============================================================================= 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 11.367 9.983 -4.134 -99.200 -91.000 HIS 5 0.900 6.098 7.789 -16.517 -99.200 -91.000 HIS 10 0.900 1.765 2.603 -6.144 -99.200 -91.000 TYR 16 0.840 2.188 9.978 5.664 -99.200 -91.000 PHE 24 1.000 0.047 14.647 0.994 -99.200 -91.000 PHE 25 1.000 -0.384 22.121 -3.067 -99.200 -91.000 TYR 26 0.840 -3.834 13.660 -5.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mthD1 PHE 1 HA -0.02 -0.09 0.19 -0.75 4.62 3.94 3mthD1 PHE 1 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 3mthD1 PHE 1 HB3 -0.02 0.01 -0.03 -0.04 3.06 2.98 3mthD1 PHE 1 HD2 -0.03 0.14 -0.04 -0.04 7.28 7.30 3mthD1 PHE 1 HE2 -0.03 0.01 0.00 -0.04 7.38 7.32 3mthD1 PHE 1 HZ -0.03 -0.04 0.02 -0.04 7.32 7.22 3mthD1 VAL 2 H -0.92 0.04 0.06 -0.55 8.24 6.87 3mthD1 VAL 2 HA -0.13 0.08 0.29 -0.75 4.13 3.61 3mthD1 VAL 2 HB -0.12 -0.02 -0.15 -0.04 2.12 1.79 3mthD1 VAL 2 HG13 -0.18 0.00 -0.00 -0.04 0.97 0.74 3mthD1 VAL 2 HG23 -0.33 -0.01 -0.08 -0.04 0.95 0.50 3mthD1 ASN 3 H -0.04 0.15 0.08 -0.55 8.53 8.17 3mthD1 ASN 3 HA 0.02 0.14 0.73 -0.75 4.76 4.89 3mthD1 ASN 3 HB2 -0.00 0.07 0.10 -0.04 2.88 3.01 3mthD1 ASN 3 HB3 -0.02 -0.05 0.22 -0.04 2.79 2.90 3mthD1 ASN 3 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 3mthD1 ASN 3 HD22 -0.03 -0.04 0.00 -0.04 7.74 7.63 3mthD1 GLN 4 H -0.03 0.36 -0.01 -0.55 8.47 8.24 3mthD1 GLN 4 HA -0.14 0.11 0.47 -0.75 4.36 4.05 3mthD1 GLN 4 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 3mthD1 GLN 4 HB3 -0.06 -0.01 -0.38 -0.04 2.02 1.53 3mthD1 GLN 4 HG2 -0.03 -0.06 -0.44 -0.04 2.40 1.83 3mthD1 GLN 4 HG3 -0.01 0.32 -0.40 -0.04 2.39 2.25 3mthD1 GLN 4 HE21 -0.14 -0.03 -0.04 -0.04 6.97 6.71 3mthD1 GLN 4 HE22 -0.11 0.06 -0.04 -0.04 7.69 7.56 3mthD1 HIS 5 H -0.04 0.14 0.09 -0.55 8.41 8.06 3mthD1 HIS 5 HA 0.02 0.09 0.48 -0.75 4.63 4.47 3mthD1 HIS 5 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.34 3mthD1 HIS 5 HB3 0.01 0.02 0.00 -0.04 3.20 3.20 3mthD1 HIS 5 HD2 -0.00 -0.00 0.06 -0.04 6.97 6.98 3mthD1 HIS 5 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 3mthD1 LEU 6 H 0.07 0.25 0.17 -0.55 8.37 8.31 3mthD1 LEU 6 HA 0.06 0.13 0.78 -0.75 4.35 4.56 3mthD1 LEU 6 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 3mthD1 LEU 6 HB3 0.07 -0.06 -0.15 -0.04 1.64 1.46 3mthD1 LEU 6 HG 0.05 0.10 -0.27 -0.04 1.64 1.47 3mthD1 LEU 6 HD13 0.17 0.01 -0.02 -0.04 0.93 1.04 3mthD1 LEU 6 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 3mthD1 CYS 7 H 0.11 0.23 0.09 -0.55 8.50 8.38 3mthD1 CYS 7 HA 0.09 0.26 0.91 -0.75 4.58 5.08 3mthD1 CYS 7 HB2 0.09 -0.00 -0.06 -0.04 2.97 2.95 3mthD1 CYS 7 HB3 0.07 -0.01 0.05 -0.04 2.97 3.04 3mthD1 GLY 8 H 0.08 0.23 0.14 -0.55 8.43 8.33 3mthD1 GLY 8 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 3mthD1 GLY 8 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 3mthD1 SER 9 H -0.10 0.20 0.24 -0.55 8.46 8.25 3mthD1 SER 9 HA -0.16 0.06 0.41 -0.75 4.49 4.05 3mthD1 SER 9 HB2 -0.20 0.05 0.08 -0.04 3.95 3.84 3mthD1 SER 9 HB3 -0.14 0.04 0.13 -0.04 3.93 3.92 3mthD1 HIS 10 H -0.10 0.32 -0.10 -0.55 8.41 7.98 3mthD1 HIS 10 HA -0.03 0.09 0.48 -0.75 4.63 4.42 3mthD1 HIS 10 HB2 -0.00 0.08 0.16 -0.04 3.26 3.46 3mthD1 HIS 10 HB3 -0.01 0.03 0.04 -0.04 3.20 3.21 3mthD1 HIS 10 HD2 -0.00 0.02 0.06 -0.04 6.97 7.00 3mthD1 HIS 10 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3mthD1 LEU 11 H 0.03 0.25 -0.62 -0.55 8.37 7.48 3mthD1 LEU 11 HA 0.01 0.08 0.38 -0.75 4.35 4.06 3mthD1 LEU 11 HB2 0.05 -0.04 -0.50 -0.04 1.64 1.11 3mthD1 LEU 11 HB3 -0.03 0.17 -0.10 -0.04 1.64 1.63 3mthD1 LEU 11 HG 0.06 -0.01 -0.17 -0.04 1.64 1.48 3mthD1 LEU 11 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 3mthD1 LEU 11 HD23 0.16 0.06 0.03 -0.04 0.89 1.09 3mthD1 VAL 12 H -0.19 0.36 -0.16 -0.55 8.24 7.71 3mthD1 VAL 12 HA -0.33 0.06 0.30 -0.75 4.13 3.41 3mthD1 VAL 12 HB -0.04 0.01 0.01 -0.04 2.12 2.05 3mthD1 VAL 12 HG13 -0.53 0.03 -0.03 -0.04 0.97 0.40 3mthD1 VAL 12 HG23 -0.12 0.01 -0.02 -0.04 0.95 0.78 3mthD1 GLU 13 H -0.09 0.41 -0.29 -0.55 8.60 8.09 3mthD1 GLU 13 HA 0.01 0.04 0.44 -0.75 4.29 4.03 3mthD1 GLU 13 HB2 -0.00 0.09 0.14 -0.04 2.09 2.28 3mthD1 GLU 13 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 3mthD1 GLU 13 HG2 -0.08 0.11 0.08 -0.04 2.34 2.41 3mthD1 GLU 13 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 3mthD1 ALA 14 H -0.01 0.44 -0.20 -0.55 8.40 8.09 3mthD1 ALA 14 HA 0.11 0.02 0.46 -0.75 4.34 4.18 3mthD1 ALA 14 HB3 0.14 0.03 0.11 -0.04 1.41 1.65 3mthD1 LEU 15 H -0.20 0.49 -0.20 -0.55 8.37 7.91 3mthD1 LEU 15 HA -0.26 0.02 0.35 -0.75 4.35 3.71 3mthD1 LEU 15 HB2 -0.94 0.08 0.11 -0.04 1.64 0.85 3mthD1 LEU 15 HB3 -1.32 -0.05 -0.11 -0.04 1.64 0.12 3mthD1 LEU 15 HG -0.20 0.07 -0.00 -0.04 1.64 1.46 3mthD1 LEU 15 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 3mthD1 LEU 15 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 3mthD1 TYR 16 H -0.22 0.65 -0.13 -0.55 8.29 8.04 3mthD1 TYR 16 HA 0.10 0.00 0.36 -0.75 4.56 4.26 3mthD1 TYR 16 HB2 0.01 0.03 0.12 -0.04 3.06 3.17 3mthD1 TYR 16 HB3 -0.03 0.11 0.18 -0.04 2.98 3.21 3mthD1 TYR 16 HD2 0.17 -0.00 -0.03 -0.04 7.15 7.25 3mthD1 TYR 16 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 3mthD1 LEU 17 H 0.05 0.46 -0.16 -0.55 8.37 8.18 3mthD1 LEU 17 HA -0.11 0.02 0.49 -0.75 4.35 3.99 3mthD1 LEU 17 HB2 0.07 -0.02 0.12 -0.04 1.64 1.77 3mthD1 LEU 17 HB3 0.08 0.09 0.17 -0.04 1.64 1.93 3mthD1 LEU 17 HG 0.07 0.03 -0.27 -0.04 1.64 1.43 3mthD1 LEU 17 HD13 0.02 -0.02 0.03 -0.04 0.93 0.93 3mthD1 LEU 17 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 3mthD1 VAL 18 H -0.05 0.66 0.03 -0.55 8.24 8.33 3mthD1 VAL 18 HA -0.04 0.08 0.54 -0.75 4.13 3.95 3mthD1 VAL 18 HB -0.15 -0.04 0.10 -0.04 2.12 1.98 3mthD1 VAL 18 HG13 -0.21 0.06 0.05 -0.04 0.97 0.83 3mthD1 VAL 18 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 3mthD1 CYS 19 H -0.07 0.55 -0.11 -0.55 8.50 8.31 3mthD1 CYS 19 HA -0.01 0.03 0.42 -0.75 4.58 4.26 3mthD1 CYS 19 HB2 0.12 0.10 -0.07 -0.04 2.97 3.08 3mthD1 CYS 19 HB3 0.10 0.14 -0.06 -0.04 2.97 3.11 3mthD1 GLY 20 H -0.10 0.32 -0.31 -0.55 8.43 7.80 3mthD1 GLY 20 HA2 -0.16 0.08 0.32 -0.51 4.01 3.74 3mthD1 GLY 20 HA3 -0.06 -0.03 0.38 -0.51 4.01 3.78 3mthD1 GLU 21 H -0.03 0.11 0.22 -0.55 8.60 8.36 3mthD1 GLU 21 HA -0.01 0.08 0.39 -0.75 4.29 4.00 3mthD1 GLU 21 HB2 0.00 0.03 -0.01 -0.04 2.09 2.07 3mthD1 GLU 21 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 3mthD1 GLU 21 HG2 -0.02 -0.05 0.20 -0.04 2.34 2.43 3mthD1 GLU 21 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 3mthD1 ARG 22 H 0.01 0.37 -0.09 -0.55 8.46 8.19 3mthD1 ARG 22 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 3mthD1 ARG 22 HB2 0.05 0.17 -0.01 -0.04 1.90 2.07 3mthD1 ARG 22 HB3 0.03 -0.09 0.12 -0.04 1.80 1.81 3mthD1 ARG 22 HG2 0.01 -0.11 0.09 -0.04 1.67 1.62 3mthD1 ARG 22 HG3 0.02 0.36 0.19 -0.04 1.67 2.19 3mthD1 ARG 22 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 3mthD1 ARG 22 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 3mthD1 GLY 23 H 0.07 0.21 -0.46 -0.55 8.43 7.69 3mthD1 GLY 23 HA2 0.15 0.04 0.21 -0.51 4.01 3.90 3mthD1 GLY 23 HA3 0.03 0.10 0.53 -0.51 4.01 4.15 3mthD1 PHE 24 H -0.28 0.20 0.13 -0.55 8.34 7.84 3mthD1 PHE 24 HA 0.05 0.16 0.61 -0.75 4.62 4.69 3mthD1 PHE 24 HB2 -0.09 -0.02 -0.01 -0.04 3.15 2.98 3mthD1 PHE 24 HB3 -0.02 0.12 -0.24 -0.04 3.06 2.87 3mthD1 PHE 24 HD2 0.05 0.02 -0.42 -0.04 7.28 6.89 3mthD1 PHE 24 HE2 0.15 -0.02 -0.10 -0.04 7.38 7.37 3mthD1 PHE 24 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 3mthD1 PHE 25 H -0.15 0.25 0.13 -0.55 8.34 8.01 3mthD1 PHE 25 HA 0.03 0.18 0.95 -0.75 4.62 5.02 3mthD1 PHE 25 HB2 0.04 -0.00 0.00 -0.04 3.15 3.15 3mthD1 PHE 25 HB3 0.03 0.07 -0.09 -0.04 3.06 3.02 3mthD1 PHE 25 HD2 0.05 -0.01 -0.12 -0.04 7.28 7.15 3mthD1 PHE 25 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 3mthD1 PHE 25 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 3mthD1 TYR 26 H 0.29 0.24 0.05 -0.55 8.29 8.33 3mthD1 TYR 26 HA 0.10 0.18 0.89 -0.75 4.56 4.97 3mthD1 TYR 26 HB2 0.32 0.03 -0.08 -0.04 3.06 3.29 3mthD1 TYR 26 HB3 0.17 0.01 0.13 -0.04 2.98 3.26 3mthD1 TYR 26 HD2 0.06 0.04 -0.03 -0.04 7.15 7.19 3mthD1 TYR 26 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 3mthD1 THR 27 H -0.08 0.27 -0.10 -0.55 8.28 7.83 3mthD1 THR 27 HA -0.13 0.20 0.87 -0.75 4.39 4.58 3mthD1 THR 27 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 3mthD1 THR 27 HG23 0.09 0.01 -0.15 -0.04 1.22 1.12 3mthD1 PRO 28 HA -0.19 0.14 0.42 -0.51 4.44 4.29 3mthD1 PRO 28 HB2 -0.06 0.07 -0.04 -0.04 2.28 2.20 3mthD1 PRO 28 HB3 -0.19 -0.02 0.07 -0.04 2.02 1.84 3mthD1 PRO 28 HG2 -0.11 0.04 0.01 -0.04 2.03 1.93 3mthD1 PRO 28 HG3 -0.13 0.04 0.01 -0.04 2.03 1.91 3mthD1 PRO 28 HD2 -0.25 0.17 0.16 -0.04 3.68 3.72 3mthD1 PRO 28 HD3 -1.20 0.12 -0.23 -0.04 3.65 2.30 3mthD1 LYS 29 H -0.08 0.01 -0.29 -0.55 8.42 7.51 3mthD1 LYS 29 HA -0.02 0.11 0.55 -0.75 4.32 4.20 3mthD1 LYS 29 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 3mthD1 LYS 29 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.76 3mthD1 LYS 29 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 3mthD1 LYS 29 HG3 -0.02 0.00 0.01 -0.04 1.46 1.42 3mthD1 LYS 29 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 3mthD1 LYS 29 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 3mthD1 LYS 29 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3mthD1 LYS 29 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3mthD1 ALA 30 H -0.02 0.06 -0.29 -0.55 8.40 7.59 3mthD1 ALA 30 HA 0.00 0.07 0.14 -0.75 4.34 3.79 3mthD1 ALA 30 HB3 0.03 0.04 0.06 -0.04 1.41 1.49