============================================================================= 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 28.257 32.609 29.795 -99.200 -91.000 HIS 5 0.900 27.286 45.864 36.982 -99.200 -91.000 HIS 10 0.900 31.332 43.567 26.214 -99.200 -91.000 TYR 16 0.840 25.185 32.788 19.398 -99.200 -91.000 PHE 24 1.000 19.466 36.930 21.419 -99.200 -91.000 PHE 25 1.000 11.914 38.935 24.291 -99.200 -91.000 TYR 26 0.840 19.965 44.412 23.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b2bB1 PHE 1 HA -0.02 -0.01 0.16 -0.75 4.62 3.99 1b2bB1 PHE 1 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 1b2bB1 PHE 1 HB3 -0.02 -0.13 0.11 -0.04 3.06 2.98 1b2bB1 PHE 1 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 1b2bB1 PHE 1 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1b2bB1 PHE 1 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 1b2bB1 VAL 2 H -0.18 0.07 0.07 -0.55 8.24 7.65 1b2bB1 VAL 2 HA -0.36 0.19 0.76 -0.75 4.13 3.97 1b2bB1 VAL 2 HB -0.31 -0.02 0.10 -0.04 2.12 1.85 1b2bB1 VAL 2 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.63 1b2bB1 VAL 2 HG23 -1.07 0.00 -0.05 -0.04 0.95 -0.21 1b2bB1 ASN 3 H -0.07 0.08 -0.01 -0.55 8.53 7.98 1b2bB1 ASN 3 HA -0.09 0.19 0.72 -0.75 4.76 4.83 1b2bB1 ASN 3 HB2 -0.03 0.00 0.19 -0.04 2.88 2.99 1b2bB1 ASN 3 HB3 -0.05 0.01 0.11 -0.04 2.79 2.82 1b2bB1 ASN 3 HD21 -0.06 0.03 -0.00 -0.04 7.03 6.96 1b2bB1 ASN 3 HD22 -0.04 0.00 0.06 -0.04 7.74 7.73 1b2bB1 GLN 4 H -0.08 0.56 -0.05 -0.55 8.47 8.35 1b2bB1 GLN 4 HA -0.08 0.07 0.50 -0.75 4.36 4.09 1b2bB1 GLN 4 HB2 0.05 -0.09 0.05 -0.04 2.15 2.12 1b2bB1 GLN 4 HB3 0.01 0.09 -0.29 -0.04 2.02 1.80 1b2bB1 GLN 4 HG2 -0.01 -0.04 -0.60 -0.04 2.40 1.71 1b2bB1 GLN 4 HG3 0.03 0.03 -0.53 -0.04 2.39 1.88 1b2bB1 GLN 4 HE21 0.07 -0.05 -0.05 -0.04 6.97 6.90 1b2bB1 GLN 4 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.66 1b2bB1 HIS 5 H 0.10 0.13 0.09 -0.55 8.41 8.19 1b2bB1 HIS 5 HA 0.00 0.10 0.65 -0.75 4.63 4.63 1b2bB1 HIS 5 HB2 0.01 -0.01 0.16 -0.04 3.26 3.38 1b2bB1 HIS 5 HB3 0.00 -0.00 -0.00 -0.04 3.20 3.15 1b2bB1 HIS 5 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 1b2bB1 HIS 5 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1b2bB1 LEU 6 H 0.04 0.26 0.13 -0.55 8.37 8.26 1b2bB1 LEU 6 HA 0.09 0.13 0.79 -0.75 4.35 4.61 1b2bB1 LEU 6 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 1b2bB1 LEU 6 HB3 0.03 -0.08 -0.19 -0.04 1.64 1.35 1b2bB1 LEU 6 HG -0.01 0.04 -0.41 -0.04 1.64 1.21 1b2bB1 LEU 6 HD13 -0.09 0.02 0.07 -0.04 0.93 0.89 1b2bB1 LEU 6 HD23 0.06 0.09 -0.13 -0.04 0.89 0.87 1b2bB1 CYS 7 H 0.02 0.24 0.08 -0.55 8.50 8.29 1b2bB1 CYS 7 HA 0.03 0.26 0.99 -0.75 4.58 5.11 1b2bB1 CYS 7 HB2 -0.08 -0.00 -0.01 -0.04 2.97 2.83 1b2bB1 CYS 7 HB3 -0.01 0.00 0.06 -0.04 2.97 2.97 1b2bB1 GLY 8 H 0.05 0.22 0.15 -0.55 8.43 8.31 1b2bB1 GLY 8 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1b2bB1 GLY 8 HA3 -0.04 0.05 0.44 -0.51 4.01 3.96 1b2bB1 SER 9 H -0.01 0.20 0.23 -0.55 8.46 8.34 1b2bB1 SER 9 HA -0.03 0.07 0.40 -0.75 4.49 4.17 1b2bB1 SER 9 HB2 0.05 0.05 0.10 -0.04 3.95 4.10 1b2bB1 SER 9 HB3 0.03 0.02 0.15 -0.04 3.93 4.10 1b2bB1 HIS 10 H 0.15 0.33 -0.15 -0.55 8.41 8.20 1b2bB1 HIS 10 HA -0.00 0.09 0.42 -0.75 4.63 4.38 1b2bB1 HIS 10 HB2 0.01 -0.01 0.14 -0.04 3.26 3.36 1b2bB1 HIS 10 HB3 0.02 0.08 0.07 -0.04 3.20 3.32 1b2bB1 HIS 10 HD2 0.02 0.06 0.05 -0.04 6.97 7.06 1b2bB1 HIS 10 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1b2bB1 LEU 11 H 0.02 0.22 -0.66 -0.55 8.37 7.41 1b2bB1 LEU 11 HA -0.02 0.12 0.36 -0.75 4.35 4.06 1b2bB1 LEU 11 HB2 0.02 0.09 -0.45 -0.04 1.64 1.26 1b2bB1 LEU 11 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.52 1b2bB1 LEU 11 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 1b2bB1 LEU 11 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1b2bB1 LEU 11 HD23 0.17 0.04 0.02 -0.04 0.89 1.08 1b2bB1 VAL 12 H -0.17 0.43 -0.17 -0.55 8.24 7.77 1b2bB1 VAL 12 HA -0.33 0.04 0.35 -0.75 4.13 3.44 1b2bB1 VAL 12 HB -0.15 0.03 0.11 -0.04 2.12 2.08 1b2bB1 VAL 12 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1b2bB1 VAL 12 HG23 -0.62 0.01 -0.04 -0.04 0.95 0.26 1b2bB1 GLU 13 H -0.03 0.47 -0.31 -0.55 8.60 8.18 1b2bB1 GLU 13 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1b2bB1 GLU 13 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 1b2bB1 GLU 13 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 1b2bB1 GLU 13 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 1b2bB1 GLU 13 HG3 -0.01 0.24 0.09 -0.04 2.34 2.62 1b2bB1 ALA 14 H -0.02 0.36 -0.28 -0.55 8.40 7.91 1b2bB1 ALA 14 HA 0.17 0.02 0.42 -0.75 4.34 4.19 1b2bB1 ALA 14 HB3 -0.10 0.05 0.11 -0.04 1.41 1.43 1b2bB1 LEU 15 H -0.25 0.51 -0.15 -0.55 8.37 7.93 1b2bB1 LEU 15 HA -0.29 0.01 0.39 -0.75 4.35 3.70 1b2bB1 LEU 15 HB2 -0.89 0.10 0.10 -0.04 1.64 0.92 1b2bB1 LEU 15 HB3 -1.62 -0.04 -0.10 -0.04 1.64 -0.16 1b2bB1 LEU 15 HG -0.26 0.04 0.01 -0.04 1.64 1.39 1b2bB1 LEU 15 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.61 1b2bB1 LEU 15 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 1b2bB1 TYR 16 H -0.16 0.45 -0.27 -0.55 8.29 7.75 1b2bB1 TYR 16 HA 0.18 0.01 0.36 -0.75 4.56 4.35 1b2bB1 TYR 16 HB2 0.13 -0.01 0.07 -0.04 3.06 3.21 1b2bB1 TYR 16 HB3 0.00 0.14 0.17 -0.04 2.98 3.25 1b2bB1 TYR 16 HD2 0.12 0.02 -0.04 -0.04 7.15 7.21 1b2bB1 TYR 16 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1b2bB1 LEU 17 H 0.09 0.51 -0.13 -0.55 8.37 8.30 1b2bB1 LEU 17 HA -0.19 0.02 0.50 -0.75 4.35 3.92 1b2bB1 LEU 17 HB2 0.28 0.08 0.15 -0.04 1.64 2.11 1b2bB1 LEU 17 HB3 0.16 -0.05 -0.00 -0.04 1.64 1.71 1b2bB1 LEU 17 HG 0.21 0.11 0.06 -0.04 1.64 1.97 1b2bB1 LEU 17 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1b2bB1 LEU 17 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1b2bB1 VAL 18 H -0.02 0.57 -0.08 -0.55 8.24 8.16 1b2bB1 VAL 18 HA 0.01 0.04 0.51 -0.75 4.13 3.94 1b2bB1 VAL 18 HB -0.10 0.05 0.15 -0.04 2.12 2.17 1b2bB1 VAL 18 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1b2bB1 VAL 18 HG23 -0.14 -0.01 0.01 -0.04 0.95 0.78 1b2bB1 CYS 19 H -0.05 0.62 -0.00 -0.55 8.50 8.51 1b2bB1 CYS 19 HA 0.01 0.03 0.42 -0.75 4.58 4.28 1b2bB1 CYS 19 HB2 0.18 0.05 -0.05 -0.04 2.97 3.10 1b2bB1 CYS 19 HB3 0.12 0.15 0.01 -0.04 2.97 3.21 1b2bB1 GLY 20 H -0.09 0.34 -0.34 -0.55 8.43 7.80 1b2bB1 GLY 20 HA2 -0.17 0.12 0.32 -0.51 4.01 3.77 1b2bB1 GLY 20 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.78 1b2bB1 GLU 21 H -0.02 0.14 0.21 -0.55 8.60 8.39 1b2bB1 GLU 21 HA 0.02 0.09 0.44 -0.75 4.29 4.08 1b2bB1 GLU 21 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1b2bB1 GLU 21 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1b2bB1 GLU 21 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1b2bB1 GLU 21 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1b2bB1 ARG 22 H 0.03 0.40 -0.26 -0.55 8.46 8.07 1b2bB1 ARG 22 HA 0.03 0.00 0.54 -0.75 4.34 4.16 1b2bB1 ARG 22 HB2 0.05 0.30 0.15 -0.04 1.90 2.36 1b2bB1 ARG 22 HB3 0.06 -0.03 0.03 -0.04 1.80 1.81 1b2bB1 ARG 22 HG2 0.03 -0.06 0.05 -0.04 1.67 1.64 1b2bB1 ARG 22 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 1b2bB1 ARG 22 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 1b2bB1 ARG 22 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 1b2bB1 GLY 23 H 0.09 0.29 -0.40 -0.55 8.43 7.86 1b2bB1 GLY 23 HA2 0.10 0.03 0.24 -0.51 4.01 3.86 1b2bB1 GLY 23 HA3 0.02 0.08 0.49 -0.51 4.01 4.09 1b2bB1 PHE 24 H -0.29 0.26 0.17 -0.55 8.34 7.92 1b2bB1 PHE 24 HA 0.06 0.13 0.51 -0.75 4.62 4.56 1b2bB1 PHE 24 HB2 -0.10 -0.03 0.05 -0.04 3.15 3.03 1b2bB1 PHE 24 HB3 -0.02 0.16 -0.28 -0.04 3.06 2.88 1b2bB1 PHE 24 HD2 0.05 0.05 -0.49 -0.04 7.28 6.84 1b2bB1 PHE 24 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 1b2bB1 PHE 24 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1b2bB1 PHE 25 H -0.10 0.26 0.14 -0.55 8.34 8.09 1b2bB1 PHE 25 HA 0.06 0.16 0.84 -0.75 4.62 4.92 1b2bB1 PHE 25 HB2 0.06 0.01 -0.00 -0.04 3.15 3.17 1b2bB1 PHE 25 HB3 0.04 0.07 -0.07 -0.04 3.06 3.05 1b2bB1 PHE 25 HD2 0.06 -0.01 -0.16 -0.04 7.28 7.14 1b2bB1 PHE 25 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 1b2bB1 PHE 25 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1b2bB1 TYR 26 H 0.35 0.24 0.07 -0.55 8.29 8.39 1b2bB1 TYR 26 HA 0.11 0.16 0.84 -0.75 4.56 4.92 1b2bB1 TYR 26 HB2 0.32 0.03 -0.09 -0.04 3.06 3.28 1b2bB1 TYR 26 HB3 0.19 0.00 0.12 -0.04 2.98 3.26 1b2bB1 TYR 26 HD2 0.07 0.04 -0.04 -0.04 7.15 7.18 1b2bB1 TYR 26 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1b2bB1 THR 27 H -0.05 0.25 -0.07 -0.55 8.28 7.86 1b2bB1 THR 27 HA -0.12 0.20 0.86 -0.75 4.39 4.58 1b2bB1 THR 27 HB 0.05 0.01 0.05 -0.04 4.32 4.40 1b2bB1 THR 27 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1b2bB1 PRO 28 HA -0.28 0.05 0.37 -0.51 4.44 4.07 1b2bB1 PRO 28 HB2 -0.11 0.02 0.04 -0.04 2.28 2.19 1b2bB1 PRO 28 HB3 -0.10 -0.00 0.06 -0.04 2.02 1.93 1b2bB1 PRO 28 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 1b2bB1 PRO 28 HG3 -0.87 -0.00 -0.01 -0.04 2.03 1.11 1b2bB1 PRO 28 HD2 -0.18 0.09 0.14 -0.04 3.68 3.70 1b2bB1 PRO 28 HD3 -0.48 0.33 -0.11 -0.04 3.65 3.35 1b2bB1 LYS 29 H -0.09 0.13 -0.16 -0.55 8.42 7.75 1b2bB1 LYS 29 HA -0.03 0.18 0.90 -0.75 4.32 4.61 1b2bB1 LYS 29 HB2 -0.02 0.00 0.15 -0.04 1.87 1.95 1b2bB1 LYS 29 HB3 -0.02 0.02 0.03 -0.04 1.79 1.79 1b2bB1 LYS 29 HG2 -0.03 0.01 -0.23 -0.04 1.46 1.17 1b2bB1 LYS 29 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 1b2bB1 LYS 29 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1b2bB1 LYS 29 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1b2bB1 LYS 29 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1b2bB1 LYS 29 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 1b2bB1 ALA 30 H -0.02 0.37 -0.02 -0.55 8.40 8.18 1b2bB1 ALA 30 HA -0.01 0.14 0.35 -0.75 4.34 4.07 1b2bB1 ALA 30 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32