============================================================================= 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 5.158 -13.716 -4.458 -99.200 -91.000 TRP6 9 1.020 6.343 -12.926 -2.575 -99.200 -91.000 TYR 14 0.840 2.310 -9.315 -1.272 -99.200 -91.000 TYR 27 0.840 2.057 6.657 6.373 -99.200 -91.000 HIS 31 0.900 -5.322 4.461 -2.211 -99.200 -91.000 PHE 35 1.000 -1.102 -1.360 -16.122 -99.200 -91.000 TRP 41 1.040 0.157 5.279 -4.272 -99.200 -91.000 TRP6 41 1.020 1.709 7.041 -4.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A3 ASP 1 HA 0.20 -0.05 0.20 -0.75 4.63 4.22 1p00A3 ASP 1 HB2 0.32 -0.05 -0.06 -0.04 2.71 2.89 1p00A3 ASP 1 HB3 0.36 0.03 0.09 -0.04 2.70 3.13 1p00A3 LYS 2 H 0.21 0.31 0.16 -0.55 8.42 8.55 1p00A3 LYS 2 HA 0.07 0.18 0.90 -0.75 4.32 4.73 1p00A3 LYS 2 HB2 0.17 0.09 -0.11 -0.04 1.87 1.98 1p00A3 LYS 2 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.71 1p00A3 LYS 2 HG2 0.11 0.01 -0.11 -0.04 1.46 1.43 1p00A3 LYS 2 HG3 -0.19 -0.06 -0.50 -0.04 1.46 0.67 1p00A3 LYS 2 HD2 -0.07 -0.10 0.09 -0.04 1.69 1.56 1p00A3 LYS 2 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1p00A3 LYS 2 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1p00A3 LYS 2 HE3 -0.09 0.15 -0.10 -0.04 2.99 2.91 1p00A3 LEU 3 H -0.37 0.23 0.12 -0.55 8.37 7.81 1p00A3 LEU 3 HA -0.75 0.18 0.88 -0.75 4.35 3.90 1p00A3 LEU 3 HB2 -2.11 -0.01 0.02 -0.04 1.64 -0.50 1p00A3 LEU 3 HB3 -0.66 0.04 0.15 -0.04 1.64 1.13 1p00A3 LEU 3 HG -0.49 -0.00 -0.16 -0.04 1.64 0.95 1p00A3 LEU 3 HD13 -1.12 0.06 -0.08 -0.04 0.93 -0.25 1p00A3 LEU 3 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.42 1p00A3 ILE 4 H -0.34 0.36 0.32 -0.55 8.25 8.04 1p00A3 ILE 4 HA -0.17 0.21 0.80 -0.75 4.18 4.27 1p00A3 ILE 4 HB -0.12 0.01 0.03 -0.04 1.89 1.77 1p00A3 ILE 4 HG12 -0.22 0.06 0.07 -0.04 1.49 1.35 1p00A3 ILE 4 HG13 -0.16 -0.01 -0.14 -0.04 1.21 0.85 1p00A3 ILE 4 HG23 -0.24 0.00 -0.14 -0.04 0.93 0.51 1p00A3 ILE 4 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 1p00A3 GLY 5 H -0.26 0.14 0.17 -0.55 8.43 7.94 1p00A3 GLY 5 HA2 -0.11 0.06 0.31 -0.51 4.01 3.75 1p00A3 GLY 5 HA3 -0.09 0.31 0.51 -0.51 4.01 4.24 1p00A3 SER 6 H -0.02 0.73 0.22 -0.55 8.46 8.84 1p00A3 SER 6 HA -0.04 0.20 1.12 -0.75 4.49 5.02 1p00A3 SER 6 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 1p00A3 SER 6 HB3 0.04 0.06 -0.02 -0.04 3.93 3.97 1p00A3 CYS 7 H 0.02 0.77 0.22 -0.55 8.50 8.97 1p00A3 CYS 7 HA -0.05 0.15 0.67 -0.75 4.58 4.60 1p00A3 CYS 7 HB2 0.05 0.03 0.06 -0.04 2.97 3.06 1p00A3 CYS 7 HB3 0.02 0.06 0.16 -0.04 2.97 3.17 1p00A3 VAL 8 H 0.31 0.25 -0.78 -0.55 8.24 7.48 1p00A3 VAL 8 HA 0.21 0.17 0.84 -0.75 4.13 4.60 1p00A3 VAL 8 HB 0.09 -0.10 0.00 -0.04 2.12 2.06 1p00A3 VAL 8 HG13 0.05 0.02 -0.04 -0.04 0.97 0.95 1p00A3 VAL 8 HG23 0.07 0.04 -0.13 -0.04 0.95 0.89 1p00A3 TRP 9 H 0.12 0.17 0.11 -0.55 7.97 7.83 1p00A3 TRP 9 HA -0.52 0.03 0.51 -0.75 4.62 3.89 1p00A3 TRP 9 HB2 -0.48 0.02 0.10 -0.04 3.23 2.83 1p00A3 TRP 9 HB3 -0.19 0.02 0.13 -0.04 3.23 3.15 1p00A3 TRP 9 HD1 -0.11 0.00 -0.05 -0.04 7.22 7.03 1p00A3 TRP 9 HE1 -0.08 0.01 -0.03 -0.04 10.20 10.06 1p00A3 TRP 9 HE3 -0.75 -0.01 0.04 -0.04 7.59 6.83 1p00A3 TRP 9 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.34 1p00A3 TRP 9 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 1p00A3 TRP 9 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.13 1p00A3 GLY 10 H -0.89 0.19 0.13 -0.55 8.43 7.32 1p00A3 GLY 10 HA2 -0.78 0.02 0.34 -0.51 4.01 3.08 1p00A3 GLY 10 HA3 -0.34 0.21 0.80 -0.51 4.01 4.17 1p00A3 ALA 11 H -0.14 0.30 -0.08 -0.55 8.40 7.93 1p00A3 ALA 11 HA -0.11 0.10 0.48 -0.75 4.34 4.06 1p00A3 ALA 11 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1p00A3 VAL 12 H -0.08 0.19 0.14 -0.55 8.24 7.94 1p00A3 VAL 12 HA -0.06 0.12 0.50 -0.75 4.13 3.93 1p00A3 VAL 12 HB -0.03 0.03 0.24 -0.04 2.12 2.32 1p00A3 VAL 12 HG13 -0.08 0.02 0.06 -0.04 0.97 0.93 1p00A3 VAL 12 HG23 -0.04 0.01 0.06 -0.04 0.95 0.93 1p00A3 ASN 13 H 0.03 0.46 -0.90 -0.55 8.53 7.58 1p00A3 ASN 13 HA 0.02 0.18 0.45 -0.75 4.76 4.65 1p00A3 ASN 13 HB2 -0.04 0.08 0.30 -0.04 2.88 3.18 1p00A3 ASN 13 HB3 -0.03 0.19 -0.05 -0.04 2.79 2.86 1p00A3 ASN 13 HD21 -0.04 0.13 -0.24 -0.04 7.03 6.84 1p00A3 ASN 13 HD22 -0.04 -0.02 -0.15 -0.04 7.74 7.49 1p00A3 TYR 14 H 0.21 0.19 0.15 -0.55 8.29 8.29 1p00A3 TYR 14 HA 0.07 0.37 0.64 -0.75 4.56 4.88 1p00A3 TYR 14 HB2 0.28 0.03 0.16 -0.04 3.06 3.49 1p00A3 TYR 14 HB3 0.32 -0.03 0.11 -0.04 2.98 3.33 1p00A3 TYR 14 HD2 0.15 0.03 -0.18 -0.04 7.15 7.11 1p00A3 TYR 14 HE2 0.01 0.01 -0.33 -0.04 6.85 6.49 1p00A3 THR 15 H -0.27 0.52 0.18 -0.55 8.28 8.16 1p00A3 THR 15 HA -0.19 0.15 0.68 -0.75 4.39 4.27 1p00A3 THR 15 HB -0.16 -0.15 -0.22 -0.04 4.32 3.75 1p00A3 THR 15 HG23 -0.12 0.05 -0.22 -0.04 1.22 0.89 1p00A3 SER 16 H -0.20 0.20 0.05 -0.55 8.46 7.96 1p00A3 SER 16 HA -0.31 0.15 0.43 -0.75 4.49 4.00 1p00A3 SER 16 HB2 -0.07 -0.07 0.08 -0.04 3.95 3.85 1p00A3 SER 16 HB3 -0.05 0.05 0.01 -0.04 3.93 3.89 1p00A3 ASN 17 H -0.10 0.11 -0.17 -0.55 8.53 7.82 1p00A3 ASN 17 HA -0.06 0.27 0.80 -0.75 4.76 5.03 1p00A3 ASN 17 HB2 -0.03 0.01 0.08 -0.04 2.88 2.90 1p00A3 ASN 17 HB3 -0.02 -0.08 0.10 -0.04 2.79 2.75 1p00A3 ASN 17 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 1p00A3 ASN 17 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 1p00A3 CYS 18 H -0.08 0.35 -0.29 -0.55 8.50 7.93 1p00A3 CYS 18 HA -0.08 0.06 0.15 -0.75 4.58 3.95 1p00A3 CYS 18 HB2 -0.06 0.10 -0.07 -0.04 2.97 2.89 1p00A3 CYS 18 HB3 -0.02 -0.02 -0.07 -0.04 2.97 2.82 1p00A3 ARG 19 H -0.00 0.13 -0.26 -0.55 8.46 7.78 1p00A3 ARG 19 HA 0.03 0.01 0.25 -0.75 4.34 3.88 1p00A3 ARG 19 HB2 0.04 0.19 0.15 -0.04 1.90 2.24 1p00A3 ARG 19 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1p00A3 ARG 19 HG2 0.03 0.08 -0.11 -0.04 1.67 1.63 1p00A3 ARG 19 HG3 0.05 -0.28 0.20 -0.04 1.67 1.60 1p00A3 ARG 19 HD2 0.04 0.08 0.12 -0.04 3.22 3.42 1p00A3 ARG 19 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 1p00A3 ALA 20 H -0.00 0.06 -0.18 -0.55 8.40 7.74 1p00A3 ALA 20 HA 0.01 0.10 0.38 -0.75 4.34 4.08 1p00A3 ALA 20 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1p00A3 GLU 21 H -0.02 0.72 -0.21 -0.55 8.60 8.55 1p00A3 GLU 21 HA -0.01 0.06 0.33 -0.75 4.29 3.92 1p00A3 GLU 21 HB2 -0.05 0.08 -0.04 -0.04 2.09 2.03 1p00A3 GLU 21 HB3 -0.04 0.04 -0.08 -0.04 1.99 1.88 1p00A3 GLU 21 HG2 -0.05 0.21 -0.38 -0.04 2.34 2.08 1p00A3 GLU 21 HG3 -0.08 -0.10 -0.21 -0.04 2.34 1.91 1p00A3 CYS 22 H -0.02 0.46 -0.21 -0.55 8.50 8.19 1p00A3 CYS 22 HA 0.03 0.02 0.35 -0.75 4.58 4.23 1p00A3 CYS 22 HB2 0.03 0.11 -0.05 -0.04 2.97 3.01 1p00A3 CYS 22 HB3 -0.06 -0.06 0.04 -0.04 2.97 2.84 1p00A3 LYS 23 H 0.06 0.47 -0.23 -0.55 8.42 8.16 1p00A3 LYS 23 HA 0.09 0.38 0.44 -0.75 4.32 4.48 1p00A3 LYS 23 HB2 0.04 -0.01 0.14 -0.04 1.87 1.99 1p00A3 LYS 23 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.75 1p00A3 LYS 23 HG2 0.05 0.20 -0.05 -0.04 1.46 1.62 1p00A3 LYS 23 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.42 1p00A3 LYS 23 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1p00A3 LYS 23 HD3 0.03 -0.13 -0.17 -0.04 1.68 1.37 1p00A3 LYS 23 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 1p00A3 LYS 23 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 1p00A3 ARG 24 H 0.04 0.49 -0.29 -0.55 8.46 8.15 1p00A3 ARG 24 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1p00A3 ARG 24 HB2 0.02 -0.06 0.08 -0.04 1.90 1.89 1p00A3 ARG 24 HB3 0.02 0.12 0.20 -0.04 1.80 2.10 1p00A3 ARG 24 HG2 0.02 0.06 -0.35 -0.04 1.67 1.36 1p00A3 ARG 24 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 1p00A3 ARG 24 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1p00A3 ARG 24 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1p00A3 ARG 25 H 0.08 0.43 -0.17 -0.55 8.46 8.25 1p00A3 ARG 25 HA 0.05 0.01 0.49 -0.75 4.34 4.13 1p00A3 ARG 25 HB2 0.26 -0.00 0.13 -0.04 1.90 2.24 1p00A3 ARG 25 HB3 0.14 -0.05 0.00 -0.04 1.80 1.85 1p00A3 ARG 25 HG2 0.05 -0.05 -0.00 -0.04 1.67 1.62 1p00A3 ARG 25 HG3 0.06 0.37 0.08 -0.04 1.67 2.14 1p00A3 ARG 25 HD2 0.06 -0.04 -0.08 -0.04 3.22 3.11 1p00A3 ARG 25 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.19 1p00A3 GLY 26 H 0.18 0.56 0.07 -0.55 8.43 8.70 1p00A3 GLY 26 HA2 -0.04 0.08 0.22 -0.51 4.01 3.77 1p00A3 GLY 26 HA3 -0.13 0.04 0.62 -0.51 4.01 4.03 1p00A3 TYR 27 H 0.16 0.43 0.18 -0.55 8.29 8.51 1p00A3 TYR 27 HA 0.02 0.16 0.89 -0.75 4.56 4.88 1p00A3 TYR 27 HB2 0.03 -0.09 -0.17 -0.04 3.06 2.78 1p00A3 TYR 27 HB3 0.04 0.02 -0.07 -0.04 2.98 2.93 1p00A3 TYR 27 HD2 0.03 0.04 -0.19 -0.04 7.15 6.99 1p00A3 TYR 27 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1p00A3 LYS 28 H 0.15 0.40 0.24 -0.55 8.42 8.65 1p00A3 LYS 28 HA 0.06 0.08 0.44 -0.75 4.32 4.14 1p00A3 LYS 28 HB2 0.09 -0.01 0.12 -0.04 1.87 2.02 1p00A3 LYS 28 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 1p00A3 LYS 28 HG2 0.03 0.01 0.03 -0.04 1.46 1.50 1p00A3 LYS 28 HG3 0.06 0.01 0.11 -0.04 1.46 1.61 1p00A3 LYS 28 HD2 0.06 0.01 -0.10 -0.04 1.69 1.62 1p00A3 LYS 28 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1p00A3 LYS 28 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.92 1p00A3 LYS 28 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1p00A3 GLY 29 H 0.14 0.18 -0.01 -0.55 8.43 8.19 1p00A3 GLY 29 HA2 0.07 0.21 0.44 -0.51 4.01 4.21 1p00A3 GLY 29 HA3 0.07 0.02 0.39 -0.51 4.01 3.98 1p00A3 GLY 30 H 0.09 0.30 0.23 -0.55 8.43 8.49 1p00A3 GLY 30 HA2 0.15 0.25 0.66 -0.51 4.01 4.56 1p00A3 GLY 30 HA3 0.04 0.06 0.12 -0.51 4.01 3.72 1p00A3 HIS 31 H 0.07 0.60 0.19 -0.55 8.41 8.72 1p00A3 HIS 31 HA 0.04 0.06 0.72 -0.75 4.63 4.69 1p00A3 HIS 31 HB2 0.04 0.08 -0.00 -0.04 3.26 3.35 1p00A3 HIS 31 HB3 0.04 0.05 -0.17 -0.04 3.20 3.08 1p00A3 HIS 31 HD2 0.04 0.05 -0.20 -0.04 6.97 6.81 1p00A3 HIS 31 HE1 0.06 0.02 -0.11 -0.04 7.75 7.67 1p00A3 CYS 32 H 0.07 0.17 0.14 -0.55 8.50 8.33 1p00A3 CYS 32 HA -0.01 0.25 0.71 -0.75 4.58 4.78 1p00A3 CYS 32 HB2 0.04 0.06 0.12 -0.04 2.97 3.14 1p00A3 CYS 32 HB3 0.03 0.02 -0.09 -0.04 2.97 2.89 1p00A3 GLY 33 H 0.07 0.68 0.21 -0.55 8.43 8.85 1p00A3 GLY 33 HA2 0.08 0.26 0.51 -0.51 4.01 4.34 1p00A3 GLY 33 HA3 0.11 -0.01 0.32 -0.51 4.01 3.92 1p00A3 SER 34 H 0.09 0.17 0.07 -0.55 8.46 8.24 1p00A3 SER 34 HA 0.10 0.08 0.29 -0.75 4.49 4.20 1p00A3 SER 34 HB2 0.18 0.10 0.27 -0.04 3.95 4.45 1p00A3 SER 34 HB3 0.19 -0.02 0.21 -0.04 3.93 4.26 1p00A3 PHE 35 H 0.25 0.10 0.12 -0.55 8.34 8.25 1p00A3 PHE 35 HA 0.03 0.05 0.42 -0.75 4.62 4.36 1p00A3 PHE 35 HB2 0.03 0.01 0.12 -0.04 3.15 3.28 1p00A3 PHE 35 HB3 0.04 -0.02 0.18 -0.04 3.06 3.22 1p00A3 PHE 35 HD2 0.02 -0.02 0.01 -0.04 7.28 7.26 1p00A3 PHE 35 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1p00A3 PHE 35 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 1p00A3 ALA 36 H 0.03 0.19 0.21 -0.55 8.40 8.27 1p00A3 ALA 36 HA -0.10 0.00 0.38 -0.75 4.34 3.87 1p00A3 ALA 36 HB3 -0.39 0.05 -0.04 -0.04 1.41 0.99 1p00A3 ASN 37 H -0.10 0.62 0.07 -0.55 8.53 8.58 1p00A3 ASN 37 HA 0.03 -0.01 0.15 -0.75 4.76 4.18 1p00A3 ASN 37 HB2 0.00 0.25 0.00 -0.04 2.88 3.09 1p00A3 ASN 37 HB3 -0.01 -0.05 -0.05 -0.04 2.79 2.64 1p00A3 ASN 37 HD21 0.03 0.07 0.02 -0.04 7.03 7.11 1p00A3 ASN 37 HD22 0.04 -0.10 -0.01 -0.04 7.74 7.63 1p00A3 VAL 38 H 0.06 0.46 0.11 -0.55 8.24 8.32 1p00A3 VAL 38 HA 0.05 0.08 0.42 -0.75 4.13 3.93 1p00A3 VAL 38 HB 0.04 0.21 0.01 -0.04 2.12 2.34 1p00A3 VAL 38 HG13 0.11 0.04 -0.00 -0.04 0.97 1.07 1p00A3 VAL 38 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 1p00A3 ASN 39 H 0.10 0.25 0.16 -0.55 8.53 8.50 1p00A3 ASN 39 HA -0.06 0.19 0.67 -0.75 4.76 4.80 1p00A3 ASN 39 HB2 0.35 -0.06 0.03 -0.04 2.88 3.16 1p00A3 ASN 39 HB3 -0.09 0.07 -0.04 -0.04 2.79 2.69 1p00A3 ASN 39 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1p00A3 ASN 39 HD22 -0.07 0.08 -0.03 -0.04 7.74 7.69 1p00A3 CYS 40 H -0.21 0.69 0.36 -0.55 8.50 8.79 1p00A3 CYS 40 HA -0.09 0.24 0.77 -0.75 4.58 4.74 1p00A3 CYS 40 HB2 -0.09 -0.03 -0.14 -0.04 2.97 2.67 1p00A3 CYS 40 HB3 -0.16 0.03 -0.05 -0.04 2.97 2.76 1p00A3 TRP 41 H -0.07 0.62 0.22 -0.55 7.97 8.18 1p00A3 TRP 41 HA -0.14 0.20 0.89 -0.75 4.62 4.82 1p00A3 TRP 41 HB2 -0.41 0.01 0.07 -0.04 3.23 2.86 1p00A3 TRP 41 HB3 -0.04 0.07 -0.12 -0.04 3.23 3.11 1p00A3 TRP 41 HD1 -0.22 0.09 -0.20 -0.04 7.22 6.85 1p00A3 TRP 41 HE1 -0.04 -0.06 -0.11 -0.04 10.20 9.96 1p00A3 TRP 41 HE3 -0.01 -0.01 -0.32 -0.04 7.59 7.21 1p00A3 TRP 41 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 1p00A3 TRP 41 HZ3 0.00 0.18 -0.21 -0.04 7.13 7.06 1p00A3 TRP 41 HH2 -0.00 0.03 -0.05 -0.04 7.19 7.13 1p00A3 CYS 42 H -0.08 0.75 0.36 -0.55 8.50 8.97 1p00A3 CYS 42 HA 0.00 0.09 0.87 -0.75 4.58 4.78 1p00A3 CYS 42 HB2 -0.75 -0.01 0.13 -0.04 2.97 2.31 1p00A3 CYS 42 HB3 -0.43 0.08 0.05 -0.04 2.97 2.62 1p00A3 GLU 43 H 0.13 0.33 -0.25 -0.55 8.60 8.26 1p00A3 GLU 43 HA 0.16 0.08 0.37 -0.75 4.29 4.15 1p00A3 GLU 43 HB2 0.11 -0.24 0.12 -0.04 2.09 2.05 1p00A3 GLU 43 HB3 0.08 0.12 -0.02 -0.04 1.99 2.13 1p00A3 GLU 43 HG2 0.15 -0.07 -0.23 -0.04 2.34 2.15 1p00A3 GLU 43 HG3 0.06 0.04 -0.09 -0.04 2.34 2.30 1p00A3 THR 44 H 0.17 0.20 0.21 -0.55 8.28 8.31 1p00A3 THR 44 HA 0.27 0.16 0.47 -0.75 4.39 4.53 1p00A3 THR 44 HB 0.14 0.05 0.11 -0.04 4.32 4.58 1p00A3 THR 44 HG23 0.12 0.02 0.02 -0.04 1.22 1.34