============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 1 0.840 -9.544 -2.078 -4.944 -99.200 -91.000 TRP 5 1.040 0.392 6.322 2.345 -99.200 -91.000 TRP6 5 1.020 2.121 7.866 2.499 -99.200 -91.000 PHE 20 1.000 17.068 12.416 -7.125 -99.200 -91.000 HIS 22 0.900 16.650 19.510 -12.107 -99.200 -91.000 PHE 23 1.000 22.522 20.323 -9.945 -99.200 -91.000 HIS 29 0.900 22.489 23.646 -21.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA10 TYR 50 H 0.18 0.15 0.03 -0.55 8.29 8.11 1bdeA10 TYR 50 HA 0.02 0.01 0.09 -0.75 4.56 3.93 1bdeA10 TYR 50 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 1bdeA10 TYR 50 HB3 0.01 -0.05 0.14 -0.04 2.98 3.05 1bdeA10 TYR 50 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 1bdeA10 TYR 50 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 1bdeA10 GLY 51 H 0.03 0.24 0.02 -0.55 8.43 8.17 1bdeA10 GLY 51 HA2 0.11 0.03 0.49 -0.51 4.01 4.14 1bdeA10 GLY 51 HA3 0.07 0.05 0.39 -0.51 4.01 4.01 1bdeA10 ASP 52 H 0.10 0.54 0.26 -0.55 8.40 8.74 1bdeA10 ASP 52 HA 0.05 0.19 0.62 -0.75 4.63 4.73 1bdeA10 ASP 52 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 1bdeA10 ASP 52 HB3 0.08 0.05 -0.02 -0.04 2.70 2.77 1bdeA10 THR 53 H 0.00 0.17 0.13 -0.55 8.28 8.04 1bdeA10 THR 53 HA -0.10 0.12 0.36 -0.75 4.39 4.02 1bdeA10 THR 53 HB -0.18 -0.05 0.16 -0.04 4.32 4.20 1bdeA10 THR 53 HG23 -0.29 0.03 -0.00 -0.04 1.22 0.91 1bdeA10 TRP 54 H 0.09 0.09 -0.08 -0.55 7.97 7.53 1bdeA10 TRP 54 HA 0.01 0.14 0.43 -0.75 4.62 4.44 1bdeA10 TRP 54 HB2 0.01 -0.05 0.11 -0.04 3.23 3.26 1bdeA10 TRP 54 HB3 0.01 0.09 -0.05 -0.04 3.23 3.24 1bdeA10 TRP 54 HD1 0.01 -0.01 0.03 -0.04 7.22 7.21 1bdeA10 TRP 54 HE1 0.01 0.04 0.00 -0.04 10.20 10.20 1bdeA10 TRP 54 HE3 0.00 -0.05 0.04 -0.04 7.59 7.55 1bdeA10 TRP 54 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 1bdeA10 TRP 54 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.10 1bdeA10 TRP 54 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1bdeA10 ALA 55 H 0.23 0.06 -0.17 -0.55 8.40 7.98 1bdeA10 ALA 55 HA 0.13 0.07 0.37 -0.75 4.34 4.15 1bdeA10 ALA 55 HB3 0.08 0.11 0.07 -0.04 1.41 1.62 1bdeA10 GLY 56 H 0.07 0.30 -0.42 -0.55 8.43 7.83 1bdeA10 GLY 56 HA2 0.02 0.01 0.41 -0.51 4.01 3.95 1bdeA10 GLY 56 HA3 0.01 0.17 0.35 -0.51 4.01 4.03 1bdeA10 VAL 57 H 0.02 0.53 -0.22 -0.55 8.24 8.02 1bdeA10 VAL 57 HA -0.01 0.04 0.65 -0.75 4.13 4.05 1bdeA10 VAL 57 HB -0.07 0.12 0.24 -0.04 2.12 2.37 1bdeA10 VAL 57 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 1bdeA10 VAL 57 HG23 -0.12 -0.01 0.07 -0.04 0.95 0.84 1bdeA10 GLU 58 H 0.13 0.69 -0.02 -0.55 8.60 8.85 1bdeA10 GLU 58 HA 0.10 0.05 0.50 -0.75 4.29 4.18 1bdeA10 GLU 58 HB2 0.15 0.05 0.14 -0.04 2.09 2.38 1bdeA10 GLU 58 HB3 0.10 -0.03 0.04 -0.04 1.99 2.06 1bdeA10 GLU 58 HG2 0.46 0.03 0.07 -0.04 2.34 2.86 1bdeA10 GLU 58 HG3 0.28 -0.09 -0.07 -0.04 2.34 2.41 1bdeA10 ALA 59 H 0.05 0.31 -0.55 -0.55 8.40 7.66 1bdeA10 ALA 59 HA 0.02 0.07 0.59 -0.75 4.34 4.27 1bdeA10 ALA 59 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1bdeA10 ILE 60 H 0.01 0.37 -0.09 -0.55 8.25 7.98 1bdeA10 ILE 60 HA -0.01 0.07 0.61 -0.75 4.18 4.10 1bdeA10 ILE 60 HB -0.02 -0.05 0.06 -0.04 1.89 1.84 1bdeA10 ILE 60 HG12 -0.01 0.20 0.25 -0.04 1.49 1.89 1bdeA10 ILE 60 HG13 -0.01 0.16 0.23 -0.04 1.21 1.55 1bdeA10 ILE 60 HG23 -0.01 0.04 0.07 -0.04 0.93 0.99 1bdeA10 ILE 60 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.80 1bdeA10 ILE 61 H 0.01 0.56 -0.17 -0.55 8.25 8.11 1bdeA10 ILE 61 HA -0.02 0.00 0.32 -0.75 4.18 3.73 1bdeA10 ILE 61 HB 0.04 0.13 0.24 -0.04 1.89 2.26 1bdeA10 ILE 61 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1bdeA10 ILE 61 HG13 0.01 0.02 0.08 -0.04 1.21 1.28 1bdeA10 ILE 61 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1bdeA10 ILE 61 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 1bdeA10 ARG 62 H -0.01 0.20 -0.99 -0.55 8.46 7.12 1bdeA10 ARG 62 HA -0.02 0.06 0.45 -0.75 4.34 4.07 1bdeA10 ARG 62 HB2 0.00 0.12 0.15 -0.04 1.90 2.14 1bdeA10 ARG 62 HB3 -0.01 0.13 0.18 -0.04 1.80 2.05 1bdeA10 ARG 62 HG2 -0.01 -0.04 -0.16 -0.04 1.67 1.42 1bdeA10 ARG 62 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1bdeA10 ARG 62 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 1bdeA10 ARG 62 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1bdeA10 ILE 63 H -0.04 0.33 -0.00 -0.55 8.25 7.99 1bdeA10 ILE 63 HA -0.08 0.07 0.65 -0.75 4.18 4.07 1bdeA10 ILE 63 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 1bdeA10 ILE 63 HG12 -0.02 -0.00 0.07 -0.04 1.49 1.49 1bdeA10 ILE 63 HG13 -0.03 0.11 0.22 -0.04 1.21 1.48 1bdeA10 ILE 63 HG23 -0.02 0.01 0.03 -0.04 0.93 0.90 1bdeA10 ILE 63 HD13 -0.04 0.00 0.08 -0.04 0.88 0.88 1bdeA10 LEU 64 H -0.08 0.62 -0.12 -0.55 8.37 8.24 1bdeA10 LEU 64 HA -0.11 0.04 0.48 -0.75 4.35 4.01 1bdeA10 LEU 64 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.58 1bdeA10 LEU 64 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 1bdeA10 LEU 64 HG -0.07 0.02 -0.18 -0.04 1.64 1.36 1bdeA10 LEU 64 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.86 1bdeA10 LEU 64 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 1bdeA10 GLN 65 H -0.19 0.32 -0.47 -0.55 8.47 7.60 1bdeA10 GLN 65 HA -0.37 0.12 0.65 -0.75 4.36 4.01 1bdeA10 GLN 65 HB2 -0.17 0.29 0.26 -0.04 2.15 2.49 1bdeA10 GLN 65 HB3 -0.37 -0.04 0.01 -0.04 2.02 1.57 1bdeA10 GLN 65 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 1bdeA10 GLN 65 HG3 0.02 -0.03 0.03 -0.04 2.39 2.36 1bdeA10 GLN 65 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 1bdeA10 GLN 65 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1bdeA10 GLN 66 H -0.39 0.55 0.01 -0.55 8.47 8.10 1bdeA10 GLN 66 HA -0.67 0.04 0.37 -0.75 4.36 3.35 1bdeA10 GLN 66 HB2 -0.15 0.09 0.32 -0.04 2.15 2.37 1bdeA10 GLN 66 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 1bdeA10 GLN 66 HG2 0.08 -0.05 0.08 -0.04 2.40 2.48 1bdeA10 GLN 66 HG3 -0.09 0.09 0.18 -0.04 2.39 2.53 1bdeA10 GLN 66 HE21 -0.04 0.28 -0.15 -0.04 6.97 7.02 1bdeA10 GLN 66 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.55 1bdeA10 LEU 67 H -0.22 0.63 -0.20 -0.55 8.37 8.03 1bdeA10 LEU 67 HA -0.03 -0.01 0.55 -0.75 4.35 4.10 1bdeA10 LEU 67 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 1bdeA10 LEU 67 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 1bdeA10 LEU 67 HG -0.08 0.02 0.18 -0.04 1.64 1.72 1bdeA10 LEU 67 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1bdeA10 LEU 67 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1bdeA10 LEU 68 H -0.30 0.31 -0.54 -0.55 8.37 7.29 1bdeA10 LEU 68 HA -0.32 -0.02 0.46 -0.75 4.35 3.72 1bdeA10 LEU 68 HB2 -0.17 0.05 0.22 -0.04 1.64 1.69 1bdeA10 LEU 68 HB3 -0.27 0.14 0.29 -0.04 1.64 1.76 1bdeA10 LEU 68 HG 0.09 0.00 -0.09 -0.04 1.64 1.60 1bdeA10 LEU 68 HD13 -0.36 -0.03 0.10 -0.04 0.93 0.61 1bdeA10 LEU 68 HD23 0.03 -0.02 0.03 -0.04 0.89 0.88 1bdeA10 PHE 69 H -0.18 0.25 -0.84 -0.55 8.34 7.02 1bdeA10 PHE 69 HA 0.12 0.09 0.74 -0.75 4.62 4.83 1bdeA10 PHE 69 HB2 0.04 0.19 0.23 -0.04 3.15 3.57 1bdeA10 PHE 69 HB3 0.04 -0.07 0.05 -0.04 3.06 3.03 1bdeA10 PHE 69 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 1bdeA10 PHE 69 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.24 1bdeA10 PHE 69 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1bdeA10 ILE 70 H 0.14 0.58 0.19 -0.55 8.25 8.61 1bdeA10 ILE 70 HA 0.17 0.02 0.41 -0.75 4.18 4.03 1bdeA10 ILE 70 HB 0.08 0.06 0.17 -0.04 1.89 2.15 1bdeA10 ILE 70 HG12 0.04 0.16 -0.04 -0.04 1.49 1.61 1bdeA10 ILE 70 HG13 0.05 -0.03 0.00 -0.04 1.21 1.19 1bdeA10 ILE 70 HG23 0.07 -0.01 -0.02 -0.04 0.93 0.93 1bdeA10 ILE 70 HD13 0.12 -0.03 -0.01 -0.04 0.88 0.92 1bdeA10 HIS 71 H 0.25 0.72 -0.19 -0.55 8.41 8.64 1bdeA10 HIS 71 HA 0.05 -0.00 0.42 -0.75 4.63 4.34 1bdeA10 HIS 71 HB2 0.04 -0.05 0.13 -0.04 3.26 3.34 1bdeA10 HIS 71 HB3 0.05 0.12 0.12 -0.04 3.20 3.45 1bdeA10 HIS 71 HD2 0.05 -0.04 0.01 -0.04 6.97 6.94 1bdeA10 HIS 71 HE1 0.29 -0.02 0.04 -0.04 7.75 8.01 1bdeA10 PHE 72 H 0.48 0.52 -0.70 -0.55 8.34 8.09 1bdeA10 PHE 72 HA -0.15 -0.02 0.70 -0.75 4.62 4.41 1bdeA10 PHE 72 HB2 0.19 0.07 0.12 -0.04 3.15 3.49 1bdeA10 PHE 72 HB3 0.11 0.12 0.07 -0.04 3.06 3.32 1bdeA10 PHE 72 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 1bdeA10 PHE 72 HE2 0.00 0.00 0.03 -0.04 7.38 7.37 1bdeA10 PHE 72 HZ -0.01 -0.00 0.03 -0.04 7.32 7.30 1bdeA10 ARG 73 H 0.21 0.42 -0.18 -0.55 8.46 8.35 1bdeA10 ARG 73 HA 0.13 0.12 0.62 -0.75 4.34 4.45 1bdeA10 ARG 73 HB2 0.12 0.05 0.14 -0.04 1.90 2.17 1bdeA10 ARG 73 HB3 0.09 -0.02 0.07 -0.04 1.80 1.90 1bdeA10 ARG 73 HG2 0.19 0.02 -0.19 -0.04 1.67 1.64 1bdeA10 ARG 73 HG3 0.22 0.22 -0.04 -0.04 1.67 2.03 1bdeA10 ARG 73 HD2 0.13 -0.04 -0.11 -0.04 3.22 3.16 1bdeA10 ARG 73 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.23 1bdeA10 ILE 74 H 0.08 0.23 -0.25 -0.55 8.25 7.76 1bdeA10 ILE 74 HA 0.05 0.17 0.72 -0.75 4.18 4.36 1bdeA10 ILE 74 HB 0.07 -0.04 0.20 -0.04 1.89 2.08 1bdeA10 ILE 74 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 1bdeA10 ILE 74 HG13 0.07 0.05 -0.12 -0.04 1.21 1.16 1bdeA10 ILE 74 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.82 1bdeA10 ILE 74 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1bdeA10 GLY 75 H -0.03 0.63 0.15 -0.55 8.43 8.63 1bdeA10 GLY 75 HA2 0.14 0.04 0.36 -0.51 4.01 4.04 1bdeA10 GLY 75 HA3 -0.11 0.11 0.42 -0.51 4.01 3.91 1bdeA10 CYS 76 H -0.32 0.23 0.00 -0.55 8.50 7.87 1bdeA10 CYS 76 HA -0.22 -0.03 0.35 -0.75 4.58 3.92 1bdeA10 CYS 76 HB2 -0.77 -0.06 0.18 -0.04 2.97 2.27 1bdeA10 CYS 76 HB3 -0.21 0.33 0.08 -0.04 2.97 3.13 1bdeA10 ARG 77 H -0.05 0.04 -1.32 -0.55 8.46 6.58 1bdeA10 ARG 77 HA -0.03 0.11 0.74 -0.75 4.34 4.41 1bdeA10 ARG 77 HB2 0.02 -0.07 -0.11 -0.04 1.90 1.70 1bdeA10 ARG 77 HB3 0.02 0.16 -0.02 -0.04 1.80 1.92 1bdeA10 ARG 77 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1bdeA10 ARG 77 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 1bdeA10 ARG 77 HD2 0.04 -0.06 0.06 -0.04 3.22 3.22 1bdeA10 ARG 77 HD3 0.03 0.08 0.07 -0.04 3.22 3.36 1bdeA10 HIS 78 H 0.05 0.53 0.10 -0.55 8.41 8.54 1bdeA10 HIS 78 HA -0.02 0.02 0.47 -0.75 4.63 4.35 1bdeA10 HIS 78 HB2 -0.02 -0.08 0.06 -0.04 3.26 3.18 1bdeA10 HIS 78 HB3 -0.03 0.15 0.11 -0.04 3.20 3.39 1bdeA10 HIS 78 HD2 -0.07 -0.05 0.04 -0.04 6.97 6.85 1bdeA10 HIS 78 HE1 -0.02 -0.02 -0.25 -0.04 7.75 7.41 1bdeA10 SER 79 H -0.42 0.27 -0.36 -0.55 8.46 7.40 1bdeA10 SER 79 HA -0.31 -0.04 0.23 -0.75 4.49 3.63 1bdeA10 SER 79 HB2 -0.13 0.10 -0.25 -0.04 3.95 3.62 1bdeA10 SER 79 HB3 -0.15 0.20 0.32 -0.04 3.93 4.25 1bdeA10 ARG 80 H -0.31 0.15 0.04 -0.55 8.46 7.79 1bdeA10 ARG 80 HA 0.06 0.08 0.30 -0.75 4.34 4.02 1bdeA10 ARG 80 HB2 -0.07 -0.00 0.05 -0.04 1.90 1.83 1bdeA10 ARG 80 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 1bdeA10 ARG 80 HG2 0.12 0.03 0.01 -0.04 1.67 1.78 1bdeA10 ARG 80 HG3 -0.09 -0.00 0.02 -0.04 1.67 1.55 1bdeA10 ARG 80 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1bdeA10 ARG 80 HD3 -0.04 0.00 0.00 -0.04 3.22 3.15 1bdeA10 ILE 81 H -0.11 0.03 -0.77 -0.55 8.25 6.85 1bdeA10 ILE 81 HA -0.01 0.09 0.51 -0.75 4.18 4.02 1bdeA10 ILE 81 HB -0.04 0.05 0.12 -0.04 1.89 1.98 1bdeA10 ILE 81 HG12 -0.06 -0.06 -0.04 -0.04 1.49 1.28 1bdeA10 ILE 81 HG13 -0.04 0.02 -0.00 -0.04 1.21 1.15 1bdeA10 ILE 81 HG23 -0.02 -0.00 0.04 -0.04 0.93 0.91 1bdeA10 ILE 81 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.67 1bdeA10 GLY 82 H 0.04 0.59 -0.48 -0.55 8.43 8.03 1bdeA10 GLY 82 HA2 0.04 0.15 0.26 -0.51 4.01 3.95 1bdeA10 GLY 82 HA3 0.06 0.02 0.13 -0.51 4.01 3.71