============================================================================= 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. HIS 5 0.900 -6.622 -1.548 -6.361 -99.200 -91.000 TYR 23 0.840 6.165 4.285 -4.743 -99.200 -91.000 PHE 26 1.000 1.286 13.990 -5.686 -99.200 -91.000 PHE 27 1.000 5.781 14.669 0.636 -99.200 -91.000 PHE 30 1.000 -4.773 8.027 -4.927 -99.200 -91.000 TYR 32 0.840 -1.589 3.031 -4.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr0A17 CYS 1 H 0.01 0.00 0.15 -0.55 8.50 8.12 1mr0A17 CYS 1 HA 0.01 0.15 0.08 -0.75 4.58 4.08 1mr0A17 CYS 1 HB2 0.01 -0.16 -0.08 -0.04 2.97 2.71 1mr0A17 CYS 1 HB3 0.01 0.00 -0.06 -0.04 2.97 2.89 1mr0A17 VAL 2 H 0.02 0.08 0.33 -0.55 8.24 8.12 1mr0A17 VAL 2 HA 0.03 0.13 0.88 -0.75 4.13 4.42 1mr0A17 VAL 2 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 1mr0A17 VAL 2 HG13 0.05 -0.05 -0.12 -0.04 0.97 0.80 1mr0A17 VAL 2 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.81 1mr0A17 ARG 3 H 0.04 0.16 0.10 -0.55 8.46 8.21 1mr0A17 ARG 3 HA 0.03 0.08 0.58 -0.75 4.34 4.28 1mr0A17 ARG 3 HB2 0.04 0.07 0.03 -0.04 1.90 2.00 1mr0A17 ARG 3 HB3 0.05 -0.11 -0.06 -0.04 1.80 1.64 1mr0A17 ARG 3 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1mr0A17 ARG 3 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 1mr0A17 ARG 3 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 1mr0A17 ARG 3 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1mr0A17 LEU 4 H 0.04 0.12 0.13 -0.55 8.37 8.12 1mr0A17 LEU 4 HA 0.05 0.06 0.44 -0.75 4.35 4.14 1mr0A17 LEU 4 HB2 0.04 -0.06 0.13 -0.04 1.64 1.71 1mr0A17 LEU 4 HB3 0.05 -0.04 0.09 -0.04 1.64 1.69 1mr0A17 LEU 4 HG 0.04 0.07 -0.13 -0.04 1.64 1.57 1mr0A17 LEU 4 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1mr0A17 LEU 4 HD23 0.02 -0.04 0.02 -0.04 0.89 0.84 1mr0A17 HIS 5 H 0.11 0.03 -0.18 -0.55 8.41 7.82 1mr0A17 HIS 5 HA -0.09 0.19 0.62 -0.75 4.63 4.59 1mr0A17 HIS 5 HB2 -0.05 -0.03 0.08 -0.04 3.26 3.22 1mr0A17 HIS 5 HB3 -0.04 -0.00 0.16 -0.04 3.20 3.27 1mr0A17 HIS 5 HD2 -0.09 0.00 -0.01 -0.04 6.97 6.82 1mr0A17 HIS 5 HE1 -0.16 -0.01 -0.00 -0.04 7.75 7.53 1mr0A17 GLU 6 H 0.05 0.53 -0.78 -0.55 8.60 7.85 1mr0A17 GLU 6 HA 0.09 0.07 0.82 -0.75 4.29 4.51 1mr0A17 GLU 6 HB2 0.06 0.04 0.10 -0.04 2.09 2.24 1mr0A17 GLU 6 HB3 0.06 0.12 0.07 -0.04 1.99 2.20 1mr0A17 GLU 6 HG2 0.07 0.14 0.09 -0.04 2.34 2.59 1mr0A17 GLU 6 HG3 0.06 -0.13 -0.37 -0.04 2.34 1.87 1mr0A17 SER 7 H 0.13 0.07 0.10 -0.55 8.46 8.21 1mr0A17 SER 7 HA 0.22 0.06 0.55 -0.75 4.49 4.56 1mr0A17 SER 7 HB2 0.17 -0.04 0.20 -0.04 3.95 4.24 1mr0A17 SER 7 HB3 0.11 -0.04 0.17 -0.04 3.93 4.12 1mr0A17 CYS 8 H 0.02 0.53 0.21 -0.55 8.50 8.71 1mr0A17 CYS 8 HA 0.03 0.24 0.83 -0.75 4.58 4.92 1mr0A17 CYS 8 HB2 0.04 0.08 -0.14 -0.04 2.97 2.91 1mr0A17 CYS 8 HB3 0.01 -0.07 -0.23 -0.04 2.97 2.65 1mr0A17 LEU 9 H -0.00 0.13 0.11 -0.55 8.37 8.05 1mr0A17 LEU 9 HA -0.04 0.10 0.59 -0.75 4.35 4.24 1mr0A17 LEU 9 HB2 -0.08 0.01 0.04 -0.04 1.64 1.56 1mr0A17 LEU 9 HB3 -0.05 -0.02 0.19 -0.04 1.64 1.72 1mr0A17 LEU 9 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 1mr0A17 LEU 9 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 1mr0A17 LEU 9 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1mr0A17 GLY 10 H -0.03 0.17 0.16 -0.55 8.43 8.18 1mr0A17 GLY 10 HA2 -0.02 0.02 0.28 -0.51 4.01 3.77 1mr0A17 GLY 10 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1mr0A17 GLN 11 H -0.01 0.25 -0.56 -0.55 8.47 7.61 1mr0A17 GLN 11 HA 0.00 0.10 0.73 -0.75 4.36 4.44 1mr0A17 GLN 11 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 1mr0A17 GLN 11 HB3 0.01 -0.06 -0.32 -0.04 2.02 1.61 1mr0A17 GLN 11 HG2 0.01 0.08 0.06 -0.04 2.40 2.50 1mr0A17 GLN 11 HG3 0.01 -0.01 -0.46 -0.04 2.39 1.88 1mr0A17 GLN 11 HE21 0.03 -0.08 -0.13 -0.04 6.97 6.74 1mr0A17 GLN 11 HE22 0.02 -0.09 0.02 -0.04 7.69 7.60 1mr0A17 GLN 12 H 0.00 0.14 0.14 -0.55 8.47 8.21 1mr0A17 GLN 12 HA -0.00 0.20 0.72 -0.75 4.36 4.52 1mr0A17 GLN 12 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1mr0A17 GLN 12 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1mr0A17 GLN 12 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 1mr0A17 GLN 12 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1mr0A17 GLN 12 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1mr0A17 GLN 12 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 1mr0A17 VAL 13 H 0.01 -0.01 -0.13 -0.55 8.24 7.56 1mr0A17 VAL 13 HA 0.01 0.19 0.82 -0.75 4.13 4.39 1mr0A17 VAL 13 HB 0.01 0.11 -0.05 -0.04 2.12 2.14 1mr0A17 VAL 13 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1mr0A17 VAL 13 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.89 1mr0A17 PRO 14 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1mr0A17 PRO 14 HB2 0.01 0.05 -0.02 -0.04 2.28 2.29 1mr0A17 PRO 14 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1mr0A17 PRO 14 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 1mr0A17 PRO 14 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1mr0A17 PRO 14 HD2 0.01 0.07 0.14 -0.04 3.68 3.87 1mr0A17 PRO 14 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1mr0A17 CYS 15 H 0.02 0.21 0.09 -0.55 8.50 8.26 1mr0A17 CYS 15 HA 0.02 0.06 1.03 -0.75 4.58 4.94 1mr0A17 CYS 15 HB2 0.02 -0.03 0.08 -0.04 2.97 3.01 1mr0A17 CYS 15 HB3 0.03 0.11 0.04 -0.04 2.97 3.10 1mr0A17 CYS 16 H 0.02 0.20 0.16 -0.55 8.50 8.34 1mr0A17 CYS 16 HA 0.01 0.06 0.25 -0.75 4.58 4.14 1mr0A17 CYS 16 HB2 0.02 -0.01 -0.10 -0.04 2.97 2.85 1mr0A17 CYS 16 HB3 0.01 -0.00 -0.08 -0.04 2.97 2.86 1mr0A17 ASP 17 H 0.02 0.09 -0.62 -0.55 8.40 7.35 1mr0A17 ASP 17 HA 0.02 0.20 0.78 -0.75 4.63 4.87 1mr0A17 ASP 17 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 1mr0A17 ASP 17 HB3 0.02 0.01 -0.13 -0.04 2.70 2.56 1mr0A17 PRO 18 HA 0.01 0.16 0.55 -0.51 4.44 4.65 1mr0A17 PRO 18 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1mr0A17 PRO 18 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1mr0A17 PRO 18 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1mr0A17 PRO 18 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1mr0A17 PRO 18 HD2 0.01 -0.02 0.26 -0.04 3.68 3.89 1mr0A17 PRO 18 HD3 0.01 0.50 0.37 -0.04 3.65 4.49 1mr0A17 ALA 19 H 0.01 0.09 -0.14 -0.55 8.40 7.82 1mr0A17 ALA 19 HA 0.01 0.21 0.66 -0.75 4.34 4.47 1mr0A17 ALA 19 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1mr0A17 ALA 20 H 0.02 0.21 -0.92 -0.55 8.40 7.16 1mr0A17 ALA 20 HA 0.03 0.40 0.70 -0.75 4.34 4.72 1mr0A17 ALA 20 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1mr0A17 THR 21 H 0.06 0.20 -0.01 -0.55 8.28 7.99 1mr0A17 THR 21 HA 0.04 0.21 0.79 -0.75 4.39 4.68 1mr0A17 THR 21 HB 0.07 -0.02 0.10 -0.04 4.32 4.42 1mr0A17 THR 21 HG23 0.00 0.07 -0.09 -0.04 1.22 1.16 1mr0A17 CYS 22 H 0.05 0.21 -0.01 -0.55 8.50 8.20 1mr0A17 CYS 22 HA 0.06 0.22 0.32 -0.75 4.58 4.43 1mr0A17 CYS 22 HB2 0.03 -0.00 0.01 -0.04 2.97 2.97 1mr0A17 CYS 22 HB3 0.03 -0.01 0.16 -0.04 2.97 3.11 1mr0A17 TYR 23 H 0.12 0.69 0.70 -0.55 8.29 9.25 1mr0A17 TYR 23 HA -0.06 0.16 0.89 -0.75 4.56 4.80 1mr0A17 TYR 23 HB2 -0.01 -0.00 -0.14 -0.04 3.06 2.86 1mr0A17 TYR 23 HB3 0.00 0.04 0.03 -0.04 2.98 3.02 1mr0A17 TYR 23 HD2 -0.00 -0.05 -0.06 -0.04 7.15 6.99 1mr0A17 TYR 23 HE2 0.02 -0.08 -0.04 -0.04 6.85 6.71 1mr0A17 CYS 24 H -0.79 0.26 0.17 -0.55 8.50 7.59 1mr0A17 CYS 24 HA -0.72 0.19 1.28 -0.75 4.58 4.58 1mr0A17 CYS 24 HB2 -0.31 0.11 -0.28 -0.04 2.97 2.44 1mr0A17 CYS 24 HB3 -0.33 -0.10 -0.51 -0.04 2.97 1.98 1mr0A17 ARG 25 H -0.34 0.27 0.25 -0.55 8.46 8.08 1mr0A17 ARG 25 HA -0.03 0.09 0.45 -0.75 4.34 4.10 1mr0A17 ARG 25 HB2 0.15 0.01 0.12 -0.04 1.90 2.14 1mr0A17 ARG 25 HB3 0.16 -0.11 0.17 -0.04 1.80 1.98 1mr0A17 ARG 25 HG2 0.19 0.04 0.05 -0.04 1.67 1.91 1mr0A17 ARG 25 HG3 0.16 -0.01 0.00 -0.04 1.67 1.78 1mr0A17 ARG 25 HD2 0.26 0.04 -0.57 -0.04 3.22 2.92 1mr0A17 ARG 25 HD3 0.23 -0.01 -0.10 -0.04 3.22 3.30 1mr0A17 PHE 26 H 0.14 -0.06 -0.05 -0.55 8.34 7.81 1mr0A17 PHE 26 HA 0.05 0.22 0.59 -0.75 4.62 4.73 1mr0A17 PHE 26 HB2 0.07 -0.02 0.10 -0.04 3.15 3.25 1mr0A17 PHE 26 HB3 0.01 -0.13 -0.01 -0.04 3.06 2.89 1mr0A17 PHE 26 HD2 0.07 -0.02 -0.01 -0.04 7.28 7.28 1mr0A17 PHE 26 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 1mr0A17 PHE 26 HZ 0.02 0.04 0.01 -0.04 7.32 7.34 1mr0A17 PHE 27 H -0.15 0.05 0.06 -0.55 8.34 7.75 1mr0A17 PHE 27 HA -0.13 0.22 0.53 -0.75 4.62 4.48 1mr0A17 PHE 27 HB2 -0.33 0.03 0.10 -0.04 3.15 2.91 1mr0A17 PHE 27 HB3 -0.07 -0.15 0.17 -0.04 3.06 2.97 1mr0A17 PHE 27 HD2 -0.05 -0.01 -0.00 -0.04 7.28 7.18 1mr0A17 PHE 27 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1mr0A17 PHE 27 HZ -0.02 0.01 -0.02 -0.04 7.32 7.23 1mr0A17 ASN 28 H 0.27 0.08 -0.09 -0.55 8.53 8.25 1mr0A17 ASN 28 HA -0.19 0.22 0.64 -0.75 4.76 4.68 1mr0A17 ASN 28 HB2 -0.56 0.01 -0.18 -0.04 2.88 2.11 1mr0A17 ASN 28 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.93 1mr0A17 ASN 28 HD21 -0.40 0.13 0.02 -0.04 7.03 6.74 1mr0A17 ASN 28 HD22 -0.19 -0.02 -0.00 -0.04 7.74 7.49 1mr0A17 ALA 29 H -0.04 0.12 -0.34 -0.55 8.40 7.60 1mr0A17 ALA 29 HA -0.11 0.23 0.66 -0.75 4.34 4.37 1mr0A17 ALA 29 HB3 -0.17 0.02 0.00 -0.04 1.41 1.22 1mr0A17 PHE 30 H -0.01 0.08 0.07 -0.55 8.34 7.92 1mr0A17 PHE 30 HA -0.03 0.19 0.65 -0.75 4.62 4.68 1mr0A17 PHE 30 HB2 -0.01 -0.12 0.24 -0.04 3.15 3.22 1mr0A17 PHE 30 HB3 0.12 0.05 0.11 -0.04 3.06 3.30 1mr0A17 PHE 30 HD2 0.11 0.00 0.02 -0.04 7.28 7.37 1mr0A17 PHE 30 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1mr0A17 PHE 30 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1mr0A17 CYS 31 H -0.11 0.35 0.19 -0.55 8.50 8.38 1mr0A17 CYS 31 HA -0.65 0.27 0.93 -0.75 4.58 4.37 1mr0A17 CYS 31 HB2 -0.20 -0.05 -0.26 -0.04 2.97 2.43 1mr0A17 CYS 31 HB3 -0.14 -0.12 -0.00 -0.04 2.97 2.67 1mr0A17 TYR 32 H -0.64 0.70 0.20 -0.55 8.29 8.01 1mr0A17 TYR 32 HA -0.00 0.04 0.64 -0.75 4.56 4.48 1mr0A17 TYR 32 HB2 -0.07 0.23 -0.05 -0.04 3.06 3.14 1mr0A17 TYR 32 HB3 -0.04 -0.07 -0.30 -0.04 2.98 2.54 1mr0A17 TYR 32 HD2 -0.01 0.05 -0.28 -0.04 7.15 6.86 1mr0A17 TYR 32 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.65 1mr0A17 CYS 33 H 0.15 0.38 0.08 -0.55 8.50 8.56 1mr0A17 CYS 33 HA 0.10 0.05 0.40 -0.75 4.58 4.37 1mr0A17 CYS 33 HB2 0.07 0.23 0.10 -0.04 2.97 3.32 1mr0A17 CYS 33 HB3 0.06 -0.08 -0.02 -0.04 2.97 2.89 1mr0A17 ARG 34 H 0.13 0.64 0.19 -0.55 8.46 8.86 1mr0A17 ARG 34 HA 0.08 0.24 0.67 -0.75 4.34 4.58 1mr0A17 ARG 34 HB2 0.23 0.02 -0.02 -0.04 1.90 2.08 1mr0A17 ARG 34 HB3 0.16 0.11 0.16 -0.04 1.80 2.19 1mr0A17 ARG 34 HG2 0.10 0.01 0.01 -0.04 1.67 1.75 1mr0A17 ARG 34 HG3 0.06 0.00 0.04 -0.04 1.67 1.73 1mr0A17 ARG 34 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1mr0A17 ARG 34 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23