============================================================================= 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 11.404 55.818 -4.642 -99.200 -91.000 HIS 5 0.900 6.343 52.321 -16.107 -99.200 -91.000 HIS 10 0.900 1.425 47.755 -5.955 -99.200 -91.000 TYR 16 0.840 1.638 55.302 5.701 -99.200 -91.000 PHE 24 1.000 -0.662 59.892 1.085 -99.200 -91.000 PHE 25 1.000 -0.366 66.833 -3.068 -99.200 -91.000 TYR 26 0.840 -3.841 58.518 -5.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkyB1 PHE 1 HA -0.02 -0.11 0.20 -0.75 4.62 3.94 3gkyB1 PHE 1 HB2 -0.02 -0.03 0.04 -0.04 3.15 3.11 3gkyB1 PHE 1 HB3 -0.02 0.02 -0.03 -0.04 3.06 2.99 3gkyB1 PHE 1 HD2 -0.02 0.06 -0.01 -0.04 7.28 7.27 3gkyB1 PHE 1 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.32 3gkyB1 PHE 1 HZ -0.03 -0.02 0.00 -0.04 7.32 7.23 3gkyB1 VAL 2 H -0.66 0.03 0.08 -0.55 8.24 7.13 3gkyB1 VAL 2 HA -0.14 0.02 0.35 -0.75 4.13 3.62 3gkyB1 VAL 2 HB -0.45 0.01 0.08 -0.04 2.12 1.71 3gkyB1 VAL 2 HG13 -0.14 -0.09 -0.13 -0.04 0.97 0.57 3gkyB1 VAL 2 HG23 -0.22 0.01 0.04 -0.04 0.95 0.74 3gkyB1 ASN 3 H -0.07 0.11 0.06 -0.55 8.53 8.08 3gkyB1 ASN 3 HA 0.01 0.21 0.81 -0.75 4.76 5.04 3gkyB1 ASN 3 HB2 -0.03 -0.06 0.20 -0.04 2.88 2.95 3gkyB1 ASN 3 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.88 3gkyB1 ASN 3 HD21 0.02 0.05 -0.00 -0.04 7.03 7.06 3gkyB1 ASN 3 HD22 -0.01 -0.10 0.03 -0.04 7.74 7.62 3gkyB1 GLN 4 H -0.08 0.26 -0.30 -0.55 8.47 7.80 3gkyB1 GLN 4 HA -0.20 0.19 0.76 -0.75 4.36 4.35 3gkyB1 GLN 4 HB2 -0.09 -0.00 -0.09 -0.04 2.15 1.93 3gkyB1 GLN 4 HB3 -0.07 -0.04 0.10 -0.04 2.02 1.97 3gkyB1 GLN 4 HG2 -0.08 0.12 -0.04 -0.04 2.40 2.35 3gkyB1 GLN 4 HG3 -0.08 -0.16 -0.43 -0.04 2.39 1.68 3gkyB1 GLN 4 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.86 3gkyB1 GLN 4 HE22 -0.07 -0.05 -0.05 -0.04 7.69 7.48 3gkyB1 HIS 5 H -0.15 0.12 0.11 -0.55 8.41 7.94 3gkyB1 HIS 5 HA 0.02 0.08 0.45 -0.75 4.63 4.43 3gkyB1 HIS 5 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 3gkyB1 HIS 5 HB3 0.02 0.01 -0.05 -0.04 3.20 3.14 3gkyB1 HIS 5 HD2 0.00 -0.00 0.05 -0.04 6.97 6.97 3gkyB1 HIS 5 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 3gkyB1 LEU 6 H 0.11 0.23 0.16 -0.55 8.37 8.33 3gkyB1 LEU 6 HA 0.06 0.12 0.82 -0.75 4.35 4.60 3gkyB1 LEU 6 HB2 0.08 0.01 0.17 -0.04 1.64 1.85 3gkyB1 LEU 6 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 3gkyB1 LEU 6 HG 0.02 0.18 -0.13 -0.04 1.64 1.67 3gkyB1 LEU 6 HD13 0.07 0.01 -0.01 -0.04 0.93 0.95 3gkyB1 LEU 6 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.65 3gkyB1 CYS 7 H 0.13 0.22 0.08 -0.55 8.50 8.39 3gkyB1 CYS 7 HA 0.08 0.28 1.00 -0.75 4.58 5.19 3gkyB1 CYS 7 HB2 0.08 0.00 -0.04 -0.04 2.97 2.97 3gkyB1 CYS 7 HB3 0.05 -0.03 0.08 -0.04 2.97 3.03 3gkyB1 GLY 8 H 0.05 0.22 0.16 -0.55 8.43 8.31 3gkyB1 GLY 8 HA2 0.01 0.13 0.36 -0.51 4.01 4.01 3gkyB1 GLY 8 HA3 -0.06 0.04 0.44 -0.51 4.01 3.93 3gkyB1 SER 9 H -0.21 0.20 0.23 -0.55 8.46 8.14 3gkyB1 SER 9 HA -0.19 0.07 0.40 -0.75 4.49 4.02 3gkyB1 SER 9 HB2 -0.16 0.05 0.11 -0.04 3.95 3.90 3gkyB1 SER 9 HB3 -0.16 0.03 0.15 -0.04 3.93 3.91 3gkyB1 HIS 10 H -0.33 0.34 -0.18 -0.55 8.41 7.70 3gkyB1 HIS 10 HA -0.04 0.08 0.48 -0.75 4.63 4.39 3gkyB1 HIS 10 HB2 -0.02 0.08 0.12 -0.04 3.26 3.41 3gkyB1 HIS 10 HB3 -0.03 0.02 0.06 -0.04 3.20 3.20 3gkyB1 HIS 10 HD2 -0.01 0.00 0.05 -0.04 6.97 6.97 3gkyB1 HIS 10 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3gkyB1 LEU 11 H -0.01 0.36 -0.56 -0.55 8.37 7.62 3gkyB1 LEU 11 HA 0.02 0.09 0.40 -0.75 4.35 4.11 3gkyB1 LEU 11 HB2 0.06 0.03 -0.33 -0.04 1.64 1.35 3gkyB1 LEU 11 HB3 -0.00 0.11 -0.07 -0.04 1.64 1.64 3gkyB1 LEU 11 HG 0.06 -0.02 -0.20 -0.04 1.64 1.44 3gkyB1 LEU 11 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 3gkyB1 LEU 11 HD23 0.16 0.04 0.01 -0.04 0.89 1.06 3gkyB1 VAL 12 H -0.20 0.29 -0.21 -0.55 8.24 7.57 3gkyB1 VAL 12 HA -0.43 0.07 0.35 -0.75 4.13 3.37 3gkyB1 VAL 12 HB -0.23 0.06 0.11 -0.04 2.12 2.01 3gkyB1 VAL 12 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 3gkyB1 VAL 12 HG23 -0.79 0.02 -0.05 -0.04 0.95 0.09 3gkyB1 GLU 13 H -0.08 0.51 -0.22 -0.55 8.60 8.26 3gkyB1 GLU 13 HA 0.02 0.04 0.43 -0.75 4.29 4.02 3gkyB1 GLU 13 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 3gkyB1 GLU 13 HB3 0.03 0.07 0.13 -0.04 1.99 2.17 3gkyB1 GLU 13 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 3gkyB1 GLU 13 HG3 0.06 -0.00 -0.19 -0.04 2.34 2.17 3gkyB1 ALA 14 H -0.02 0.45 -0.25 -0.55 8.40 8.03 3gkyB1 ALA 14 HA 0.05 0.00 0.40 -0.75 4.34 4.04 3gkyB1 ALA 14 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 3gkyB1 LEU 15 H -0.19 0.55 -0.27 -0.55 8.37 7.92 3gkyB1 LEU 15 HA -0.19 0.01 0.39 -0.75 4.35 3.81 3gkyB1 LEU 15 HB2 -0.76 0.09 0.14 -0.04 1.64 1.07 3gkyB1 LEU 15 HB3 -1.27 -0.05 -0.12 -0.04 1.64 0.17 3gkyB1 LEU 15 HG -0.19 0.05 -0.01 -0.04 1.64 1.45 3gkyB1 LEU 15 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.59 3gkyB1 LEU 15 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.65 3gkyB1 TYR 16 H -0.16 0.57 -0.14 -0.55 8.29 8.01 3gkyB1 TYR 16 HA 0.25 -0.00 0.35 -0.75 4.56 4.40 3gkyB1 TYR 16 HB2 0.11 -0.01 0.10 -0.04 3.06 3.23 3gkyB1 TYR 16 HB3 -0.01 0.10 0.20 -0.04 2.98 3.24 3gkyB1 TYR 16 HD2 0.16 0.00 -0.04 -0.04 7.15 7.23 3gkyB1 TYR 16 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 3gkyB1 LEU 17 H 0.07 0.56 -0.13 -0.55 8.37 8.32 3gkyB1 LEU 17 HA -0.15 0.03 0.49 -0.75 4.35 3.96 3gkyB1 LEU 17 HB2 0.05 0.06 0.13 -0.04 1.64 1.83 3gkyB1 LEU 17 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 3gkyB1 LEU 17 HG 0.20 0.08 0.04 -0.04 1.64 1.92 3gkyB1 LEU 17 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 3gkyB1 LEU 17 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 3gkyB1 VAL 18 H -0.01 0.65 0.00 -0.55 8.24 8.33 3gkyB1 VAL 18 HA -0.01 0.02 0.45 -0.75 4.13 3.83 3gkyB1 VAL 18 HB -0.05 0.04 0.15 -0.04 2.12 2.22 3gkyB1 VAL 18 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.71 3gkyB1 VAL 18 HG23 0.05 0.01 0.07 -0.04 0.95 1.03 3gkyB1 CYS 19 H -0.04 0.60 -0.12 -0.55 8.50 8.39 3gkyB1 CYS 19 HA -0.02 0.04 0.45 -0.75 4.58 4.30 3gkyB1 CYS 19 HB2 0.14 0.07 -0.07 -0.04 2.97 3.07 3gkyB1 CYS 19 HB3 0.07 0.10 -0.15 -0.04 2.97 2.95 3gkyB1 GLY 20 H -0.11 0.37 -0.26 -0.55 8.43 7.88 3gkyB1 GLY 20 HA2 -0.19 0.09 0.33 -0.51 4.01 3.73 3gkyB1 GLY 20 HA3 -0.08 -0.01 0.37 -0.51 4.01 3.78 3gkyB1 GLU 21 H -0.04 0.14 0.22 -0.55 8.60 8.37 3gkyB1 GLU 21 HA -0.02 0.04 0.40 -0.75 4.29 3.96 3gkyB1 GLU 21 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 3gkyB1 GLU 21 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 3gkyB1 GLU 21 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 3gkyB1 GLU 21 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 3gkyB1 ARG 22 H -0.01 0.38 -0.28 -0.55 8.46 8.00 3gkyB1 ARG 22 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 3gkyB1 ARG 22 HB2 0.01 0.28 0.14 -0.04 1.90 2.29 3gkyB1 ARG 22 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 3gkyB1 ARG 22 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 3gkyB1 ARG 22 HG3 -0.00 -0.05 0.10 -0.04 1.67 1.67 3gkyB1 ARG 22 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3gkyB1 ARG 22 HD3 0.00 -0.08 0.04 -0.04 3.22 3.13 3gkyB1 GLY 23 H 0.02 0.41 -0.49 -0.55 8.43 7.83 3gkyB1 GLY 23 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 3gkyB1 GLY 23 HA3 -0.02 0.06 0.40 -0.51 4.01 3.95 3gkyB1 PHE 24 H -0.36 0.16 0.14 -0.55 8.34 7.73 3gkyB1 PHE 24 HA -0.08 0.21 0.69 -0.75 4.62 4.68 3gkyB1 PHE 24 HB2 -0.19 -0.04 0.05 -0.04 3.15 2.93 3gkyB1 PHE 24 HB3 -0.08 0.12 -0.32 -0.04 3.06 2.74 3gkyB1 PHE 24 HD2 0.04 0.04 -0.47 -0.04 7.28 6.85 3gkyB1 PHE 24 HE2 0.17 -0.03 -0.12 -0.04 7.38 7.36 3gkyB1 PHE 24 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 3gkyB1 PHE 25 H -0.28 0.28 0.15 -0.55 8.34 7.93 3gkyB1 PHE 25 HA 0.12 0.15 0.83 -0.75 4.62 4.97 3gkyB1 PHE 25 HB2 0.08 -0.00 -0.01 -0.04 3.15 3.17 3gkyB1 PHE 25 HB3 0.06 0.07 -0.09 -0.04 3.06 3.06 3gkyB1 PHE 25 HD2 0.07 0.01 -0.18 -0.04 7.28 7.14 3gkyB1 PHE 25 HE2 0.04 0.01 -0.01 -0.04 7.38 7.39 3gkyB1 PHE 25 HZ 0.04 0.01 -0.00 -0.04 7.32 7.32 3gkyB1 TYR 26 H 0.39 0.25 0.09 -0.55 8.29 8.46 3gkyB1 TYR 26 HA 0.21 0.20 0.94 -0.75 4.56 5.15 3gkyB1 TYR 26 HB2 0.29 0.03 -0.18 -0.04 3.06 3.17 3gkyB1 TYR 26 HB3 0.27 -0.00 0.04 -0.04 2.98 3.24 3gkyB1 TYR 26 HD2 0.06 0.04 -0.11 -0.04 7.15 7.09 3gkyB1 TYR 26 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.74 3gkyB1 THR 27 H -0.29 0.32 0.04 -0.55 8.28 7.80 3gkyB1 THR 27 HA -0.17 0.20 0.84 -0.75 4.39 4.50 3gkyB1 THR 27 HB -0.02 0.06 -0.07 -0.04 4.32 4.25 3gkyB1 THR 27 HG23 0.02 0.02 -0.03 -0.04 1.22 1.18 3gkyB1 PRO 28 HA -0.24 0.16 0.56 -0.51 4.44 4.41 3gkyB1 PRO 28 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 3gkyB1 PRO 28 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 3gkyB1 PRO 28 HG2 -0.03 0.05 -0.00 -0.04 2.03 2.00 3gkyB1 PRO 28 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 3gkyB1 PRO 28 HD2 -0.10 0.12 0.21 -0.04 3.68 3.88 3gkyB1 PRO 28 HD3 -0.18 0.16 0.04 -0.04 3.65 3.63 3gkyB1 LYS 29 H -0.09 0.07 -0.32 -0.55 8.42 7.52 3gkyB1 LYS 29 HA -0.03 0.11 0.46 -0.75 4.32 4.11 3gkyB1 LYS 29 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 3gkyB1 LYS 29 HB3 -0.03 0.01 0.06 -0.04 1.79 1.78 3gkyB1 LYS 29 HG2 -0.02 0.00 0.16 -0.04 1.46 1.57 3gkyB1 LYS 29 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 3gkyB1 LYS 29 HD2 -0.01 0.00 0.03 -0.04 1.69 1.66 3gkyB1 LYS 29 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 3gkyB1 LYS 29 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 3gkyB1 LYS 29 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 3gkyB1 ALA 30 H -0.05 0.45 -0.97 -0.55 8.40 7.29 3gkyB1 ALA 30 HA -0.01 0.07 0.15 -0.75 4.34 3.81 3gkyB1 ALA 30 HB3 -0.01 0.08 -0.05 -0.04 1.41 1.39