============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 4.968 -14.064 -4.360 -99.200 -91.000 TRP6 9 1.020 6.132 -13.636 -2.352 -99.200 -91.000 TYR 14 0.840 2.653 -9.834 -0.772 -99.200 -91.000 TYR 27 0.840 2.583 6.053 6.555 -99.200 -91.000 HIS 31 0.900 -5.533 4.493 -2.058 -99.200 -91.000 PHE 35 1.000 1.090 -1.217 -14.692 -99.200 -91.000 TRP 41 1.040 -0.380 4.900 -4.420 -99.200 -91.000 TRP6 41 1.020 1.049 6.682 -4.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A6 ASP 1 HA 0.28 0.01 0.09 -0.75 4.63 4.27 1p00A6 ASP 1 HB2 0.08 0.00 0.00 -0.04 2.71 2.76 1p00A6 ASP 1 HB3 0.32 -0.07 -0.12 -0.04 2.70 2.78 1p00A6 LYS 2 H 0.37 0.05 -0.06 -0.55 8.42 8.22 1p00A6 LYS 2 HA 0.16 0.09 0.61 -0.75 4.32 4.43 1p00A6 LYS 2 HB2 0.16 0.14 -0.21 -0.04 1.87 1.91 1p00A6 LYS 2 HB3 -0.03 -0.08 0.04 -0.04 1.79 1.68 1p00A6 LYS 2 HG2 0.19 -0.01 -0.08 -0.04 1.46 1.53 1p00A6 LYS 2 HG3 -0.06 0.03 -0.27 -0.04 1.46 1.12 1p00A6 LYS 2 HD2 0.13 0.04 0.04 -0.04 1.69 1.86 1p00A6 LYS 2 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.72 1p00A6 LYS 2 HE2 -0.02 0.12 0.00 -0.04 2.99 3.04 1p00A6 LYS 2 HE3 0.07 -0.05 0.15 -0.04 2.99 3.12 1p00A6 LEU 3 H -0.30 0.16 0.08 -0.55 8.37 7.77 1p00A6 LEU 3 HA -0.78 0.33 0.75 -0.75 4.35 3.89 1p00A6 LEU 3 HB2 -2.24 -0.04 0.07 -0.04 1.64 -0.62 1p00A6 LEU 3 HB3 -0.65 0.02 0.14 -0.04 1.64 1.11 1p00A6 LEU 3 HG -0.49 -0.01 -0.11 -0.04 1.64 0.98 1p00A6 LEU 3 HD13 -1.12 -0.00 0.00 -0.04 0.93 -0.23 1p00A6 LEU 3 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.43 1p00A6 ILE 4 H -0.34 0.34 0.41 -0.55 8.25 8.11 1p00A6 ILE 4 HA -0.17 0.23 0.95 -0.75 4.18 4.44 1p00A6 ILE 4 HB -0.13 0.01 0.08 -0.04 1.89 1.81 1p00A6 ILE 4 HG12 -0.24 0.01 -0.00 -0.04 1.49 1.22 1p00A6 ILE 4 HG13 -0.16 -0.01 -0.23 -0.04 1.21 0.77 1p00A6 ILE 4 HG23 -0.29 0.01 -0.24 -0.04 0.93 0.37 1p00A6 ILE 4 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.55 1p00A6 GLY 5 H -0.26 0.10 0.27 -0.55 8.43 8.00 1p00A6 GLY 5 HA2 -0.11 0.07 0.35 -0.51 4.01 3.81 1p00A6 GLY 5 HA3 -0.09 0.22 0.48 -0.51 4.01 4.10 1p00A6 SER 6 H -0.03 0.83 0.24 -0.55 8.46 8.96 1p00A6 SER 6 HA -0.04 0.15 1.03 -0.75 4.49 4.87 1p00A6 SER 6 HB2 0.04 -0.04 -0.00 -0.04 3.95 3.90 1p00A6 SER 6 HB3 0.02 0.05 -0.07 -0.04 3.93 3.88 1p00A6 CYS 7 H 0.02 0.96 0.28 -0.55 8.50 9.22 1p00A6 CYS 7 HA 0.05 0.14 0.73 -0.75 4.58 4.75 1p00A6 CYS 7 HB2 0.05 0.12 0.25 -0.04 2.97 3.35 1p00A6 CYS 7 HB3 0.04 0.04 0.23 -0.04 2.97 3.25 1p00A6 VAL 8 H 0.24 0.34 -0.71 -0.55 8.24 7.57 1p00A6 VAL 8 HA 0.18 0.18 0.84 -0.75 4.13 4.58 1p00A6 VAL 8 HB 0.06 0.06 -0.20 -0.04 2.12 2.00 1p00A6 VAL 8 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.83 1p00A6 VAL 8 HG23 0.03 0.06 -0.02 -0.04 0.95 0.98 1p00A6 TRP 9 H 0.11 0.18 0.12 -0.55 7.97 7.84 1p00A6 TRP 9 HA -0.70 0.04 0.50 -0.75 4.62 3.70 1p00A6 TRP 9 HB2 -0.50 0.02 0.10 -0.04 3.23 2.82 1p00A6 TRP 9 HB3 -0.21 0.02 0.13 -0.04 3.23 3.13 1p00A6 TRP 9 HD1 -0.11 0.00 -0.06 -0.04 7.22 7.01 1p00A6 TRP 9 HE1 -0.08 0.01 -0.03 -0.04 10.20 10.06 1p00A6 TRP 9 HE3 -1.04 -0.02 0.03 -0.04 7.59 6.52 1p00A6 TRP 9 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1p00A6 TRP 9 HZ3 0.03 0.02 -0.00 -0.04 7.13 7.13 1p00A6 TRP 9 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1p00A6 GLY 10 H -1.02 0.18 0.14 -0.55 8.43 7.19 1p00A6 GLY 10 HA2 -0.82 0.02 0.35 -0.51 4.01 3.04 1p00A6 GLY 10 HA3 -0.39 0.22 0.87 -0.51 4.01 4.19 1p00A6 ALA 11 H -0.15 0.30 -0.30 -0.55 8.40 7.70 1p00A6 ALA 11 HA -0.09 0.08 0.41 -0.75 4.34 3.98 1p00A6 ALA 11 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.40 1p00A6 VAL 12 H -0.07 0.17 0.14 -0.55 8.24 7.93 1p00A6 VAL 12 HA -0.07 0.13 0.47 -0.75 4.13 3.91 1p00A6 VAL 12 HB -0.04 0.03 0.23 -0.04 2.12 2.31 1p00A6 VAL 12 HG13 -0.07 0.02 0.07 -0.04 0.97 0.95 1p00A6 VAL 12 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 1p00A6 ASN 13 H 0.01 0.25 -1.25 -0.55 8.53 6.99 1p00A6 ASN 13 HA 0.01 0.17 0.44 -0.75 4.76 4.62 1p00A6 ASN 13 HB2 -0.04 -0.02 0.34 -0.04 2.88 3.11 1p00A6 ASN 13 HB3 -0.03 0.21 0.08 -0.04 2.79 3.01 1p00A6 ASN 13 HD21 -0.05 0.16 -0.20 -0.04 7.03 6.91 1p00A6 ASN 13 HD22 -0.05 -0.03 -0.16 -0.04 7.74 7.46 1p00A6 TYR 14 H 0.15 0.22 0.11 -0.55 8.29 8.22 1p00A6 TYR 14 HA 0.04 0.32 0.63 -0.75 4.56 4.80 1p00A6 TYR 14 HB2 0.11 0.05 0.16 -0.04 3.06 3.35 1p00A6 TYR 14 HB3 0.18 -0.02 0.13 -0.04 2.98 3.23 1p00A6 TYR 14 HD2 0.25 0.03 -0.19 -0.04 7.15 7.19 1p00A6 TYR 14 HE2 0.05 0.05 -0.21 -0.04 6.85 6.70 1p00A6 THR 15 H -0.12 0.46 0.30 -0.55 8.28 8.38 1p00A6 THR 15 HA -0.30 0.16 0.85 -0.75 4.39 4.35 1p00A6 THR 15 HB -0.13 -0.17 -0.27 -0.04 4.32 3.71 1p00A6 THR 15 HG23 -0.10 0.04 -0.24 -0.04 1.22 0.88 1p00A6 SER 16 H -0.35 0.20 0.03 -0.55 8.46 7.79 1p00A6 SER 16 HA -0.25 0.16 0.51 -0.75 4.49 4.15 1p00A6 SER 16 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.88 1p00A6 SER 16 HB3 -0.16 0.05 0.03 -0.04 3.93 3.81 1p00A6 ASN 17 H -0.11 0.10 -0.16 -0.55 8.53 7.81 1p00A6 ASN 17 HA -0.03 0.26 0.81 -0.75 4.76 5.05 1p00A6 ASN 17 HB2 -0.03 0.02 0.10 -0.04 2.88 2.93 1p00A6 ASN 17 HB3 -0.01 -0.11 0.09 -0.04 2.79 2.71 1p00A6 ASN 17 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.94 1p00A6 ASN 17 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.74 1p00A6 CYS 18 H -0.04 0.35 -0.20 -0.55 8.50 8.06 1p00A6 CYS 18 HA -0.06 0.08 0.18 -0.75 4.58 4.03 1p00A6 CYS 18 HB2 -0.04 0.11 -0.08 -0.04 2.97 2.92 1p00A6 CYS 18 HB3 -0.00 -0.02 -0.09 -0.04 2.97 2.82 1p00A6 ARG 19 H 0.01 0.13 -0.32 -0.55 8.46 7.72 1p00A6 ARG 19 HA 0.04 0.01 0.19 -0.75 4.34 3.83 1p00A6 ARG 19 HB2 0.05 0.20 0.07 -0.04 1.90 2.18 1p00A6 ARG 19 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1p00A6 ARG 19 HG2 0.03 0.04 -0.22 -0.04 1.67 1.49 1p00A6 ARG 19 HG3 0.05 -0.17 0.11 -0.04 1.67 1.62 1p00A6 ARG 19 HD2 0.03 0.04 0.04 -0.04 3.22 3.29 1p00A6 ARG 19 HD3 0.04 0.07 0.09 -0.04 3.22 3.38 1p00A6 ALA 20 H 0.00 0.05 -0.26 -0.55 8.40 7.64 1p00A6 ALA 20 HA 0.02 0.11 0.36 -0.75 4.34 4.07 1p00A6 ALA 20 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1p00A6 GLU 21 H -0.02 0.63 -0.18 -0.55 8.60 8.48 1p00A6 GLU 21 HA -0.00 0.06 0.36 -0.75 4.29 3.95 1p00A6 GLU 21 HB2 -0.05 0.05 0.03 -0.04 2.09 2.09 1p00A6 GLU 21 HB3 -0.04 0.04 -0.07 -0.04 1.99 1.88 1p00A6 GLU 21 HG2 -0.05 0.08 -0.07 -0.04 2.34 2.26 1p00A6 GLU 21 HG3 -0.08 -0.12 -0.16 -0.04 2.34 1.94 1p00A6 CYS 22 H -0.01 0.55 -0.17 -0.55 8.50 8.32 1p00A6 CYS 22 HA 0.04 0.03 0.39 -0.75 4.58 4.29 1p00A6 CYS 22 HB2 0.02 0.12 0.01 -0.04 2.97 3.07 1p00A6 CYS 22 HB3 -0.09 -0.04 0.07 -0.04 2.97 2.87 1p00A6 LYS 23 H 0.06 0.48 -0.23 -0.55 8.42 8.18 1p00A6 LYS 23 HA 0.10 0.24 0.43 -0.75 4.32 4.33 1p00A6 LYS 23 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 1p00A6 LYS 23 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1p00A6 LYS 23 HG2 0.06 0.21 -0.10 -0.04 1.46 1.59 1p00A6 LYS 23 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 1p00A6 LYS 23 HD2 0.04 -0.08 0.00 -0.04 1.69 1.61 1p00A6 LYS 23 HD3 0.03 -0.11 -0.16 -0.04 1.68 1.40 1p00A6 LYS 23 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1p00A6 LYS 23 HE3 0.03 0.09 0.02 -0.04 2.99 3.09 1p00A6 ARG 24 H 0.05 0.46 -0.31 -0.55 8.46 8.11 1p00A6 ARG 24 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1p00A6 ARG 24 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1p00A6 ARG 24 HB3 0.03 0.10 0.16 -0.04 1.80 2.05 1p00A6 ARG 24 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 1p00A6 ARG 24 HG3 0.02 0.04 -0.17 -0.04 1.67 1.52 1p00A6 ARG 24 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1p00A6 ARG 24 HD3 0.01 0.05 0.06 -0.04 3.22 3.30 1p00A6 ARG 25 H 0.10 0.42 -0.19 -0.55 8.46 8.24 1p00A6 ARG 25 HA 0.05 0.00 0.47 -0.75 4.34 4.10 1p00A6 ARG 25 HB2 0.34 0.03 0.17 -0.04 1.90 2.40 1p00A6 ARG 25 HB3 0.17 -0.04 -0.01 -0.04 1.80 1.87 1p00A6 ARG 25 HG2 0.07 -0.05 0.01 -0.04 1.67 1.66 1p00A6 ARG 25 HG3 0.08 0.19 0.07 -0.04 1.67 1.97 1p00A6 ARG 25 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 1p00A6 ARG 25 HD3 0.09 -0.05 -0.10 -0.04 3.22 3.13 1p00A6 GLY 26 H 0.16 0.52 0.06 -0.55 8.43 8.62 1p00A6 GLY 26 HA2 -0.03 0.09 0.21 -0.51 4.01 3.77 1p00A6 GLY 26 HA3 -0.14 0.07 0.71 -0.51 4.01 4.13 1p00A6 TYR 27 H 0.17 0.38 0.19 -0.55 8.29 8.48 1p00A6 TYR 27 HA 0.02 0.19 0.93 -0.75 4.56 4.95 1p00A6 TYR 27 HB2 0.03 -0.08 -0.13 -0.04 3.06 2.84 1p00A6 TYR 27 HB3 0.04 0.03 0.02 -0.04 2.98 3.03 1p00A6 TYR 27 HD2 0.02 0.13 -0.02 -0.04 7.15 7.25 1p00A6 TYR 27 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1p00A6 LYS 28 H 0.16 0.31 0.19 -0.55 8.42 8.52 1p00A6 LYS 28 HA 0.06 0.05 0.39 -0.75 4.32 4.07 1p00A6 LYS 28 HB2 0.09 0.02 0.01 -0.04 1.87 1.94 1p00A6 LYS 28 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 1p00A6 LYS 28 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1p00A6 LYS 28 HG3 0.08 0.04 0.15 -0.04 1.46 1.69 1p00A6 LYS 28 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 1p00A6 LYS 28 HD3 0.07 0.06 -0.27 -0.04 1.68 1.49 1p00A6 LYS 28 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1p00A6 LYS 28 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1p00A6 GLY 29 H 0.13 0.22 -0.04 -0.55 8.43 8.20 1p00A6 GLY 29 HA2 0.07 0.19 0.42 -0.51 4.01 4.18 1p00A6 GLY 29 HA3 0.07 0.02 0.38 -0.51 4.01 3.96 1p00A6 GLY 30 H 0.09 0.31 0.21 -0.55 8.43 8.49 1p00A6 GLY 30 HA2 0.15 0.19 0.59 -0.51 4.01 4.43 1p00A6 GLY 30 HA3 0.05 0.05 0.14 -0.51 4.01 3.74 1p00A6 HIS 31 H 0.09 0.55 0.13 -0.55 8.41 8.62 1p00A6 HIS 31 HA 0.05 0.02 0.58 -0.75 4.63 4.52 1p00A6 HIS 31 HB2 0.04 0.06 0.02 -0.04 3.26 3.35 1p00A6 HIS 31 HB3 0.04 0.08 -0.18 -0.04 3.20 3.10 1p00A6 HIS 31 HD2 0.09 -0.02 -0.12 -0.04 6.97 6.88 1p00A6 HIS 31 HE1 -0.17 -0.02 -0.09 -0.04 7.75 7.43 1p00A6 CYS 32 H 0.08 0.15 0.14 -0.55 8.50 8.33 1p00A6 CYS 32 HA 0.03 0.21 0.72 -0.75 4.58 4.78 1p00A6 CYS 32 HB2 0.05 0.03 0.16 -0.04 2.97 3.17 1p00A6 CYS 32 HB3 0.04 0.21 -0.09 -0.04 2.97 3.09 1p00A6 GLY 33 H 0.16 0.83 0.14 -0.55 8.43 9.01 1p00A6 GLY 33 HA2 0.08 0.14 0.53 -0.51 4.01 4.25 1p00A6 GLY 33 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 1p00A6 SER 34 H 0.04 0.16 0.12 -0.55 8.46 8.23 1p00A6 SER 34 HA 0.08 0.09 0.33 -0.75 4.49 4.23 1p00A6 SER 34 HB2 0.36 0.05 -0.08 -0.04 3.95 4.23 1p00A6 SER 34 HB3 0.39 0.19 0.15 -0.04 3.93 4.62 1p00A6 PHE 35 H 0.30 0.14 0.20 -0.55 8.34 8.43 1p00A6 PHE 35 HA 0.04 0.05 0.46 -0.75 4.62 4.42 1p00A6 PHE 35 HB2 0.06 0.04 0.15 -0.04 3.15 3.36 1p00A6 PHE 35 HB3 0.06 -0.01 0.19 -0.04 3.06 3.26 1p00A6 PHE 35 HD2 0.03 -0.03 0.02 -0.04 7.28 7.26 1p00A6 PHE 35 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1p00A6 PHE 35 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1p00A6 ALA 36 H -0.11 0.18 0.23 -0.55 8.40 8.14 1p00A6 ALA 36 HA -0.19 0.05 0.31 -0.75 4.34 3.76 1p00A6 ALA 36 HB3 -0.58 0.01 -0.06 -0.04 1.41 0.73 1p00A6 ASN 37 H -0.00 0.33 -0.97 -0.55 8.53 7.34 1p00A6 ASN 37 HA 0.06 -0.17 -0.11 -0.75 4.76 3.78 1p00A6 ASN 37 HB2 -0.00 0.15 -0.21 -0.04 2.88 2.78 1p00A6 ASN 37 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 1p00A6 ASN 37 HD21 -0.00 0.04 -0.18 -0.04 7.03 6.84 1p00A6 ASN 37 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1p00A6 VAL 38 H 0.01 0.40 -0.36 -0.55 8.24 7.73 1p00A6 VAL 38 HA 0.03 0.21 0.69 -0.75 4.13 4.30 1p00A6 VAL 38 HB 0.02 -0.15 -0.09 -0.04 2.12 1.86 1p00A6 VAL 38 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.77 1p00A6 VAL 38 HG23 0.01 0.09 -0.04 -0.04 0.95 0.97 1p00A6 ASN 39 H 0.11 0.25 0.09 -0.55 8.53 8.44 1p00A6 ASN 39 HA -0.06 0.10 0.59 -0.75 4.76 4.65 1p00A6 ASN 39 HB2 0.40 0.07 0.09 -0.04 2.88 3.40 1p00A6 ASN 39 HB3 -0.02 0.01 -0.08 -0.04 2.79 2.67 1p00A6 ASN 39 HD21 0.32 -0.19 0.15 -0.04 7.03 7.27 1p00A6 ASN 39 HD22 0.20 0.04 0.06 -0.04 7.74 8.00 1p00A6 CYS 40 H -0.20 0.59 0.35 -0.55 8.50 8.70 1p00A6 CYS 40 HA -0.06 0.14 0.66 -0.75 4.58 4.57 1p00A6 CYS 40 HB2 -0.08 -0.00 -0.12 -0.04 2.97 2.73 1p00A6 CYS 40 HB3 -0.16 -0.01 -0.13 -0.04 2.97 2.64 1p00A6 TRP 41 H -0.02 0.74 0.23 -0.55 7.97 8.38 1p00A6 TRP 41 HA -0.13 0.22 0.73 -0.75 4.62 4.68 1p00A6 TRP 41 HB2 -0.52 0.06 0.05 -0.04 3.23 2.78 1p00A6 TRP 41 HB3 -0.05 -0.09 -0.13 -0.04 3.23 2.92 1p00A6 TRP 41 HD1 -0.25 0.20 -0.20 -0.04 7.22 6.93 1p00A6 TRP 41 HE1 -0.04 -0.05 -0.21 -0.04 10.20 9.86 1p00A6 TRP 41 HE3 -0.01 -0.06 -0.25 -0.04 7.59 7.23 1p00A6 TRP 41 HZ2 0.00 -0.03 -0.04 -0.04 7.44 7.33 1p00A6 TRP 41 HZ3 0.00 0.09 -0.10 -0.04 7.13 7.08 1p00A6 TRP 41 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1p00A6 CYS 42 H -0.07 0.85 0.23 -0.55 8.50 8.95 1p00A6 CYS 42 HA 0.01 0.02 0.69 -0.75 4.58 4.54 1p00A6 CYS 42 HB2 -0.43 0.01 0.04 -0.04 2.97 2.55 1p00A6 CYS 42 HB3 -0.31 0.09 0.07 -0.04 2.97 2.78 1p00A6 GLU 43 H 0.13 0.28 -0.50 -0.55 8.60 7.96 1p00A6 GLU 43 HA 0.15 0.11 0.37 -0.75 4.29 4.17 1p00A6 GLU 43 HB2 0.10 -0.19 -0.00 -0.04 2.09 1.96 1p00A6 GLU 43 HB3 0.07 0.13 -0.10 -0.04 1.99 2.06 1p00A6 GLU 43 HG2 0.16 -0.08 -0.19 -0.04 2.34 2.19 1p00A6 GLU 43 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 1p00A6 THR 44 H 0.13 0.28 0.08 -0.55 8.28 8.21 1p00A6 THR 44 HA 0.13 0.14 0.69 -0.75 4.39 4.60 1p00A6 THR 44 HB 0.13 -0.02 0.01 -0.04 4.32 4.40 1p00A6 THR 44 HG23 0.28 -0.01 -0.40 -0.04 1.22 1.05