============================================================================= 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 -2.022 -3.862 -4.172 -99.200 -91.000 TRP 5 1.040 -0.145 6.735 2.452 -99.200 -91.000 TRP6 5 1.020 1.647 8.174 2.781 -99.200 -91.000 PHE 20 1.000 16.998 12.514 -7.813 -99.200 -91.000 HIS 22 0.900 17.429 21.342 -13.079 -99.200 -91.000 PHE 23 1.000 23.027 18.986 -9.503 -99.200 -91.000 HIS 29 0.900 22.574 21.650 -21.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA12 TYR 50 H 0.11 0.16 0.08 -0.55 8.29 8.09 1bdeA12 TYR 50 HA 0.03 0.00 0.11 -0.75 4.56 3.95 1bdeA12 TYR 50 HB2 0.02 0.04 0.07 -0.04 3.06 3.14 1bdeA12 TYR 50 HB3 0.02 -0.03 0.11 -0.04 2.98 3.05 1bdeA12 TYR 50 HD2 0.02 -0.03 0.07 -0.04 7.15 7.17 1bdeA12 TYR 50 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 1bdeA12 GLY 51 H 0.06 0.20 0.07 -0.55 8.43 8.21 1bdeA12 GLY 51 HA2 0.12 0.11 0.40 -0.51 4.01 4.13 1bdeA12 GLY 51 HA3 0.14 0.05 0.44 -0.51 4.01 4.14 1bdeA12 ASP 52 H 0.12 0.61 0.52 -0.55 8.40 9.10 1bdeA12 ASP 52 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 1bdeA12 ASP 52 HB2 0.11 0.11 0.16 -0.04 2.71 3.05 1bdeA12 ASP 52 HB3 0.07 0.02 0.14 -0.04 2.70 2.88 1bdeA12 THR 53 H 0.05 0.10 -0.33 -0.55 8.28 7.55 1bdeA12 THR 53 HA -0.07 0.10 0.41 -0.75 4.39 4.08 1bdeA12 THR 53 HB -0.05 0.00 0.01 -0.04 4.32 4.24 1bdeA12 THR 53 HG23 -0.16 0.02 0.02 -0.04 1.22 1.07 1bdeA12 TRP 54 H 0.18 0.35 -0.25 -0.55 7.97 7.70 1bdeA12 TRP 54 HA -0.02 0.17 0.72 -0.75 4.62 4.74 1bdeA12 TRP 54 HB2 -0.02 0.02 0.21 -0.04 3.23 3.39 1bdeA12 TRP 54 HB3 -0.03 0.02 -0.02 -0.04 3.23 3.17 1bdeA12 TRP 54 HD1 -0.01 -0.05 0.01 -0.04 7.22 7.13 1bdeA12 TRP 54 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 1bdeA12 TRP 54 HE3 -0.02 -0.04 0.02 -0.04 7.59 7.52 1bdeA12 TRP 54 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1bdeA12 TRP 54 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.09 1bdeA12 TRP 54 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 1bdeA12 ALA 55 H 0.18 0.60 0.11 -0.55 8.40 8.74 1bdeA12 ALA 55 HA 0.07 0.08 0.33 -0.75 4.34 4.06 1bdeA12 ALA 55 HB3 -0.06 -0.00 -0.07 -0.04 1.41 1.24 1bdeA12 GLY 56 H 0.02 0.51 -0.03 -0.55 8.43 8.38 1bdeA12 GLY 56 HA2 -0.00 0.04 0.43 -0.51 4.01 3.97 1bdeA12 GLY 56 HA3 -0.00 0.12 0.33 -0.51 4.01 3.94 1bdeA12 VAL 57 H -0.02 0.28 -0.43 -0.55 8.24 7.52 1bdeA12 VAL 57 HA -0.04 0.03 0.54 -0.75 4.13 3.90 1bdeA12 VAL 57 HB -0.16 0.17 0.22 -0.04 2.12 2.32 1bdeA12 VAL 57 HG13 -0.13 -0.02 0.00 -0.04 0.97 0.78 1bdeA12 VAL 57 HG23 -0.13 -0.03 0.10 -0.04 0.95 0.84 1bdeA12 GLU 58 H 0.06 0.60 -0.19 -0.55 8.60 8.52 1bdeA12 GLU 58 HA 0.06 0.06 0.49 -0.75 4.29 4.15 1bdeA12 GLU 58 HB2 0.15 0.16 0.11 -0.04 2.09 2.47 1bdeA12 GLU 58 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 1bdeA12 GLU 58 HG2 0.30 -0.00 0.01 -0.04 2.34 2.61 1bdeA12 GLU 58 HG3 0.19 -0.05 -0.02 -0.04 2.34 2.42 1bdeA12 ALA 59 H 0.01 0.23 -0.62 -0.55 8.40 7.48 1bdeA12 ALA 59 HA -0.00 0.09 0.62 -0.75 4.34 4.29 1bdeA12 ALA 59 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 1bdeA12 ILE 60 H -0.01 0.52 0.02 -0.55 8.25 8.23 1bdeA12 ILE 60 HA -0.03 0.05 0.56 -0.75 4.18 4.01 1bdeA12 ILE 60 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 1bdeA12 ILE 60 HG12 -0.03 0.11 0.12 -0.04 1.49 1.65 1bdeA12 ILE 60 HG13 -0.03 0.17 0.21 -0.04 1.21 1.51 1bdeA12 ILE 60 HG23 -0.02 0.03 0.05 -0.04 0.93 0.95 1bdeA12 ILE 60 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1bdeA12 ILE 61 H -0.02 0.53 -0.23 -0.55 8.25 7.99 1bdeA12 ILE 61 HA -0.03 0.01 0.36 -0.75 4.18 3.77 1bdeA12 ILE 61 HB 0.01 0.13 0.21 -0.04 1.89 2.19 1bdeA12 ILE 61 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.43 1bdeA12 ILE 61 HG13 -0.03 0.02 0.08 -0.04 1.21 1.24 1bdeA12 ILE 61 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1bdeA12 ILE 61 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 1bdeA12 ARG 62 H -0.02 0.21 -0.97 -0.55 8.46 7.12 1bdeA12 ARG 62 HA -0.05 0.09 0.52 -0.75 4.34 4.15 1bdeA12 ARG 62 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 1bdeA12 ARG 62 HB3 -0.03 0.09 0.18 -0.04 1.80 2.00 1bdeA12 ARG 62 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.42 1bdeA12 ARG 62 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 1bdeA12 ARG 62 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1bdeA12 ARG 62 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 1bdeA12 ILE 63 H -0.05 0.38 0.03 -0.55 8.25 8.07 1bdeA12 ILE 63 HA -0.10 0.04 0.50 -0.75 4.18 3.86 1bdeA12 ILE 63 HB -0.05 -0.01 0.05 -0.04 1.89 1.84 1bdeA12 ILE 63 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.47 1bdeA12 ILE 63 HG13 -0.04 0.17 0.27 -0.04 1.21 1.58 1bdeA12 ILE 63 HG23 -0.03 0.01 0.05 -0.04 0.93 0.91 1bdeA12 ILE 63 HD13 -0.04 0.00 0.05 -0.04 0.88 0.86 1bdeA12 LEU 64 H -0.08 0.69 -0.20 -0.55 8.37 8.24 1bdeA12 LEU 64 HA -0.07 0.03 0.47 -0.75 4.35 4.02 1bdeA12 LEU 64 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1bdeA12 LEU 64 HB3 -0.06 0.08 0.09 -0.04 1.64 1.71 1bdeA12 LEU 64 HG -0.05 0.02 -0.18 -0.04 1.64 1.39 1bdeA12 LEU 64 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.90 1bdeA12 LEU 64 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1bdeA12 GLN 65 H -0.17 0.28 -0.55 -0.55 8.47 7.49 1bdeA12 GLN 65 HA -0.22 0.09 0.61 -0.75 4.36 4.09 1bdeA12 GLN 65 HB2 -0.20 0.23 0.28 -0.04 2.15 2.42 1bdeA12 GLN 65 HB3 -0.41 -0.04 0.03 -0.04 2.02 1.56 1bdeA12 GLN 65 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 1bdeA12 GLN 65 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 1bdeA12 GLN 65 HE21 -0.01 -0.09 0.05 -0.04 6.97 6.88 1bdeA12 GLN 65 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1bdeA12 GLN 66 H -0.45 0.74 0.13 -0.55 8.47 8.35 1bdeA12 GLN 66 HA -1.03 0.02 0.36 -0.75 4.36 2.95 1bdeA12 GLN 66 HB2 -0.19 0.01 0.23 -0.04 2.15 2.16 1bdeA12 GLN 66 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.85 1bdeA12 GLN 66 HG2 -0.06 -0.04 0.07 -0.04 2.40 2.33 1bdeA12 GLN 66 HG3 -0.20 0.14 0.14 -0.04 2.39 2.43 1bdeA12 GLN 66 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1bdeA12 GLN 66 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1bdeA12 LEU 67 H -0.22 0.57 -0.38 -0.55 8.37 7.80 1bdeA12 LEU 67 HA -0.02 0.08 0.68 -0.75 4.35 4.33 1bdeA12 LEU 67 HB2 -0.06 0.10 0.12 -0.04 1.64 1.76 1bdeA12 LEU 67 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 1bdeA12 LEU 67 HG -0.08 0.02 0.13 -0.04 1.64 1.67 1bdeA12 LEU 67 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1bdeA12 LEU 67 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1bdeA12 LEU 68 H -0.15 0.36 -0.30 -0.55 8.37 7.74 1bdeA12 LEU 68 HA 0.04 -0.02 0.45 -0.75 4.35 4.06 1bdeA12 LEU 68 HB2 -0.03 0.01 0.23 -0.04 1.64 1.82 1bdeA12 LEU 68 HB3 -0.06 0.13 0.35 -0.04 1.64 2.02 1bdeA12 LEU 68 HG 0.12 -0.01 -0.08 -0.04 1.64 1.63 1bdeA12 LEU 68 HD13 -0.03 -0.03 0.12 -0.04 0.93 0.94 1bdeA12 LEU 68 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1bdeA12 PHE 69 H -0.03 0.23 -0.91 -0.55 8.34 7.08 1bdeA12 PHE 69 HA 0.08 0.04 0.47 -0.75 4.62 4.46 1bdeA12 PHE 69 HB2 0.04 0.28 0.12 -0.04 3.15 3.55 1bdeA12 PHE 69 HB3 0.05 -0.08 0.00 -0.04 3.06 2.99 1bdeA12 PHE 69 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.14 1bdeA12 PHE 69 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1bdeA12 PHE 69 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 1bdeA12 ILE 70 H 0.17 0.32 -0.27 -0.55 8.25 7.92 1bdeA12 ILE 70 HA 0.14 -0.00 0.35 -0.75 4.18 3.92 1bdeA12 ILE 70 HB 0.09 0.16 0.17 -0.04 1.89 2.27 1bdeA12 ILE 70 HG12 0.07 -0.05 0.11 -0.04 1.49 1.59 1bdeA12 ILE 70 HG13 0.08 0.14 0.31 -0.04 1.21 1.71 1bdeA12 ILE 70 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 1bdeA12 ILE 70 HD13 0.03 -0.00 0.13 -0.04 0.88 1.00 1bdeA12 HIS 71 H 0.22 0.32 -0.38 -0.55 8.41 8.03 1bdeA12 HIS 71 HA 0.03 0.00 0.38 -0.75 4.63 4.29 1bdeA12 HIS 71 HB2 0.04 -0.02 0.11 -0.04 3.26 3.36 1bdeA12 HIS 71 HB3 0.10 0.29 0.13 -0.04 3.20 3.67 1bdeA12 HIS 71 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1bdeA12 HIS 71 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 1bdeA12 PHE 72 H 0.41 0.47 -0.27 -0.55 8.34 8.39 1bdeA12 PHE 72 HA -0.07 -0.01 0.46 -0.75 4.62 4.25 1bdeA12 PHE 72 HB2 0.18 -0.01 0.16 -0.04 3.15 3.43 1bdeA12 PHE 72 HB3 0.08 0.18 0.13 -0.04 3.06 3.41 1bdeA12 PHE 72 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 1bdeA12 PHE 72 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.34 1bdeA12 PHE 72 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 1bdeA12 ARG 73 H 0.16 0.43 -0.29 -0.55 8.46 8.20 1bdeA12 ARG 73 HA 0.03 0.06 0.53 -0.75 4.34 4.21 1bdeA12 ARG 73 HB2 0.09 0.10 0.16 -0.04 1.90 2.21 1bdeA12 ARG 73 HB3 0.08 -0.03 0.05 -0.04 1.80 1.86 1bdeA12 ARG 73 HG2 0.26 -0.05 -0.13 -0.04 1.67 1.70 1bdeA12 ARG 73 HG3 0.21 0.22 -0.10 -0.04 1.67 1.96 1bdeA12 ARG 73 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.25 1bdeA12 ARG 73 HD3 0.16 -0.02 -0.11 -0.04 3.22 3.22 1bdeA12 ILE 74 H -0.01 0.66 -0.02 -0.55 8.25 8.33 1bdeA12 ILE 74 HA 0.06 0.04 0.40 -0.75 4.18 3.92 1bdeA12 ILE 74 HB -0.07 0.08 0.18 -0.04 1.89 2.05 1bdeA12 ILE 74 HG12 0.07 -0.01 -0.00 -0.04 1.49 1.51 1bdeA12 ILE 74 HG13 0.04 0.02 -0.04 -0.04 1.21 1.20 1bdeA12 ILE 74 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.58 1bdeA12 ILE 74 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1bdeA12 GLY 75 H -0.28 0.67 -0.05 -0.55 8.43 8.22 1bdeA12 GLY 75 HA2 -0.25 -0.01 0.41 -0.51 4.01 3.65 1bdeA12 GLY 75 HA3 -0.29 0.05 0.32 -0.51 4.01 3.58 1bdeA12 CYS 76 H -0.28 0.37 -0.20 -0.55 8.50 7.85 1bdeA12 CYS 76 HA -0.13 -0.01 0.31 -0.75 4.58 4.00 1bdeA12 CYS 76 HB2 -0.13 0.11 0.15 -0.04 2.97 3.06 1bdeA12 CYS 76 HB3 -0.10 -0.03 0.01 -0.04 2.97 2.81 1bdeA12 ARG 77 H -0.02 0.53 -0.28 -0.55 8.46 8.14 1bdeA12 ARG 77 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1bdeA12 ARG 77 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.86 1bdeA12 ARG 77 HB3 0.01 -0.03 0.09 -0.04 1.80 1.84 1bdeA12 ARG 77 HG2 0.09 0.14 0.30 -0.04 1.67 2.15 1bdeA12 ARG 77 HG3 0.17 0.02 -0.14 -0.04 1.67 1.68 1bdeA12 ARG 77 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 1bdeA12 ARG 77 HD3 0.08 -0.09 -0.04 -0.04 3.22 3.13 1bdeA12 HIS 78 H 0.12 0.40 -0.52 -0.55 8.41 7.87 1bdeA12 HIS 78 HA -0.03 0.07 0.65 -0.75 4.63 4.55 1bdeA12 HIS 78 HB2 -0.07 0.16 0.26 -0.04 3.26 3.58 1bdeA12 HIS 78 HB3 -0.04 -0.14 0.02 -0.04 3.20 3.00 1bdeA12 HIS 78 HD2 -0.03 -0.05 0.01 -0.04 6.97 6.86 1bdeA12 HIS 78 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.59 1bdeA12 SER 79 H 0.03 0.37 -0.00 -0.55 8.46 8.31 1bdeA12 SER 79 HA -0.01 0.12 0.31 -0.75 4.49 4.16 1bdeA12 SER 79 HB2 -0.00 0.31 0.32 -0.04 3.95 4.53 1bdeA12 SER 79 HB3 0.02 -0.12 -0.13 -0.04 3.93 3.65 1bdeA12 ARG 80 H 0.00 0.16 0.10 -0.55 8.46 8.17 1bdeA12 ARG 80 HA -0.03 0.01 0.34 -0.75 4.34 3.90 1bdeA12 ARG 80 HB2 -0.07 0.05 -0.17 -0.04 1.90 1.66 1bdeA12 ARG 80 HB3 -0.05 0.16 0.06 -0.04 1.80 1.93 1bdeA12 ARG 80 HG2 -0.08 0.01 0.01 -0.04 1.67 1.57 1bdeA12 ARG 80 HG3 -0.04 0.01 0.04 -0.04 1.67 1.64 1bdeA12 ARG 80 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.11 1bdeA12 ARG 80 HD3 -0.13 -0.02 -0.06 -0.04 3.22 2.96 1bdeA12 ILE 81 H -0.01 0.05 -0.11 -0.55 8.25 7.63 1bdeA12 ILE 81 HA -0.01 -0.02 0.23 -0.75 4.18 3.64 1bdeA12 ILE 81 HB -0.01 0.25 0.20 -0.04 1.89 2.29 1bdeA12 ILE 81 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 1bdeA12 ILE 81 HG13 -0.01 -0.15 -0.56 -0.04 1.21 0.44 1bdeA12 ILE 81 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.97 1bdeA12 ILE 81 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1bdeA12 GLY 82 H -0.01 0.04 -0.84 -0.55 8.43 7.07 1bdeA12 GLY 82 HA2 -0.01 0.14 0.43 -0.51 4.01 4.06 1bdeA12 GLY 82 HA3 -0.01 0.15 0.14 -0.51 4.01 3.78