============================================================================= 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 28.060 32.319 30.215 -99.200 -91.000 HIS 5 0.900 27.745 45.669 37.456 -99.200 -91.000 HIS 10 0.900 31.358 43.865 26.956 -99.200 -91.000 TYR 16 0.840 25.276 32.987 19.420 -99.200 -91.000 PHE 24 1.000 19.558 37.104 21.455 -99.200 -91.000 PHE 25 1.000 11.946 39.045 24.403 -99.200 -91.000 TYR 26 0.840 19.954 44.622 23.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zppB1 PHE 1 HA -0.01 -0.00 0.10 -0.75 4.62 3.95 2zppB1 PHE 1 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.13 2zppB1 PHE 1 HB3 -0.02 0.00 0.03 -0.04 3.06 3.04 2zppB1 PHE 1 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.13 2zppB1 PHE 1 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 2zppB1 PHE 1 HZ -0.04 0.04 -0.09 -0.04 7.32 7.18 2zppB1 VAL 2 H -0.36 0.00 0.08 -0.55 8.24 7.41 2zppB1 VAL 2 HA -0.20 0.15 0.66 -0.75 4.13 3.99 2zppB1 VAL 2 HB -0.23 -0.02 0.09 -0.04 2.12 1.93 2zppB1 VAL 2 HG13 -0.78 0.01 -0.05 -0.04 0.97 0.11 2zppB1 VAL 2 HG23 -0.26 -0.01 0.01 -0.04 0.95 0.65 2zppB1 ASN 3 H -0.11 0.00 -0.12 -0.55 8.53 7.76 2zppB1 ASN 3 HA -0.09 0.14 0.56 -0.75 4.76 4.61 2zppB1 ASN 3 HB2 -0.05 0.01 0.17 -0.04 2.88 2.97 2zppB1 ASN 3 HB3 -0.06 0.01 0.12 -0.04 2.79 2.82 2zppB1 GLN 4 H -0.08 0.00 0.04 -0.55 8.47 7.88 2zppB1 GLN 4 HA -0.09 0.06 0.45 -0.75 4.36 4.03 2zppB1 GLN 4 HB2 0.05 -0.07 0.02 -0.04 2.15 2.12 2zppB1 GLN 4 HB3 0.01 0.11 -0.33 -0.04 2.02 1.77 2zppB1 GLN 4 HG2 0.00 0.01 -0.45 -0.04 2.40 1.93 2zppB1 GLN 4 HG3 0.04 -0.01 -0.52 -0.04 2.39 1.86 2zppB1 GLN 4 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.89 2zppB1 GLN 4 HE22 0.09 0.04 -0.10 -0.04 7.69 7.67 2zppB1 HIS 5 H 0.09 0.00 0.08 -0.55 8.41 8.03 2zppB1 HIS 5 HA 0.01 0.08 0.54 -0.75 4.63 4.50 2zppB1 HIS 5 HB2 0.02 -0.01 0.18 -0.04 3.26 3.41 2zppB1 HIS 5 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 2zppB1 HIS 5 HD2 0.01 0.00 0.06 -0.04 6.97 7.00 2zppB1 HIS 5 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2zppB1 LEU 6 H 0.03 0.00 0.24 -0.55 8.37 8.10 2zppB1 LEU 6 HA 0.11 0.11 0.76 -0.75 4.35 4.58 2zppB1 LEU 6 HB2 0.01 0.00 0.17 -0.04 1.64 1.78 2zppB1 LEU 6 HB3 0.05 -0.07 -0.19 -0.04 1.64 1.39 2zppB1 LEU 6 HG 0.01 0.16 -0.23 -0.04 1.64 1.54 2zppB1 LEU 6 HD13 -0.03 0.03 0.07 -0.04 0.93 0.95 2zppB1 LEU 6 HD23 0.08 0.04 -0.12 -0.04 0.89 0.85 2zppB1 CYS 7 H 0.02 0.00 0.08 -0.55 8.50 8.05 2zppB1 CYS 7 HA 0.02 0.23 0.97 -0.75 4.58 5.05 2zppB1 CYS 7 HB2 -0.11 0.01 0.01 -0.04 2.97 2.84 2zppB1 CYS 7 HB3 -0.03 -0.00 0.04 -0.04 2.97 2.93 2zppB1 GLY 8 H 0.02 0.00 0.16 -0.55 8.43 8.06 2zppB1 GLY 8 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 2zppB1 GLY 8 HA3 -0.06 0.07 0.45 -0.51 4.01 3.95 2zppB1 SER 9 H -0.02 0.00 0.25 -0.55 8.46 8.14 2zppB1 SER 9 HA -0.05 0.08 0.45 -0.75 4.49 4.21 2zppB1 SER 9 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 2zppB1 SER 9 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 2zppB1 HIS 10 H 0.14 0.00 -0.16 -0.55 8.41 7.84 2zppB1 HIS 10 HA -0.01 0.09 0.35 -0.75 4.63 4.31 2zppB1 HIS 10 HB2 0.00 0.01 0.09 -0.04 3.26 3.33 2zppB1 HIS 10 HB3 0.01 0.06 0.05 -0.04 3.20 3.28 2zppB1 HIS 10 HD2 -0.01 -0.16 0.02 -0.04 6.97 6.77 2zppB1 HIS 10 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2zppB1 LEU 11 H 0.03 0.00 -0.77 -0.55 8.37 7.08 2zppB1 LEU 11 HA -0.00 0.15 0.46 -0.75 4.35 4.20 2zppB1 LEU 11 HB2 0.03 0.08 -0.37 -0.04 1.64 1.33 2zppB1 LEU 11 HB3 -0.04 0.12 -0.05 -0.04 1.64 1.63 2zppB1 LEU 11 HG -0.00 -0.04 -0.24 -0.04 1.64 1.32 2zppB1 LEU 11 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 2zppB1 LEU 11 HD23 0.19 0.03 0.01 -0.04 0.89 1.07 2zppB1 VAL 12 H -0.16 0.00 -0.09 -0.55 8.24 7.44 2zppB1 VAL 12 HA -0.30 0.03 0.30 -0.75 4.13 3.41 2zppB1 VAL 12 HB -0.14 0.06 0.13 -0.04 2.12 2.12 2zppB1 VAL 12 HG13 0.02 0.00 -0.07 -0.04 0.97 0.89 2zppB1 VAL 12 HG23 -0.65 0.02 -0.02 -0.04 0.95 0.26 2zppB1 GLU 13 H -0.05 0.00 -0.48 -0.55 8.60 7.53 2zppB1 GLU 13 HA 0.03 0.04 0.32 -0.75 4.29 3.92 2zppB1 GLU 13 HB2 -0.00 0.10 0.09 -0.04 2.09 2.24 2zppB1 GLU 13 HB3 0.02 0.11 0.05 -0.04 1.99 2.13 2zppB1 GLU 13 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 2zppB1 GLU 13 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 2zppB1 ALA 14 H -0.01 0.00 -0.34 -0.55 8.40 7.50 2zppB1 ALA 14 HA 0.19 0.04 0.43 -0.75 4.34 4.24 2zppB1 ALA 14 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 2zppB1 LEU 15 H -0.22 0.00 -0.14 -0.55 8.37 7.47 2zppB1 LEU 15 HA -0.24 0.02 0.41 -0.75 4.35 3.79 2zppB1 LEU 15 HB2 -0.98 0.12 0.07 -0.04 1.64 0.81 2zppB1 LEU 15 HB3 -1.43 -0.04 -0.09 -0.04 1.64 0.03 2zppB1 LEU 15 HG -0.23 0.05 0.00 -0.04 1.64 1.41 2zppB1 LEU 15 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.58 2zppB1 LEU 15 HD23 -0.18 -0.01 0.00 -0.04 0.89 0.67 2zppB1 TYR 16 H -0.15 0.00 -0.44 -0.55 8.29 7.15 2zppB1 TYR 16 HA 0.17 0.02 0.38 -0.75 4.56 4.37 2zppB1 TYR 16 HB2 0.13 -0.02 0.06 -0.04 3.06 3.20 2zppB1 TYR 16 HB3 -0.01 0.22 0.15 -0.04 2.98 3.30 2zppB1 TYR 16 HD2 0.11 0.02 -0.03 -0.04 7.15 7.21 2zppB1 TYR 16 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.79 2zppB1 LEU 17 H 0.06 0.00 -0.13 -0.55 8.37 7.76 2zppB1 LEU 17 HA -0.23 0.04 0.53 -0.75 4.35 3.94 2zppB1 LEU 17 HB2 0.18 0.06 0.15 -0.04 1.64 2.00 2zppB1 LEU 17 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2zppB1 LEU 17 HG 0.11 0.17 0.07 -0.04 1.64 1.96 2zppB1 LEU 17 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.66 2zppB1 LEU 17 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2zppB1 VAL 18 H 0.02 0.00 -0.13 -0.55 8.24 7.58 2zppB1 VAL 18 HA 0.04 0.05 0.46 -0.75 4.13 3.92 2zppB1 VAL 18 HB -0.06 0.02 0.14 -0.04 2.12 2.18 2zppB1 VAL 18 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 2zppB1 VAL 18 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 2zppB1 CYS 19 H -0.02 0.00 0.00 -0.55 8.50 7.93 2zppB1 CYS 19 HA 0.03 0.01 0.33 -0.75 4.58 4.20 2zppB1 CYS 19 HB2 0.22 0.05 0.00 -0.04 2.97 3.20 2zppB1 CYS 19 HB3 0.15 0.12 0.02 -0.04 2.97 3.23 2zppB1 GLY 20 H -0.04 0.00 -0.44 -0.55 8.43 7.40 2zppB1 GLY 20 HA2 -0.13 0.13 0.29 -0.51 4.01 3.80 2zppB1 GLY 20 HA3 -0.03 0.02 0.41 -0.51 4.01 3.90 2zppB1 GLU 21 H -0.00 0.00 0.21 -0.55 8.60 8.26 2zppB1 GLU 21 HA 0.03 0.11 0.42 -0.75 4.29 4.10 2zppB1 GLU 21 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2zppB1 GLU 21 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 2zppB1 GLU 21 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2zppB1 GLU 21 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 2zppB1 ARG 22 H 0.04 0.00 -0.59 -0.55 8.46 7.36 2zppB1 ARG 22 HA 0.04 0.04 0.52 -0.75 4.34 4.19 2zppB1 ARG 22 HB2 0.06 0.35 0.17 -0.04 1.90 2.43 2zppB1 ARG 22 HB3 0.08 0.06 -0.04 -0.04 1.80 1.85 2zppB1 ARG 22 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 2zppB1 ARG 22 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 2zppB1 ARG 22 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2zppB1 ARG 22 HD3 0.04 -0.07 0.02 -0.04 3.22 3.16 2zppB1 GLY 23 H 0.11 0.00 -0.28 -0.55 8.43 7.71 2zppB1 GLY 23 HA2 0.11 0.03 0.25 -0.51 4.01 3.88 2zppB1 GLY 23 HA3 0.03 0.16 0.69 -0.51 4.01 4.38 2zppB1 PHE 24 H -0.32 0.00 0.15 -0.55 8.34 7.62 2zppB1 PHE 24 HA 0.09 0.16 0.53 -0.75 4.62 4.65 2zppB1 PHE 24 HB2 -0.07 -0.06 0.04 -0.04 3.15 3.01 2zppB1 PHE 24 HB3 0.01 0.15 -0.21 -0.04 3.06 2.97 2zppB1 PHE 24 HD2 0.07 0.01 -0.42 -0.04 7.28 6.90 2zppB1 PHE 24 HE2 0.13 -0.02 -0.11 -0.04 7.38 7.34 2zppB1 PHE 24 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 2zppB1 PHE 25 H -0.02 0.00 0.07 -0.55 8.34 7.84 2zppB1 PHE 25 HA 0.06 0.14 0.86 -0.75 4.62 4.93 2zppB1 PHE 25 HB2 0.05 0.03 -0.02 -0.04 3.15 3.17 2zppB1 PHE 25 HB3 0.03 0.07 -0.12 -0.04 3.06 3.00 2zppB1 PHE 25 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 2zppB1 PHE 25 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2zppB1 PHE 25 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 2zppB1 TYR 26 H 0.35 0.00 0.06 -0.55 8.29 8.15 2zppB1 TYR 26 HA 0.09 0.12 0.77 -0.75 4.56 4.79 2zppB1 TYR 26 HB2 0.32 0.01 -0.01 -0.04 3.06 3.34 2zppB1 TYR 26 HB3 0.17 0.02 0.14 -0.04 2.98 3.27 2zppB1 TYR 26 HD2 0.06 0.03 -0.04 -0.04 7.15 7.16 2zppB1 TYR 26 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 2zppB1 THR 27 H -0.17 0.00 0.01 -0.55 8.28 7.57 2zppB1 THR 27 HA -0.17 0.18 0.76 -0.75 4.39 4.41 2zppB1 THR 27 HB 0.05 0.02 0.09 -0.04 4.32 4.44 2zppB1 THR 27 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.97 2zppB1 PRO 28 HA -0.21 0.12 0.49 -0.51 4.44 4.33 2zppB1 PRO 28 HB2 -0.07 0.06 0.01 -0.04 2.28 2.25 2zppB1 PRO 28 HB3 -0.18 -0.01 0.09 -0.04 2.02 1.88 2zppB1 PRO 28 HG2 -0.09 0.06 0.04 -0.04 2.03 1.99 2zppB1 PRO 28 HG3 -0.12 0.03 0.03 -0.04 2.03 1.93 2zppB1 PRO 28 HD2 -0.24 0.20 0.10 -0.04 3.68 3.70 2zppB1 PRO 28 HD3 -0.99 -0.00 -0.03 -0.04 3.65 2.58 2zppB1 LYS 29 H -0.10 0.00 -0.23 -0.55 8.42 7.54 2zppB1 LYS 29 HA -0.03 0.22 0.69 -0.75 4.32 4.46 2zppB1 LYS 29 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 2zppB1 LYS 29 HB3 -0.02 0.02 0.20 -0.04 1.79 1.95 2zppB1 LYS 29 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2zppB1 LYS 29 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 2zppB1 LYS 29 HD2 -0.02 0.05 -0.40 -0.04 1.69 1.27 2zppB1 LYS 29 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 2zppB1 LYS 29 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2zppB1 LYS 29 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2zppB1 ALA 30 H -0.03 0.00 -0.60 -0.55 8.40 7.22 2zppB1 ALA 30 HA -0.00 0.17 0.43 -0.75 4.34 4.19 2zppB1 ALA 30 HB3 0.01 0.07 0.01 -0.04 1.41 1.47