============================================================================= 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 22.260 1.942 -13.025 -99.200 -91.000 TRP6 9 1.020 23.739 0.118 -12.975 -99.200 -91.000 TYR 14 0.840 19.343 0.110 -10.325 -99.200 -91.000 TYR 27 0.840 2.175 -4.547 -8.397 -99.200 -91.000 HIS 31 0.900 6.016 6.194 -5.473 -99.200 -91.000 PHE 35 1.000 16.596 14.088 -2.790 -99.200 -91.000 TRP 41 1.040 8.883 2.174 -1.382 -99.200 -91.000 TRP6 41 1.020 8.407 0.798 0.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA13 ASP 1 HA -0.00 -0.12 0.15 -0.75 4.63 3.91 1i2vA13 ASP 1 HB2 0.09 -0.06 0.04 -0.04 2.71 2.73 1i2vA13 ASP 1 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 1i2vA13 LYS 2 H 0.12 0.11 -0.01 -0.55 8.42 8.09 1i2vA13 LYS 2 HA 0.04 0.14 0.69 -0.75 4.32 4.43 1i2vA13 LYS 2 HB2 -0.17 0.02 -0.35 -0.04 1.87 1.33 1i2vA13 LYS 2 HB3 -0.35 -0.12 0.14 -0.04 1.79 1.42 1i2vA13 LYS 2 HG2 -0.39 -0.03 0.01 -0.04 1.46 1.02 1i2vA13 LYS 2 HG3 -0.10 0.12 0.02 -0.04 1.46 1.46 1i2vA13 LYS 2 HD2 -0.01 0.04 0.18 -0.04 1.69 1.86 1i2vA13 LYS 2 HD3 -0.05 0.01 0.04 -0.04 1.68 1.64 1i2vA13 LYS 2 HE2 0.09 -0.01 0.02 -0.04 2.99 3.05 1i2vA13 LYS 2 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 1i2vA13 LEU 3 H 0.10 0.15 0.08 -0.55 8.37 8.16 1i2vA13 LEU 3 HA -0.44 0.00 0.56 -0.75 4.35 3.71 1i2vA13 LEU 3 HB2 -0.72 -0.00 0.11 -0.04 1.64 0.99 1i2vA13 LEU 3 HB3 -0.29 0.04 0.02 -0.04 1.64 1.37 1i2vA13 LEU 3 HG -1.16 0.10 0.19 -0.04 1.64 0.73 1i2vA13 LEU 3 HD13 -1.03 0.00 -0.01 -0.04 0.93 -0.14 1i2vA13 LEU 3 HD23 -0.32 0.01 -0.21 -0.04 0.89 0.33 1i2vA13 ILE 4 H -0.44 0.35 0.37 -0.55 8.25 7.98 1i2vA13 ILE 4 HA -0.09 0.20 0.76 -0.75 4.18 4.29 1i2vA13 ILE 4 HB -0.06 0.00 -0.05 -0.04 1.89 1.74 1i2vA13 ILE 4 HG12 -0.18 0.09 -0.42 -0.04 1.49 0.94 1i2vA13 ILE 4 HG13 -0.15 0.03 -0.19 -0.04 1.21 0.85 1i2vA13 ILE 4 HG23 -0.03 0.00 -0.32 -0.04 0.93 0.55 1i2vA13 ILE 4 HD13 -0.07 -0.03 -0.20 -0.04 0.88 0.54 1i2vA13 GLY 5 H -0.32 0.28 0.32 -0.55 8.43 8.17 1i2vA13 GLY 5 HA2 -0.17 0.05 0.38 -0.51 4.01 3.76 1i2vA13 GLY 5 HA3 -0.14 0.17 0.52 -0.51 4.01 4.05 1i2vA13 SER 6 H -0.09 0.69 0.20 -0.55 8.46 8.72 1i2vA13 SER 6 HA -0.06 0.32 0.62 -0.75 4.49 4.61 1i2vA13 SER 6 HB2 0.06 -0.11 -0.12 -0.04 3.95 3.74 1i2vA13 SER 6 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 1i2vA13 CYS 7 H 0.05 0.27 -0.23 -0.55 8.50 8.04 1i2vA13 CYS 7 HA 0.10 0.02 0.49 -0.75 4.58 4.44 1i2vA13 CYS 7 HB2 0.05 -0.02 -0.59 -0.04 2.97 2.36 1i2vA13 CYS 7 HB3 0.08 -0.07 0.06 -0.04 2.97 2.99 1i2vA13 VAL 8 H 0.25 0.19 -0.03 -0.55 8.24 8.11 1i2vA13 VAL 8 HA 0.04 0.15 0.66 -0.75 4.13 4.22 1i2vA13 VAL 8 HB 0.01 -0.04 0.01 -0.04 2.12 2.05 1i2vA13 VAL 8 HG13 -0.03 0.00 -0.29 -0.04 0.97 0.62 1i2vA13 VAL 8 HG23 0.02 0.02 -0.07 -0.04 0.95 0.89 1i2vA13 TRP 9 H -0.01 0.21 0.07 -0.55 7.97 7.69 1i2vA13 TRP 9 HA -1.66 0.05 0.52 -0.75 4.62 2.77 1i2vA13 TRP 9 HB2 -0.16 -0.03 0.14 -0.04 3.23 3.14 1i2vA13 TRP 9 HB3 -0.19 0.07 0.17 -0.04 3.23 3.24 1i2vA13 TRP 9 HD1 0.14 -0.01 0.01 -0.04 7.22 7.32 1i2vA13 TRP 9 HE1 0.14 0.03 -0.02 -0.04 10.20 10.31 1i2vA13 TRP 9 HE3 -0.23 0.07 -0.37 -0.04 7.59 7.01 1i2vA13 TRP 9 HZ2 0.08 0.02 -0.03 -0.04 7.44 7.46 1i2vA13 TRP 9 HZ3 -0.04 0.03 -0.06 -0.04 7.13 7.02 1i2vA13 TRP 9 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1i2vA13 GLY 10 H -0.37 0.24 0.29 -0.55 8.43 8.05 1i2vA13 GLY 10 HA2 0.19 0.03 0.32 -0.51 4.01 4.04 1i2vA13 GLY 10 HA3 0.07 0.16 0.69 -0.51 4.01 4.42 1i2vA13 ALA 11 H -0.15 0.24 0.07 -0.55 8.40 8.01 1i2vA13 ALA 11 HA -0.01 0.18 0.74 -0.75 4.34 4.50 1i2vA13 ALA 11 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1i2vA13 VAL 12 H -0.00 0.12 0.17 -0.55 8.24 7.97 1i2vA13 VAL 12 HA -0.01 0.14 0.58 -0.75 4.13 4.10 1i2vA13 VAL 12 HB -0.01 0.04 0.02 -0.04 2.12 2.13 1i2vA13 VAL 12 HG13 -0.01 0.01 0.10 -0.04 0.97 1.03 1i2vA13 VAL 12 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1i2vA13 ASN 13 H -0.02 0.18 0.17 -0.55 8.53 8.32 1i2vA13 ASN 13 HA -0.05 0.10 0.35 -0.75 4.76 4.41 1i2vA13 ASN 13 HB2 -0.06 -0.08 0.19 -0.04 2.88 2.89 1i2vA13 ASN 13 HB3 -0.06 0.08 0.16 -0.04 2.79 2.93 1i2vA13 ASN 13 HD21 -0.04 0.06 -0.20 -0.04 7.03 6.81 1i2vA13 ASN 13 HD22 -0.03 0.01 -0.14 -0.04 7.74 7.55 1i2vA13 TYR 14 H 0.03 -0.00 -0.73 -0.55 8.29 7.04 1i2vA13 TYR 14 HA -0.14 -0.15 0.24 -0.75 4.56 3.75 1i2vA13 TYR 14 HB2 -0.19 0.28 0.03 -0.04 3.06 3.14 1i2vA13 TYR 14 HB3 -0.29 0.01 -0.02 -0.04 2.98 2.64 1i2vA13 TYR 14 HD2 -0.53 -0.10 -0.15 -0.04 7.15 6.33 1i2vA13 TYR 14 HE2 -1.05 0.00 -0.22 -0.04 6.85 5.54 1i2vA13 THR 15 H -0.29 -0.07 -0.13 -0.55 8.28 7.25 1i2vA13 THR 15 HA -0.34 0.29 0.69 -0.75 4.39 4.27 1i2vA13 THR 15 HB -0.20 -0.06 0.12 -0.04 4.32 4.14 1i2vA13 THR 15 HG23 -0.16 -0.05 -0.35 -0.04 1.22 0.62 1i2vA13 SER 16 H -0.59 0.05 -0.06 -0.55 8.46 7.32 1i2vA13 SER 16 HA -0.25 -0.01 0.29 -0.75 4.49 3.76 1i2vA13 SER 16 HB2 -1.04 0.05 -0.34 -0.04 3.95 2.58 1i2vA13 SER 16 HB3 -0.32 0.08 0.10 -0.04 3.93 3.75 1i2vA13 ASP 17 H -0.26 0.33 -1.07 -0.55 8.40 6.86 1i2vA13 ASP 17 HA -0.05 0.15 0.69 -0.75 4.63 4.66 1i2vA13 ASP 17 HB2 -0.04 -0.04 0.03 -0.04 2.71 2.61 1i2vA13 ASP 17 HB3 -0.06 0.13 -0.19 -0.04 2.70 2.53 1i2vA13 CYS 18 H -0.04 0.22 -0.12 -0.55 8.50 8.01 1i2vA13 CYS 18 HA -0.05 0.16 0.37 -0.75 4.58 4.30 1i2vA13 CYS 18 HB2 -0.01 -0.03 -0.04 -0.04 2.97 2.85 1i2vA13 CYS 18 HB3 0.02 0.02 -0.08 -0.04 2.97 2.89 1i2vA13 ASN 19 H 0.01 0.20 -0.01 -0.55 8.53 8.18 1i2vA13 ASN 19 HA 0.03 0.00 0.29 -0.75 4.76 4.33 1i2vA13 ASN 19 HB2 0.03 0.06 0.16 -0.04 2.88 3.09 1i2vA13 ASN 19 HB3 0.02 0.02 -0.07 -0.04 2.79 2.72 1i2vA13 ASN 19 HD21 0.03 -0.10 0.19 -0.04 7.03 7.10 1i2vA13 ASN 19 HD22 0.03 0.16 0.03 -0.04 7.74 7.92 1i2vA13 GLY 20 H -0.01 -0.12 -1.10 -0.55 8.43 6.65 1i2vA13 GLY 20 HA2 -0.01 0.11 0.40 -0.51 4.01 3.99 1i2vA13 GLY 20 HA3 -0.03 0.04 0.17 -0.51 4.01 3.68 1i2vA13 GLU 21 H -0.05 0.69 0.11 -0.55 8.60 8.81 1i2vA13 GLU 21 HA -0.05 0.04 0.38 -0.75 4.29 3.91 1i2vA13 GLU 21 HB2 -0.08 0.05 0.15 -0.04 2.09 2.17 1i2vA13 GLU 21 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 1i2vA13 GLU 21 HG2 -0.06 0.00 -0.05 -0.04 2.34 2.19 1i2vA13 GLU 21 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.18 1i2vA13 CYS 22 H 0.01 0.64 -0.43 -0.55 8.50 8.17 1i2vA13 CYS 22 HA 0.22 0.10 0.42 -0.75 4.58 4.57 1i2vA13 CYS 22 HB2 0.06 -0.01 -0.29 -0.04 2.97 2.68 1i2vA13 CYS 22 HB3 0.14 -0.01 -0.35 -0.04 2.97 2.71 1i2vA13 LEU 23 H 0.01 0.53 -0.18 -0.55 8.37 8.18 1i2vA13 LEU 23 HA 0.01 0.09 0.41 -0.75 4.35 4.10 1i2vA13 LEU 23 HB2 -0.00 0.10 0.31 -0.04 1.64 2.01 1i2vA13 LEU 23 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 1i2vA13 LEU 23 HG 0.02 0.01 0.04 -0.04 1.64 1.67 1i2vA13 LEU 23 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.80 1i2vA13 LEU 23 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1i2vA13 LEU 24 H -0.04 0.47 -0.47 -0.55 8.37 7.79 1i2vA13 LEU 24 HA -0.06 0.02 0.41 -0.75 4.35 3.97 1i2vA13 LEU 24 HB2 -0.05 0.06 0.16 -0.04 1.64 1.77 1i2vA13 LEU 24 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.52 1i2vA13 LEU 24 HG -0.04 -0.02 -0.01 -0.04 1.64 1.52 1i2vA13 LEU 24 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1i2vA13 LEU 24 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 1i2vA13 ARG 25 H -0.15 0.27 -0.41 -0.55 8.46 7.62 1i2vA13 ARG 25 HA -0.25 0.14 0.74 -0.75 4.34 4.22 1i2vA13 ARG 25 HB2 -0.81 0.02 0.14 -0.04 1.90 1.22 1i2vA13 ARG 25 HB3 -0.99 -0.05 0.15 -0.04 1.80 0.88 1i2vA13 ARG 25 HG2 -0.23 -0.04 0.01 -0.04 1.67 1.37 1i2vA13 ARG 25 HG3 -0.18 -0.02 -0.25 -0.04 1.67 1.18 1i2vA13 ARG 25 HD2 -0.08 -0.02 0.04 -0.04 3.22 3.11 1i2vA13 ARG 25 HD3 -0.08 0.07 0.07 -0.04 3.22 3.24 1i2vA13 GLY 26 H -0.12 0.34 -0.72 -0.55 8.43 7.39 1i2vA13 GLY 26 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1i2vA13 GLY 26 HA3 -0.06 -0.03 0.35 -0.51 4.01 3.76 1i2vA13 TYR 27 H -0.04 0.51 -0.35 -0.55 8.29 7.86 1i2vA13 TYR 27 HA -0.00 0.11 0.45 -0.75 4.56 4.36 1i2vA13 TYR 27 HB2 -0.01 0.01 -0.02 -0.04 3.06 3.00 1i2vA13 TYR 27 HB3 -0.01 -0.17 -0.00 -0.04 2.98 2.76 1i2vA13 TYR 27 HD2 -0.01 -0.04 -0.02 -0.04 7.15 7.04 1i2vA13 TYR 27 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1i2vA13 LYS 28 H 0.13 0.14 0.09 -0.55 8.42 8.22 1i2vA13 LYS 28 HA 0.06 0.09 0.37 -0.75 4.32 4.07 1i2vA13 LYS 28 HB2 0.02 0.16 0.10 -0.04 1.87 2.11 1i2vA13 LYS 28 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 1i2vA13 LYS 28 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 1i2vA13 LYS 28 HG3 0.07 -0.03 0.09 -0.04 1.46 1.55 1i2vA13 LYS 28 HD2 0.03 -0.04 0.06 -0.04 1.69 1.70 1i2vA13 LYS 28 HD3 0.01 -0.08 0.06 -0.04 1.68 1.63 1i2vA13 LYS 28 HE2 0.01 0.25 0.16 -0.04 2.99 3.37 1i2vA13 LYS 28 HE3 0.02 -0.10 0.06 -0.04 2.99 2.93 1i2vA13 GLY 29 H 0.07 0.04 -0.32 -0.55 8.43 7.68 1i2vA13 GLY 29 HA2 0.05 0.10 0.18 -0.51 4.01 3.83 1i2vA13 GLY 29 HA3 0.05 0.14 0.48 -0.51 4.01 4.17 1i2vA13 GLY 30 H 0.04 0.29 0.16 -0.55 8.43 8.38 1i2vA13 GLY 30 HA2 -0.13 0.10 0.57 -0.51 4.01 4.05 1i2vA13 GLY 30 HA3 -0.03 0.00 0.19 -0.51 4.01 3.67 1i2vA13 HIS 31 H -0.26 0.86 0.30 -0.55 8.41 8.76 1i2vA13 HIS 31 HA 0.05 -0.01 0.67 -0.75 4.63 4.59 1i2vA13 HIS 31 HB2 0.06 0.02 0.08 -0.04 3.26 3.38 1i2vA13 HIS 31 HB3 0.05 0.04 -0.23 -0.04 3.20 3.02 1i2vA13 HIS 31 HD2 0.14 0.11 -0.71 -0.04 6.97 6.48 1i2vA13 HIS 31 HE1 -0.00 0.01 -0.14 -0.04 7.75 7.58 1i2vA13 CYS 32 H 0.19 0.13 0.14 -0.55 8.50 8.41 1i2vA13 CYS 32 HA 0.20 0.00 0.52 -0.75 4.58 4.55 1i2vA13 CYS 32 HB2 0.10 0.09 0.02 -0.04 2.97 3.14 1i2vA13 CYS 32 HB3 0.11 -0.13 -0.03 -0.04 2.97 2.88 1i2vA13 GLY 33 H 0.33 0.29 0.19 -0.55 8.43 8.70 1i2vA13 GLY 33 HA2 0.32 0.11 0.38 -0.51 4.01 4.31 1i2vA13 GLY 33 HA3 0.29 -0.12 0.43 -0.51 4.01 4.10 1i2vA13 SER 34 H 0.13 -0.23 -0.01 -0.55 8.46 7.80 1i2vA13 SER 34 HA 0.04 0.27 0.72 -0.75 4.49 4.76 1i2vA13 SER 34 HB2 0.06 0.07 -0.04 -0.04 3.95 4.00 1i2vA13 SER 34 HB3 0.01 0.14 -0.17 -0.04 3.93 3.87 1i2vA13 PHE 35 H 0.16 0.05 -0.02 -0.55 8.34 7.97 1i2vA13 PHE 35 HA 0.04 0.04 0.44 -0.75 4.62 4.39 1i2vA13 PHE 35 HB2 0.01 0.21 -0.26 -0.04 3.15 3.07 1i2vA13 PHE 35 HB3 0.02 0.02 0.11 -0.04 3.06 3.16 1i2vA13 PHE 35 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 1i2vA13 PHE 35 HE2 0.02 0.01 -0.00 -0.04 7.38 7.36 1i2vA13 PHE 35 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 1i2vA13 ALA 36 H -0.05 0.09 0.14 -0.55 8.40 8.03 1i2vA13 ALA 36 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1i2vA13 ALA 36 HB3 0.12 0.09 0.22 -0.04 1.41 1.79 1i2vA13 ASN 37 H 0.09 -0.09 0.09 -0.55 8.53 8.07 1i2vA13 ASN 37 HA 0.12 0.30 0.52 -0.75 4.76 4.95 1i2vA13 ASN 37 HB2 0.15 -0.29 0.14 -0.04 2.88 2.84 1i2vA13 ASN 37 HB3 0.23 -0.02 0.14 -0.04 2.79 3.10 1i2vA13 ASN 37 HD21 0.09 -0.09 -0.04 -0.04 7.03 6.95 1i2vA13 ASN 37 HD22 0.08 0.10 -0.01 -0.04 7.74 7.87 1i2vA13 VAL 38 H 0.07 -0.06 -0.26 -0.55 8.24 7.44 1i2vA13 VAL 38 HA 0.05 -0.06 0.12 -0.75 4.13 3.48 1i2vA13 VAL 38 HB 0.03 -0.06 0.11 -0.04 2.12 2.15 1i2vA13 VAL 38 HG13 0.04 0.05 -0.21 -0.04 0.97 0.81 1i2vA13 VAL 38 HG23 0.05 0.05 -0.19 -0.04 0.95 0.81 1i2vA13 ASN 39 H 0.12 -0.11 -0.63 -0.55 8.53 7.37 1i2vA13 ASN 39 HA -0.11 0.25 0.81 -0.75 4.76 4.96 1i2vA13 ASN 39 HB2 0.31 -0.04 -0.01 -0.04 2.88 3.10 1i2vA13 ASN 39 HB3 -0.27 0.03 -0.05 -0.04 2.79 2.46 1i2vA13 ASN 39 HD21 0.11 0.44 -0.08 -0.04 7.03 7.46 1i2vA13 ASN 39 HD22 0.04 -0.07 -0.04 -0.04 7.74 7.63 1i2vA13 CYS 40 H -0.20 0.64 0.03 -0.55 8.50 8.42 1i2vA13 CYS 40 HA 0.15 0.05 0.90 -0.75 4.58 4.93 1i2vA13 CYS 40 HB2 -0.05 0.10 -0.12 -0.04 2.97 2.86 1i2vA13 CYS 40 HB3 -0.11 -0.00 -0.12 -0.04 2.97 2.70 1i2vA13 TRP 41 H 0.20 0.72 0.35 -0.55 7.97 8.68 1i2vA13 TRP 41 HA -0.10 0.06 0.86 -0.75 4.62 4.69 1i2vA13 TRP 41 HB2 -0.21 0.09 -0.06 -0.04 3.23 3.00 1i2vA13 TRP 41 HB3 -0.11 -0.07 -0.03 -0.04 3.23 2.97 1i2vA13 TRP 41 HD1 0.05 0.00 -0.02 -0.04 7.22 7.21 1i2vA13 TRP 41 HE1 0.03 0.00 -0.06 -0.04 10.20 10.14 1i2vA13 TRP 41 HE3 -0.05 -0.08 -0.14 -0.04 7.59 7.29 1i2vA13 TRP 41 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 1i2vA13 TRP 41 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 1i2vA13 TRP 41 HH2 -0.00 0.03 -0.03 -0.04 7.19 7.14 1i2vA13 CYS 42 H 0.03 0.46 0.14 -0.55 8.50 8.59 1i2vA13 CYS 42 HA -0.11 0.06 0.94 -0.75 4.58 4.72 1i2vA13 CYS 42 HB2 -0.22 0.25 0.12 -0.04 2.97 3.08 1i2vA13 CYS 42 HB3 -0.38 -0.10 0.05 -0.04 2.97 2.50 1i2vA13 GLU 43 H -0.08 0.88 0.12 -0.55 8.60 8.97 1i2vA13 GLU 43 HA -0.00 0.15 0.53 -0.75 4.29 4.21 1i2vA13 GLU 43 HB2 0.01 -0.17 -0.50 -0.04 2.09 1.40 1i2vA13 GLU 43 HB3 0.02 0.00 -0.08 -0.04 1.99 1.90 1i2vA13 GLU 43 HG2 0.07 0.03 -0.12 -0.04 2.34 2.28 1i2vA13 GLU 43 HG3 0.07 0.06 -0.07 -0.04 2.34 2.36 1i2vA13 THR 44 H -0.08 0.24 -0.61 -0.55 8.28 7.29 1i2vA13 THR 44 HA -0.05 0.16 0.47 -0.75 4.39 4.22 1i2vA13 THR 44 HB -0.08 0.09 -0.04 -0.04 4.32 4.25 1i2vA13 THR 44 HG23 -0.36 -0.03 -0.14 -0.04 1.22 0.65