============================================================================= 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 8.393 -2.788 -1.729 -99.200 -91.000 HIS 5 0.900 9.032 8.538 -3.848 -99.200 -91.000 TYR 16 0.840 -1.444 -8.488 -9.669 -99.200 -91.000 PHE 24 1.000 -4.461 -5.549 -6.415 -99.200 -91.000 PHE 25 1.000 -9.099 -4.072 0.773 -99.200 -91.000 TYR 26 0.840 -5.439 1.204 -7.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1pB1 PHE 1 HA 0.01 -0.11 0.18 -0.75 4.62 3.95 1t1pB1 PHE 1 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 1t1pB1 PHE 1 HB3 0.02 -0.07 -0.07 -0.04 3.06 2.90 1t1pB1 PHE 1 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 1t1pB1 PHE 1 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1t1pB1 PHE 1 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1t1pB1 VAL 2 H 0.12 0.04 0.06 -0.55 8.24 7.92 1t1pB1 VAL 2 HA 0.04 0.23 0.80 -0.75 4.13 4.45 1t1pB1 VAL 2 HB 0.03 0.03 0.03 -0.04 2.12 2.17 1t1pB1 VAL 2 HG13 0.05 -0.06 0.04 -0.04 0.97 0.96 1t1pB1 VAL 2 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1t1pB1 ASN 3 H 0.09 0.01 -0.06 -0.55 8.53 8.02 1t1pB1 ASN 3 HA 0.00 0.23 0.74 -0.75 4.76 4.98 1t1pB1 ASN 3 HB2 0.07 -0.06 0.02 -0.04 2.88 2.87 1t1pB1 ASN 3 HB3 0.12 -0.01 0.16 -0.04 2.79 3.02 1t1pB1 ASN 3 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 1t1pB1 ASN 3 HD22 0.03 0.01 -0.02 -0.04 7.74 7.73 1t1pB1 GLN 4 H 0.04 0.27 -0.17 -0.55 8.47 8.06 1t1pB1 GLN 4 HA 0.13 0.16 0.89 -0.75 4.36 4.79 1t1pB1 GLN 4 HB2 0.06 -0.05 -0.09 -0.04 2.15 2.02 1t1pB1 GLN 4 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.93 1t1pB1 GLN 4 HG2 -0.40 0.02 -0.08 -0.04 2.40 1.90 1t1pB1 GLN 4 HG3 -0.09 0.02 -0.20 -0.04 2.39 2.08 1t1pB1 GLN 4 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 1t1pB1 GLN 4 HE22 -0.00 0.01 0.05 -0.04 7.69 7.70 1t1pB1 HIS 5 H 0.31 0.19 0.07 -0.55 8.41 8.44 1t1pB1 HIS 5 HA -0.01 0.15 0.70 -0.75 4.63 4.72 1t1pB1 HIS 5 HB2 -0.02 -0.02 0.17 -0.04 3.26 3.35 1t1pB1 HIS 5 HB3 -0.01 0.02 -0.00 -0.04 3.20 3.16 1t1pB1 HIS 5 HD2 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1t1pB1 HIS 5 HE1 0.00 0.04 -0.08 -0.04 7.75 7.67 1t1pB1 LEU 6 H 0.01 0.27 0.08 -0.55 8.37 8.19 1t1pB1 LEU 6 HA 0.01 0.11 0.74 -0.75 4.35 4.46 1t1pB1 LEU 6 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 1t1pB1 LEU 6 HB3 0.01 -0.11 -0.25 -0.04 1.64 1.26 1t1pB1 LEU 6 HG -0.07 0.33 -0.27 -0.04 1.64 1.58 1t1pB1 LEU 6 HD13 -0.08 0.04 -0.59 -0.04 0.93 0.26 1t1pB1 LEU 6 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 1t1pB1 CYS 7 H 0.03 0.16 0.02 -0.55 8.50 8.15 1t1pB1 CYS 7 HA 0.05 0.23 0.89 -0.75 4.58 4.99 1t1pB1 CYS 7 HB2 0.04 -0.04 -0.02 -0.04 2.97 2.90 1t1pB1 CYS 7 HB3 0.04 0.07 0.02 -0.04 2.97 3.06 1t1pB1 GLY 8 H 0.13 0.24 0.09 -0.55 8.43 8.33 1t1pB1 GLY 8 HA2 0.48 0.13 0.34 -0.51 4.01 4.44 1t1pB1 GLY 8 HA3 0.15 0.05 0.40 -0.51 4.01 4.10 1t1pB1 SER 9 H 0.03 0.18 0.24 -0.55 8.46 8.37 1t1pB1 SER 9 HA -0.09 0.06 0.40 -0.75 4.49 4.11 1t1pB1 SER 9 HB2 -0.04 0.06 0.06 -0.04 3.95 3.98 1t1pB1 SER 9 HB3 -0.04 0.07 0.15 -0.04 3.93 4.07 1t1pB1 ASP 10 H -0.01 0.24 0.03 -0.55 8.40 8.12 1t1pB1 ASP 10 HA -0.05 0.05 0.35 -0.75 4.63 4.22 1t1pB1 ASP 10 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 1t1pB1 ASP 10 HB3 -0.02 0.06 0.08 -0.04 2.70 2.77 1t1pB1 LEU 11 H 0.03 0.25 -1.19 -0.55 8.37 6.92 1t1pB1 LEU 11 HA 0.01 0.03 0.41 -0.75 4.35 4.05 1t1pB1 LEU 11 HB2 0.10 -0.15 -0.48 -0.04 1.64 1.06 1t1pB1 LEU 11 HB3 0.27 0.15 -0.03 -0.04 1.64 1.98 1t1pB1 LEU 11 HG 0.15 -0.04 -0.14 -0.04 1.64 1.57 1t1pB1 LEU 11 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 1t1pB1 LEU 11 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1t1pB1 THR 12 H -0.04 0.79 0.12 -0.55 8.28 8.60 1t1pB1 THR 12 HA -0.37 -0.04 0.32 -0.75 4.39 3.54 1t1pB1 THR 12 HB -0.19 0.00 0.16 -0.04 4.32 4.25 1t1pB1 THR 12 HG23 -0.23 -0.00 -0.12 -0.04 1.22 0.83 1t1pB1 GLU 13 H -0.10 1.01 -0.12 -0.55 8.60 8.84 1t1pB1 GLU 13 HA -0.11 0.00 0.27 -0.75 4.29 3.70 1t1pB1 GLU 13 HB2 -0.08 0.04 0.04 -0.04 2.09 2.04 1t1pB1 GLU 13 HB3 -0.09 0.03 -0.03 -0.04 1.99 1.86 1t1pB1 GLU 13 HG2 -0.11 0.01 0.00 -0.04 2.34 2.21 1t1pB1 GLU 13 HG3 -0.10 -0.05 -0.06 -0.04 2.34 2.09 1t1pB1 ALA 14 H -0.08 0.43 -0.26 -0.55 8.40 7.94 1t1pB1 ALA 14 HA -0.01 0.04 0.47 -0.75 4.34 4.08 1t1pB1 ALA 14 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 1t1pB1 LEU 15 H -0.04 0.71 0.10 -0.55 8.37 8.59 1t1pB1 LEU 15 HA 0.05 -0.03 0.34 -0.75 4.35 3.94 1t1pB1 LEU 15 HB2 -0.12 0.29 0.07 -0.04 1.64 1.83 1t1pB1 LEU 15 HB3 -0.51 -0.03 -0.08 -0.04 1.64 0.97 1t1pB1 LEU 15 HG 0.10 0.04 0.02 -0.04 1.64 1.76 1t1pB1 LEU 15 HD13 0.38 -0.05 -0.04 -0.04 0.93 1.18 1t1pB1 LEU 15 HD23 0.18 -0.01 0.07 -0.04 0.89 1.09 1t1pB1 TYR 16 H -0.23 1.14 -0.31 -0.55 8.29 8.33 1t1pB1 TYR 16 HA -0.15 -0.09 0.39 -0.75 4.56 3.96 1t1pB1 TYR 16 HB2 -0.43 0.01 -0.04 -0.04 3.06 2.56 1t1pB1 TYR 16 HB3 -0.14 0.09 0.01 -0.04 2.98 2.90 1t1pB1 TYR 16 HD2 -0.02 -0.00 -0.12 -0.04 7.15 6.97 1t1pB1 TYR 16 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.86 1t1pB1 LEU 17 H 0.08 0.46 -0.14 -0.55 8.37 8.22 1t1pB1 LEU 17 HA 0.16 -0.02 0.47 -0.75 4.35 4.21 1t1pB1 LEU 17 HB2 0.06 0.10 0.16 -0.04 1.64 1.92 1t1pB1 LEU 17 HB3 0.12 -0.08 0.20 -0.04 1.64 1.84 1t1pB1 LEU 17 HG 0.09 -0.07 -0.03 -0.04 1.64 1.59 1t1pB1 LEU 17 HD13 0.13 -0.00 -0.26 -0.04 0.93 0.76 1t1pB1 LEU 17 HD23 0.08 -0.02 0.00 -0.04 0.89 0.92 1t1pB1 VAL 18 H 0.12 0.88 0.11 -0.55 8.24 8.80 1t1pB1 VAL 18 HA 0.11 -0.03 0.31 -0.75 4.13 3.76 1t1pB1 VAL 18 HB 0.09 -0.01 -0.09 -0.04 2.12 2.07 1t1pB1 VAL 18 HG13 0.16 -0.02 -0.00 -0.04 0.97 1.06 1t1pB1 VAL 18 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.85 1t1pB1 CYS 19 H 0.11 0.32 -0.44 -0.55 8.50 7.95 1t1pB1 CYS 19 HA 0.07 0.08 0.64 -0.75 4.58 4.62 1t1pB1 CYS 19 HB2 0.11 -0.16 -0.24 -0.04 2.97 2.64 1t1pB1 CYS 19 HB3 0.09 0.05 -0.16 -0.04 2.97 2.91 1t1pB1 GLY 20 H 0.08 0.16 -0.01 -0.55 8.43 8.11 1t1pB1 GLY 20 HA2 0.15 0.20 0.44 -0.51 4.01 4.29 1t1pB1 GLY 20 HA3 0.09 0.09 0.83 -0.51 4.01 4.52 1t1pB1 GLU 21 H 0.05 0.26 0.18 -0.55 8.60 8.54 1t1pB1 GLU 21 HA 0.00 0.10 0.52 -0.75 4.29 4.15 1t1pB1 GLU 21 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1t1pB1 GLU 21 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1t1pB1 GLU 21 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 1t1pB1 GLU 21 HG3 0.04 0.02 0.07 -0.04 2.34 2.44 1t1pB1 ARG 22 H 0.02 0.18 -0.38 -0.55 8.46 7.73 1t1pB1 ARG 22 HA -0.00 0.01 0.32 -0.75 4.34 3.92 1t1pB1 ARG 22 HB2 0.04 0.02 -0.06 -0.04 1.90 1.86 1t1pB1 ARG 22 HB3 0.04 0.09 -0.00 -0.04 1.80 1.88 1t1pB1 ARG 22 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 1t1pB1 ARG 22 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1t1pB1 ARG 22 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 1t1pB1 ARG 22 HD3 0.02 -0.16 -0.10 -0.04 3.22 2.93 1t1pB1 GLY 23 H -0.04 0.11 -1.10 -0.55 8.43 6.86 1t1pB1 GLY 23 HA2 -0.24 -0.03 0.29 -0.51 4.01 3.53 1t1pB1 GLY 23 HA3 -0.19 0.09 0.37 -0.51 4.01 3.77 1t1pB1 PHE 24 H -0.99 0.08 0.04 -0.55 8.34 6.91 1t1pB1 PHE 24 HA 0.12 0.23 0.76 -0.75 4.62 4.98 1t1pB1 PHE 24 HB2 0.13 -0.32 0.07 -0.04 3.15 2.99 1t1pB1 PHE 24 HB3 0.04 0.27 -0.13 -0.04 3.06 3.19 1t1pB1 PHE 24 HD2 -0.06 -0.04 -0.33 -0.04 7.28 6.81 1t1pB1 PHE 24 HE2 -0.47 0.03 -0.08 -0.04 7.38 6.82 1t1pB1 PHE 24 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1t1pB1 PHE 25 H 0.58 0.04 0.05 -0.55 8.34 8.46 1t1pB1 PHE 25 HA 0.02 0.28 0.84 -0.75 4.62 5.01 1t1pB1 PHE 25 HB2 0.12 -0.01 0.15 -0.04 3.15 3.37 1t1pB1 PHE 25 HB3 0.09 -0.12 0.07 -0.04 3.06 3.06 1t1pB1 PHE 25 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 1t1pB1 PHE 25 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1t1pB1 PHE 25 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1t1pB1 TYR 26 H 0.44 0.09 0.11 -0.55 8.29 8.38 1t1pB1 TYR 26 HA 0.17 0.01 0.28 -0.75 4.56 4.27 1t1pB1 TYR 26 HB2 0.38 -0.08 -0.24 -0.04 3.06 3.08 1t1pB1 TYR 26 HB3 0.32 0.30 0.16 -0.04 2.98 3.72 1t1pB1 TYR 26 HD2 0.09 0.02 0.02 -0.04 7.15 7.24 1t1pB1 TYR 26 HE2 0.04 -0.02 0.01 -0.04 6.85 6.85 1t1pB1 THR 27 H 0.16 0.01 -0.09 -0.55 8.28 7.82 1t1pB1 THR 27 HA 0.08 0.13 0.46 -0.75 4.39 4.31 1t1pB1 THR 27 HB 0.26 -0.00 0.03 -0.04 4.32 4.56 1t1pB1 THR 27 HG23 0.06 -0.01 0.13 -0.04 1.22 1.36 1t1pB1 LYS 28 H 0.00 0.29 0.10 -0.55 8.42 8.26 1t1pB1 LYS 28 HA -0.07 0.19 0.82 -0.75 4.32 4.50 1t1pB1 LYS 28 HB2 -0.46 -0.08 -0.24 -0.04 1.87 1.05 1t1pB1 LYS 28 HB3 -0.13 -0.02 0.15 -0.04 1.79 1.75 1t1pB1 LYS 28 HG2 -0.05 0.12 0.05 -0.04 1.46 1.54 1t1pB1 LYS 28 HG3 -0.12 -0.01 0.04 -0.04 1.46 1.33 1t1pB1 LYS 28 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.59 1t1pB1 LYS 28 HD3 -0.08 -0.06 0.04 -0.04 1.68 1.53 1t1pB1 LYS 28 HE2 0.08 -0.06 0.04 -0.04 2.99 3.00 1t1pB1 LYS 28 HE3 0.03 0.06 0.09 -0.04 2.99 3.14 1t1pB1 PRO 29 HA 0.03 0.08 0.45 -0.51 4.44 4.49 1t1pB1 PRO 29 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 1t1pB1 PRO 29 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 1t1pB1 PRO 29 HG2 0.01 0.07 -0.08 -0.04 2.03 1.99 1t1pB1 PRO 29 HG3 0.02 0.02 -0.03 -0.04 2.03 2.01 1t1pB1 PRO 29 HD2 -0.00 0.19 -0.13 -0.04 3.68 3.70 1t1pB1 PRO 29 HD3 0.01 -0.06 -0.39 -0.04 3.65 3.17 1t1pB1 THR 30 H 0.02 0.11 0.05 -0.55 8.28 7.91 1t1pB1 THR 30 HA 0.01 0.22 0.54 -0.75 4.39 4.41 1t1pB1 THR 30 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1t1pB1 THR 30 HG23 0.01 0.01 0.03 -0.04 1.22 1.23