============================================================================= 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 4.402 -14.266 -3.375 -99.200 -91.000 TRP6 9 1.020 5.576 -13.619 -1.433 -99.200 -91.000 TYR 14 0.840 3.123 -9.573 -0.192 -99.200 -91.000 TYR 27 0.840 2.209 6.354 6.431 -99.200 -91.000 HIS 31 0.900 -5.565 4.572 -2.184 -99.200 -91.000 PHE 35 1.000 0.618 -0.880 -15.134 -99.200 -91.000 TRP 41 1.040 0.300 4.959 -4.311 -99.200 -91.000 TRP6 41 1.020 1.804 6.758 -4.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A10 ASP 1 HA 0.19 0.03 0.22 -0.75 4.63 4.32 1p00A10 ASP 1 HB2 0.47 -0.07 -0.07 -0.04 2.71 2.99 1p00A10 ASP 1 HB3 0.06 -0.02 0.00 -0.04 2.70 2.70 1p00A10 LYS 2 H 0.29 0.16 0.06 -0.55 8.42 8.38 1p00A10 LYS 2 HA 0.06 0.13 0.70 -0.75 4.32 4.45 1p00A10 LYS 2 HB2 -0.01 0.10 -0.27 -0.04 1.87 1.65 1p00A10 LYS 2 HB3 -0.44 -0.12 0.03 -0.04 1.79 1.21 1p00A10 LYS 2 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 1p00A10 LYS 2 HG3 -0.14 0.05 -0.21 -0.04 1.46 1.12 1p00A10 LYS 2 HD2 0.04 0.02 0.16 -0.04 1.69 1.87 1p00A10 LYS 2 HD3 0.12 0.03 0.01 -0.04 1.68 1.81 1p00A10 LYS 2 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 1p00A10 LYS 2 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1p00A10 LEU 3 H -0.42 0.21 0.10 -0.55 8.37 7.71 1p00A10 LEU 3 HA -1.10 0.23 0.83 -0.75 4.35 3.55 1p00A10 LEU 3 HB2 -2.40 -0.03 0.06 -0.04 1.64 -0.77 1p00A10 LEU 3 HB3 -0.65 0.03 0.14 -0.04 1.64 1.12 1p00A10 LEU 3 HG -0.62 -0.03 -0.03 -0.04 1.64 0.93 1p00A10 LEU 3 HD13 -0.31 0.02 -0.33 -0.04 0.93 0.26 1p00A10 LEU 3 HD23 -1.02 -0.00 0.04 -0.04 0.89 -0.13 1p00A10 ILE 4 H -0.42 0.36 0.35 -0.55 8.25 7.99 1p00A10 ILE 4 HA -0.17 0.24 0.95 -0.75 4.18 4.44 1p00A10 ILE 4 HB -0.10 0.01 0.01 -0.04 1.89 1.77 1p00A10 ILE 4 HG12 -0.23 0.04 -0.00 -0.04 1.49 1.26 1p00A10 ILE 4 HG13 -0.16 0.02 -0.18 -0.04 1.21 0.85 1p00A10 ILE 4 HG23 -0.19 0.01 -0.22 -0.04 0.93 0.49 1p00A10 ILE 4 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.57 1p00A10 GLY 5 H -0.28 0.10 0.24 -0.55 8.43 7.94 1p00A10 GLY 5 HA2 -0.12 0.05 0.30 -0.51 4.01 3.73 1p00A10 GLY 5 HA3 -0.09 0.36 0.62 -0.51 4.01 4.40 1p00A10 SER 6 H -0.02 0.72 0.20 -0.55 8.46 8.81 1p00A10 SER 6 HA -0.03 0.12 1.19 -0.75 4.49 5.01 1p00A10 SER 6 HB2 0.01 -0.03 -0.13 -0.04 3.95 3.75 1p00A10 SER 6 HB3 0.05 0.08 -0.02 -0.04 3.93 4.00 1p00A10 CYS 7 H 0.01 0.52 0.18 -0.55 8.50 8.67 1p00A10 CYS 7 HA -0.07 0.19 0.67 -0.75 4.58 4.62 1p00A10 CYS 7 HB2 -0.00 0.05 0.21 -0.04 2.97 3.19 1p00A10 CYS 7 HB3 -0.03 -0.20 0.06 -0.04 2.97 2.76 1p00A10 VAL 8 H 0.18 0.17 -0.97 -0.55 8.24 7.07 1p00A10 VAL 8 HA 0.22 0.18 0.95 -0.75 4.13 4.73 1p00A10 VAL 8 HB 0.09 -0.07 0.00 -0.04 2.12 2.11 1p00A10 VAL 8 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 1p00A10 VAL 8 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.80 1p00A10 TRP 9 H 0.32 0.18 0.12 -0.55 7.97 8.04 1p00A10 TRP 9 HA -0.53 0.04 0.43 -0.75 4.62 3.81 1p00A10 TRP 9 HB2 -0.21 0.04 0.11 -0.04 3.23 3.13 1p00A10 TRP 9 HB3 -0.10 0.01 0.13 -0.04 3.23 3.23 1p00A10 TRP 9 HD1 -0.09 0.00 -0.04 -0.04 7.22 7.05 1p00A10 TRP 9 HE1 -0.09 0.01 -0.02 -0.04 10.20 10.05 1p00A10 TRP 9 HE3 -1.73 0.01 0.00 -0.04 7.59 5.82 1p00A10 TRP 9 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.31 1p00A10 TRP 9 HZ3 -0.35 0.01 -0.02 -0.04 7.13 6.73 1p00A10 TRP 9 HH2 -0.10 0.01 -0.00 -0.04 7.19 7.05 1p00A10 GLY 10 H -0.85 0.16 0.15 -0.55 8.43 7.35 1p00A10 GLY 10 HA2 -0.69 -0.01 0.36 -0.51 4.01 3.16 1p00A10 GLY 10 HA3 -0.37 0.18 0.74 -0.51 4.01 4.04 1p00A10 ALA 11 H -0.07 0.29 -0.62 -0.55 8.40 7.46 1p00A10 ALA 11 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1p00A10 ALA 11 HB3 0.04 0.07 -0.00 -0.04 1.41 1.48 1p00A10 VAL 12 H -0.02 0.08 0.12 -0.55 8.24 7.87 1p00A10 VAL 12 HA -0.03 0.03 0.42 -0.75 4.13 3.80 1p00A10 VAL 12 HB -0.02 0.02 0.05 -0.04 2.12 2.13 1p00A10 VAL 12 HG13 -0.03 0.01 0.07 -0.04 0.97 0.98 1p00A10 VAL 12 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1p00A10 ASN 13 H 0.01 0.11 0.19 -0.55 8.53 8.28 1p00A10 ASN 13 HA 0.02 0.04 0.38 -0.75 4.76 4.45 1p00A10 ASN 13 HB2 -0.04 0.01 0.14 -0.04 2.88 2.94 1p00A10 ASN 13 HB3 -0.04 0.19 0.35 -0.04 2.79 3.25 1p00A10 ASN 13 HD21 -0.05 -0.03 -0.19 -0.04 7.03 6.72 1p00A10 ASN 13 HD22 -0.04 -0.00 -0.07 -0.04 7.74 7.59 1p00A10 TYR 14 H 0.16 0.02 0.00 -0.55 8.29 7.93 1p00A10 TYR 14 HA 0.06 0.28 0.38 -0.75 4.56 4.52 1p00A10 TYR 14 HB2 0.11 0.07 0.07 -0.04 3.06 3.28 1p00A10 TYR 14 HB3 0.17 -0.07 0.08 -0.04 2.98 3.11 1p00A10 TYR 14 HD2 0.24 0.11 -0.25 -0.04 7.15 7.20 1p00A10 TYR 14 HE2 0.08 0.00 -0.28 -0.04 6.85 6.61 1p00A10 THR 15 H -0.20 0.75 0.24 -0.55 8.28 8.52 1p00A10 THR 15 HA -0.23 0.13 0.72 -0.75 4.39 4.25 1p00A10 THR 15 HB -0.15 -0.07 -0.15 -0.04 4.32 3.91 1p00A10 THR 15 HG23 -0.12 -0.05 -0.28 -0.04 1.22 0.73 1p00A10 SER 16 H -0.33 0.25 -0.01 -0.55 8.46 7.83 1p00A10 SER 16 HA -0.44 0.10 0.31 -0.75 4.49 3.71 1p00A10 SER 16 HB2 -0.09 -0.06 0.06 -0.04 3.95 3.81 1p00A10 SER 16 HB3 -0.06 0.04 0.01 -0.04 3.93 3.88 1p00A10 ASN 17 H -0.12 0.08 -0.33 -0.55 8.53 7.62 1p00A10 ASN 17 HA -0.05 0.20 0.57 -0.75 4.76 4.71 1p00A10 ASN 17 HB2 -0.03 0.21 -0.16 -0.04 2.88 2.85 1p00A10 ASN 17 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 1p00A10 ASN 17 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1p00A10 ASN 17 HD22 -0.01 0.09 0.11 -0.04 7.74 7.88 1p00A10 CYS 18 H -0.05 0.33 -0.08 -0.55 8.50 8.15 1p00A10 CYS 18 HA -0.06 0.06 0.17 -0.75 4.58 4.00 1p00A10 CYS 18 HB2 -0.04 0.10 -0.01 -0.04 2.97 2.98 1p00A10 CYS 18 HB3 -0.00 -0.01 -0.08 -0.04 2.97 2.84 1p00A10 ARG 19 H 0.01 0.12 -0.24 -0.55 8.46 7.79 1p00A10 ARG 19 HA 0.03 0.03 0.31 -0.75 4.34 3.96 1p00A10 ARG 19 HB2 0.03 0.12 0.15 -0.04 1.90 2.17 1p00A10 ARG 19 HB3 0.02 -0.05 0.05 -0.04 1.80 1.77 1p00A10 ARG 19 HG2 0.03 0.04 -0.16 -0.04 1.67 1.53 1p00A10 ARG 19 HG3 0.04 -0.06 0.11 -0.04 1.67 1.71 1p00A10 ARG 19 HD2 0.03 0.02 0.06 -0.04 3.22 3.29 1p00A10 ARG 19 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1p00A10 ALA 20 H -0.00 0.08 -0.25 -0.55 8.40 7.68 1p00A10 ALA 20 HA 0.01 0.10 0.40 -0.75 4.34 4.11 1p00A10 ALA 20 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1p00A10 GLU 21 H -0.02 0.68 -0.08 -0.55 8.60 8.64 1p00A10 GLU 21 HA 0.00 0.06 0.33 -0.75 4.29 3.92 1p00A10 GLU 21 HB2 -0.04 0.04 -0.03 -0.04 2.09 2.02 1p00A10 GLU 21 HB3 -0.03 0.05 -0.06 -0.04 1.99 1.91 1p00A10 GLU 21 HG2 -0.06 0.23 -0.17 -0.04 2.34 2.30 1p00A10 GLU 21 HG3 -0.10 -0.10 -0.25 -0.04 2.34 1.85 1p00A10 CYS 22 H 0.01 0.57 -0.20 -0.55 8.50 8.33 1p00A10 CYS 22 HA 0.17 0.02 0.36 -0.75 4.58 4.39 1p00A10 CYS 22 HB2 0.05 0.05 -0.15 -0.04 2.97 2.88 1p00A10 CYS 22 HB3 0.04 0.01 0.05 -0.04 2.97 3.03 1p00A10 LYS 23 H 0.06 0.39 -0.31 -0.55 8.42 8.01 1p00A10 LYS 23 HA 0.08 0.18 0.43 -0.75 4.32 4.25 1p00A10 LYS 23 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 1p00A10 LYS 23 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1p00A10 LYS 23 HG2 0.05 0.13 -0.01 -0.04 1.46 1.59 1p00A10 LYS 23 HG3 0.05 0.17 0.07 -0.04 1.46 1.71 1p00A10 LYS 23 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.67 1p00A10 LYS 23 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 1p00A10 LYS 23 HE2 0.02 -0.09 -0.11 -0.04 2.99 2.77 1p00A10 LYS 23 HE3 0.02 0.09 -0.37 -0.04 2.99 2.69 1p00A10 ARG 24 H 0.04 0.53 -0.21 -0.55 8.46 8.27 1p00A10 ARG 24 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1p00A10 ARG 24 HB2 0.01 -0.03 0.07 -0.04 1.90 1.92 1p00A10 ARG 24 HB3 0.02 0.10 0.16 -0.04 1.80 2.05 1p00A10 ARG 24 HG2 0.01 0.04 -0.18 -0.04 1.67 1.50 1p00A10 ARG 24 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 1p00A10 ARG 24 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1p00A10 ARG 24 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 1p00A10 ARG 25 H 0.08 0.44 -0.20 -0.55 8.46 8.23 1p00A10 ARG 25 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 1p00A10 ARG 25 HB2 0.29 0.01 0.14 -0.04 1.90 2.29 1p00A10 ARG 25 HB3 0.10 -0.04 -0.03 -0.04 1.80 1.79 1p00A10 ARG 25 HG2 0.07 -0.05 -0.01 -0.04 1.67 1.64 1p00A10 ARG 25 HG3 0.09 0.35 0.05 -0.04 1.67 2.12 1p00A10 ARG 25 HD2 0.06 -0.08 -0.13 -0.04 3.22 3.03 1p00A10 ARG 25 HD3 0.21 -0.06 -0.11 -0.04 3.22 3.22 1p00A10 GLY 26 H 0.04 0.47 0.03 -0.55 8.43 8.43 1p00A10 GLY 26 HA2 -0.07 0.10 0.22 -0.51 4.01 3.75 1p00A10 GLY 26 HA3 -0.18 0.09 0.77 -0.51 4.01 4.18 1p00A10 TYR 27 H 0.11 0.44 0.22 -0.55 8.29 8.51 1p00A10 TYR 27 HA 0.02 0.20 0.94 -0.75 4.56 4.97 1p00A10 TYR 27 HB2 0.02 -0.03 -0.04 -0.04 3.06 2.97 1p00A10 TYR 27 HB3 0.04 0.06 0.01 -0.04 2.98 3.04 1p00A10 TYR 27 HD2 0.02 0.06 -0.02 -0.04 7.15 7.17 1p00A10 TYR 27 HE2 0.00 0.00 -0.10 -0.04 6.85 6.71 1p00A10 LYS 28 H 0.18 0.29 0.21 -0.55 8.42 8.53 1p00A10 LYS 28 HA 0.06 0.05 0.39 -0.75 4.32 4.07 1p00A10 LYS 28 HB2 0.09 0.01 0.06 -0.04 1.87 1.99 1p00A10 LYS 28 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 1p00A10 LYS 28 HG2 0.05 -0.01 0.04 -0.04 1.46 1.51 1p00A10 LYS 28 HG3 0.09 0.04 0.15 -0.04 1.46 1.71 1p00A10 LYS 28 HD2 0.07 -0.07 -0.22 -0.04 1.69 1.43 1p00A10 LYS 28 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 1p00A10 LYS 28 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1p00A10 LYS 28 HE3 0.07 0.06 0.02 -0.04 2.99 3.10 1p00A10 GLY 29 H 0.13 0.26 -0.05 -0.55 8.43 8.22 1p00A10 GLY 29 HA2 0.07 0.21 0.41 -0.51 4.01 4.19 1p00A10 GLY 29 HA3 0.07 -0.00 0.36 -0.51 4.01 3.92 1p00A10 GLY 30 H 0.08 0.28 0.16 -0.55 8.43 8.41 1p00A10 GLY 30 HA2 0.10 0.06 0.63 -0.51 4.01 4.29 1p00A10 GLY 30 HA3 0.03 0.10 0.14 -0.51 4.01 3.78 1p00A10 HIS 31 H 0.07 0.87 0.21 -0.55 8.41 9.01 1p00A10 HIS 31 HA 0.03 0.06 0.78 -0.75 4.63 4.75 1p00A10 HIS 31 HB2 0.03 0.07 0.03 -0.04 3.26 3.35 1p00A10 HIS 31 HB3 0.03 0.00 -0.18 -0.04 3.20 3.02 1p00A10 HIS 31 HD2 0.03 0.06 -0.24 -0.04 6.97 6.78 1p00A10 HIS 31 HE1 0.01 0.00 -0.08 -0.04 7.75 7.65 1p00A10 CYS 32 H 0.05 0.15 0.13 -0.55 8.50 8.29 1p00A10 CYS 32 HA -0.02 0.09 0.82 -0.75 4.58 4.72 1p00A10 CYS 32 HB2 -0.00 -0.17 0.04 -0.04 2.97 2.80 1p00A10 CYS 32 HB3 0.03 0.10 0.06 -0.04 2.97 3.11 1p00A10 GLY 33 H 0.10 0.85 0.21 -0.55 8.43 9.05 1p00A10 GLY 33 HA2 0.07 0.12 0.50 -0.51 4.01 4.18 1p00A10 GLY 33 HA3 0.09 -0.02 0.35 -0.51 4.01 3.91 1p00A10 SER 34 H 0.04 0.16 0.13 -0.55 8.46 8.25 1p00A10 SER 34 HA 0.04 0.09 0.34 -0.75 4.49 4.20 1p00A10 SER 34 HB2 0.20 0.04 -0.12 -0.04 3.95 4.03 1p00A10 SER 34 HB3 0.26 0.13 0.30 -0.04 3.93 4.57 1p00A10 PHE 35 H 0.26 0.15 0.20 -0.55 8.34 8.40 1p00A10 PHE 35 HA 0.03 0.05 0.47 -0.75 4.62 4.42 1p00A10 PHE 35 HB2 0.04 0.03 0.15 -0.04 3.15 3.33 1p00A10 PHE 35 HB3 0.05 -0.01 0.19 -0.04 3.06 3.26 1p00A10 PHE 35 HD2 0.03 -0.02 0.02 -0.04 7.28 7.26 1p00A10 PHE 35 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1p00A10 PHE 35 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1p00A10 ALA 36 H -0.13 0.17 0.23 -0.55 8.40 8.12 1p00A10 ALA 36 HA -0.19 0.04 0.30 -0.75 4.34 3.74 1p00A10 ALA 36 HB3 -0.59 0.01 -0.03 -0.04 1.41 0.75 1p00A10 ASN 37 H -0.01 0.27 -0.89 -0.55 8.53 7.35 1p00A10 ASN 37 HA 0.04 -0.12 -0.03 -0.75 4.76 3.90 1p00A10 ASN 37 HB2 -0.00 0.14 -0.17 -0.04 2.88 2.81 1p00A10 ASN 37 HB3 0.03 0.03 0.04 -0.04 2.79 2.84 1p00A10 ASN 37 HD21 -0.01 0.04 -0.18 -0.04 7.03 6.85 1p00A10 ASN 37 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1p00A10 VAL 38 H 0.03 0.31 -0.26 -0.55 8.24 7.78 1p00A10 VAL 38 HA 0.03 0.17 0.75 -0.75 4.13 4.33 1p00A10 VAL 38 HB 0.04 -0.10 0.00 -0.04 2.12 2.02 1p00A10 VAL 38 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 1p00A10 VAL 38 HG23 0.10 0.08 -0.01 -0.04 0.95 1.08 1p00A10 ASN 39 H 0.12 0.23 0.14 -0.55 8.53 8.48 1p00A10 ASN 39 HA -0.01 0.22 0.84 -0.75 4.76 5.05 1p00A10 ASN 39 HB2 0.33 -0.05 0.14 -0.04 2.88 3.26 1p00A10 ASN 39 HB3 0.17 0.01 -0.08 -0.04 2.79 2.85 1p00A10 ASN 39 HD21 0.24 -0.11 0.07 -0.04 7.03 7.20 1p00A10 ASN 39 HD22 0.13 0.04 -0.00 -0.04 7.74 7.86 1p00A10 CYS 40 H -0.15 0.68 0.34 -0.55 8.50 8.83 1p00A10 CYS 40 HA -0.05 0.05 0.69 -0.75 4.58 4.52 1p00A10 CYS 40 HB2 -0.08 -0.02 -0.09 -0.04 2.97 2.74 1p00A10 CYS 40 HB3 -0.15 0.04 -0.06 -0.04 2.97 2.75 1p00A10 TRP 41 H -0.04 0.68 0.22 -0.55 7.97 8.28 1p00A10 TRP 41 HA -0.16 0.34 1.02 -0.75 4.62 5.07 1p00A10 TRP 41 HB2 -0.44 0.05 0.10 -0.04 3.23 2.90 1p00A10 TRP 41 HB3 -0.10 -0.03 -0.09 -0.04 3.23 2.97 1p00A10 TRP 41 HD1 -0.17 0.13 -0.31 -0.04 7.22 6.83 1p00A10 TRP 41 HE1 -0.03 -0.05 -0.14 -0.04 10.20 9.94 1p00A10 TRP 41 HE3 -0.04 -0.08 -0.28 -0.04 7.59 7.14 1p00A10 TRP 41 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1p00A10 TRP 41 HZ3 -0.01 0.11 -0.18 -0.04 7.13 7.00 1p00A10 TRP 41 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.13 1p00A10 CYS 42 H -0.15 0.82 0.31 -0.55 8.50 8.93 1p00A10 CYS 42 HA -0.03 -0.04 0.74 -0.75 4.58 4.50 1p00A10 CYS 42 HB2 -0.77 -0.00 0.04 -0.04 2.97 2.19 1p00A10 CYS 42 HB3 -0.38 0.16 0.08 -0.04 2.97 2.79 1p00A10 GLU 43 H 0.09 0.28 -0.45 -0.55 8.60 7.97 1p00A10 GLU 43 HA 0.13 0.06 0.41 -0.75 4.29 4.13 1p00A10 GLU 43 HB2 0.09 -0.14 -0.00 -0.04 2.09 2.00 1p00A10 GLU 43 HB3 0.07 0.08 -0.07 -0.04 1.99 2.03 1p00A10 GLU 43 HG2 0.16 -0.09 -0.17 -0.04 2.34 2.20 1p00A10 GLU 43 HG3 0.06 0.04 -0.09 -0.04 2.34 2.31 1p00A10 THR 44 H 0.11 0.20 0.12 -0.55 8.28 8.16 1p00A10 THR 44 HA 0.12 0.06 0.30 -0.75 4.39 4.12 1p00A10 THR 44 HB 0.36 0.03 -0.34 -0.04 4.32 4.32 1p00A10 THR 44 HG23 0.15 0.04 -0.24 -0.04 1.22 1.13