============================================================================= 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 21.819 3.076 -12.706 -99.200 -91.000 TRP6 9 1.020 23.908 2.505 -13.598 -99.200 -91.000 TYR 14 0.840 19.281 -1.021 -11.390 -99.200 -91.000 TYR 27 0.840 2.021 -4.743 -7.725 -99.200 -91.000 HIS 31 0.900 6.186 6.527 -5.552 -99.200 -91.000 PHE 35 1.000 15.742 15.588 -1.369 -99.200 -91.000 TRP 41 1.040 8.378 1.118 -1.093 -99.200 -91.000 TRP6 41 1.020 7.155 -0.397 0.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA15 ASP 1 HA 0.06 -0.16 0.20 -0.75 4.63 3.97 1i2vA15 ASP 1 HB2 -0.16 -0.02 -0.08 -0.04 2.71 2.40 1i2vA15 ASP 1 HB3 0.15 0.02 -0.01 -0.04 2.70 2.81 1i2vA15 LYS 2 H 0.14 0.08 0.06 -0.55 8.42 8.15 1i2vA15 LYS 2 HA 0.10 0.19 0.95 -0.75 4.32 4.81 1i2vA15 LYS 2 HB2 -0.32 -0.09 0.04 -0.04 1.87 1.46 1i2vA15 LYS 2 HB3 -0.37 0.00 0.10 -0.04 1.79 1.49 1i2vA15 LYS 2 HG2 -0.09 0.04 -0.02 -0.04 1.46 1.35 1i2vA15 LYS 2 HG3 -0.40 0.01 0.01 -0.04 1.46 1.04 1i2vA15 LYS 2 HD2 0.27 0.05 0.02 -0.04 1.69 1.99 1i2vA15 LYS 2 HD3 0.04 -0.02 0.12 -0.04 1.68 1.77 1i2vA15 LYS 2 HE2 0.10 -0.01 0.02 -0.04 2.99 3.06 1i2vA15 LYS 2 HE3 0.06 -0.02 0.03 -0.04 2.99 3.03 1i2vA15 LEU 3 H -0.25 0.19 0.11 -0.55 8.37 7.87 1i2vA15 LEU 3 HA -0.70 0.02 0.66 -0.75 4.35 3.58 1i2vA15 LEU 3 HB2 -2.55 0.01 0.09 -0.04 1.64 -0.86 1i2vA15 LEU 3 HB3 -0.67 0.03 0.05 -0.04 1.64 1.01 1i2vA15 LEU 3 HG -1.00 0.22 0.23 -0.04 1.64 1.05 1i2vA15 LEU 3 HD13 -0.83 -0.01 -0.03 -0.04 0.93 0.02 1i2vA15 LEU 3 HD23 -0.33 0.00 -0.22 -0.04 0.89 0.30 1i2vA15 ILE 4 H -0.37 0.23 0.29 -0.55 8.25 7.86 1i2vA15 ILE 4 HA -0.11 0.21 0.74 -0.75 4.18 4.27 1i2vA15 ILE 4 HB -0.09 0.04 -0.07 -0.04 1.89 1.73 1i2vA15 ILE 4 HG12 -0.12 0.00 -0.11 -0.04 1.49 1.23 1i2vA15 ILE 4 HG13 -0.10 -0.01 -0.22 -0.04 1.21 0.84 1i2vA15 ILE 4 HG23 0.04 0.02 -0.31 -0.04 0.93 0.64 1i2vA15 ILE 4 HD13 -0.03 -0.06 -0.25 -0.04 0.88 0.49 1i2vA15 GLY 5 H -0.21 0.17 0.28 -0.55 8.43 8.13 1i2vA15 GLY 5 HA2 -0.12 0.07 0.45 -0.51 4.01 3.90 1i2vA15 GLY 5 HA3 -0.11 0.20 0.44 -0.51 4.01 4.04 1i2vA15 SER 6 H -0.05 0.70 0.25 -0.55 8.46 8.82 1i2vA15 SER 6 HA -0.01 0.07 0.91 -0.75 4.49 4.70 1i2vA15 SER 6 HB2 0.03 0.22 -0.01 -0.04 3.95 4.15 1i2vA15 SER 6 HB3 0.05 -0.05 0.06 -0.04 3.93 3.96 1i2vA15 CYS 7 H 0.07 0.85 -0.25 -0.55 8.50 8.62 1i2vA15 CYS 7 HA 0.08 0.06 0.67 -0.75 4.58 4.64 1i2vA15 CYS 7 HB2 0.07 0.02 -0.36 -0.04 2.97 2.66 1i2vA15 CYS 7 HB3 0.10 -0.12 -0.33 -0.04 2.97 2.57 1i2vA15 VAL 8 H 0.18 0.17 -0.33 -0.55 8.24 7.71 1i2vA15 VAL 8 HA 0.15 0.24 0.79 -0.75 4.13 4.56 1i2vA15 VAL 8 HB 0.07 -0.07 -0.02 -0.04 2.12 2.07 1i2vA15 VAL 8 HG13 0.06 0.02 -0.27 -0.04 0.97 0.73 1i2vA15 VAL 8 HG23 0.08 0.07 -0.10 -0.04 0.95 0.95 1i2vA15 TRP 9 H 0.28 0.25 -0.01 -0.55 7.97 7.93 1i2vA15 TRP 9 HA -0.27 0.05 0.47 -0.75 4.62 4.11 1i2vA15 TRP 9 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1i2vA15 TRP 9 HB3 -0.03 0.06 0.22 -0.04 3.23 3.43 1i2vA15 TRP 9 HD1 0.21 -0.05 -0.03 -0.04 7.22 7.31 1i2vA15 TRP 9 HE1 0.15 0.01 -0.01 -0.04 10.20 10.31 1i2vA15 TRP 9 HE3 -0.09 0.01 0.05 -0.04 7.59 7.52 1i2vA15 TRP 9 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.41 1i2vA15 TRP 9 HZ3 -0.06 0.01 -0.01 -0.04 7.13 7.03 1i2vA15 TRP 9 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 1i2vA15 GLY 10 H -0.41 0.53 0.10 -0.55 8.43 8.11 1i2vA15 GLY 10 HA2 -0.32 0.01 0.28 -0.51 4.01 3.47 1i2vA15 GLY 10 HA3 -0.07 0.16 0.74 -0.51 4.01 4.33 1i2vA15 ALA 11 H -0.24 0.21 0.25 -0.55 8.40 8.07 1i2vA15 ALA 11 HA -0.04 0.12 0.54 -0.75 4.34 4.20 1i2vA15 ALA 11 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1i2vA15 VAL 12 H -0.01 0.13 0.15 -0.55 8.24 7.96 1i2vA15 VAL 12 HA -0.01 0.13 0.58 -0.75 4.13 4.07 1i2vA15 VAL 12 HB -0.01 0.04 0.02 -0.04 2.12 2.13 1i2vA15 VAL 12 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 1i2vA15 VAL 12 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 1i2vA15 ASN 13 H -0.01 0.18 0.19 -0.55 8.53 8.34 1i2vA15 ASN 13 HA -0.03 0.12 0.36 -0.75 4.76 4.45 1i2vA15 ASN 13 HB2 -0.05 -0.11 0.30 -0.04 2.88 2.98 1i2vA15 ASN 13 HB3 -0.04 0.08 0.13 -0.04 2.79 2.92 1i2vA15 ASN 13 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.93 1i2vA15 ASN 13 HD22 -0.02 0.03 -0.15 -0.04 7.74 7.56 1i2vA15 TYR 14 H 0.08 -0.02 -0.73 -0.55 8.29 7.06 1i2vA15 TYR 14 HA -0.07 -0.05 0.30 -0.75 4.56 3.99 1i2vA15 TYR 14 HB2 -0.13 0.22 0.10 -0.04 3.06 3.20 1i2vA15 TYR 14 HB3 -0.13 -0.02 0.06 -0.04 2.98 2.84 1i2vA15 TYR 14 HD2 -0.15 0.04 -0.07 -0.04 7.15 6.92 1i2vA15 TYR 14 HE2 -0.17 -0.02 -0.19 -0.04 6.85 6.43 1i2vA15 THR 15 H -0.26 0.15 0.16 -0.55 8.28 7.79 1i2vA15 THR 15 HA -0.27 0.22 0.67 -0.75 4.39 4.26 1i2vA15 THR 15 HB -0.15 -0.04 0.20 -0.04 4.32 4.29 1i2vA15 THR 15 HG23 -0.11 -0.07 -0.31 -0.04 1.22 0.70 1i2vA15 SER 16 H -0.37 0.12 0.01 -0.55 8.46 7.66 1i2vA15 SER 16 HA -0.05 0.02 0.31 -0.75 4.49 4.02 1i2vA15 SER 16 HB2 -0.78 0.04 -0.24 -0.04 3.95 2.93 1i2vA15 SER 16 HB3 -0.19 0.07 0.17 -0.04 3.93 3.94 1i2vA15 ASP 17 H -0.18 0.34 -1.07 -0.55 8.40 6.95 1i2vA15 ASP 17 HA -0.01 0.20 0.68 -0.75 4.63 4.75 1i2vA15 ASP 17 HB2 -0.02 -0.09 0.11 -0.04 2.71 2.67 1i2vA15 ASP 17 HB3 -0.02 0.17 -0.11 -0.04 2.70 2.70 1i2vA15 CYS 18 H -0.02 0.24 -0.20 -0.55 8.50 7.98 1i2vA15 CYS 18 HA -0.04 0.08 0.21 -0.75 4.58 4.08 1i2vA15 CYS 18 HB2 0.01 -0.02 -0.08 -0.04 2.97 2.85 1i2vA15 CYS 18 HB3 0.03 0.07 -0.16 -0.04 2.97 2.87 1i2vA15 ASN 19 H 0.02 0.15 -0.26 -0.55 8.53 7.89 1i2vA15 ASN 19 HA 0.03 -0.10 0.33 -0.75 4.76 4.26 1i2vA15 ASN 19 HB2 0.03 0.07 0.05 -0.04 2.88 3.00 1i2vA15 ASN 19 HB3 0.01 0.02 -0.08 -0.04 2.79 2.71 1i2vA15 ASN 19 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 1i2vA15 ASN 19 HD22 0.04 0.08 0.04 -0.04 7.74 7.86 1i2vA15 GLY 20 H -0.01 -0.03 -0.69 -0.55 8.43 7.15 1i2vA15 GLY 20 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 1i2vA15 GLY 20 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1i2vA15 GLU 21 H -0.06 0.58 0.08 -0.55 8.60 8.66 1i2vA15 GLU 21 HA -0.08 0.05 0.32 -0.75 4.29 3.83 1i2vA15 GLU 21 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 1i2vA15 GLU 21 HB3 -0.07 -0.01 -0.02 -0.04 1.99 1.85 1i2vA15 GLU 21 HG2 -0.10 -0.03 -0.20 -0.04 2.34 1.97 1i2vA15 GLU 21 HG3 -0.09 0.02 -0.28 -0.04 2.34 1.95 1i2vA15 CYS 22 H -0.03 0.46 -0.69 -0.55 8.50 7.69 1i2vA15 CYS 22 HA -0.01 0.06 0.42 -0.75 4.58 4.30 1i2vA15 CYS 22 HB2 0.03 0.05 0.02 -0.04 2.97 3.02 1i2vA15 CYS 22 HB3 0.09 0.06 -0.34 -0.04 2.97 2.73 1i2vA15 LEU 23 H -0.02 0.53 -0.05 -0.55 8.37 8.29 1i2vA15 LEU 23 HA -0.00 0.11 0.46 -0.75 4.35 4.16 1i2vA15 LEU 23 HB2 -0.02 0.10 0.35 -0.04 1.64 2.03 1i2vA15 LEU 23 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.52 1i2vA15 LEU 23 HG 0.01 0.05 0.08 -0.04 1.64 1.74 1i2vA15 LEU 23 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.78 1i2vA15 LEU 23 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 1i2vA15 LEU 24 H -0.07 0.57 -0.35 -0.55 8.37 7.98 1i2vA15 LEU 24 HA -0.07 0.03 0.40 -0.75 4.35 3.97 1i2vA15 LEU 24 HB2 -0.08 0.03 0.07 -0.04 1.64 1.62 1i2vA15 LEU 24 HB3 -0.10 0.04 -0.05 -0.04 1.64 1.49 1i2vA15 LEU 24 HG -0.05 -0.03 -0.06 -0.04 1.64 1.46 1i2vA15 LEU 24 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1i2vA15 LEU 24 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.82 1i2vA15 ARG 25 H -0.19 0.24 -0.54 -0.55 8.46 7.41 1i2vA15 ARG 25 HA -0.28 0.13 0.73 -0.75 4.34 4.16 1i2vA15 ARG 25 HB2 -0.67 0.07 0.16 -0.04 1.90 1.42 1i2vA15 ARG 25 HB3 -1.74 -0.06 0.12 -0.04 1.80 0.09 1i2vA15 ARG 25 HG2 -0.43 -0.02 0.05 -0.04 1.67 1.23 1i2vA15 ARG 25 HG3 -0.31 -0.00 0.05 -0.04 1.67 1.36 1i2vA15 ARG 25 HD2 -0.18 -0.07 -0.23 -0.04 3.22 2.70 1i2vA15 ARG 25 HD3 -0.24 0.37 0.11 -0.04 3.22 3.43 1i2vA15 GLY 26 H -0.11 0.30 -0.60 -0.55 8.43 7.46 1i2vA15 GLY 26 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1i2vA15 GLY 26 HA3 -0.00 -0.01 0.41 -0.51 4.01 3.90 1i2vA15 TYR 27 H -0.01 0.49 -0.28 -0.55 8.29 7.95 1i2vA15 TYR 27 HA 0.01 0.11 0.49 -0.75 4.56 4.41 1i2vA15 TYR 27 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 1i2vA15 TYR 27 HB3 0.01 -0.16 0.03 -0.04 2.98 2.81 1i2vA15 TYR 27 HD2 -0.01 0.00 -0.20 -0.04 7.15 6.90 1i2vA15 TYR 27 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.80 1i2vA15 LYS 28 H 0.09 0.07 -0.01 -0.55 8.42 8.01 1i2vA15 LYS 28 HA 0.06 0.14 0.57 -0.75 4.32 4.34 1i2vA15 LYS 28 HB2 0.04 0.02 -0.04 -0.04 1.87 1.84 1i2vA15 LYS 28 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 1i2vA15 LYS 28 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1i2vA15 LYS 28 HG3 0.05 0.01 -0.08 -0.04 1.46 1.40 1i2vA15 LYS 28 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1i2vA15 LYS 28 HD3 -0.01 -0.14 -0.26 -0.04 1.68 1.23 1i2vA15 LYS 28 HE2 0.00 0.24 0.18 -0.04 2.99 3.38 1i2vA15 LYS 28 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1i2vA15 GLY 29 H 0.05 0.15 0.12 -0.55 8.43 8.20 1i2vA15 GLY 29 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 1i2vA15 GLY 29 HA3 0.06 0.04 0.38 -0.51 4.01 3.97 1i2vA15 GLY 30 H 0.05 -0.01 0.05 -0.55 8.43 7.98 1i2vA15 GLY 30 HA2 -0.02 0.05 0.55 -0.51 4.01 4.08 1i2vA15 GLY 30 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 1i2vA15 HIS 31 H -0.24 0.81 0.33 -0.55 8.41 8.77 1i2vA15 HIS 31 HA 0.05 -0.04 0.47 -0.75 4.63 4.36 1i2vA15 HIS 31 HB2 0.05 -0.03 0.11 -0.04 3.26 3.34 1i2vA15 HIS 31 HB3 0.05 0.15 -0.16 -0.04 3.20 3.19 1i2vA15 HIS 31 HD2 0.08 0.26 -0.58 -0.04 6.97 6.69 1i2vA15 HIS 31 HE1 0.03 -0.01 -0.14 -0.04 7.75 7.59 1i2vA15 CYS 32 H 0.20 0.15 0.13 -0.55 8.50 8.43 1i2vA15 CYS 32 HA 0.16 0.09 0.74 -0.75 4.58 4.82 1i2vA15 CYS 32 HB2 0.10 0.07 0.05 -0.04 2.97 3.16 1i2vA15 CYS 32 HB3 0.11 -0.09 0.02 -0.04 2.97 2.97 1i2vA15 GLY 33 H 0.22 0.43 0.28 -0.55 8.43 8.81 1i2vA15 GLY 33 HA2 0.18 0.10 0.35 -0.51 4.01 4.12 1i2vA15 GLY 33 HA3 0.15 -0.11 0.36 -0.51 4.01 3.89 1i2vA15 SER 34 H 0.10 -0.15 -0.17 -0.55 8.46 7.69 1i2vA15 SER 34 HA 0.04 0.22 0.49 -0.75 4.49 4.48 1i2vA15 SER 34 HB2 0.04 0.21 -0.18 -0.04 3.95 3.98 1i2vA15 SER 34 HB3 0.09 -0.15 0.03 -0.04 3.93 3.86 1i2vA15 PHE 35 H 0.17 0.18 0.03 -0.55 8.34 8.17 1i2vA15 PHE 35 HA 0.02 0.23 0.84 -0.75 4.62 4.96 1i2vA15 PHE 35 HB2 0.01 0.00 -0.05 -0.04 3.15 3.07 1i2vA15 PHE 35 HB3 0.01 0.03 0.15 -0.04 3.06 3.21 1i2vA15 PHE 35 HD2 0.01 -0.00 0.05 -0.04 7.28 7.30 1i2vA15 PHE 35 HE2 0.01 0.01 0.02 -0.04 7.38 7.37 1i2vA15 PHE 35 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 1i2vA15 ALA 36 H 0.08 -0.02 -0.29 -0.55 8.40 7.62 1i2vA15 ALA 36 HA 0.09 0.19 0.41 -0.75 4.34 4.28 1i2vA15 ALA 36 HB3 0.11 0.05 -0.00 -0.04 1.41 1.53 1i2vA15 ASN 37 H 0.03 0.19 -0.02 -0.55 8.53 8.17 1i2vA15 ASN 37 HA 0.09 -0.14 0.36 -0.75 4.76 4.31 1i2vA15 ASN 37 HB2 0.08 0.26 0.16 -0.04 2.88 3.35 1i2vA15 ASN 37 HB3 0.04 -0.02 0.11 -0.04 2.79 2.88 1i2vA15 ASN 37 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1i2vA15 ASN 37 HD22 0.07 0.07 0.17 -0.04 7.74 8.00 1i2vA15 VAL 38 H 0.11 -0.10 0.38 -0.55 8.24 8.07 1i2vA15 VAL 38 HA 0.08 0.15 0.66 -0.75 4.13 4.28 1i2vA15 VAL 38 HB 0.08 -0.04 0.02 -0.04 2.12 2.14 1i2vA15 VAL 38 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1i2vA15 VAL 38 HG23 0.11 0.05 0.12 -0.04 0.95 1.18 1i2vA15 ASN 39 H 0.15 0.13 0.30 -0.55 8.53 8.56 1i2vA15 ASN 39 HA 0.05 0.12 1.06 -0.75 4.76 5.23 1i2vA15 ASN 39 HB2 0.35 -0.03 0.10 -0.04 2.88 3.26 1i2vA15 ASN 39 HB3 0.11 0.14 0.01 -0.04 2.79 3.01 1i2vA15 ASN 39 HD21 0.01 0.05 -0.02 -0.04 7.03 7.02 1i2vA15 ASN 39 HD22 0.06 0.01 -0.05 -0.04 7.74 7.72 1i2vA15 CYS 40 H -0.05 0.65 0.30 -0.55 8.50 8.85 1i2vA15 CYS 40 HA 0.14 0.15 0.98 -0.75 4.58 5.09 1i2vA15 CYS 40 HB2 0.03 -0.11 -0.19 -0.04 2.97 2.66 1i2vA15 CYS 40 HB3 -0.04 0.06 -0.20 -0.04 2.97 2.75 1i2vA15 TRP 41 H 0.11 0.70 0.37 -0.55 7.97 8.60 1i2vA15 TRP 41 HA -0.05 0.07 0.88 -0.75 4.62 4.76 1i2vA15 TRP 41 HB2 -0.17 0.05 -0.04 -0.04 3.23 3.02 1i2vA15 TRP 41 HB3 -0.09 0.03 -0.04 -0.04 3.23 3.09 1i2vA15 TRP 41 HD1 -0.00 -0.01 -0.43 -0.04 7.22 6.74 1i2vA15 TRP 41 HE1 0.02 -0.05 -0.13 -0.04 10.20 9.99 1i2vA15 TRP 41 HE3 -0.04 -0.08 -0.45 -0.04 7.59 6.99 1i2vA15 TRP 41 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 1i2vA15 TRP 41 HZ3 -0.02 0.29 -0.22 -0.04 7.13 7.15 1i2vA15 TRP 41 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1i2vA15 CYS 42 H 0.17 0.53 0.18 -0.55 8.50 8.82 1i2vA15 CYS 42 HA 0.01 0.06 0.84 -0.75 4.58 4.73 1i2vA15 CYS 42 HB2 0.01 0.07 0.17 -0.04 2.97 3.18 1i2vA15 CYS 42 HB3 0.08 -0.02 0.08 -0.04 2.97 3.07 1i2vA15 GLU 43 H 0.04 0.51 -0.11 -0.55 8.60 8.49 1i2vA15 GLU 43 HA 0.07 0.16 0.76 -0.75 4.29 4.54 1i2vA15 GLU 43 HB2 0.08 0.05 -0.19 -0.04 2.09 1.98 1i2vA15 GLU 43 HB3 0.08 -0.02 0.08 -0.04 1.99 2.09 1i2vA15 GLU 43 HG2 0.27 -0.01 -0.20 -0.04 2.34 2.36 1i2vA15 GLU 43 HG3 0.17 0.04 -0.07 -0.04 2.34 2.44 1i2vA15 THR 44 H -0.00 0.26 -0.57 -0.55 8.28 7.42 1i2vA15 THR 44 HA -0.05 0.18 0.46 -0.75 4.39 4.22 1i2vA15 THR 44 HB -0.14 0.09 0.00 -0.04 4.32 4.23 1i2vA15 THR 44 HG23 -0.37 -0.01 -0.10 -0.04 1.22 0.69