============================================================================= 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 23.437 2.999 -13.221 -99.200 -91.000 TRP6 9 1.020 23.552 0.736 -13.860 -99.200 -91.000 TYR 14 0.840 19.326 -0.760 -11.392 -99.200 -91.000 TYR 27 0.840 2.073 -4.431 -8.094 -99.200 -91.000 HIS 31 0.900 6.243 6.160 -5.485 -99.200 -91.000 PHE 35 1.000 16.491 13.327 -6.790 -99.200 -91.000 TRP 41 1.040 8.654 1.826 -1.184 -99.200 -91.000 TRP6 41 1.020 7.919 0.293 0.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA10 ASP 1 HA 0.05 -0.12 0.18 -0.75 4.63 3.98 1i2vA10 ASP 1 HB2 0.19 -0.02 -0.07 -0.04 2.71 2.77 1i2vA10 ASP 1 HB3 0.20 -0.03 -0.02 -0.04 2.70 2.82 1i2vA10 LYS 2 H 0.05 0.09 0.03 -0.55 8.42 8.03 1i2vA10 LYS 2 HA -0.00 0.19 0.90 -0.75 4.32 4.66 1i2vA10 LYS 2 HB2 -0.50 -0.12 0.06 -0.04 1.87 1.27 1i2vA10 LYS 2 HB3 -0.65 0.04 0.17 -0.04 1.79 1.31 1i2vA10 LYS 2 HG2 -0.43 -0.00 0.00 -0.04 1.46 0.99 1i2vA10 LYS 2 HG3 -0.03 0.05 0.06 -0.04 1.46 1.50 1i2vA10 LYS 2 HD2 -0.01 0.23 0.07 -0.04 1.69 1.94 1i2vA10 LYS 2 HD3 -0.09 -0.08 -0.26 -0.04 1.68 1.21 1i2vA10 LYS 2 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1i2vA10 LYS 2 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 1i2vA10 LEU 3 H -0.01 0.20 0.04 -0.55 8.37 8.05 1i2vA10 LEU 3 HA -0.52 0.01 0.58 -0.75 4.35 3.67 1i2vA10 LEU 3 HB2 -1.09 0.01 0.10 -0.04 1.64 0.62 1i2vA10 LEU 3 HB3 -0.38 0.04 0.02 -0.04 1.64 1.28 1i2vA10 LEU 3 HG -1.03 0.18 0.30 -0.04 1.64 1.05 1i2vA10 LEU 3 HD13 -1.39 -0.01 -0.00 -0.04 0.93 -0.51 1i2vA10 LEU 3 HD23 -0.33 0.02 -0.17 -0.04 0.89 0.37 1i2vA10 ILE 4 H -0.39 0.25 0.30 -0.55 8.25 7.86 1i2vA10 ILE 4 HA -0.07 0.21 0.74 -0.75 4.18 4.31 1i2vA10 ILE 4 HB -0.06 -0.02 -0.10 -0.04 1.89 1.66 1i2vA10 ILE 4 HG12 -0.13 -0.01 -0.38 -0.04 1.49 0.94 1i2vA10 ILE 4 HG13 -0.16 -0.05 -0.07 -0.04 1.21 0.89 1i2vA10 ILE 4 HG23 0.06 0.05 -0.26 -0.04 0.93 0.73 1i2vA10 ILE 4 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 1i2vA10 GLY 5 H -0.26 0.16 0.27 -0.55 8.43 8.06 1i2vA10 GLY 5 HA2 -0.13 0.05 0.40 -0.51 4.01 3.82 1i2vA10 GLY 5 HA3 -0.10 0.21 0.50 -0.51 4.01 4.12 1i2vA10 SER 6 H -0.03 0.66 0.23 -0.55 8.46 8.77 1i2vA10 SER 6 HA -0.04 0.26 0.85 -0.75 4.49 4.81 1i2vA10 SER 6 HB2 0.10 -0.12 -0.04 -0.04 3.95 3.84 1i2vA10 SER 6 HB3 0.04 0.12 0.19 -0.04 3.93 4.23 1i2vA10 CYS 7 H 0.05 0.56 -0.18 -0.55 8.50 8.39 1i2vA10 CYS 7 HA 0.07 0.07 0.58 -0.75 4.58 4.54 1i2vA10 CYS 7 HB2 0.02 0.08 -0.41 -0.04 2.97 2.61 1i2vA10 CYS 7 HB3 0.05 -0.18 -0.23 -0.04 2.97 2.57 1i2vA10 VAL 8 H 0.25 0.19 -0.13 -0.55 8.24 8.00 1i2vA10 VAL 8 HA 0.13 0.17 0.77 -0.75 4.13 4.44 1i2vA10 VAL 8 HB 0.07 -0.03 -0.04 -0.04 2.12 2.09 1i2vA10 VAL 8 HG13 0.01 0.04 -0.22 -0.04 0.97 0.75 1i2vA10 VAL 8 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 1i2vA10 TRP 9 H 0.22 0.22 0.00 -0.55 7.97 7.87 1i2vA10 TRP 9 HA -0.87 0.06 0.47 -0.75 4.62 3.53 1i2vA10 TRP 9 HB2 0.01 -0.03 0.08 -0.04 3.23 3.25 1i2vA10 TRP 9 HB3 -0.06 0.03 0.19 -0.04 3.23 3.35 1i2vA10 TRP 9 HD1 -0.03 0.00 0.06 -0.04 7.22 7.21 1i2vA10 TRP 9 HE1 -0.03 0.02 0.02 -0.04 10.20 10.17 1i2vA10 TRP 9 HE3 -1.15 -0.04 -0.06 -0.04 7.59 6.30 1i2vA10 TRP 9 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 1i2vA10 TRP 9 HZ3 -0.21 0.01 -0.06 -0.04 7.13 6.82 1i2vA10 TRP 9 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.10 1i2vA10 GLY 10 H -0.22 0.57 0.02 -0.55 8.43 8.25 1i2vA10 GLY 10 HA2 -0.41 0.03 0.28 -0.51 4.01 3.40 1i2vA10 GLY 10 HA3 -0.33 0.13 0.59 -0.51 4.01 3.88 1i2vA10 ALA 11 H -0.11 0.23 0.26 -0.55 8.40 8.24 1i2vA10 ALA 11 HA -0.03 0.13 0.52 -0.75 4.34 4.20 1i2vA10 ALA 11 HB3 0.03 0.02 0.00 -0.04 1.41 1.41 1i2vA10 VAL 12 H 0.02 0.14 0.16 -0.55 8.24 8.01 1i2vA10 VAL 12 HA 0.05 0.14 0.60 -0.75 4.13 4.17 1i2vA10 VAL 12 HB 0.02 0.05 0.02 -0.04 2.12 2.16 1i2vA10 VAL 12 HG13 0.02 -0.00 0.11 -0.04 0.97 1.05 1i2vA10 VAL 12 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1i2vA10 ASN 13 H 0.04 0.19 0.18 -0.55 8.53 8.40 1i2vA10 ASN 13 HA 0.02 0.12 0.35 -0.75 4.76 4.49 1i2vA10 ASN 13 HB2 -0.00 0.06 -0.07 -0.04 2.88 2.83 1i2vA10 ASN 13 HB3 -0.03 0.05 0.24 -0.04 2.79 3.00 1i2vA10 ASN 13 HD21 -0.03 0.07 0.05 -0.04 7.03 7.08 1i2vA10 ASN 13 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 1i2vA10 TYR 14 H 0.17 -0.01 -0.70 -0.55 8.29 7.20 1i2vA10 TYR 14 HA 0.03 -0.11 0.27 -0.75 4.56 4.00 1i2vA10 TYR 14 HB2 0.10 0.20 0.08 -0.04 3.06 3.39 1i2vA10 TYR 14 HB3 0.08 -0.00 0.05 -0.04 2.98 3.07 1i2vA10 TYR 14 HD2 0.13 -0.03 -0.12 -0.04 7.15 7.09 1i2vA10 TYR 14 HE2 -0.02 -0.03 -0.23 -0.04 6.85 6.53 1i2vA10 THR 15 H -0.14 0.01 0.01 -0.55 8.28 7.61 1i2vA10 THR 15 HA -0.25 0.24 0.59 -0.75 4.39 4.22 1i2vA10 THR 15 HB -0.14 -0.05 0.16 -0.04 4.32 4.24 1i2vA10 THR 15 HG23 -0.13 -0.05 -0.33 -0.04 1.22 0.67 1i2vA10 SER 16 H -0.36 0.09 -0.03 -0.55 8.46 7.61 1i2vA10 SER 16 HA -0.22 0.01 0.30 -0.75 4.49 3.83 1i2vA10 SER 16 HB2 -0.92 0.03 -0.23 -0.04 3.95 2.79 1i2vA10 SER 16 HB3 -0.34 0.11 0.22 -0.04 3.93 3.87 1i2vA10 ASP 17 H -0.24 0.34 -1.05 -0.55 8.40 6.90 1i2vA10 ASP 17 HA -0.09 0.19 0.71 -0.75 4.63 4.69 1i2vA10 ASP 17 HB2 -0.07 -0.05 0.08 -0.04 2.71 2.63 1i2vA10 ASP 17 HB3 -0.11 0.16 -0.13 -0.04 2.70 2.58 1i2vA10 CYS 18 H -0.07 0.24 -0.16 -0.55 8.50 7.96 1i2vA10 CYS 18 HA -0.06 0.10 0.22 -0.75 4.58 4.09 1i2vA10 CYS 18 HB2 -0.03 -0.03 -0.05 -0.04 2.97 2.81 1i2vA10 CYS 18 HB3 0.01 0.17 -0.21 -0.04 2.97 2.90 1i2vA10 ASN 19 H -0.01 0.14 -0.16 -0.55 8.53 7.95 1i2vA10 ASN 19 HA 0.03 0.01 0.31 -0.75 4.76 4.36 1i2vA10 ASN 19 HB2 -0.01 -0.04 -0.01 -0.04 2.88 2.78 1i2vA10 ASN 19 HB3 0.01 0.11 0.00 -0.04 2.79 2.87 1i2vA10 ASN 19 HD21 0.02 0.04 0.06 -0.04 7.03 7.12 1i2vA10 ASN 19 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1i2vA10 GLY 20 H -0.03 -0.08 -0.82 -0.55 8.43 6.95 1i2vA10 GLY 20 HA2 -0.03 0.11 0.43 -0.51 4.01 4.01 1i2vA10 GLY 20 HA3 -0.05 0.03 0.28 -0.51 4.01 3.76 1i2vA10 GLU 21 H -0.06 0.66 0.10 -0.55 8.60 8.75 1i2vA10 GLU 21 HA -0.05 0.05 0.34 -0.75 4.29 3.87 1i2vA10 GLU 21 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.98 1i2vA10 GLU 21 HB3 -0.04 0.00 -0.00 -0.04 1.99 1.91 1i2vA10 GLU 21 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.18 1i2vA10 GLU 21 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1i2vA10 CYS 22 H 0.01 0.48 -0.54 -0.55 8.50 7.90 1i2vA10 CYS 22 HA 0.19 0.08 0.42 -0.75 4.58 4.52 1i2vA10 CYS 22 HB2 0.08 0.04 -0.18 -0.04 2.97 2.86 1i2vA10 CYS 22 HB3 0.19 -0.01 -0.28 -0.04 2.97 2.83 1i2vA10 LEU 23 H 0.01 0.49 -0.15 -0.55 8.37 8.17 1i2vA10 LEU 23 HA 0.00 0.11 0.44 -0.75 4.35 4.14 1i2vA10 LEU 23 HB2 -0.01 0.05 0.35 -0.04 1.64 1.99 1i2vA10 LEU 23 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1i2vA10 LEU 23 HG 0.02 0.02 0.08 -0.04 1.64 1.72 1i2vA10 LEU 23 HD13 -0.00 -0.07 -0.12 -0.04 0.93 0.70 1i2vA10 LEU 23 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1i2vA10 LEU 24 H -0.04 0.58 -0.38 -0.55 8.37 7.98 1i2vA10 LEU 24 HA -0.06 0.02 0.41 -0.75 4.35 3.97 1i2vA10 LEU 24 HB2 -0.05 0.07 0.10 -0.04 1.64 1.71 1i2vA10 LEU 24 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 1i2vA10 LEU 24 HG -0.04 -0.03 -0.04 -0.04 1.64 1.49 1i2vA10 LEU 24 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1i2vA10 LEU 24 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.83 1i2vA10 ARG 25 H -0.15 0.26 -0.45 -0.55 8.46 7.57 1i2vA10 ARG 25 HA -0.25 0.12 0.72 -0.75 4.34 4.18 1i2vA10 ARG 25 HB2 -0.88 0.03 0.14 -0.04 1.90 1.15 1i2vA10 ARG 25 HB3 -1.16 -0.05 0.16 -0.04 1.80 0.70 1i2vA10 ARG 25 HG2 -0.25 -0.04 0.04 -0.04 1.67 1.37 1i2vA10 ARG 25 HG3 -0.20 -0.00 -0.01 -0.04 1.67 1.41 1i2vA10 ARG 25 HD2 -0.11 0.14 0.08 -0.04 3.22 3.29 1i2vA10 ARG 25 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.08 1i2vA10 GLY 26 H -0.13 0.30 -0.68 -0.55 8.43 7.38 1i2vA10 GLY 26 HA2 -0.04 0.05 0.28 -0.51 4.01 3.80 1i2vA10 GLY 26 HA3 -0.07 -0.00 0.40 -0.51 4.01 3.83 1i2vA10 TYR 27 H -0.07 0.52 -0.24 -0.55 8.29 7.96 1i2vA10 TYR 27 HA 0.01 0.08 0.47 -0.75 4.56 4.37 1i2vA10 TYR 27 HB2 0.01 0.02 -0.00 -0.04 3.06 3.04 1i2vA10 TYR 27 HB3 0.03 -0.15 -0.02 -0.04 2.98 2.79 1i2vA10 TYR 27 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1i2vA10 TYR 27 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1i2vA10 LYS 28 H 0.15 0.13 0.09 -0.55 8.42 8.23 1i2vA10 LYS 28 HA 0.06 0.07 0.34 -0.75 4.32 4.04 1i2vA10 LYS 28 HB2 0.05 0.07 0.05 -0.04 1.87 2.00 1i2vA10 LYS 28 HB3 0.04 -0.03 0.04 -0.04 1.79 1.81 1i2vA10 LYS 28 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 1i2vA10 LYS 28 HG3 0.06 0.00 0.10 -0.04 1.46 1.57 1i2vA10 LYS 28 HD2 0.05 -0.02 0.07 -0.04 1.69 1.74 1i2vA10 LYS 28 HD3 0.03 -0.08 0.05 -0.04 1.68 1.64 1i2vA10 LYS 28 HE2 0.02 -0.08 0.05 -0.04 2.99 2.94 1i2vA10 LYS 28 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1i2vA10 GLY 29 H 0.10 0.05 -0.32 -0.55 8.43 7.72 1i2vA10 GLY 29 HA2 0.07 0.15 0.23 -0.51 4.01 3.95 1i2vA10 GLY 29 HA3 0.07 0.08 0.39 -0.51 4.01 4.04 1i2vA10 GLY 30 H 0.09 0.28 0.11 -0.55 8.43 8.36 1i2vA10 GLY 30 HA2 0.13 0.13 0.57 -0.51 4.01 4.34 1i2vA10 GLY 30 HA3 0.05 0.03 0.09 -0.51 4.01 3.67 1i2vA10 HIS 31 H -0.15 0.89 0.28 -0.55 8.41 8.89 1i2vA10 HIS 31 HA 0.03 -0.01 0.63 -0.75 4.63 4.53 1i2vA10 HIS 31 HB2 0.04 0.05 0.02 -0.04 3.26 3.33 1i2vA10 HIS 31 HB3 0.04 0.05 -0.23 -0.04 3.20 3.01 1i2vA10 HIS 31 HD2 0.06 0.35 -0.38 -0.04 6.97 6.95 1i2vA10 HIS 31 HE1 0.05 0.08 -0.25 -0.04 7.75 7.58 1i2vA10 CYS 32 H 0.10 0.14 0.11 -0.55 8.50 8.30 1i2vA10 CYS 32 HA 0.04 0.11 0.59 -0.75 4.58 4.57 1i2vA10 CYS 32 HB2 0.03 0.09 0.03 -0.04 2.97 3.08 1i2vA10 CYS 32 HB3 0.05 -0.21 0.08 -0.04 2.97 2.85 1i2vA10 GLY 33 H 0.18 0.53 0.32 -0.55 8.43 8.92 1i2vA10 GLY 33 HA2 0.12 0.12 0.37 -0.51 4.01 4.10 1i2vA10 GLY 33 HA3 0.14 -0.02 0.37 -0.51 4.01 3.99 1i2vA10 SER 34 H 0.13 -0.30 -0.38 -0.55 8.46 7.36 1i2vA10 SER 34 HA 0.14 0.20 0.52 -0.75 4.49 4.59 1i2vA10 SER 34 HB2 0.08 0.15 -0.22 -0.04 3.95 3.92 1i2vA10 SER 34 HB3 0.12 -0.08 -0.06 -0.04 3.93 3.88 1i2vA10 PHE 35 H 0.18 0.04 -0.06 -0.55 8.34 7.94 1i2vA10 PHE 35 HA 0.06 0.05 0.46 -0.75 4.62 4.43 1i2vA10 PHE 35 HB2 0.04 0.18 -0.31 -0.04 3.15 3.01 1i2vA10 PHE 35 HB3 0.04 0.02 0.10 -0.04 3.06 3.18 1i2vA10 PHE 35 HD2 0.04 0.05 0.02 -0.04 7.28 7.35 1i2vA10 PHE 35 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 1i2vA10 PHE 35 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 1i2vA10 ALA 36 H -0.04 0.08 0.13 -0.55 8.40 8.02 1i2vA10 ALA 36 HA 0.02 0.10 0.40 -0.75 4.34 4.10 1i2vA10 ALA 36 HB3 0.10 0.09 0.22 -0.04 1.41 1.78 1i2vA10 ASN 37 H 0.09 -0.11 0.03 -0.55 8.53 7.99 1i2vA10 ASN 37 HA 0.10 0.22 0.34 -0.75 4.76 4.66 1i2vA10 ASN 37 HB2 0.12 -0.03 0.13 -0.04 2.88 3.05 1i2vA10 ASN 37 HB3 0.14 -0.08 0.23 -0.04 2.79 3.04 1i2vA10 ASN 37 HD21 0.09 0.03 0.08 -0.04 7.03 7.19 1i2vA10 ASN 37 HD22 0.11 0.06 0.05 -0.04 7.74 7.93 1i2vA10 VAL 38 H 0.07 -0.07 -0.66 -0.55 8.24 7.03 1i2vA10 VAL 38 HA 0.06 -0.01 0.10 -0.75 4.13 3.53 1i2vA10 VAL 38 HB 0.06 0.15 -0.30 -0.04 2.12 1.98 1i2vA10 VAL 38 HG13 0.06 0.02 0.00 -0.04 0.97 1.01 1i2vA10 VAL 38 HG23 0.04 -0.02 0.01 -0.04 0.95 0.95 1i2vA10 ASN 39 H 0.11 0.03 -0.61 -0.55 8.53 7.51 1i2vA10 ASN 39 HA -0.05 0.22 0.96 -0.75 4.76 5.13 1i2vA10 ASN 39 HB2 0.28 -0.02 -0.02 -0.04 2.88 3.08 1i2vA10 ASN 39 HB3 -0.10 0.09 -0.04 -0.04 2.79 2.70 1i2vA10 ASN 39 HD21 -0.18 0.04 -0.01 -0.04 7.03 6.84 1i2vA10 ASN 39 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1i2vA10 CYS 40 H -0.21 0.73 0.18 -0.55 8.50 8.65 1i2vA10 CYS 40 HA 0.03 0.11 0.95 -0.75 4.58 4.91 1i2vA10 CYS 40 HB2 -0.08 0.12 -0.26 -0.04 2.97 2.71 1i2vA10 CYS 40 HB3 -0.12 0.00 -0.19 -0.04 2.97 2.62 1i2vA10 TRP 41 H -0.05 0.67 0.29 -0.55 7.97 8.33 1i2vA10 TRP 41 HA -0.11 0.07 0.80 -0.75 4.62 4.63 1i2vA10 TRP 41 HB2 -0.28 0.07 -0.04 -0.04 3.23 2.94 1i2vA10 TRP 41 HB3 -0.10 -0.01 -0.05 -0.04 3.23 3.03 1i2vA10 TRP 41 HD1 -0.14 -0.02 -0.23 -0.04 7.22 6.79 1i2vA10 TRP 41 HE1 -0.03 -0.03 -0.19 -0.04 10.20 9.90 1i2vA10 TRP 41 HE3 -0.05 -0.05 -0.20 -0.04 7.59 7.25 1i2vA10 TRP 41 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1i2vA10 TRP 41 HZ3 -0.02 0.08 -0.07 -0.04 7.13 7.07 1i2vA10 TRP 41 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.13 1i2vA10 CYS 42 H 0.07 0.39 0.04 -0.55 8.50 8.45 1i2vA10 CYS 42 HA 0.05 0.05 0.90 -0.75 4.58 4.83 1i2vA10 CYS 42 HB2 -0.30 -0.03 0.23 -0.04 2.97 2.82 1i2vA10 CYS 42 HB3 -0.14 -0.02 0.16 -0.04 2.97 2.93 1i2vA10 GLU 43 H 0.07 0.81 -0.02 -0.55 8.60 8.92 1i2vA10 GLU 43 HA 0.12 0.17 0.57 -0.75 4.29 4.39 1i2vA10 GLU 43 HB2 0.09 -0.14 -0.27 -0.04 2.09 1.73 1i2vA10 GLU 43 HB3 0.05 0.06 0.07 -0.04 1.99 2.12 1i2vA10 GLU 43 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 1i2vA10 GLU 43 HG3 0.06 0.05 -0.16 -0.04 2.34 2.24 1i2vA10 THR 44 H -0.00 0.25 -0.59 -0.55 8.28 7.39 1i2vA10 THR 44 HA -0.02 0.16 0.47 -0.75 4.39 4.24 1i2vA10 THR 44 HB -0.21 -0.01 -0.05 -0.04 4.32 4.00 1i2vA10 THR 44 HG23 -0.08 0.05 -0.12 -0.04 1.22 1.03