============================================================================= 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 -6.733 -1.961 -6.292 -99.200 -91.000 TYR 23 0.840 6.301 2.366 -5.517 -99.200 -91.000 PHE 26 1.000 1.340 14.039 -6.298 -99.200 -91.000 PHE 27 1.000 6.981 15.031 -1.544 -99.200 -91.000 PHE 30 1.000 -4.195 8.182 -5.695 -99.200 -91.000 TYR 32 0.840 -1.713 2.789 -4.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr0A9 CYS 1 H 0.01 0.00 0.03 -0.55 8.50 7.99 1mr0A9 CYS 1 HA 0.02 0.07 0.09 -0.75 4.58 4.01 1mr0A9 CYS 1 HB2 0.02 -0.06 -0.36 -0.04 2.97 2.52 1mr0A9 CYS 1 HB3 0.01 -0.02 -0.16 -0.04 2.97 2.76 1mr0A9 VAL 2 H 0.03 0.56 0.18 -0.55 8.24 8.45 1mr0A9 VAL 2 HA 0.03 0.16 0.92 -0.75 4.13 4.49 1mr0A9 VAL 2 HB 0.04 -0.05 -0.02 -0.04 2.12 2.05 1mr0A9 VAL 2 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 1mr0A9 VAL 2 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 1mr0A9 ARG 3 H 0.04 0.18 0.13 -0.55 8.46 8.26 1mr0A9 ARG 3 HA 0.04 0.03 0.56 -0.75 4.34 4.21 1mr0A9 ARG 3 HB2 0.05 0.08 -0.00 -0.04 1.90 1.98 1mr0A9 ARG 3 HB3 0.05 -0.11 0.02 -0.04 1.80 1.72 1mr0A9 ARG 3 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 1mr0A9 ARG 3 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.58 1mr0A9 ARG 3 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 1mr0A9 ARG 3 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1mr0A9 LEU 4 H 0.04 0.12 0.15 -0.55 8.37 8.13 1mr0A9 LEU 4 HA 0.04 0.18 0.47 -0.75 4.35 4.29 1mr0A9 LEU 4 HB2 0.02 -0.09 0.16 -0.04 1.64 1.69 1mr0A9 LEU 4 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1mr0A9 LEU 4 HG 0.02 0.27 0.08 -0.04 1.64 1.96 1mr0A9 LEU 4 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1mr0A9 LEU 4 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 1mr0A9 HIS 5 H 0.11 0.01 -0.32 -0.55 8.41 7.66 1mr0A9 HIS 5 HA -0.07 0.19 0.70 -0.75 4.63 4.70 1mr0A9 HIS 5 HB2 -0.02 -0.04 0.06 -0.04 3.26 3.22 1mr0A9 HIS 5 HB3 -0.02 0.01 0.18 -0.04 3.20 3.33 1mr0A9 HIS 5 HD2 -0.03 -0.00 -0.00 -0.04 6.97 6.88 1mr0A9 HIS 5 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.58 1mr0A9 GLU 6 H 0.11 0.45 -0.57 -0.55 8.60 8.05 1mr0A9 GLU 6 HA 0.10 0.07 0.80 -0.75 4.29 4.51 1mr0A9 GLU 6 HB2 0.07 0.03 0.11 -0.04 2.09 2.25 1mr0A9 GLU 6 HB3 0.06 0.12 0.07 -0.04 1.99 2.20 1mr0A9 GLU 6 HG2 0.04 0.13 0.16 -0.04 2.34 2.63 1mr0A9 GLU 6 HG3 0.05 -0.11 -0.22 -0.04 2.34 2.02 1mr0A9 SER 7 H 0.13 0.09 0.12 -0.55 8.46 8.25 1mr0A9 SER 7 HA 0.24 0.07 0.60 -0.75 4.49 4.64 1mr0A9 SER 7 HB2 0.08 -0.00 0.23 -0.04 3.95 4.22 1mr0A9 SER 7 HB3 0.06 -0.02 0.17 -0.04 3.93 4.10 1mr0A9 CYS 8 H 0.02 0.52 0.15 -0.55 8.50 8.65 1mr0A9 CYS 8 HA 0.04 0.25 0.80 -0.75 4.58 4.92 1mr0A9 CYS 8 HB2 0.06 0.07 -0.25 -0.04 2.97 2.81 1mr0A9 CYS 8 HB3 0.03 0.00 -0.23 -0.04 2.97 2.73 1mr0A9 LEU 9 H -0.00 0.09 0.06 -0.55 8.37 7.97 1mr0A9 LEU 9 HA -0.01 -0.01 0.34 -0.75 4.35 3.91 1mr0A9 LEU 9 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 1mr0A9 LEU 9 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.64 1mr0A9 LEU 9 HG -0.05 -0.04 0.16 -0.04 1.64 1.66 1mr0A9 LEU 9 HD13 -0.04 0.03 0.09 -0.04 0.93 0.96 1mr0A9 LEU 9 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1mr0A9 GLY 10 H 0.00 0.08 0.24 -0.55 8.43 8.21 1mr0A9 GLY 10 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1mr0A9 GLY 10 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1mr0A9 GLN 11 H 0.01 0.41 -0.01 -0.55 8.47 8.34 1mr0A9 GLN 11 HA 0.01 0.04 0.43 -0.75 4.36 4.09 1mr0A9 GLN 11 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 1mr0A9 GLN 11 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1mr0A9 GLN 11 HG2 0.02 -0.09 0.04 -0.04 2.40 2.33 1mr0A9 GLN 11 HG3 0.02 0.08 -0.40 -0.04 2.39 2.05 1mr0A9 GLN 11 HE21 0.03 -0.11 -0.05 -0.04 6.97 6.80 1mr0A9 GLN 11 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 1mr0A9 GLN 12 H 0.01 0.10 0.19 -0.55 8.47 8.22 1mr0A9 GLN 12 HA 0.01 0.19 0.73 -0.75 4.36 4.54 1mr0A9 GLN 12 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1mr0A9 GLN 12 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.95 1mr0A9 GLN 12 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 1mr0A9 GLN 12 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1mr0A9 GLN 12 HE21 0.01 0.02 0.07 -0.04 6.97 7.03 1mr0A9 GLN 12 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 1mr0A9 VAL 13 H 0.01 0.01 -0.02 -0.55 8.24 7.70 1mr0A9 VAL 13 HA 0.01 0.25 0.91 -0.75 4.13 4.55 1mr0A9 VAL 13 HB 0.01 0.06 -0.02 -0.04 2.12 2.13 1mr0A9 VAL 13 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1mr0A9 VAL 13 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1mr0A9 PRO 14 HA 0.02 0.11 0.47 -0.51 4.44 4.54 1mr0A9 PRO 14 HB2 0.01 0.16 -0.01 -0.04 2.28 2.40 1mr0A9 PRO 14 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1mr0A9 PRO 14 HG2 0.01 0.05 -0.02 -0.04 2.03 2.04 1mr0A9 PRO 14 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1mr0A9 PRO 14 HD2 0.01 0.04 0.16 -0.04 3.68 3.86 1mr0A9 PRO 14 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1mr0A9 CYS 15 H 0.02 0.15 0.12 -0.55 8.50 8.24 1mr0A9 CYS 15 HA 0.03 0.06 0.62 -0.75 4.58 4.54 1mr0A9 CYS 15 HB2 0.03 0.15 0.10 -0.04 2.97 3.21 1mr0A9 CYS 15 HB3 0.03 -0.08 0.01 -0.04 2.97 2.89 1mr0A9 CYS 16 H 0.03 0.70 0.03 -0.55 8.50 8.72 1mr0A9 CYS 16 HA 0.02 0.07 0.22 -0.75 4.58 4.13 1mr0A9 CYS 16 HB2 0.02 -0.12 -0.20 -0.04 2.97 2.64 1mr0A9 CYS 16 HB3 0.02 -0.01 -0.12 -0.04 2.97 2.82 1mr0A9 ASP 17 H 0.02 0.04 -0.21 -0.55 8.40 7.71 1mr0A9 ASP 17 HA 0.01 0.22 0.70 -0.75 4.63 4.80 1mr0A9 ASP 17 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.65 1mr0A9 ASP 17 HB3 0.01 -0.07 -0.09 -0.04 2.70 2.52 1mr0A9 PRO 18 HA 0.01 0.20 0.54 -0.51 4.44 4.68 1mr0A9 PRO 18 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1mr0A9 PRO 18 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1mr0A9 PRO 18 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1mr0A9 PRO 18 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1mr0A9 PRO 18 HD2 0.01 0.01 0.21 -0.04 3.68 3.86 1mr0A9 PRO 18 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 1mr0A9 ALA 19 H 0.00 0.07 -0.16 -0.55 8.40 7.77 1mr0A9 ALA 19 HA -0.01 0.19 0.59 -0.75 4.34 4.36 1mr0A9 ALA 19 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1mr0A9 ALA 20 H 0.01 0.27 -0.98 -0.55 8.40 7.16 1mr0A9 ALA 20 HA 0.01 0.44 0.76 -0.75 4.34 4.80 1mr0A9 ALA 20 HB3 0.03 0.01 -0.14 -0.04 1.41 1.27 1mr0A9 THR 21 H 0.04 0.17 0.12 -0.55 8.28 8.07 1mr0A9 THR 21 HA 0.04 0.16 0.79 -0.75 4.39 4.63 1mr0A9 THR 21 HB -0.01 0.08 -0.16 -0.04 4.32 4.19 1mr0A9 THR 21 HG23 0.07 -0.02 -0.27 -0.04 1.22 0.95 1mr0A9 CYS 22 H 0.06 0.19 0.09 -0.55 8.50 8.29 1mr0A9 CYS 22 HA 0.07 0.16 0.39 -0.75 4.58 4.45 1mr0A9 CYS 22 HB2 0.04 0.01 0.14 -0.04 2.97 3.12 1mr0A9 CYS 22 HB3 0.04 0.00 0.21 -0.04 2.97 3.18 1mr0A9 TYR 23 H 0.18 0.57 0.69 -0.55 8.29 9.18 1mr0A9 TYR 23 HA -0.01 0.18 0.91 -0.75 4.56 4.88 1mr0A9 TYR 23 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 1mr0A9 TYR 23 HB3 0.07 -0.08 0.08 -0.04 2.98 3.01 1mr0A9 TYR 23 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 1mr0A9 TYR 23 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1mr0A9 CYS 24 H -0.53 0.29 0.18 -0.55 8.50 7.89 1mr0A9 CYS 24 HA -0.32 0.16 1.23 -0.75 4.58 4.89 1mr0A9 CYS 24 HB2 -0.16 0.17 -0.02 -0.04 2.97 2.93 1mr0A9 CYS 24 HB3 -0.11 -0.07 -0.14 -0.04 2.97 2.61 1mr0A9 ARG 25 H -0.13 0.29 0.19 -0.55 8.46 8.26 1mr0A9 ARG 25 HA -0.13 0.08 0.47 -0.75 4.34 4.01 1mr0A9 ARG 25 HB2 0.12 0.01 0.09 -0.04 1.90 2.08 1mr0A9 ARG 25 HB3 0.09 -0.14 0.22 -0.04 1.80 1.93 1mr0A9 ARG 25 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.58 1mr0A9 ARG 25 HG3 0.09 -0.05 -0.21 -0.04 1.67 1.46 1mr0A9 ARG 25 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1mr0A9 ARG 25 HD3 0.01 0.07 -0.10 -0.04 3.22 3.16 1mr0A9 PHE 26 H 0.19 -0.09 0.06 -0.55 8.34 7.95 1mr0A9 PHE 26 HA -0.05 0.20 0.50 -0.75 4.62 4.52 1mr0A9 PHE 26 HB2 0.03 -0.04 0.14 -0.04 3.15 3.23 1mr0A9 PHE 26 HB3 0.09 -0.12 0.02 -0.04 3.06 3.00 1mr0A9 PHE 26 HD2 0.04 -0.03 0.01 -0.04 7.28 7.26 1mr0A9 PHE 26 HE2 0.04 0.04 0.01 -0.04 7.38 7.43 1mr0A9 PHE 26 HZ 0.04 0.04 0.01 -0.04 7.32 7.37 1mr0A9 PHE 27 H -0.05 0.05 0.07 -0.55 8.34 7.86 1mr0A9 PHE 27 HA -0.12 0.21 0.53 -0.75 4.62 4.48 1mr0A9 PHE 27 HB2 -0.30 -0.04 0.15 -0.04 3.15 2.93 1mr0A9 PHE 27 HB3 -0.01 -0.01 0.08 -0.04 3.06 3.07 1mr0A9 PHE 27 HD2 -0.15 -0.00 -0.03 -0.04 7.28 7.07 1mr0A9 PHE 27 HE2 -0.07 0.00 -0.00 -0.04 7.38 7.27 1mr0A9 PHE 27 HZ -0.06 0.00 -0.00 -0.04 7.32 7.23 1mr0A9 ASN 28 H 0.33 0.07 -0.09 -0.55 8.53 8.29 1mr0A9 ASN 28 HA 0.11 0.22 0.63 -0.75 4.76 4.97 1mr0A9 ASN 28 HB2 0.09 0.00 -0.18 -0.04 2.88 2.75 1mr0A9 ASN 28 HB3 0.07 -0.00 0.19 -0.04 2.79 3.00 1mr0A9 ASN 28 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1mr0A9 ASN 28 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1mr0A9 ALA 29 H 0.14 0.15 -0.32 -0.55 8.40 7.82 1mr0A9 ALA 29 HA 0.06 0.21 0.60 -0.75 4.34 4.45 1mr0A9 ALA 29 HB3 0.23 0.01 -0.01 -0.04 1.41 1.60 1mr0A9 PHE 30 H 0.41 0.05 0.09 -0.55 8.34 8.33 1mr0A9 PHE 30 HA -0.02 0.18 0.69 -0.75 4.62 4.71 1mr0A9 PHE 30 HB2 0.03 -0.18 0.26 -0.04 3.15 3.22 1mr0A9 PHE 30 HB3 0.05 0.06 0.07 -0.04 3.06 3.19 1mr0A9 PHE 30 HD2 0.21 -0.06 0.00 -0.04 7.28 7.39 1mr0A9 PHE 30 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 1mr0A9 PHE 30 HZ 0.02 0.04 -0.01 -0.04 7.32 7.32 1mr0A9 CYS 31 H -0.29 0.30 0.21 -0.55 8.50 8.17 1mr0A9 CYS 31 HA -0.56 0.35 1.00 -0.75 4.58 4.61 1mr0A9 CYS 31 HB2 -0.12 -0.04 -0.38 -0.04 2.97 2.39 1mr0A9 CYS 31 HB3 -0.11 -0.14 -0.01 -0.04 2.97 2.68 1mr0A9 TYR 32 H -0.41 0.65 0.26 -0.55 8.29 8.25 1mr0A9 TYR 32 HA 0.04 -0.00 0.66 -0.75 4.56 4.51 1mr0A9 TYR 32 HB2 0.05 0.23 -0.07 -0.04 3.06 3.23 1mr0A9 TYR 32 HB3 0.05 -0.07 -0.38 -0.04 2.98 2.55 1mr0A9 TYR 32 HD2 0.07 0.05 -0.24 -0.04 7.15 6.98 1mr0A9 TYR 32 HE2 0.19 0.01 -0.10 -0.04 6.85 6.91 1mr0A9 CYS 33 H 0.21 0.35 0.02 -0.55 8.50 8.53 1mr0A9 CYS 33 HA 0.11 0.04 0.47 -0.75 4.58 4.45 1mr0A9 CYS 33 HB2 0.08 0.22 -0.08 -0.04 2.97 3.15 1mr0A9 CYS 33 HB3 0.06 -0.11 -0.12 -0.04 2.97 2.76 1mr0A9 ARG 34 H 0.14 0.82 0.33 -0.55 8.46 9.20 1mr0A9 ARG 34 HA 0.05 0.27 0.84 -0.75 4.34 4.75 1mr0A9 ARG 34 HB2 0.36 -0.02 -0.17 -0.04 1.90 2.03 1mr0A9 ARG 34 HB3 0.12 0.01 0.07 -0.04 1.80 1.96 1mr0A9 ARG 34 HG2 0.04 -0.00 0.01 -0.04 1.67 1.67 1mr0A9 ARG 34 HG3 0.03 0.04 0.07 -0.04 1.67 1.78 1mr0A9 ARG 34 HD2 0.40 -0.03 -0.16 -0.04 3.22 3.39 1mr0A9 ARG 34 HD3 0.26 -0.02 -0.07 -0.04 3.22 3.34