============================================================================= 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 -5.076 -5.401 -6.448 -99.200 -91.000 TYR 23 0.840 6.644 3.195 -5.423 -99.200 -91.000 PHE 26 1.000 2.091 14.089 -5.519 -99.200 -91.000 PHE 27 1.000 6.937 13.779 1.680 -99.200 -91.000 PHE 30 1.000 -4.188 7.762 -5.729 -99.200 -91.000 TYR 32 0.840 -1.574 2.907 -4.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr0A16 CYS 1 H 0.00 0.00 0.06 -0.55 8.50 8.02 1mr0A16 CYS 1 HA 0.01 0.08 0.08 -0.75 4.58 3.99 1mr0A16 CYS 1 HB2 0.00 -0.25 -0.00 -0.04 2.97 2.68 1mr0A16 CYS 1 HB3 0.00 0.00 -0.07 -0.04 2.97 2.86 1mr0A16 VAL 2 H 0.01 0.03 0.39 -0.55 8.24 8.13 1mr0A16 VAL 2 HA 0.01 0.14 0.85 -0.75 4.13 4.37 1mr0A16 VAL 2 HB 0.02 0.08 -0.08 -0.04 2.12 2.10 1mr0A16 VAL 2 HG13 0.04 -0.05 -0.12 -0.04 0.97 0.80 1mr0A16 VAL 2 HG23 0.02 0.03 -0.06 -0.04 0.95 0.91 1mr0A16 ARG 3 H 0.01 0.16 0.11 -0.55 8.46 8.19 1mr0A16 ARG 3 HA -0.03 0.09 0.64 -0.75 4.34 4.29 1mr0A16 ARG 3 HB2 -0.04 0.05 -0.09 -0.04 1.90 1.79 1mr0A16 ARG 3 HB3 -0.12 -0.11 0.10 -0.04 1.80 1.62 1mr0A16 ARG 3 HG2 -0.02 -0.00 -0.06 -0.04 1.67 1.55 1mr0A16 ARG 3 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.63 1mr0A16 ARG 3 HD2 -0.05 0.04 -0.03 -0.04 3.22 3.15 1mr0A16 ARG 3 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 1mr0A16 LEU 4 H -0.14 0.11 0.13 -0.55 8.37 7.92 1mr0A16 LEU 4 HA 0.03 0.09 0.48 -0.75 4.35 4.20 1mr0A16 LEU 4 HB2 -0.14 -0.07 0.15 -0.04 1.64 1.54 1mr0A16 LEU 4 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.59 1mr0A16 LEU 4 HG 0.05 0.15 -0.05 -0.04 1.64 1.75 1mr0A16 LEU 4 HD13 -0.00 0.05 -0.25 -0.04 0.93 0.68 1mr0A16 LEU 4 HD23 0.12 -0.02 0.01 -0.04 0.89 0.96 1mr0A16 HIS 5 H -0.36 0.05 -0.04 -0.55 8.41 7.52 1mr0A16 HIS 5 HA -0.06 0.18 0.58 -0.75 4.63 4.57 1mr0A16 HIS 5 HB2 -0.02 0.01 0.17 -0.04 3.26 3.38 1mr0A16 HIS 5 HB3 -0.06 0.03 0.13 -0.04 3.20 3.25 1mr0A16 HIS 5 HD2 -0.02 0.02 0.04 -0.04 6.97 6.95 1mr0A16 HIS 5 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 1mr0A16 GLU 6 H 0.10 0.52 -0.94 -0.55 8.60 7.74 1mr0A16 GLU 6 HA 0.10 0.13 0.92 -0.75 4.29 4.68 1mr0A16 GLU 6 HB2 0.04 -0.00 0.01 -0.04 2.09 2.09 1mr0A16 GLU 6 HB3 0.05 0.16 0.05 -0.04 1.99 2.21 1mr0A16 GLU 6 HG2 0.05 0.10 0.05 -0.04 2.34 2.49 1mr0A16 GLU 6 HG3 0.02 -0.06 -0.37 -0.04 2.34 1.89 1mr0A16 SER 7 H 0.17 0.09 0.08 -0.55 8.46 8.26 1mr0A16 SER 7 HA 0.22 0.02 0.61 -0.75 4.49 4.59 1mr0A16 SER 7 HB2 0.15 -0.04 0.20 -0.04 3.95 4.22 1mr0A16 SER 7 HB3 0.12 -0.04 0.17 -0.04 3.93 4.14 1mr0A16 CYS 8 H 0.03 0.47 0.06 -0.55 8.50 8.51 1mr0A16 CYS 8 HA 0.03 0.25 0.84 -0.75 4.58 4.95 1mr0A16 CYS 8 HB2 0.06 0.10 -0.17 -0.04 2.97 2.92 1mr0A16 CYS 8 HB3 0.05 -0.04 -0.22 -0.04 2.97 2.72 1mr0A16 LEU 9 H -0.01 0.15 0.04 -0.55 8.37 8.00 1mr0A16 LEU 9 HA -0.05 0.03 0.46 -0.75 4.35 4.04 1mr0A16 LEU 9 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.52 1mr0A16 LEU 9 HB3 -0.06 0.00 0.18 -0.04 1.64 1.73 1mr0A16 LEU 9 HG -0.02 0.03 -0.15 -0.04 1.64 1.45 1mr0A16 LEU 9 HD13 -0.05 0.00 -0.21 -0.04 0.93 0.63 1mr0A16 LEU 9 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.83 1mr0A16 GLY 10 H -0.04 0.11 0.18 -0.55 8.43 8.13 1mr0A16 GLY 10 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1mr0A16 GLY 10 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 1mr0A16 GLN 11 H -0.01 0.16 -0.16 -0.55 8.47 7.91 1mr0A16 GLN 11 HA 0.00 0.18 0.68 -0.75 4.36 4.47 1mr0A16 GLN 11 HB2 0.00 0.26 -0.04 -0.04 2.15 2.34 1mr0A16 GLN 11 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 1mr0A16 GLN 11 HG2 0.01 0.06 -0.14 -0.04 2.40 2.29 1mr0A16 GLN 11 HG3 0.02 0.07 -0.00 -0.04 2.39 2.44 1mr0A16 GLN 11 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1mr0A16 GLN 11 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 1mr0A16 GLN 12 H 0.00 0.04 0.18 -0.55 8.47 8.15 1mr0A16 GLN 12 HA -0.00 0.22 0.84 -0.75 4.36 4.66 1mr0A16 GLN 12 HB2 -0.00 0.01 -0.12 -0.04 2.15 2.00 1mr0A16 GLN 12 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1mr0A16 GLN 12 HG2 -0.00 -0.02 0.13 -0.04 2.40 2.47 1mr0A16 GLN 12 HG3 -0.00 0.06 0.03 -0.04 2.39 2.44 1mr0A16 GLN 12 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1mr0A16 GLN 12 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1mr0A16 VAL 13 H 0.01 0.02 0.16 -0.55 8.24 7.87 1mr0A16 VAL 13 HA 0.00 0.23 0.94 -0.75 4.13 4.55 1mr0A16 VAL 13 HB 0.01 0.10 -0.04 -0.04 2.12 2.14 1mr0A16 VAL 13 HG13 0.00 -0.05 0.06 -0.04 0.97 0.94 1mr0A16 VAL 13 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 1mr0A16 PRO 14 HA 0.01 0.14 0.45 -0.51 4.44 4.53 1mr0A16 PRO 14 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1mr0A16 PRO 14 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1mr0A16 PRO 14 HG2 0.00 0.03 -0.03 -0.04 2.03 1.99 1mr0A16 PRO 14 HG3 0.00 0.06 0.04 -0.04 2.03 2.10 1mr0A16 PRO 14 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 1mr0A16 PRO 14 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 1mr0A16 CYS 15 H 0.01 0.22 0.12 -0.55 8.50 8.30 1mr0A16 CYS 15 HA 0.01 0.06 1.03 -0.75 4.58 4.92 1mr0A16 CYS 15 HB2 0.03 -0.05 -0.00 -0.04 2.97 2.90 1mr0A16 CYS 15 HB3 0.02 0.23 0.10 -0.04 2.97 3.27 1mr0A16 CYS 16 H 0.00 0.26 0.24 -0.55 8.50 8.46 1mr0A16 CYS 16 HA -0.00 0.05 0.29 -0.75 4.58 4.17 1mr0A16 CYS 16 HB2 -0.01 0.01 -0.00 -0.04 2.97 2.93 1mr0A16 CYS 16 HB3 -0.01 -0.01 -0.08 -0.04 2.97 2.82 1mr0A16 ASP 17 H -0.01 0.11 -0.35 -0.55 8.40 7.61 1mr0A16 ASP 17 HA -0.01 0.15 0.57 -0.75 4.63 4.58 1mr0A16 ASP 17 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 1mr0A16 ASP 17 HB3 -0.01 -0.03 -0.16 -0.04 2.70 2.46 1mr0A16 PRO 18 HA 0.00 0.19 0.56 -0.51 4.44 4.68 1mr0A16 PRO 18 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 1mr0A16 PRO 18 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1mr0A16 PRO 18 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 1mr0A16 PRO 18 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 1mr0A16 PRO 18 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.84 1mr0A16 PRO 18 HD3 -0.01 0.31 0.34 -0.04 3.65 4.26 1mr0A16 ALA 19 H -0.00 0.08 -0.14 -0.55 8.40 7.80 1mr0A16 ALA 19 HA 0.00 0.19 0.62 -0.75 4.34 4.40 1mr0A16 ALA 19 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1mr0A16 ALA 20 H 0.01 0.32 -0.94 -0.55 8.40 7.25 1mr0A16 ALA 20 HA 0.03 0.36 0.75 -0.75 4.34 4.73 1mr0A16 ALA 20 HB3 0.02 0.04 -0.14 -0.04 1.41 1.29 1mr0A16 THR 21 H 0.06 0.22 0.06 -0.55 8.28 8.07 1mr0A16 THR 21 HA 0.04 0.21 0.93 -0.75 4.39 4.82 1mr0A16 THR 21 HB 0.03 -0.02 -0.05 -0.04 4.32 4.24 1mr0A16 THR 21 HG23 0.00 0.05 -0.09 -0.04 1.22 1.15 1mr0A16 CYS 22 H 0.06 0.21 0.06 -0.55 8.50 8.28 1mr0A16 CYS 22 HA 0.10 0.26 0.40 -0.75 4.58 4.58 1mr0A16 CYS 22 HB2 0.04 0.00 0.07 -0.04 2.97 3.05 1mr0A16 CYS 22 HB3 0.04 -0.02 0.19 -0.04 2.97 3.14 1mr0A16 TYR 23 H 0.24 0.55 0.68 -0.55 8.29 9.21 1mr0A16 TYR 23 HA 0.02 0.18 0.91 -0.75 4.56 4.91 1mr0A16 TYR 23 HB2 0.06 -0.01 -0.02 -0.04 3.06 3.05 1mr0A16 TYR 23 HB3 0.12 -0.08 0.06 -0.04 2.98 3.03 1mr0A16 TYR 23 HD2 0.06 -0.02 -0.07 -0.04 7.15 7.08 1mr0A16 TYR 23 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1mr0A16 CYS 24 H -0.57 0.28 0.19 -0.55 8.50 7.85 1mr0A16 CYS 24 HA -0.32 0.14 1.23 -0.75 4.58 4.88 1mr0A16 CYS 24 HB2 -0.16 0.28 -0.01 -0.04 2.97 3.04 1mr0A16 CYS 24 HB3 -0.17 -0.05 -0.09 -0.04 2.97 2.62 1mr0A16 ARG 25 H -0.09 0.29 0.23 -0.55 8.46 8.34 1mr0A16 ARG 25 HA -0.13 0.09 0.45 -0.75 4.34 3.99 1mr0A16 ARG 25 HB2 0.15 -0.03 0.16 -0.04 1.90 2.14 1mr0A16 ARG 25 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1mr0A16 ARG 25 HG2 0.08 0.00 0.02 -0.04 1.67 1.74 1mr0A16 ARG 25 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 1mr0A16 ARG 25 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 1mr0A16 ARG 25 HD3 -0.11 0.02 0.10 -0.04 3.22 3.19 1mr0A16 PHE 26 H 0.12 -0.00 -0.07 -0.55 8.34 7.84 1mr0A16 PHE 26 HA 0.03 0.30 0.85 -0.75 4.62 5.05 1mr0A16 PHE 26 HB2 0.03 -0.11 0.03 -0.04 3.15 3.06 1mr0A16 PHE 26 HB3 0.02 -0.13 -0.03 -0.04 3.06 2.87 1mr0A16 PHE 26 HD2 0.04 -0.01 0.06 -0.04 7.28 7.33 1mr0A16 PHE 26 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 1mr0A16 PHE 26 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1mr0A16 PHE 27 H 0.40 0.10 0.08 -0.55 8.34 8.37 1mr0A16 PHE 27 HA 0.02 0.20 0.54 -0.75 4.62 4.63 1mr0A16 PHE 27 HB2 0.03 0.01 0.11 -0.04 3.15 3.26 1mr0A16 PHE 27 HB3 -0.10 -0.04 0.09 -0.04 3.06 2.97 1mr0A16 PHE 27 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 1mr0A16 PHE 27 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1mr0A16 PHE 27 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1mr0A16 ASN 28 H 0.03 0.04 -0.12 -0.55 8.53 7.93 1mr0A16 ASN 28 HA -0.10 0.22 0.65 -0.75 4.76 4.77 1mr0A16 ASN 28 HB2 0.04 -0.01 -0.18 -0.04 2.88 2.69 1mr0A16 ASN 28 HB3 -0.03 -0.00 0.19 -0.04 2.79 2.91 1mr0A16 ASN 28 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1mr0A16 ASN 28 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 1mr0A16 ALA 29 H -0.04 0.17 -0.36 -0.55 8.40 7.62 1mr0A16 ALA 29 HA -0.12 0.21 0.57 -0.75 4.34 4.24 1mr0A16 ALA 29 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 1mr0A16 PHE 30 H 0.10 0.08 0.10 -0.55 8.34 8.06 1mr0A16 PHE 30 HA -0.14 0.18 0.68 -0.75 4.62 4.58 1mr0A16 PHE 30 HB2 0.02 -0.09 0.23 -0.04 3.15 3.27 1mr0A16 PHE 30 HB3 -0.09 0.03 0.06 -0.04 3.06 3.02 1mr0A16 PHE 30 HD2 0.16 -0.00 0.03 -0.04 7.28 7.42 1mr0A16 PHE 30 HE2 0.11 0.03 -0.01 -0.04 7.38 7.47 1mr0A16 PHE 30 HZ 0.08 0.03 -0.01 -0.04 7.32 7.38 1mr0A16 CYS 31 H -0.28 0.30 0.20 -0.55 8.50 8.17 1mr0A16 CYS 31 HA -0.50 0.32 0.93 -0.75 4.58 4.58 1mr0A16 CYS 31 HB2 -0.16 -0.04 -0.37 -0.04 2.97 2.36 1mr0A16 CYS 31 HB3 -0.12 -0.13 0.02 -0.04 2.97 2.70 1mr0A16 TYR 32 H -0.23 0.73 0.26 -0.55 8.29 8.50 1mr0A16 TYR 32 HA 0.06 0.01 0.67 -0.75 4.56 4.55 1mr0A16 TYR 32 HB2 0.07 0.19 -0.04 -0.04 3.06 3.24 1mr0A16 TYR 32 HB3 0.07 -0.05 -0.23 -0.04 2.98 2.73 1mr0A16 TYR 32 HD2 0.09 0.05 -0.18 -0.04 7.15 7.07 1mr0A16 TYR 32 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 1mr0A16 CYS 33 H 0.22 0.36 0.08 -0.55 8.50 8.62 1mr0A16 CYS 33 HA 0.13 0.06 0.53 -0.75 4.58 4.55 1mr0A16 CYS 33 HB2 0.08 0.29 0.38 -0.04 2.97 3.68 1mr0A16 CYS 33 HB3 0.06 -0.14 -0.03 -0.04 2.97 2.82 1mr0A16 ARG 34 H 0.15 0.75 0.24 -0.55 8.46 9.06 1mr0A16 ARG 34 HA 0.07 0.27 0.83 -0.75 4.34 4.76 1mr0A16 ARG 34 HB2 0.27 0.01 -0.13 -0.04 1.90 2.00 1mr0A16 ARG 34 HB3 0.11 0.02 0.06 -0.04 1.80 1.96 1mr0A16 ARG 34 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1mr0A16 ARG 34 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 1mr0A16 ARG 34 HD2 -0.04 0.04 -0.27 -0.04 3.22 2.91 1mr0A16 ARG 34 HD3 -0.14 -0.04 -0.10 -0.04 3.22 2.90