============================================================================= 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 -6.350 -1.640 -6.439 -99.200 -91.000 TYR 23 0.840 6.382 2.564 -6.032 -99.200 -91.000 PHE 26 1.000 1.958 14.426 -5.331 -99.200 -91.000 PHE 27 1.000 6.571 14.539 0.571 -99.200 -91.000 PHE 30 1.000 -3.838 8.443 -5.712 -99.200 -91.000 TYR 32 0.840 -1.678 2.994 -4.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr0A12 CYS 1 H 0.01 0.00 0.05 -0.55 8.50 8.01 1mr0A12 CYS 1 HA 0.01 0.07 0.10 -0.75 4.58 4.01 1mr0A12 CYS 1 HB2 0.02 -0.17 -0.01 -0.04 2.97 2.76 1mr0A12 CYS 1 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 1mr0A12 VAL 2 H 0.02 0.14 0.36 -0.55 8.24 8.21 1mr0A12 VAL 2 HA 0.03 0.12 0.90 -0.75 4.13 4.42 1mr0A12 VAL 2 HB 0.03 0.11 -0.22 -0.04 2.12 2.00 1mr0A12 VAL 2 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 1mr0A12 VAL 2 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1mr0A12 ARG 3 H 0.04 0.16 0.09 -0.55 8.46 8.20 1mr0A12 ARG 3 HA 0.04 0.05 0.52 -0.75 4.34 4.19 1mr0A12 ARG 3 HB2 0.04 0.08 0.03 -0.04 1.90 2.01 1mr0A12 ARG 3 HB3 0.06 -0.12 -0.01 -0.04 1.80 1.68 1mr0A12 ARG 3 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1mr0A12 ARG 3 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1mr0A12 ARG 3 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1mr0A12 ARG 3 HD3 0.02 0.04 -0.03 -0.04 3.22 3.20 1mr0A12 LEU 4 H 0.05 0.11 0.15 -0.55 8.37 8.13 1mr0A12 LEU 4 HA 0.05 0.10 0.52 -0.75 4.35 4.28 1mr0A12 LEU 4 HB2 0.04 -0.07 0.16 -0.04 1.64 1.74 1mr0A12 LEU 4 HB3 0.07 -0.03 0.11 -0.04 1.64 1.75 1mr0A12 LEU 4 HG 0.04 0.07 -0.01 -0.04 1.64 1.70 1mr0A12 LEU 4 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1mr0A12 LEU 4 HD23 0.03 -0.05 0.01 -0.04 0.89 0.84 1mr0A12 HIS 5 H 0.13 0.04 -0.07 -0.55 8.41 7.97 1mr0A12 HIS 5 HA -0.02 0.17 0.57 -0.75 4.63 4.60 1mr0A12 HIS 5 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 1mr0A12 HIS 5 HB3 -0.03 0.01 0.18 -0.04 3.20 3.32 1mr0A12 HIS 5 HD2 -0.10 -0.01 0.04 -0.04 6.97 6.86 1mr0A12 HIS 5 HE1 -0.10 0.01 -0.01 -0.04 7.75 7.60 1mr0A12 GLU 6 H 0.07 0.51 -0.89 -0.55 8.60 7.75 1mr0A12 GLU 6 HA 0.07 0.12 0.90 -0.75 4.29 4.62 1mr0A12 GLU 6 HB2 0.06 0.14 0.03 -0.04 2.09 2.27 1mr0A12 GLU 6 HB3 0.06 0.14 0.04 -0.04 1.99 2.19 1mr0A12 GLU 6 HG2 0.06 0.14 0.01 -0.04 2.34 2.51 1mr0A12 GLU 6 HG3 0.06 -0.15 -0.41 -0.04 2.34 1.80 1mr0A12 SER 7 H 0.09 0.09 0.08 -0.55 8.46 8.18 1mr0A12 SER 7 HA 0.30 0.07 0.59 -0.75 4.49 4.69 1mr0A12 SER 7 HB2 0.21 -0.02 0.18 -0.04 3.95 4.28 1mr0A12 SER 7 HB3 0.11 -0.03 0.14 -0.04 3.93 4.11 1mr0A12 CYS 8 H 0.11 0.52 0.12 -0.55 8.50 8.71 1mr0A12 CYS 8 HA 0.05 0.26 0.82 -0.75 4.58 4.95 1mr0A12 CYS 8 HB2 0.05 0.10 -0.19 -0.04 2.97 2.89 1mr0A12 CYS 8 HB3 0.03 -0.02 -0.22 -0.04 2.97 2.72 1mr0A12 LEU 9 H 0.07 0.12 0.05 -0.55 8.37 8.05 1mr0A12 LEU 9 HA 0.00 0.05 0.43 -0.75 4.35 4.08 1mr0A12 LEU 9 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 1mr0A12 LEU 9 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1mr0A12 LEU 9 HG 0.05 0.01 0.09 -0.04 1.64 1.74 1mr0A12 LEU 9 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 1mr0A12 LEU 9 HD23 0.09 0.00 -0.00 -0.04 0.89 0.94 1mr0A12 GLY 10 H -0.01 0.17 0.25 -0.55 8.43 8.30 1mr0A12 GLY 10 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 1mr0A12 GLY 10 HA3 0.00 0.05 0.42 -0.51 4.01 3.97 1mr0A12 GLN 11 H 0.01 0.41 -0.14 -0.55 8.47 8.20 1mr0A12 GLN 11 HA 0.02 0.04 0.43 -0.75 4.36 4.10 1mr0A12 GLN 11 HB2 0.02 0.01 0.01 -0.04 2.15 2.16 1mr0A12 GLN 11 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 1mr0A12 GLN 11 HG2 0.01 -0.09 0.01 -0.04 2.40 2.28 1mr0A12 GLN 11 HG3 0.01 0.06 -0.47 -0.04 2.39 1.95 1mr0A12 GLN 11 HE21 0.02 -0.11 -0.07 -0.04 6.97 6.77 1mr0A12 GLN 11 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1mr0A12 GLN 12 H 0.01 0.10 0.18 -0.55 8.47 8.21 1mr0A12 GLN 12 HA 0.00 0.18 0.73 -0.75 4.36 4.52 1mr0A12 GLN 12 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 1mr0A12 GLN 12 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.95 1mr0A12 GLN 12 HG2 0.00 0.01 0.10 -0.04 2.40 2.48 1mr0A12 GLN 12 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 1mr0A12 GLN 12 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1mr0A12 GLN 12 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 1mr0A12 VAL 13 H 0.01 0.01 -0.01 -0.55 8.24 7.70 1mr0A12 VAL 13 HA 0.01 0.22 0.89 -0.75 4.13 4.49 1mr0A12 VAL 13 HB 0.01 0.08 -0.06 -0.04 2.12 2.11 1mr0A12 VAL 13 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1mr0A12 VAL 13 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1mr0A12 PRO 14 HA 0.01 0.15 0.43 -0.51 4.44 4.52 1mr0A12 PRO 14 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 1mr0A12 PRO 14 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1mr0A12 PRO 14 HG2 0.01 0.01 -0.03 -0.04 2.03 1.97 1mr0A12 PRO 14 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1mr0A12 PRO 14 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1mr0A12 PRO 14 HD3 0.01 0.20 0.20 -0.04 3.65 4.01 1mr0A12 CYS 15 H 0.01 0.19 0.10 -0.55 8.50 8.26 1mr0A12 CYS 15 HA 0.02 0.10 0.91 -0.75 4.58 4.86 1mr0A12 CYS 15 HB2 0.03 -0.03 0.01 -0.04 2.97 2.93 1mr0A12 CYS 15 HB3 0.02 0.17 0.08 -0.04 2.97 3.20 1mr0A12 CYS 16 H 0.02 0.26 0.18 -0.55 8.50 8.42 1mr0A12 CYS 16 HA 0.01 0.07 0.28 -0.75 4.58 4.19 1mr0A12 CYS 16 HB2 0.02 -0.02 -0.04 -0.04 2.97 2.89 1mr0A12 CYS 16 HB3 0.02 -0.01 -0.09 -0.04 2.97 2.84 1mr0A12 ASP 17 H 0.02 0.11 -0.25 -0.55 8.40 7.73 1mr0A12 ASP 17 HA 0.02 0.16 0.59 -0.75 4.63 4.64 1mr0A12 ASP 17 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 1mr0A12 ASP 17 HB3 0.02 -0.07 -0.10 -0.04 2.70 2.51 1mr0A12 PRO 18 HA 0.01 0.21 0.54 -0.51 4.44 4.70 1mr0A12 PRO 18 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1mr0A12 PRO 18 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1mr0A12 PRO 18 HG2 0.01 -0.01 0.09 -0.04 2.03 2.09 1mr0A12 PRO 18 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1mr0A12 PRO 18 HD2 0.01 -0.03 0.26 -0.04 3.68 3.87 1mr0A12 PRO 18 HD3 0.01 0.39 0.40 -0.04 3.65 4.41 1mr0A12 ALA 19 H 0.01 0.07 -0.11 -0.55 8.40 7.83 1mr0A12 ALA 19 HA 0.01 0.18 0.54 -0.75 4.34 4.32 1mr0A12 ALA 19 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1mr0A12 ALA 20 H 0.02 0.17 -0.92 -0.55 8.40 7.12 1mr0A12 ALA 20 HA 0.03 0.04 0.57 -0.75 4.34 4.22 1mr0A12 ALA 20 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 1mr0A12 THR 21 H 0.05 0.17 0.10 -0.55 8.28 8.04 1mr0A12 THR 21 HA 0.03 0.13 0.84 -0.75 4.39 4.64 1mr0A12 THR 21 HB 0.06 0.14 -0.07 -0.04 4.32 4.41 1mr0A12 THR 21 HG23 0.14 -0.03 -0.24 -0.04 1.22 1.06 1mr0A12 CYS 22 H 0.02 0.17 0.08 -0.55 8.50 8.22 1mr0A12 CYS 22 HA 0.02 0.22 0.42 -0.75 4.58 4.49 1mr0A12 CYS 22 HB2 0.00 0.00 0.11 -0.04 2.97 3.04 1mr0A12 CYS 22 HB3 -0.02 -0.01 0.20 -0.04 2.97 3.10 1mr0A12 TYR 23 H 0.07 0.53 0.68 -0.55 8.29 9.02 1mr0A12 TYR 23 HA -0.09 0.16 0.87 -0.75 4.56 4.74 1mr0A12 TYR 23 HB2 -0.06 0.15 0.08 -0.04 3.06 3.18 1mr0A12 TYR 23 HB3 -0.14 -0.12 0.07 -0.04 2.98 2.74 1mr0A12 TYR 23 HD2 -0.08 -0.03 -0.24 -0.04 7.15 6.76 1mr0A12 TYR 23 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 1mr0A12 CYS 24 H -0.32 0.29 0.18 -0.55 8.50 8.11 1mr0A12 CYS 24 HA -0.16 0.16 1.24 -0.75 4.58 5.06 1mr0A12 CYS 24 HB2 -0.06 0.20 0.03 -0.04 2.97 3.11 1mr0A12 CYS 24 HB3 -0.03 -0.09 -0.04 -0.04 2.97 2.77 1mr0A12 ARG 25 H 0.06 0.24 0.21 -0.55 8.46 8.41 1mr0A12 ARG 25 HA 0.20 0.08 0.46 -0.75 4.34 4.33 1mr0A12 ARG 25 HB2 0.10 0.01 0.09 -0.04 1.90 2.05 1mr0A12 ARG 25 HB3 0.26 -0.11 0.19 -0.04 1.80 2.11 1mr0A12 ARG 25 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.66 1mr0A12 ARG 25 HG3 0.09 -0.03 -0.28 -0.04 1.67 1.41 1mr0A12 ARG 25 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1mr0A12 ARG 25 HD3 0.05 0.05 0.03 -0.04 3.22 3.31 1mr0A12 PHE 26 H 0.35 -0.07 0.02 -0.55 8.34 8.09 1mr0A12 PHE 26 HA 0.13 0.26 0.71 -0.75 4.62 4.96 1mr0A12 PHE 26 HB2 0.18 -0.00 0.07 -0.04 3.15 3.36 1mr0A12 PHE 26 HB3 0.11 -0.15 0.02 -0.04 3.06 2.99 1mr0A12 PHE 26 HD2 0.11 0.07 0.05 -0.04 7.28 7.47 1mr0A12 PHE 26 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 1mr0A12 PHE 26 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1mr0A12 PHE 27 H 0.18 0.07 0.07 -0.55 8.34 8.11 1mr0A12 PHE 27 HA 0.04 0.21 0.54 -0.75 4.62 4.66 1mr0A12 PHE 27 HB2 -0.23 -0.02 0.15 -0.04 3.15 3.01 1mr0A12 PHE 27 HB3 -0.20 -0.03 0.10 -0.04 3.06 2.89 1mr0A12 PHE 27 HD2 -0.01 -0.00 -0.04 -0.04 7.28 7.18 1mr0A12 PHE 27 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1mr0A12 PHE 27 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 1mr0A12 ASN 28 H -0.01 0.09 -0.08 -0.55 8.53 7.98 1mr0A12 ASN 28 HA -0.01 0.20 0.65 -0.75 4.76 4.84 1mr0A12 ASN 28 HB2 0.04 0.01 -0.18 -0.04 2.88 2.71 1mr0A12 ASN 28 HB3 -0.01 0.01 0.19 -0.04 2.79 2.94 1mr0A12 ASN 28 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1mr0A12 ASN 28 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1mr0A12 ALA 29 H 0.04 -0.03 -0.13 -0.55 8.40 7.74 1mr0A12 ALA 29 HA -0.11 0.21 0.60 -0.75 4.34 4.28 1mr0A12 ALA 29 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.16 1mr0A12 PHE 30 H 0.19 -0.00 0.01 -0.55 8.34 7.98 1mr0A12 PHE 30 HA 0.33 0.26 0.94 -0.75 4.62 5.40 1mr0A12 PHE 30 HB2 0.20 -0.17 0.18 -0.04 3.15 3.31 1mr0A12 PHE 30 HB3 0.29 0.03 0.08 -0.04 3.06 3.42 1mr0A12 PHE 30 HD2 0.25 -0.02 0.03 -0.04 7.28 7.51 1mr0A12 PHE 30 HE2 0.08 0.02 -0.02 -0.04 7.38 7.43 1mr0A12 PHE 30 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 1mr0A12 CYS 31 H 0.33 0.28 0.05 -0.55 8.50 8.61 1mr0A12 CYS 31 HA -0.39 0.39 1.00 -0.75 4.58 4.83 1mr0A12 CYS 31 HB2 -0.02 -0.03 -0.29 -0.04 2.97 2.59 1mr0A12 CYS 31 HB3 0.01 -0.15 0.02 -0.04 2.97 2.80 1mr0A12 TYR 32 H -0.56 0.71 0.26 -0.55 8.29 8.15 1mr0A12 TYR 32 HA 0.03 0.04 0.62 -0.75 4.56 4.50 1mr0A12 TYR 32 HB2 -0.05 0.19 -0.06 -0.04 3.06 3.09 1mr0A12 TYR 32 HB3 -0.01 -0.05 -0.31 -0.04 2.98 2.57 1mr0A12 TYR 32 HD2 -0.01 0.09 -0.42 -0.04 7.15 6.77 1mr0A12 TYR 32 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.82 1mr0A12 CYS 33 H 0.16 0.35 0.08 -0.55 8.50 8.55 1mr0A12 CYS 33 HA 0.07 0.12 0.59 -0.75 4.58 4.59 1mr0A12 CYS 33 HB2 0.07 0.26 0.36 -0.04 2.97 3.62 1mr0A12 CYS 33 HB3 0.05 -0.19 0.01 -0.04 2.97 2.81 1mr0A12 ARG 34 H 0.07 0.89 0.27 -0.55 8.46 9.13 1mr0A12 ARG 34 HA 0.03 0.26 0.85 -0.75 4.34 4.73 1mr0A12 ARG 34 HB2 0.02 -0.01 -0.11 -0.04 1.90 1.75 1mr0A12 ARG 34 HB3 -0.11 0.03 0.08 -0.04 1.80 1.77 1mr0A12 ARG 34 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 1mr0A12 ARG 34 HG3 -0.10 -0.02 -0.04 -0.04 1.67 1.47 1mr0A12 ARG 34 HD2 -0.19 -0.00 0.01 -0.04 3.22 2.99 1mr0A12 ARG 34 HD3 -0.08 0.02 0.06 -0.04 3.22 3.17