============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 17 0.900 -8.127 -6.644 -0.601 -99.200 -91.000 PHE 20 1.000 -0.009 -6.984 2.471 -99.200 -91.000 TYR 24 0.840 2.094 4.453 -6.537 -99.200 -91.000 PHE 27 1.000 -1.567 0.136 -10.094 -99.200 -91.000 TYR 28 0.840 0.737 5.064 -10.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q3mA6 LEU 16 H -0.07 0.09 0.03 -0.55 8.37 7.88 1q3mA6 LEU 16 HA -0.17 -0.02 0.05 -0.75 4.35 3.46 1q3mA6 LEU 16 HB2 -0.10 0.01 0.02 -0.04 1.64 1.54 1q3mA6 LEU 16 HB3 -0.16 -0.08 -0.00 -0.04 1.64 1.36 1q3mA6 LEU 16 HG -0.06 0.01 0.01 -0.04 1.64 1.55 1q3mA6 LEU 16 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.84 1q3mA6 LEU 16 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.75 1q3mA6 PRO 18 HA -0.06 -0.08 0.14 -0.51 4.44 3.93 1q3mA6 PRO 18 HB2 -0.03 -0.01 0.20 -0.04 2.28 2.40 1q3mA6 PRO 18 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 1q3mA6 PRO 18 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1q3mA6 PRO 18 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 1q3mA6 PRO 18 HD2 -0.05 0.04 -0.09 -0.04 3.68 3.54 1q3mA6 PRO 18 HD3 -0.05 -0.00 0.07 -0.04 3.65 3.64 1q3mA6 LYS 19 H -0.15 0.21 0.03 -0.55 8.42 7.97 1q3mA6 LYS 19 HA -0.02 0.24 0.92 -0.75 4.32 4.71 1q3mA6 LYS 19 HB2 -0.21 -0.01 0.21 -0.04 1.87 1.83 1q3mA6 LYS 19 HB3 0.01 0.01 0.24 -0.04 1.79 2.01 1q3mA6 LYS 19 HG2 -0.07 -0.01 -0.20 -0.04 1.46 1.14 1q3mA6 LYS 19 HG3 -0.04 0.06 0.00 -0.04 1.46 1.45 1q3mA6 LYS 19 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1q3mA6 LYS 19 HD3 -0.01 0.21 -0.05 -0.04 1.68 1.79 1q3mA6 LYS 19 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1q3mA6 LYS 19 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1q3mA6 ARG 20 H -0.05 0.18 -0.21 -0.55 8.46 7.82 1q3mA6 ARG 20 HA 0.08 0.14 0.63 -0.75 4.34 4.44 1q3mA6 ARG 20 HB2 -0.02 0.07 0.05 -0.04 1.90 1.96 1q3mA6 ARG 20 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 1q3mA6 ARG 20 HG2 -0.04 0.06 -0.04 -0.04 1.67 1.61 1q3mA6 ARG 20 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.51 1q3mA6 ARG 20 HD2 -0.24 0.10 -0.13 -0.04 3.22 2.90 1q3mA6 ARG 20 HD3 -0.26 -0.15 -0.39 -0.04 3.22 2.38 1q3mA6 VAL 22 H 0.11 0.21 0.05 -0.55 8.24 8.07 1q3mA6 VAL 22 HA 0.10 -0.01 0.35 -0.75 4.13 3.82 1q3mA6 VAL 22 HB 0.28 0.01 0.00 -0.04 2.12 2.37 1q3mA6 VAL 22 HG13 0.17 -0.00 -0.06 -0.04 0.97 1.04 1q3mA6 VAL 22 HG23 0.13 0.01 0.07 -0.04 0.95 1.12 1q3mA6 CYS 23 H 0.11 0.06 -0.74 -0.55 8.50 7.38 1q3mA6 CYS 23 HA 0.10 0.05 0.18 -0.75 4.58 4.16 1q3mA6 CYS 23 HB2 0.22 0.07 0.06 -0.04 2.97 3.28 1q3mA6 CYS 23 HB3 0.10 0.11 0.07 -0.04 2.97 3.21 1q3mA6 LEU 25 H 0.07 0.29 -0.03 -0.55 8.37 8.15 1q3mA6 LEU 25 HA 0.03 -0.08 0.32 -0.75 4.35 3.87 1q3mA6 LEU 25 HB2 0.05 -0.07 0.14 -0.04 1.64 1.72 1q3mA6 LEU 25 HB3 0.07 0.10 0.12 -0.04 1.64 1.88 1q3mA6 LEU 25 HG 0.03 -0.03 0.00 -0.04 1.64 1.61 1q3mA6 LEU 25 HD13 0.03 -0.01 -0.25 -0.04 0.93 0.65 1q3mA6 LEU 25 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1q3mA6 ASN 26 H 0.09 0.33 -0.42 -0.55 8.53 7.99 1q3mA6 ASN 26 HA 0.02 0.16 0.63 -0.75 4.76 4.82 1q3mA6 ASN 26 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 1q3mA6 ASN 26 HB3 0.06 0.03 0.02 -0.04 2.79 2.85 1q3mA6 ASN 26 HD21 0.14 -0.00 -0.06 -0.04 7.03 7.07 1q3mA6 ASN 26 HD22 0.58 -0.07 0.00 -0.04 7.74 8.21 1q3mA6 PRO 27 HA 0.02 -0.01 0.44 -0.51 4.44 4.39 1q3mA6 PRO 27 HB2 -0.01 0.00 0.18 -0.04 2.28 2.40 1q3mA6 PRO 27 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1q3mA6 PRO 27 HG2 -0.02 0.00 0.17 -0.04 2.03 2.14 1q3mA6 PRO 27 HG3 -0.01 0.06 0.14 -0.04 2.03 2.18 1q3mA6 PRO 27 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 1q3mA6 PRO 27 HD3 0.01 0.43 0.37 -0.04 3.65 4.41 1q3mA6 ASP 28 H 0.07 0.22 0.26 -0.55 8.40 8.40 1q3mA6 ASP 28 HA -0.00 0.18 0.59 -0.75 4.63 4.65 1q3mA6 ASP 28 HB2 -0.18 0.16 -0.31 -0.04 2.71 2.34 1q3mA6 ASP 28 HB3 -0.16 -0.09 -0.00 -0.04 2.70 2.41 1q3mA6 CYS 29 H 0.34 0.35 0.16 -0.55 8.50 8.80 1q3mA6 CYS 29 HA 0.29 -0.01 0.48 -0.75 4.58 4.59 1q3mA6 CYS 29 HB2 0.18 0.03 0.05 -0.04 2.97 3.19 1q3mA6 CYS 29 HB3 0.20 0.05 0.01 -0.04 2.97 3.19 1q3mA6 ASP 30 H 0.13 0.26 0.09 -0.55 8.40 8.34 1q3mA6 ASP 30 HA 0.07 0.10 0.48 -0.75 4.63 4.54 1q3mA6 ASP 30 HB2 0.04 0.07 -0.03 -0.04 2.71 2.75 1q3mA6 ASP 30 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 1q3mA6 GLU 31 H 0.06 -0.04 -0.37 -0.55 8.60 7.70 1q3mA6 GLU 31 HA -0.01 0.15 0.28 -0.75 4.29 3.96 1q3mA6 GLU 31 HB2 -0.01 -0.02 -0.11 -0.04 2.09 1.91 1q3mA6 GLU 31 HB3 -0.00 0.09 -0.14 -0.04 1.99 1.90 1q3mA6 GLU 31 HG2 -0.14 -0.04 -0.18 -0.04 2.34 1.94 1q3mA6 GLU 31 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1q3mA6 LEU 32 H 0.08 0.27 -0.48 -0.55 8.37 7.69 1q3mA6 LEU 32 HA 0.12 0.09 0.44 -0.75 4.35 4.25 1q3mA6 LEU 32 HB2 0.15 0.20 0.21 -0.04 1.64 2.16 1q3mA6 LEU 32 HB3 0.15 0.10 0.21 -0.04 1.64 2.06 1q3mA6 LEU 32 HG 0.19 -0.16 0.07 -0.04 1.64 1.70 1q3mA6 LEU 32 HD13 0.19 0.05 0.09 -0.04 0.93 1.22 1q3mA6 LEU 32 HD23 0.13 0.02 0.11 -0.04 0.89 1.11 1q3mA6 ALA 33 H 0.09 0.39 -0.47 -0.55 8.40 7.86 1q3mA6 ALA 33 HA 0.15 -0.24 0.69 -0.75 4.34 4.18 1q3mA6 ALA 33 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 1q3mA6 ASP 34 H 0.15 0.14 -0.57 -0.55 8.40 7.58 1q3mA6 ASP 34 HA 0.05 0.23 0.86 -0.75 4.63 5.02 1q3mA6 ASP 34 HB2 -0.07 0.10 0.12 -0.04 2.71 2.83 1q3mA6 ASP 34 HB3 0.00 -0.00 -0.01 -0.04 2.70 2.65 1q3mA6 HIS 35 H 0.16 0.15 0.18 -0.55 8.41 8.35 1q3mA6 HIS 35 HA 0.03 0.21 0.67 -0.75 4.63 4.79 1q3mA6 HIS 35 HB2 0.02 0.03 0.13 -0.04 3.26 3.40 1q3mA6 HIS 35 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 1q3mA6 HIS 35 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1q3mA6 HIS 35 HE1 0.01 -0.08 0.09 -0.04 7.75 7.73 1q3mA6 ILE 36 H 0.36 -0.11 0.02 -0.55 8.25 7.98 1q3mA6 ILE 36 HA 0.15 0.26 0.85 -0.75 4.18 4.68 1q3mA6 ILE 36 HB 0.13 0.03 -0.03 -0.04 1.89 1.98 1q3mA6 ILE 36 HG12 0.22 0.07 0.21 -0.04 1.49 1.96 1q3mA6 ILE 36 HG13 0.39 -0.17 0.03 -0.04 1.21 1.42 1q3mA6 ILE 36 HG23 -0.41 0.02 -0.13 -0.04 0.93 0.37 1q3mA6 ILE 36 HD13 -0.33 -0.03 0.01 -0.04 0.88 0.48 1q3mA6 GLY 37 H 0.29 0.13 0.28 -0.55 8.43 8.58 1q3mA6 GLY 37 HA2 0.12 -0.07 0.33 -0.51 4.01 3.88 1q3mA6 GLY 37 HA3 0.07 0.24 0.54 -0.51 4.01 4.34 1q3mA6 PHE 38 H 0.32 -0.08 -0.01 -0.55 8.34 8.01 1q3mA6 PHE 38 HA 0.01 0.34 0.89 -0.75 4.62 5.10 1q3mA6 PHE 38 HB2 0.04 -0.13 0.06 -0.04 3.15 3.08 1q3mA6 PHE 38 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 1q3mA6 PHE 38 HD2 0.01 -0.17 -0.46 -0.04 7.28 6.62 1q3mA6 PHE 38 HE2 -0.01 0.07 -0.08 -0.04 7.38 7.32 1q3mA6 PHE 38 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1q3mA6 GLN 39 H 0.21 0.01 0.08 -0.55 8.47 8.23 1q3mA6 GLN 39 HA 0.12 0.13 0.41 -0.75 4.36 4.26 1q3mA6 GLN 39 HB2 0.01 0.32 0.04 -0.04 2.15 2.49 1q3mA6 GLN 39 HB3 0.01 -0.06 0.18 -0.04 2.02 2.11 1q3mA6 GLN 39 HG2 0.07 0.10 0.05 -0.04 2.40 2.58 1q3mA6 GLN 39 HG3 0.06 -0.11 -0.28 -0.04 2.39 2.02 1q3mA6 GLN 39 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 1q3mA6 GLN 39 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1q3mA6 GLU 40 H 0.16 0.03 -0.23 -0.55 8.60 8.02 1q3mA6 GLU 40 HA 0.05 0.21 0.49 -0.75 4.29 4.29 1q3mA6 GLU 40 HB2 0.07 0.06 0.03 -0.04 2.09 2.21 1q3mA6 GLU 40 HB3 0.14 0.10 -0.00 -0.04 1.99 2.19 1q3mA6 GLU 40 HG2 0.11 -0.15 0.04 -0.04 2.34 2.30 1q3mA6 GLU 40 HG3 0.06 0.02 -0.13 -0.04 2.34 2.25 1q3mA6 ALA 41 H 0.11 0.02 -0.10 -0.55 8.40 7.88 1q3mA6 ALA 41 HA 0.12 0.13 0.34 -0.75 4.34 4.18 1q3mA6 ALA 41 HB3 0.32 0.02 -0.01 -0.04 1.41 1.70 1q3mA6 TYR 42 H 0.03 0.12 -0.46 -0.55 8.29 7.42 1q3mA6 TYR 42 HA -0.95 0.00 0.26 -0.75 4.56 3.12 1q3mA6 TYR 42 HB2 -0.24 -0.07 0.07 -0.04 3.06 2.78 1q3mA6 TYR 42 HB3 -0.22 0.14 0.05 -0.04 2.98 2.91 1q3mA6 TYR 42 HD2 -0.30 -0.04 -0.34 -0.04 7.15 6.43 1q3mA6 TYR 42 HE2 -0.28 -0.02 -0.15 -0.04 6.85 6.37 1q3mA6 ARG 43 H 0.02 0.29 -0.28 -0.55 8.46 7.93 1q3mA6 ARG 43 HA 0.12 -0.12 0.41 -0.75 4.34 4.00 1q3mA6 ARG 43 HB2 0.02 0.10 0.11 -0.04 1.90 2.08 1q3mA6 ARG 43 HB3 0.03 0.05 0.10 -0.04 1.80 1.94 1q3mA6 ARG 43 HG2 0.03 0.02 0.12 -0.04 1.67 1.80 1q3mA6 ARG 43 HG3 0.01 -0.02 0.12 -0.04 1.67 1.74 1q3mA6 ARG 43 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 1q3mA6 ARG 43 HD3 0.01 0.03 0.08 -0.04 3.22 3.30 1q3mA6 ARG 44 H -0.09 0.26 -0.24 -0.55 8.46 7.84 1q3mA6 ARG 44 HA 0.05 0.03 0.37 -0.75 4.34 4.04 1q3mA6 ARG 44 HB2 0.28 0.09 0.12 -0.04 1.90 2.36 1q3mA6 ARG 44 HB3 0.18 -0.02 0.04 -0.04 1.80 1.95 1q3mA6 ARG 44 HG2 0.07 -0.00 0.03 -0.04 1.67 1.73 1q3mA6 ARG 44 HG3 0.05 0.03 0.12 -0.04 1.67 1.82 1q3mA6 ARG 44 HD2 0.21 -0.06 0.05 -0.04 3.22 3.38 1q3mA6 ARG 44 HD3 0.12 0.02 0.00 -0.04 3.22 3.33 1q3mA6 PHE 45 H -0.58 0.30 -0.25 -0.55 8.34 7.26 1q3mA6 PHE 45 HA -0.03 0.22 0.85 -0.75 4.62 4.90 1q3mA6 PHE 45 HB2 -0.12 -0.01 0.16 -0.04 3.15 3.15 1q3mA6 PHE 45 HB3 -0.02 -0.00 -0.01 -0.04 3.06 2.99 1q3mA6 PHE 45 HD2 0.11 0.00 -0.10 -0.04 7.28 7.25 1q3mA6 PHE 45 HE2 0.09 -0.10 -0.11 -0.04 7.38 7.22 1q3mA6 PHE 45 HZ 0.06 -0.22 -0.24 -0.04 7.32 6.88 1q3mA6 TYR 46 H -0.01 0.28 -0.40 -0.55 8.29 7.61 1q3mA6 TYR 46 HA -0.09 0.13 0.76 -0.75 4.56 4.60 1q3mA6 TYR 46 HB2 -0.36 0.08 -0.11 -0.04 3.06 2.63 1q3mA6 TYR 46 HB3 -0.03 -0.02 -0.19 -0.04 2.98 2.69 1q3mA6 TYR 46 HD2 -0.52 0.03 -0.22 -0.04 7.15 6.40 1q3mA6 TYR 46 HE2 0.06 -0.07 -0.06 -0.04 6.85 6.74 1q3mA6 GLY 47 H 0.14 0.06 0.13 -0.55 8.43 8.22 1q3mA6 GLY 47 HA2 0.06 0.06 0.41 -0.51 4.01 4.03 1q3mA6 GLY 47 HA3 0.07 0.23 0.94 -0.51 4.01 4.73 1q3mA6 PRO 48 HA 0.04 0.11 0.51 -0.51 4.44 4.59 1q3mA6 PRO 48 HB2 0.05 0.02 0.16 -0.04 2.28 2.46 1q3mA6 PRO 48 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 1q3mA6 PRO 48 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 1q3mA6 PRO 48 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 1q3mA6 PRO 48 HD2 0.14 0.16 -0.31 -0.04 3.68 3.63 1q3mA6 PRO 48 HD3 0.07 0.14 0.17 -0.04 3.65 3.99 1q3mA6 VAL 49 H 0.03 0.36 0.01 -0.55 8.24 8.10 1q3mA6 VAL 49 HA -0.21 0.12 0.24 -0.75 4.13 3.53 1q3mA6 VAL 49 HB -0.12 -0.09 -0.09 -0.04 2.12 1.79 1q3mA6 VAL 49 HG13 -0.11 -0.01 0.08 -0.04 0.97 0.89 1q3mA6 VAL 49 HG23 -0.91 -0.03 0.02 -0.04 0.95 -0.01