1.00 -0.75 4.58 5.13 1pidB1 CYS 7 HB2 0.08 0.02 -0.06 -0.04 2.97 2.97 1pidB1 CYS 7 HB3 0.04 -0.04 0.05 -0.04 2.97 2.98 1pidB1 GLY 8 H 0.03 0.21 0.16 -0.55 8.43 8.27 1pidB1 GLY 8 HA2 -0.01 0.12 0.36 -0.51 4.01 3.98 1pidB1 GLY 8 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 1pidB1 SER 9 H -0.15 0.20 0.22 -0.55 8.46 8.18 1pidB1 SER 9 HA -0.08 0.07 0.45 -0.75 4.49 4.17 1pidB1 SER 9 HB2 -0.14 0.05 0.12 -0.04 3.95 3.94 1pidB1 SER 9 HB3 -0.12 0.03 0.15 -0.04 3.93 3.95 1pidB1 HIS 10 H -0.36 0.29 -0.10 -0.55 8.41 7.70 1pidB1 HIS 10 HA 0.00 0.08 0.50 -0.75 4.63 4.46 1pidB1 HIS 10 HB2 0.01 0.06 0.03 -0.04 3.26 3.31 1pidB1 HIS 10 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 1pidB1 HIS 10 HD2 0.01 0.08 0.08 -0.04 6.97 7.10 1pidB1 HIS 10 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1pidB1 LEU 11 H 0.05 0.31 -0.57 -0.55 8.37 7.61 1pidB1 LEU 11 HA 0.02 0.07 0.34 -0.75 4.35 4.02 1pidB1 LEU 11 HB2 0.03 -0.04 -0.33 -0.04 1.64 1.25 1pidB1 LEU 11 HB3 -0.00 0.20 -0.05 -0.04 1.64 1.74 1pidB1 LEU 11 HG -0.05 -0.01 -0.21 -0.04 1.64 1.33 1pidB1 LEU 11 HD13 -0.02 0.01 0.00 -0.04 0.93 0.87 1pidB1 LEU 11 HD23 0.01 0.04 0.03 -0.04 0.89 0.92 1pidB1 VAL 12 H -0.02 0.34 -0.19 -0.55 8.24 7.81 1pidB1 VAL 12 HA -0.14 0.04 0.33 -0.75 4.13 3.61 1pidB1 VAL 12 HB -0.00 0.08 0.10 -0.04 2.12 2.26 1pidB1 VAL 12 HG13 0.16 -0.00 -0.07 -0.04 0.97 1.02 1pidB1 VAL 12 HG23 0.03 0.04 -0.02 -0.04 0.95 0.95 1pidB1 GLU 13 H -0.00 0.50 -0.19 -0.55 8.60 8.36 1pidB1 GLU 13 HA 0.03 0.02 0.43 -0.75 4.29 4.01 1pidB1 GLU 13 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 1pidB1 GLU 13 HB3 0.05 0.05 0.19 -0.04 1.99 2.24 1pidB1 GLU 13 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 1pidB1 GLU 13 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1pidB1 ALA 14 H 0.03 0.52 -0.19 -0.55 8.40 8.21 1pidB1 ALA 14 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1pidB1 ALA 14 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1pidB1 LEU 15 H -0.08 0.56 -0.11 -0.55 8.37 8.19 1pidB1 LEU 15 HA -0.10 -0.00 0.41 -0.75 4.35 3.90 1pidB1 LEU 15 HB2 -0.28 0.16 0.13 -0.04 1.64 1.61 1pidB1 LEU 15 HB3 -0.61 0.04 0.06 -0.04 1.64 1.08 1pidB1 LEU 15 HG -0.67 -0.01 -0.07 -0.04 1.64 0.84 1pidB1 LEU 15 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 1pidB1 LEU 15 HD23 -0.65 -0.01 -0.05 -0.04 0.89 0.15 1pidB1 TYR 16 H 0.11 0.68 -0.14 -0.55 8.29 8.39 1pidB1 TYR 16 HA 0.18 -0.02 0.38 -0.75 4.56 4.35 1pidB1 TYR 16 HB2 0.11 0.07 0.12 -0.04 3.06 3.32 1pidB1 TYR 16 HB3 0.05 0.11 0.14 -0.04 2.98 3.23 1pidB1 TYR 16 HD2 0.13 0.00 -0.09 -0.04 7.15 7.15 1pidB1 TYR 16 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1pidB1 LEU 17 H 0.14 0.48 -0.11 -0.55 8.37 8.33 1pidB1 LEU 17 HA 0.04 0.03 0.45 -0.75 4.35 4.11 1pidB1 LEU 17 HB2 0.05 0.05 0.07 -0.04 1.64 1.76 1pidB1 LEU 17 HB3 0.05 -0.04 0.08 -0.04 1.64 1.68 1pidB1 LEU 17 HG 0.11 -0.00 0.01 -0.04 1.64 1.72 1pidB1 LEU 17 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1pidB1 LEU 17 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 1pidB1 VAL 18 H 0.01 0.59 0.00 -0.55 8.24 8.30 1pidB1 VAL 18 HA -0.01 0.06 0.48 -0.75 4.13 3.92 1pidB1 VAL 18 HB -0.01 -0.05 0.07 -0.04 2.12 2.10 1pidB1 VAL 18 HG13 -0.00 0.08 0.04 -0.04 0.97 1.05 1pidB1 VAL 18 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 1pidB1 CYS 19 H -0.01 0.59 -0.07 -0.55 8.50 8.47 1pidB1 CYS 19 HA -0.01 0.04 0.49 -0.75 4.58 4.34 1pidB1 CYS 19 HB2 0.06 0.06 -0.03 -0.04 2.97 3.02 1pidB1 CYS 19 HB3 0.02 0.05 -0.04 -0.04 2.97 2.95 1pidB1 GLY 20 H -0.10 0.37 -0.28 -0.55 8.43 7.88 1pidB1 GLY 20 HA2 -0.17 0.09 0.33 -0.51 4.01 3.75 1pidB1 GLY 20 HA3 -0.08 -0.03 0.34 -0.51 4.01 3.73 1pidB1 GLU 21 H -0.07 0.12 0.21 -0.55 8.60 8.31 1pidB1 GLU 21 HA -0.10 0.06 0.37 -0.75 4.29 3.86 1pidB1 GLU 21 HB2 -0.05 0.00 0.12 -0.04 2.09 2.13 1pidB1 GLU 21 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.00 1pidB1 GLU 21 HG2 -0.04 -0.01 0.09 -0.04 2.34 2.34 1pidB1 GLU 21 HG3 -0.04 0.06 -0.03 -0.04 2.34 2.29 1pidB1 ARG 22 H -0.06 0.35 -0.13 -0.55 8.46 8.06 1pidB1 ARG 22 HA -0.05 -0.05 0.37 -0.75 4.34 3.85 1pidB1 ARG 22 HB2 -0.03 0.13 -0.00 -0.04 1.90 1.95 1pidB1 ARG 22 HB3 -0.03 -0.09 0.05 -0.04 1.80 1.68 1pidB1 ARG 22 HG2 -0.03 0.00 0.10 -0.04 1.67 1.69 1pidB1 ARG 22 HG3 -0.03 0.45 0.21 -0.04 1.67 2.25 1pidB1 ARG 22 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1pidB1 ARG 22 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 1pidB1 GLY 23 H -0.11 0.25 -0.39 -0.55 8.43 7.64 1pidB1 GLY 23 HA2 -0.25 0.02 0.23 -0.51 4.01 3.49 1pidB1 GLY 23 HA3 -0.29 0.09 0.46 -0.51 4.01 3.76 1pidB1 PHE 24 H -0.94 0.00 0.12 -0.55 8.34 6.97 1pidB1 PHE 24 HA -0.08 0.25 0.70 -0.75 4.62 4.74 1pidB1 PHE 24 HB2 -0.00 -0.02 0.13 -0.04 3.15 3.22 1pidB1 PHE 24 HB3 -0.06 0.09 -0.16 -0.04 3.06 2.89 1pidB1 PHE 24 HD2 0.03 0.04 -0.20 -0.04 7.28 7.10 1pidB1 PHE 24 HE2 0.23 -0.00 -0.08 -0.04 7.38 7.49 1pidB1 PHE 24 HZ 0.24 -0.03 -0.05 -0.04 7.32 7.45 1pidB1 PHE 25 H -0.67 0.17 0.03 -0.55 8.34 7.31 1pidB1 PHE 25 HA -0.02 0.22 0.49 -0.75 4.62 4.56 1pidB1 PHE 25 HB2 -0.06 0.02 0.06 -0.04 3.15 3.13 1pidB1 PHE 25 HB3 -0.04 0.10 -0.09 -0.04 3.06 3.00 1pidB1 PHE 25 HD2 -0.23 0.04 -0.06 -0.04 7.28 6.99 1pidB1 PHE 25 HE2 -0.21 0.02 -0.02 -0.04 7.38 7.13 1pidB1 PHE 25 HZ -0.14 0.02 -0.01 -0.04 7.32 7.15