============================================================================= 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 21.909 2.843 -12.494 -99.200 -91.000 TRP6 9 1.020 22.674 0.731 -13.191 -99.200 -91.000 TYR 14 0.840 19.319 -0.248 -10.807 -99.200 -91.000 TYR 27 0.840 1.307 -4.551 -7.725 -99.200 -91.000 HIS 31 0.900 6.450 7.070 -5.172 -99.200 -91.000 PHE 35 1.000 12.998 15.660 -0.771 -99.200 -91.000 TRP 41 1.040 8.937 1.430 -1.281 -99.200 -91.000 TRP6 41 1.020 8.067 -0.018 0.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA3 ASP 1 HA -0.02 -0.17 0.11 -0.75 4.63 3.79 1i2vA3 ASP 1 HB2 0.09 -0.04 -0.08 -0.04 2.71 2.64 1i2vA3 ASP 1 HB3 0.13 0.08 -0.04 -0.04 2.70 2.84 1i2vA3 LYS 2 H 0.01 0.06 -0.04 -0.55 8.42 7.89 1i2vA3 LYS 2 HA 0.06 0.19 0.92 -0.75 4.32 4.74 1i2vA3 LYS 2 HB2 -0.44 -0.14 0.08 -0.04 1.87 1.33 1i2vA3 LYS 2 HB3 -0.10 0.09 0.12 -0.04 1.79 1.85 1i2vA3 LYS 2 HG2 -0.73 -0.00 -0.02 -0.04 1.46 0.67 1i2vA3 LYS 2 HG3 0.04 0.06 0.03 -0.04 1.46 1.55 1i2vA3 LYS 2 HD2 -0.01 0.17 -0.08 -0.04 1.69 1.73 1i2vA3 LYS 2 HD3 -0.14 -0.14 -0.45 -0.04 1.68 0.91 1i2vA3 LYS 2 HE2 -0.13 -0.04 -0.05 -0.04 2.99 2.73 1i2vA3 LYS 2 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1i2vA3 LEU 3 H 0.05 0.21 0.09 -0.55 8.37 8.18 1i2vA3 LEU 3 HA -0.42 0.00 0.55 -0.75 4.35 3.73 1i2vA3 LEU 3 HB2 -0.85 0.03 0.13 -0.04 1.64 0.91 1i2vA3 LEU 3 HB3 -0.34 0.04 0.00 -0.04 1.64 1.31 1i2vA3 LEU 3 HG -1.14 0.19 0.34 -0.04 1.64 0.99 1i2vA3 LEU 3 HD13 -1.47 -0.01 0.04 -0.04 0.93 -0.55 1i2vA3 LEU 3 HD23 -0.35 0.01 -0.16 -0.04 0.89 0.36 1i2vA3 ILE 4 H -0.37 0.18 0.22 -0.55 8.25 7.74 1i2vA3 ILE 4 HA -0.09 0.24 0.77 -0.75 4.18 4.35 1i2vA3 ILE 4 HB -0.09 -0.03 -0.18 -0.04 1.89 1.55 1i2vA3 ILE 4 HG12 -0.10 -0.01 -0.42 -0.04 1.49 0.92 1i2vA3 ILE 4 HG13 -0.15 -0.10 -0.14 -0.04 1.21 0.78 1i2vA3 ILE 4 HG23 0.02 0.06 -0.34 -0.04 0.93 0.63 1i2vA3 ILE 4 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.56 1i2vA3 GLY 5 H -0.26 0.15 0.23 -0.55 8.43 8.01 1i2vA3 GLY 5 HA2 -0.16 0.07 0.38 -0.51 4.01 3.80 1i2vA3 GLY 5 HA3 -0.13 0.20 0.49 -0.51 4.01 4.06 1i2vA3 SER 6 H -0.08 0.75 0.24 -0.55 8.46 8.82 1i2vA3 SER 6 HA -0.04 0.06 0.97 -0.75 4.49 4.72 1i2vA3 SER 6 HB2 -0.00 0.25 -0.01 -0.04 3.95 4.14 1i2vA3 SER 6 HB3 0.06 -0.16 -0.09 -0.04 3.93 3.69 1i2vA3 CYS 7 H 0.05 0.31 -0.15 -0.55 8.50 8.16 1i2vA3 CYS 7 HA 0.03 0.01 0.73 -0.75 4.58 4.59 1i2vA3 CYS 7 HB2 0.04 -0.01 -0.39 -0.04 2.97 2.57 1i2vA3 CYS 7 HB3 0.08 0.03 -0.13 -0.04 2.97 2.91 1i2vA3 VAL 8 H 0.21 0.18 -0.31 -0.55 8.24 7.77 1i2vA3 VAL 8 HA 0.10 0.21 0.86 -0.75 4.13 4.54 1i2vA3 VAL 8 HB 0.06 -0.04 0.07 -0.04 2.12 2.17 1i2vA3 VAL 8 HG13 0.04 0.02 -0.19 -0.04 0.97 0.81 1i2vA3 VAL 8 HG23 0.06 0.00 -0.14 -0.04 0.95 0.84 1i2vA3 TRP 9 H 0.13 0.23 0.03 -0.55 7.97 7.82 1i2vA3 TRP 9 HA -1.22 0.04 0.48 -0.75 4.62 3.17 1i2vA3 TRP 9 HB2 -0.10 -0.01 0.14 -0.04 3.23 3.22 1i2vA3 TRP 9 HB3 -0.16 0.06 0.17 -0.04 3.23 3.26 1i2vA3 TRP 9 HD1 0.05 0.00 0.01 -0.04 7.22 7.24 1i2vA3 TRP 9 HE1 0.11 0.03 -0.01 -0.04 10.20 10.28 1i2vA3 TRP 9 HE3 -0.48 0.04 -0.12 -0.04 7.59 6.99 1i2vA3 TRP 9 HZ2 0.11 0.02 -0.03 -0.04 7.44 7.49 1i2vA3 TRP 9 HZ3 -0.11 0.02 -0.04 -0.04 7.13 6.96 1i2vA3 TRP 9 HH2 0.06 0.02 -0.04 -0.04 7.19 7.20 1i2vA3 GLY 10 H -0.18 0.27 0.32 -0.55 8.43 8.29 1i2vA3 GLY 10 HA2 0.10 0.02 0.31 -0.51 4.01 3.93 1i2vA3 GLY 10 HA3 0.05 0.17 0.74 -0.51 4.01 4.46 1i2vA3 ALA 11 H -0.03 0.31 0.03 -0.55 8.40 8.16 1i2vA3 ALA 11 HA 0.03 0.18 0.72 -0.75 4.34 4.51 1i2vA3 ALA 11 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1i2vA3 VAL 12 H 0.03 0.10 0.16 -0.55 8.24 7.98 1i2vA3 VAL 12 HA 0.04 0.15 0.59 -0.75 4.13 4.15 1i2vA3 VAL 12 HB 0.01 0.03 0.01 -0.04 2.12 2.12 1i2vA3 VAL 12 HG13 0.01 0.01 0.10 -0.04 0.97 1.04 1i2vA3 VAL 12 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1i2vA3 ASN 13 H 0.01 0.18 0.18 -0.55 8.53 8.35 1i2vA3 ASN 13 HA -0.03 0.11 0.35 -0.75 4.76 4.43 1i2vA3 ASN 13 HB2 -0.04 -0.01 0.07 -0.04 2.88 2.86 1i2vA3 ASN 13 HB3 -0.05 0.07 0.21 -0.04 2.79 2.98 1i2vA3 ASN 13 HD21 -0.03 0.06 0.07 -0.04 7.03 7.09 1i2vA3 ASN 13 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 1i2vA3 TYR 14 H 0.08 -0.01 -0.75 -0.55 8.29 7.07 1i2vA3 TYR 14 HA -0.12 -0.10 0.23 -0.75 4.56 3.82 1i2vA3 TYR 14 HB2 -0.10 0.23 0.02 -0.04 3.06 3.17 1i2vA3 TYR 14 HB3 -0.17 -0.01 -0.00 -0.04 2.98 2.76 1i2vA3 TYR 14 HD2 -0.38 -0.07 -0.21 -0.04 7.15 6.46 1i2vA3 TYR 14 HE2 -1.17 0.00 -0.23 -0.04 6.85 5.41 1i2vA3 THR 15 H -0.35 0.19 0.21 -0.55 8.28 7.78 1i2vA3 THR 15 HA -0.35 0.22 0.62 -0.75 4.39 4.12 1i2vA3 THR 15 HB -0.24 -0.06 0.19 -0.04 4.32 4.18 1i2vA3 THR 15 HG23 -0.17 -0.05 -0.29 -0.04 1.22 0.66 1i2vA3 SER 16 H -0.69 0.08 0.01 -0.55 8.46 7.32 1i2vA3 SER 16 HA -0.51 0.01 0.31 -0.75 4.49 3.54 1i2vA3 SER 16 HB2 -1.10 0.07 -0.30 -0.04 3.95 2.57 1i2vA3 SER 16 HB3 -0.38 0.06 0.11 -0.04 3.93 3.69 1i2vA3 ASP 17 H -0.30 0.33 -1.05 -0.55 8.40 6.82 1i2vA3 ASP 17 HA -0.08 0.19 0.66 -0.75 4.63 4.65 1i2vA3 ASP 17 HB2 -0.06 -0.04 0.07 -0.04 2.71 2.63 1i2vA3 ASP 17 HB3 -0.08 0.15 -0.15 -0.04 2.70 2.57 1i2vA3 CYS 18 H -0.07 0.23 -0.18 -0.55 8.50 7.93 1i2vA3 CYS 18 HA -0.06 0.08 0.24 -0.75 4.58 4.09 1i2vA3 CYS 18 HB2 -0.00 0.01 -0.00 -0.04 2.97 2.93 1i2vA3 CYS 18 HB3 0.03 -0.00 -0.06 -0.04 2.97 2.89 1i2vA3 ASN 19 H 0.01 0.18 -0.16 -0.55 8.53 8.01 1i2vA3 ASN 19 HA 0.02 -0.05 0.29 -0.75 4.76 4.26 1i2vA3 ASN 19 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 1i2vA3 ASN 19 HB3 0.00 0.04 -0.13 -0.04 2.79 2.66 1i2vA3 ASN 19 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 1i2vA3 ASN 19 HD22 0.03 0.08 0.05 -0.04 7.74 7.85 1i2vA3 GLY 20 H -0.03 -0.05 -1.14 -0.55 8.43 6.66 1i2vA3 GLY 20 HA2 -0.03 0.07 0.47 -0.51 4.01 4.01 1i2vA3 GLY 20 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 1i2vA3 GLU 21 H -0.08 0.69 0.20 -0.55 8.60 8.86 1i2vA3 GLU 21 HA -0.08 0.05 0.37 -0.75 4.29 3.87 1i2vA3 GLU 21 HB2 -0.12 -0.03 0.03 -0.04 2.09 1.93 1i2vA3 GLU 21 HB3 -0.08 -0.03 0.01 -0.04 1.99 1.85 1i2vA3 GLU 21 HG2 -0.11 -0.02 -0.18 -0.04 2.34 1.98 1i2vA3 GLU 21 HG3 -0.08 0.02 -0.19 -0.04 2.34 2.05 1i2vA3 CYS 22 H -0.03 0.64 -0.46 -0.55 8.50 8.10 1i2vA3 CYS 22 HA 0.03 0.10 0.46 -0.75 4.58 4.42 1i2vA3 CYS 22 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.81 1i2vA3 CYS 22 HB3 0.09 0.13 -0.26 -0.04 2.97 2.89 1i2vA3 LEU 23 H -0.01 0.51 -0.12 -0.55 8.37 8.21 1i2vA3 LEU 23 HA -0.00 0.14 0.45 -0.75 4.35 4.19 1i2vA3 LEU 23 HB2 -0.02 0.10 0.33 -0.04 1.64 2.01 1i2vA3 LEU 23 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1i2vA3 LEU 23 HG 0.01 0.04 0.09 -0.04 1.64 1.74 1i2vA3 LEU 23 HD13 -0.00 -0.05 -0.05 -0.04 0.93 0.79 1i2vA3 LEU 23 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1i2vA3 LEU 24 H -0.06 0.55 -0.34 -0.55 8.37 7.98 1i2vA3 LEU 24 HA -0.06 0.02 0.41 -0.75 4.35 3.97 1i2vA3 LEU 24 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 1i2vA3 LEU 24 HB3 -0.09 0.04 -0.05 -0.04 1.64 1.50 1i2vA3 LEU 24 HG -0.05 -0.02 -0.01 -0.04 1.64 1.51 1i2vA3 LEU 24 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.75 1i2vA3 LEU 24 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 1i2vA3 ARG 25 H -0.13 0.22 -0.56 -0.55 8.46 7.43 1i2vA3 ARG 25 HA -0.24 0.10 0.68 -0.75 4.34 4.13 1i2vA3 ARG 25 HB2 -0.42 0.08 0.18 -0.04 1.90 1.70 1i2vA3 ARG 25 HB3 -0.84 -0.06 0.13 -0.04 1.80 0.98 1i2vA3 ARG 25 HG2 -0.20 -0.05 0.02 -0.04 1.67 1.40 1i2vA3 ARG 25 HG3 -0.16 0.09 0.00 -0.04 1.67 1.56 1i2vA3 ARG 25 HD2 -0.09 -0.04 0.04 -0.04 3.22 3.09 1i2vA3 ARG 25 HD3 -0.14 -0.02 0.05 -0.04 3.22 3.07 1i2vA3 GLY 26 H -0.11 0.25 -0.53 -0.55 8.43 7.50 1i2vA3 GLY 26 HA2 -0.03 0.04 0.31 -0.51 4.01 3.83 1i2vA3 GLY 26 HA3 -0.06 0.04 0.53 -0.51 4.01 4.01 1i2vA3 TYR 27 H -0.04 0.47 -0.13 -0.55 8.29 8.04 1i2vA3 TYR 27 HA -0.01 0.08 0.53 -0.75 4.56 4.41 1i2vA3 TYR 27 HB2 -0.02 0.07 0.05 -0.04 3.06 3.12 1i2vA3 TYR 27 HB3 -0.01 -0.11 0.01 -0.04 2.98 2.83 1i2vA3 TYR 27 HD2 -0.01 0.04 -0.14 -0.04 7.15 6.99 1i2vA3 TYR 27 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1i2vA3 LYS 28 H 0.07 0.03 0.04 -0.55 8.42 8.01 1i2vA3 LYS 28 HA 0.04 0.13 0.51 -0.75 4.32 4.25 1i2vA3 LYS 28 HB2 0.00 0.11 -0.03 -0.04 1.87 1.92 1i2vA3 LYS 28 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 1i2vA3 LYS 28 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1i2vA3 LYS 28 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 1i2vA3 LYS 28 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1i2vA3 LYS 28 HD3 -0.01 -0.13 0.05 -0.04 1.68 1.55 1i2vA3 LYS 28 HE2 -0.02 0.18 0.12 -0.04 2.99 3.23 1i2vA3 LYS 28 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1i2vA3 GLY 29 H 0.03 0.11 0.12 -0.55 8.43 8.14 1i2vA3 GLY 29 HA2 0.03 -0.07 0.38 -0.51 4.01 3.84 1i2vA3 GLY 29 HA3 0.03 0.03 0.38 -0.51 4.01 3.94 1i2vA3 GLY 30 H 0.03 -0.05 0.13 -0.55 8.43 7.99 1i2vA3 GLY 30 HA2 -0.04 0.11 0.61 -0.51 4.01 4.18 1i2vA3 GLY 30 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 1i2vA3 HIS 31 H -0.01 0.82 0.34 -0.55 8.41 9.03 1i2vA3 HIS 31 HA 0.05 -0.05 0.46 -0.75 4.63 4.33 1i2vA3 HIS 31 HB2 0.05 -0.08 0.13 -0.04 3.26 3.33 1i2vA3 HIS 31 HB3 0.04 0.15 -0.22 -0.04 3.20 3.13 1i2vA3 HIS 31 HD2 0.12 -0.23 -0.94 -0.04 6.97 5.87 1i2vA3 HIS 31 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.61 1i2vA3 CYS 32 H 0.18 0.16 0.16 -0.55 8.50 8.45 1i2vA3 CYS 32 HA 0.24 0.02 1.00 -0.75 4.58 5.08 1i2vA3 CYS 32 HB2 0.08 0.02 0.10 -0.04 2.97 3.13 1i2vA3 CYS 32 HB3 0.11 0.03 0.03 -0.04 2.97 3.10 1i2vA3 GLY 33 H 0.32 0.61 0.35 -0.55 8.43 9.16 1i2vA3 GLY 33 HA2 0.22 0.04 0.27 -0.51 4.01 4.03 1i2vA3 GLY 33 HA3 0.13 -0.23 0.41 -0.51 4.01 3.81 1i2vA3 SER 34 H 0.04 -0.19 0.12 -0.55 8.46 7.88 1i2vA3 SER 34 HA -0.17 0.21 0.59 -0.75 4.49 4.36 1i2vA3 SER 34 HB2 -0.01 0.10 -0.28 -0.04 3.95 3.72 1i2vA3 SER 34 HB3 0.02 -0.04 -0.07 -0.04 3.93 3.80 1i2vA3 PHE 35 H 0.09 0.01 -0.04 -0.55 8.34 7.84 1i2vA3 PHE 35 HA -0.02 0.04 0.45 -0.75 4.62 4.34 1i2vA3 PHE 35 HB2 -0.04 0.18 -0.26 -0.04 3.15 2.99 1i2vA3 PHE 35 HB3 -0.02 0.00 0.11 -0.04 3.06 3.11 1i2vA3 PHE 35 HD2 -0.02 0.05 0.07 -0.04 7.28 7.35 1i2vA3 PHE 35 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1i2vA3 PHE 35 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 1i2vA3 ALA 36 H -0.15 0.09 0.11 -0.55 8.40 7.90 1i2vA3 ALA 36 HA -0.11 0.05 0.37 -0.75 4.34 3.90 1i2vA3 ALA 36 HB3 -0.09 0.07 0.24 -0.04 1.41 1.59 1i2vA3 ASN 37 H 0.00 -0.06 0.08 -0.55 8.53 8.00 1i2vA3 ASN 37 HA 0.05 0.35 0.84 -0.75 4.76 5.24 1i2vA3 ASN 37 HB2 0.07 -0.11 0.05 -0.04 2.88 2.85 1i2vA3 ASN 37 HB3 0.10 0.00 0.19 -0.04 2.79 3.04 1i2vA3 ASN 37 HD21 0.07 0.12 0.01 -0.04 7.03 7.19 1i2vA3 ASN 37 HD22 0.14 0.08 -0.00 -0.04 7.74 7.91 1i2vA3 VAL 38 H 0.13 0.05 0.16 -0.55 8.24 8.03 1i2vA3 VAL 38 HA 0.07 0.14 0.42 -0.75 4.13 4.01 1i2vA3 VAL 38 HB 0.06 -0.04 0.18 -0.04 2.12 2.29 1i2vA3 VAL 38 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 1i2vA3 VAL 38 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.86 1i2vA3 ASN 39 H 0.16 0.11 0.28 -0.55 8.53 8.54 1i2vA3 ASN 39 HA 0.05 -0.12 0.77 -0.75 4.76 4.71 1i2vA3 ASN 39 HB2 0.36 -0.07 -0.02 -0.04 2.88 3.11 1i2vA3 ASN 39 HB3 -0.01 0.18 0.18 -0.04 2.79 3.10 1i2vA3 ASN 39 HD21 0.18 -0.04 -0.08 -0.04 7.03 7.04 1i2vA3 ASN 39 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1i2vA3 CYS 40 H -0.14 0.73 0.38 -0.55 8.50 8.91 1i2vA3 CYS 40 HA 0.20 0.08 1.11 -0.75 4.58 5.21 1i2vA3 CYS 40 HB2 -0.06 -0.03 -0.42 -0.04 2.97 2.42 1i2vA3 CYS 40 HB3 -0.07 0.02 -0.15 -0.04 2.97 2.73 1i2vA3 TRP 41 H 0.26 0.80 0.42 -0.55 7.97 8.90 1i2vA3 TRP 41 HA -0.02 0.01 0.70 -0.75 4.62 4.55 1i2vA3 TRP 41 HB2 -0.07 0.11 -0.09 -0.04 3.23 3.13 1i2vA3 TRP 41 HB3 -0.06 0.01 -0.07 -0.04 3.23 3.07 1i2vA3 TRP 41 HD1 0.06 -0.14 -0.44 -0.04 7.22 6.66 1i2vA3 TRP 41 HE1 0.03 -0.12 -0.14 -0.04 10.20 9.93 1i2vA3 TRP 41 HE3 -0.02 -0.02 -0.22 -0.04 7.59 7.29 1i2vA3 TRP 41 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.35 1i2vA3 TRP 41 HZ3 -0.01 0.09 -0.04 -0.04 7.13 7.13 1i2vA3 TRP 41 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1i2vA3 CYS 42 H 0.16 0.29 -0.05 -0.55 8.50 8.35 1i2vA3 CYS 42 HA 0.01 0.03 0.77 -0.75 4.58 4.63 1i2vA3 CYS 42 HB2 -0.04 -0.05 0.20 -0.04 2.97 3.04 1i2vA3 CYS 42 HB3 -0.02 -0.06 0.09 -0.04 2.97 2.94 1i2vA3 GLU 43 H -0.05 0.30 -0.12 -0.55 8.60 8.19 1i2vA3 GLU 43 HA -0.09 0.10 0.68 -0.75 4.29 4.23 1i2vA3 GLU 43 HB2 -0.04 0.36 0.15 -0.04 2.09 2.52 1i2vA3 GLU 43 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 1i2vA3 GLU 43 HG2 -0.36 0.09 -0.15 -0.04 2.34 1.88 1i2vA3 GLU 43 HG3 -0.30 -0.22 -0.62 -0.04 2.34 1.16 1i2vA3 THR 44 H -0.10 0.10 -0.12 -0.55 8.28 7.61 1i2vA3 THR 44 HA -0.06 0.19 0.55 -0.75 4.39 4.31 1i2vA3 THR 44 HB -0.23 -0.03 0.01 -0.04 4.32 4.03 1i2vA3 THR 44 HG23 -0.18 0.00 -0.02 -0.04 1.22 0.98