============================================================================= 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 28.595 32.994 30.261 -99.200 -91.000 HIS 5 0.900 27.179 46.233 37.160 -99.200 -91.000 HIS 10 0.900 31.508 43.561 26.680 -99.200 -91.000 TYR 16 0.840 25.448 33.116 19.584 -99.200 -91.000 PHE 24 1.000 19.770 37.031 21.440 -99.200 -91.000 PHE 25 1.000 12.145 39.198 24.303 -99.200 -91.000 TYR 26 0.840 20.251 44.543 23.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aphB1 PHE 1 HA -0.01 -0.01 0.10 -0.75 4.62 3.95 1aphB1 PHE 1 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.13 1aphB1 PHE 1 HB3 -0.02 0.00 0.03 -0.04 3.06 3.03 1aphB1 PHE 1 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 1aphB1 PHE 1 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.25 1aphB1 PHE 1 HZ -0.04 0.03 -0.06 -0.04 7.32 7.21 1aphB1 VAL 2 H -0.48 0.29 0.09 -0.55 8.24 7.59 1aphB1 VAL 2 HA -0.37 0.10 0.63 -0.75 4.13 3.73 1aphB1 VAL 2 HB -0.28 -0.01 0.09 -0.04 2.12 1.88 1aphB1 VAL 2 HG13 -0.80 0.01 -0.01 -0.04 0.97 0.13 1aphB1 VAL 2 HG23 -0.24 0.02 -0.00 -0.04 0.95 0.69 1aphB1 ASN 3 H -0.13 0.13 -0.14 -0.55 8.53 7.84 1aphB1 ASN 3 HA -0.10 0.23 0.86 -0.75 4.76 5.00 1aphB1 ASN 3 HB2 -0.06 0.00 0.14 -0.04 2.88 2.92 1aphB1 ASN 3 HB3 -0.06 0.01 0.11 -0.04 2.79 2.81 1aphB1 ASN 3 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.87 1aphB1 ASN 3 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.63 1aphB1 GLN 4 H -0.08 0.52 -0.10 -0.55 8.47 8.26 1aphB1 GLN 4 HA -0.06 0.09 0.45 -0.75 4.36 4.09 1aphB1 GLN 4 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 1aphB1 GLN 4 HB3 0.01 0.07 -0.29 -0.04 2.02 1.78 1aphB1 GLN 4 HG2 0.02 0.03 -0.35 -0.04 2.40 2.06 1aphB1 GLN 4 HG3 0.07 0.21 -0.22 -0.04 2.39 2.41 1aphB1 GLN 4 HE21 0.08 -0.05 -0.02 -0.04 6.97 6.94 1aphB1 GLN 4 HE22 0.11 0.08 0.01 -0.04 7.69 7.85 1aphB1 HIS 5 H 0.10 0.16 0.08 -0.55 8.41 8.20 1aphB1 HIS 5 HA 0.00 0.12 0.60 -0.75 4.63 4.60 1aphB1 HIS 5 HB2 0.01 -0.01 0.16 -0.04 3.26 3.38 1aphB1 HIS 5 HB3 0.01 -0.01 -0.02 -0.04 3.20 3.14 1aphB1 HIS 5 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1aphB1 HIS 5 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 1aphB1 LEU 6 H 0.04 0.27 0.11 -0.55 8.37 8.24 1aphB1 LEU 6 HA 0.11 0.12 0.66 -0.75 4.35 4.48 1aphB1 LEU 6 HB2 0.01 0.04 0.13 -0.04 1.64 1.77 1aphB1 LEU 6 HB3 0.04 -0.07 -0.13 -0.04 1.64 1.44 1aphB1 LEU 6 HG 0.01 -0.03 -0.49 -0.04 1.64 1.09 1aphB1 LEU 6 HD13 -0.05 0.03 0.04 -0.04 0.93 0.91 1aphB1 LEU 6 HD23 0.10 0.07 -0.08 -0.04 0.89 0.93 1aphB1 CYS 7 H 0.00 0.23 0.07 -0.55 8.50 8.26 1aphB1 CYS 7 HA 0.04 0.26 0.98 -0.75 4.58 5.11 1aphB1 CYS 7 HB2 -0.09 -0.00 0.01 -0.04 2.97 2.85 1aphB1 CYS 7 HB3 -0.01 -0.01 0.07 -0.04 2.97 2.98 1aphB1 GLY 8 H 0.05 0.22 0.14 -0.55 8.43 8.30 1aphB1 GLY 8 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1aphB1 GLY 8 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1aphB1 SER 9 H -0.01 0.21 0.23 -0.55 8.46 8.35 1aphB1 SER 9 HA -0.04 0.03 0.29 -0.75 4.49 4.01 1aphB1 SER 9 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 1aphB1 SER 9 HB3 0.02 0.02 0.15 -0.04 3.93 4.08 1aphB1 HIS 10 H 0.12 0.40 -0.27 -0.55 8.41 8.11 1aphB1 HIS 10 HA -0.01 0.09 0.35 -0.75 4.63 4.30 1aphB1 HIS 10 HB2 0.01 -0.07 0.09 -0.04 3.26 3.26 1aphB1 HIS 10 HB3 0.02 0.05 0.07 -0.04 3.20 3.31 1aphB1 HIS 10 HD2 0.03 0.05 0.06 -0.04 6.97 7.06 1aphB1 HIS 10 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1aphB1 LEU 11 H 0.01 0.49 -0.53 -0.55 8.37 7.80 1aphB1 LEU 11 HA -0.01 0.13 0.51 -0.75 4.35 4.23 1aphB1 LEU 11 HB2 0.03 0.08 -0.44 -0.04 1.64 1.27 1aphB1 LEU 11 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 1aphB1 LEU 11 HG -0.02 -0.03 -0.26 -0.04 1.64 1.29 1aphB1 LEU 11 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1aphB1 LEU 11 HD23 0.18 0.02 -0.01 -0.04 0.89 1.05 1aphB1 VAL 12 H -0.16 0.40 -0.17 -0.55 8.24 7.77 1aphB1 VAL 12 HA -0.32 0.05 0.37 -0.75 4.13 3.47 1aphB1 VAL 12 HB -0.15 0.06 0.06 -0.04 2.12 2.04 1aphB1 VAL 12 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 1aphB1 VAL 12 HG23 -0.62 0.00 -0.06 -0.04 0.95 0.22 1aphB1 GLU 13 H -0.04 0.50 -0.28 -0.55 8.60 8.23 1aphB1 GLU 13 HA 0.02 0.03 0.50 -0.75 4.29 4.09 1aphB1 GLU 13 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 1aphB1 GLU 13 HB3 -0.00 0.15 0.16 -0.04 1.99 2.26 1aphB1 GLU 13 HG2 0.04 0.06 -0.21 -0.04 2.34 2.19 1aphB1 GLU 13 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 1aphB1 ALA 14 H -0.00 0.27 -0.40 -0.55 8.40 7.73 1aphB1 ALA 14 HA 0.21 0.03 0.44 -0.75 4.34 4.26 1aphB1 ALA 14 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1aphB1 LEU 15 H -0.24 0.45 -0.18 -0.55 8.37 7.85 1aphB1 LEU 15 HA -0.28 0.01 0.35 -0.75 4.35 3.68 1aphB1 LEU 15 HB2 -0.78 0.06 0.15 -0.04 1.64 1.03 1aphB1 LEU 15 HB3 -1.61 -0.02 -0.06 -0.04 1.64 -0.10 1aphB1 LEU 15 HG -0.23 0.06 0.04 -0.04 1.64 1.47 1aphB1 LEU 15 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 1aphB1 LEU 15 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.66 1aphB1 TYR 16 H -0.19 0.47 -0.34 -0.55 8.29 7.67 1aphB1 TYR 16 HA 0.13 -0.00 0.31 -0.75 4.56 4.25 1aphB1 TYR 16 HB2 0.05 -0.00 0.09 -0.04 3.06 3.16 1aphB1 TYR 16 HB3 -0.03 0.20 0.19 -0.04 2.98 3.30 1aphB1 TYR 16 HD2 0.13 0.01 -0.05 -0.04 7.15 7.20 1aphB1 TYR 16 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 1aphB1 LEU 17 H 0.07 0.47 -0.14 -0.55 8.37 8.23 1aphB1 LEU 17 HA -0.18 0.03 0.50 -0.75 4.35 3.94 1aphB1 LEU 17 HB2 0.18 0.12 0.15 -0.04 1.64 2.05 1aphB1 LEU 17 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.61 1aphB1 LEU 17 HG 0.16 0.15 0.05 -0.04 1.64 1.95 1aphB1 LEU 17 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 1aphB1 LEU 17 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1aphB1 VAL 18 H -0.00 0.52 -0.03 -0.55 8.24 8.18 1aphB1 VAL 18 HA 0.02 0.05 0.51 -0.75 4.13 3.96 1aphB1 VAL 18 HB -0.07 0.07 0.11 -0.04 2.12 2.20 1aphB1 VAL 18 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1aphB1 VAL 18 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1aphB1 CYS 19 H -0.06 0.57 -0.08 -0.55 8.50 8.38 1aphB1 CYS 19 HA 0.00 0.01 0.54 -0.75 4.58 4.38 1aphB1 CYS 19 HB2 0.15 0.09 -0.03 -0.04 2.97 3.13 1aphB1 CYS 19 HB3 0.11 0.08 0.00 -0.04 2.97 3.12 1aphB1 GLY 20 H -0.12 0.41 -0.23 -0.55 8.43 7.94 1aphB1 GLY 20 HA2 -0.14 0.04 0.31 -0.51 4.01 3.72 1aphB1 GLY 20 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 1aphB1 GLU 21 H -0.02 0.12 0.18 -0.55 8.60 8.33 1aphB1 GLU 21 HA 0.01 0.11 0.45 -0.75 4.29 4.11 1aphB1 GLU 21 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1aphB1 GLU 21 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 1aphB1 GLU 21 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.38 1aphB1 GLU 21 HG3 -0.00 0.00 0.08 -0.04 2.34 2.38 1aphB1 ARG 22 H 0.02 0.36 -0.31 -0.55 8.46 7.97 1aphB1 ARG 22 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 1aphB1 ARG 22 HB2 0.04 0.23 0.11 -0.04 1.90 2.24 1aphB1 ARG 22 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1aphB1 ARG 22 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 1aphB1 ARG 22 HG3 0.02 -0.11 0.03 -0.04 1.67 1.57 1aphB1 ARG 22 HD2 0.01 -0.10 0.06 -0.04 3.22 3.15 1aphB1 ARG 22 HD3 0.02 0.43 0.16 -0.04 3.22 3.78 1aphB1 GLY 23 H 0.08 0.30 -0.38 -0.55 8.43 7.88 1aphB1 GLY 23 HA2 0.08 0.00 0.21 -0.51 4.01 3.80 1aphB1 GLY 23 HA3 0.02 0.09 0.51 -0.51 4.01 4.12 1aphB1 PHE 24 H -0.31 0.26 0.17 -0.55 8.34 7.91 1aphB1 PHE 24 HA -0.00 0.16 0.58 -0.75 4.62 4.60 1aphB1 PHE 24 HB2 -0.11 -0.05 0.03 -0.04 3.15 2.98 1aphB1 PHE 24 HB3 -0.03 0.16 -0.23 -0.04 3.06 2.92 1aphB1 PHE 24 HD2 0.05 0.05 -0.48 -0.04 7.28 6.85 1aphB1 PHE 24 HE2 0.14 -0.02 -0.13 -0.04 7.38 7.32 1aphB1 PHE 24 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1aphB1 PHE 25 H -0.28 0.25 0.14 -0.55 8.34 7.90 1aphB1 PHE 25 HA 0.07 0.12 0.75 -0.75 4.62 4.80 1aphB1 PHE 25 HB2 0.05 0.01 0.02 -0.04 3.15 3.18 1aphB1 PHE 25 HB3 0.03 0.09 -0.21 -0.04 3.06 2.94 1aphB1 PHE 25 HD2 0.06 0.00 -0.20 -0.04 7.28 7.10 1aphB1 PHE 25 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 1aphB1 PHE 25 HZ 0.03 0.01 -0.01 -0.04 7.32 7.32 1aphB1 TYR 26 H 0.35 0.26 0.07 -0.55 8.29 8.42 1aphB1 TYR 26 HA 0.14 0.11 0.74 -0.75 4.56 4.79 1aphB1 TYR 26 HB2 0.33 0.03 -0.08 -0.04 3.06 3.31 1aphB1 TYR 26 HB3 0.19 0.01 0.13 -0.04 2.98 3.28 1aphB1 TYR 26 HD2 0.08 0.05 -0.02 -0.04 7.15 7.21 1aphB1 TYR 26 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 1aphB1 THR 27 H -0.03 0.26 -0.08 -0.55 8.28 7.89 1aphB1 THR 27 HA -0.11 0.21 0.83 -0.75 4.39 4.57 1aphB1 THR 27 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1aphB1 THR 27 HG23 0.10 0.01 -0.19 -0.04 1.22 1.11 1aphB1 PRO 28 HA -0.20 0.15 0.57 -0.51 4.44 4.44 1aphB1 PRO 28 HB2 -0.10 0.06 0.01 -0.04 2.28 2.21 1aphB1 PRO 28 HB3 -0.48 -0.00 0.05 -0.04 2.02 1.55 1aphB1 PRO 28 HG2 -0.12 0.05 0.02 -0.04 2.03 1.93 1aphB1 PRO 28 HG3 -0.16 0.06 0.01 -0.04 2.03 1.90 1aphB1 PRO 28 HD2 -0.20 0.18 0.16 -0.04 3.68 3.77 1aphB1 PRO 28 HD3 -0.85 0.17 -0.29 -0.04 3.65 2.64 1aphB1 LYS 29 H -0.09 0.12 -0.25 -0.55 8.42 7.65 1aphB1 LYS 29 HA -0.03 0.18 0.61 -0.75 4.32 4.32 1aphB1 LYS 29 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 1aphB1 LYS 29 HB3 -0.02 0.05 0.21 -0.04 1.79 1.98 1aphB1 LYS 29 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1aphB1 LYS 29 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1aphB1 LYS 29 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1aphB1 LYS 29 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 1aphB1 LYS 29 HE2 -0.03 -0.04 -0.41 -0.04 2.99 2.47 1aphB1 LYS 29 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1aphB1 ALA 30 H -0.03 0.19 -0.67 -0.55 8.40 7.34 1aphB1 ALA 30 HA -0.00 0.07 0.09 -0.75 4.34 3.74 1aphB1 ALA 30 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56