============================================================================= 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 23.054 3.217 -10.835 -99.200 -91.000 TRP6 9 1.020 24.056 1.114 -11.178 -99.200 -91.000 TYR 14 0.840 20.268 0.013 -9.487 -99.200 -91.000 TYR 27 0.840 2.057 -4.504 -8.574 -99.200 -91.000 HIS 31 0.900 5.869 6.837 -5.852 -99.200 -91.000 PHE 35 1.000 11.916 16.191 -2.019 -99.200 -91.000 TRP 41 1.040 8.810 1.870 -1.134 -99.200 -91.000 TRP6 41 1.020 7.871 0.473 0.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA17 ASP 1 HA -0.02 -0.16 0.12 -0.75 4.63 3.82 1i2vA17 ASP 1 HB2 0.21 -0.04 -0.11 -0.04 2.71 2.73 1i2vA17 ASP 1 HB3 0.07 0.14 -0.09 -0.04 2.70 2.78 1i2vA17 LYS 2 H -0.09 0.01 0.00 -0.55 8.42 7.78 1i2vA17 LYS 2 HA -0.06 0.17 0.79 -0.75 4.32 4.46 1i2vA17 LYS 2 HB2 -0.49 -0.06 0.09 -0.04 1.87 1.37 1i2vA17 LYS 2 HB3 -0.68 -0.03 0.16 -0.04 1.79 1.20 1i2vA17 LYS 2 HG2 -0.17 0.00 0.03 -0.04 1.46 1.28 1i2vA17 LYS 2 HG3 -0.62 0.01 0.02 -0.04 1.46 0.83 1i2vA17 LYS 2 HD2 0.05 0.03 -0.07 -0.04 1.69 1.66 1i2vA17 LYS 2 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.59 1i2vA17 LYS 2 HE2 0.19 -0.01 0.01 -0.04 2.99 3.14 1i2vA17 LYS 2 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 1i2vA17 LEU 3 H -0.05 0.22 0.17 -0.55 8.37 8.17 1i2vA17 LEU 3 HA -0.34 -0.01 0.54 -0.75 4.35 3.79 1i2vA17 LEU 3 HB2 -0.74 0.05 0.15 -0.04 1.64 1.06 1i2vA17 LEU 3 HB3 -0.34 0.02 0.04 -0.04 1.64 1.32 1i2vA17 LEU 3 HG -1.12 0.27 0.34 -0.04 1.64 1.10 1i2vA17 LEU 3 HD13 -1.62 -0.01 0.05 -0.04 0.93 -0.69 1i2vA17 LEU 3 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.38 1i2vA17 ILE 4 H -0.33 0.15 0.16 -0.55 8.25 7.68 1i2vA17 ILE 4 HA -0.07 0.22 0.70 -0.75 4.18 4.27 1i2vA17 ILE 4 HB -0.06 -0.00 -0.12 -0.04 1.89 1.66 1i2vA17 ILE 4 HG12 -0.09 -0.01 -0.35 -0.04 1.49 1.00 1i2vA17 ILE 4 HG13 -0.13 -0.01 -0.16 -0.04 1.21 0.87 1i2vA17 ILE 4 HG23 0.05 0.03 -0.35 -0.04 0.93 0.62 1i2vA17 ILE 4 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.57 1i2vA17 GLY 5 H -0.25 0.11 0.19 -0.55 8.43 7.93 1i2vA17 GLY 5 HA2 -0.16 0.06 0.38 -0.51 4.01 3.79 1i2vA17 GLY 5 HA3 -0.13 0.18 0.50 -0.51 4.01 4.04 1i2vA17 SER 6 H -0.10 0.73 0.26 -0.55 8.46 8.80 1i2vA17 SER 6 HA -0.06 0.04 0.96 -0.75 4.49 4.68 1i2vA17 SER 6 HB2 -0.01 0.23 -0.01 -0.04 3.95 4.12 1i2vA17 SER 6 HB3 0.05 -0.13 -0.03 -0.04 3.93 3.78 1i2vA17 CYS 7 H 0.04 0.31 -0.21 -0.55 8.50 8.09 1i2vA17 CYS 7 HA -0.03 0.20 0.58 -0.75 4.58 4.58 1i2vA17 CYS 7 HB2 0.07 -0.04 -0.14 -0.04 2.97 2.82 1i2vA17 CYS 7 HB3 0.05 0.04 0.09 -0.04 2.97 3.11 1i2vA17 VAL 8 H 0.18 0.15 -0.17 -0.55 8.24 7.85 1i2vA17 VAL 8 HA 0.13 0.19 0.84 -0.75 4.13 4.53 1i2vA17 VAL 8 HB 0.08 -0.04 -0.03 -0.04 2.12 2.08 1i2vA17 VAL 8 HG13 0.07 0.03 -0.22 -0.04 0.97 0.81 1i2vA17 VAL 8 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1i2vA17 TRP 9 H 0.21 0.22 0.02 -0.55 7.97 7.87 1i2vA17 TRP 9 HA -0.93 0.09 0.49 -0.75 4.62 3.52 1i2vA17 TRP 9 HB2 -0.03 -0.00 0.14 -0.04 3.23 3.29 1i2vA17 TRP 9 HB3 -0.11 0.04 0.23 -0.04 3.23 3.34 1i2vA17 TRP 9 HD1 0.06 0.00 0.01 -0.04 7.22 7.25 1i2vA17 TRP 9 HE1 0.10 -0.00 -0.02 -0.04 10.20 10.24 1i2vA17 TRP 9 HE3 -0.46 0.05 -0.27 -0.04 7.59 6.87 1i2vA17 TRP 9 HZ2 0.08 -0.00 -0.03 -0.04 7.44 7.44 1i2vA17 TRP 9 HZ3 -0.20 -0.00 -0.05 -0.04 7.13 6.83 1i2vA17 TRP 9 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 1i2vA17 GLY 10 H -0.14 0.52 0.19 -0.55 8.43 8.45 1i2vA17 GLY 10 HA2 0.09 0.01 0.28 -0.51 4.01 3.88 1i2vA17 GLY 10 HA3 0.06 0.13 0.64 -0.51 4.01 4.34 1i2vA17 ALA 11 H -0.03 0.22 0.29 -0.55 8.40 8.33 1i2vA17 ALA 11 HA 0.03 0.11 0.54 -0.75 4.34 4.26 1i2vA17 ALA 11 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 1i2vA17 VAL 12 H 0.02 0.13 0.16 -0.55 8.24 8.01 1i2vA17 VAL 12 HA 0.03 0.13 0.59 -0.75 4.13 4.12 1i2vA17 VAL 12 HB 0.00 0.04 0.02 -0.04 2.12 2.14 1i2vA17 VAL 12 HG13 0.00 0.01 0.11 -0.04 0.97 1.05 1i2vA17 VAL 12 HG23 0.01 0.02 0.06 -0.04 0.95 1.01 1i2vA17 ASN 13 H 0.00 0.17 0.19 -0.55 8.53 8.34 1i2vA17 ASN 13 HA -0.04 0.10 0.34 -0.75 4.76 4.41 1i2vA17 ASN 13 HB2 -0.05 0.04 -0.01 -0.04 2.88 2.83 1i2vA17 ASN 13 HB3 -0.07 0.06 0.23 -0.04 2.79 2.98 1i2vA17 ASN 13 HD21 -0.03 0.02 -0.15 -0.04 7.03 6.82 1i2vA17 ASN 13 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 1i2vA17 TYR 14 H 0.06 -0.02 -0.66 -0.55 8.29 7.13 1i2vA17 TYR 14 HA -0.13 -0.06 0.30 -0.75 4.56 3.91 1i2vA17 TYR 14 HB2 -0.13 0.15 0.10 -0.04 3.06 3.14 1i2vA17 TYR 14 HB3 -0.18 -0.06 0.08 -0.04 2.98 2.78 1i2vA17 TYR 14 HD2 -0.37 -0.09 -0.13 -0.04 7.15 6.51 1i2vA17 TYR 14 HE2 -0.92 -0.09 -0.26 -0.04 6.85 5.54 1i2vA17 THR 15 H -0.50 0.22 0.15 -0.55 8.28 7.60 1i2vA17 THR 15 HA -0.48 0.18 0.78 -0.75 4.39 4.11 1i2vA17 THR 15 HB -0.23 0.38 0.08 -0.04 4.32 4.51 1i2vA17 THR 15 HG23 -0.17 -0.04 -0.23 -0.04 1.22 0.74 1i2vA17 SER 16 H -0.32 0.01 0.04 -0.55 8.46 7.64 1i2vA17 SER 16 HA -0.30 0.20 0.71 -0.75 4.49 4.34 1i2vA17 SER 16 HB2 -0.37 0.11 -0.15 -0.04 3.95 3.50 1i2vA17 SER 16 HB3 -0.22 -0.04 0.01 -0.04 3.93 3.64 1i2vA17 ASP 17 H -0.15 0.13 0.07 -0.55 8.40 7.90 1i2vA17 ASP 17 HA -0.05 0.26 0.78 -0.75 4.63 4.87 1i2vA17 ASP 17 HB2 -0.04 0.03 0.13 -0.04 2.71 2.80 1i2vA17 ASP 17 HB3 -0.05 0.10 0.03 -0.04 2.70 2.75 1i2vA17 CYS 18 H -0.06 0.42 -0.39 -0.55 8.50 7.93 1i2vA17 CYS 18 HA -0.05 0.07 0.20 -0.75 4.58 4.03 1i2vA17 CYS 18 HB2 -0.02 0.07 -0.07 -0.04 2.97 2.91 1i2vA17 CYS 18 HB3 0.03 -0.01 -0.08 -0.04 2.97 2.86 1i2vA17 ASN 19 H 0.02 0.22 -0.13 -0.55 8.53 8.09 1i2vA17 ASN 19 HA 0.03 -0.04 0.31 -0.75 4.76 4.31 1i2vA17 ASN 19 HB2 0.03 0.09 0.18 -0.04 2.88 3.14 1i2vA17 ASN 19 HB3 0.01 0.04 -0.06 -0.04 2.79 2.74 1i2vA17 ASN 19 HD21 0.04 0.08 0.21 -0.04 7.03 7.32 1i2vA17 ASN 19 HD22 0.05 0.33 0.22 -0.04 7.74 8.29 1i2vA17 GLY 20 H -0.02 -0.04 -1.16 -0.55 8.43 6.67 1i2vA17 GLY 20 HA2 -0.02 0.09 0.47 -0.51 4.01 4.03 1i2vA17 GLY 20 HA3 -0.03 0.01 0.32 -0.51 4.01 3.80 1i2vA17 GLU 21 H -0.05 0.67 0.21 -0.55 8.60 8.89 1i2vA17 GLU 21 HA -0.06 0.04 0.37 -0.75 4.29 3.89 1i2vA17 GLU 21 HB2 -0.08 -0.09 0.06 -0.04 2.09 1.95 1i2vA17 GLU 21 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.88 1i2vA17 GLU 21 HG2 -0.06 0.04 -0.08 -0.04 2.34 2.20 1i2vA17 GLU 21 HG3 -0.06 0.02 0.07 -0.04 2.34 2.33 1i2vA17 CYS 22 H -0.00 0.60 -0.49 -0.55 8.50 8.05 1i2vA17 CYS 22 HA 0.14 0.11 0.43 -0.75 4.58 4.50 1i2vA17 CYS 22 HB2 0.06 -0.00 -0.18 -0.04 2.97 2.81 1i2vA17 CYS 22 HB3 0.18 0.03 -0.36 -0.04 2.97 2.77 1i2vA17 LEU 23 H -0.01 0.54 -0.13 -0.55 8.37 8.22 1i2vA17 LEU 23 HA -0.03 0.19 0.44 -0.75 4.35 4.19 1i2vA17 LEU 23 HB2 -0.02 0.06 0.33 -0.04 1.64 1.97 1i2vA17 LEU 23 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 1i2vA17 LEU 23 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 1i2vA17 LEU 23 HD13 0.00 -0.06 -0.05 -0.04 0.93 0.78 1i2vA17 LEU 23 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 1i2vA17 LEU 24 H -0.08 0.48 -0.41 -0.55 8.37 7.82 1i2vA17 LEU 24 HA -0.08 0.05 0.44 -0.75 4.35 4.00 1i2vA17 LEU 24 HB2 -0.08 0.10 0.13 -0.04 1.64 1.74 1i2vA17 LEU 24 HB3 -0.09 -0.00 -0.03 -0.04 1.64 1.48 1i2vA17 LEU 24 HG -0.05 0.02 -0.04 -0.04 1.64 1.53 1i2vA17 LEU 24 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 1i2vA17 LEU 24 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1i2vA17 ARG 25 H -0.25 0.23 -0.53 -0.55 8.46 7.36 1i2vA17 ARG 25 HA -0.30 0.11 0.67 -0.75 4.34 4.06 1i2vA17 ARG 25 HB2 -0.81 0.09 0.18 -0.04 1.90 1.31 1i2vA17 ARG 25 HB3 -1.65 -0.06 0.12 -0.04 1.80 0.17 1i2vA17 ARG 25 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.60 1i2vA17 ARG 25 HG3 -0.17 -0.01 0.03 -0.04 1.67 1.48 1i2vA17 ARG 25 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 1i2vA17 ARG 25 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.08 1i2vA17 GLY 26 H -0.25 0.31 -0.73 -0.55 8.43 7.22 1i2vA17 GLY 26 HA2 -0.09 0.07 0.25 -0.51 4.01 3.73 1i2vA17 GLY 26 HA3 -0.13 0.04 0.50 -0.51 4.01 3.91 1i2vA17 TYR 27 H -0.33 0.38 -0.18 -0.55 8.29 7.62 1i2vA17 TYR 27 HA -0.01 0.05 0.52 -0.75 4.56 4.37 1i2vA17 TYR 27 HB2 -0.02 -0.03 -0.18 -0.04 3.06 2.79 1i2vA17 TYR 27 HB3 -0.01 -0.12 -0.04 -0.04 2.98 2.77 1i2vA17 TYR 27 HD2 -0.02 -0.05 -0.10 -0.04 7.15 6.95 1i2vA17 TYR 27 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 1i2vA17 LYS 28 H 0.13 0.11 0.14 -0.55 8.42 8.25 1i2vA17 LYS 28 HA 0.05 0.06 0.37 -0.75 4.32 4.04 1i2vA17 LYS 28 HB2 0.03 0.02 0.00 -0.04 1.87 1.89 1i2vA17 LYS 28 HB3 0.04 0.01 0.15 -0.04 1.79 1.94 1i2vA17 LYS 28 HG2 0.05 -0.27 0.04 -0.04 1.46 1.24 1i2vA17 LYS 28 HG3 0.02 0.26 0.22 -0.04 1.46 1.92 1i2vA17 LYS 28 HD2 0.06 0.03 0.16 -0.04 1.69 1.90 1i2vA17 LYS 28 HD3 0.02 -0.11 0.11 -0.04 1.68 1.66 1i2vA17 LYS 28 HE2 0.01 0.12 0.12 -0.04 2.99 3.19 1i2vA17 LYS 28 HE3 0.02 -0.04 0.08 -0.04 2.99 3.01 1i2vA17 GLY 29 H 0.07 0.11 -0.22 -0.55 8.43 7.83 1i2vA17 GLY 29 HA2 0.05 0.15 0.41 -0.51 4.01 4.10 1i2vA17 GLY 29 HA3 0.04 0.06 0.29 -0.51 4.01 3.88 1i2vA17 GLY 30 H 0.04 0.26 0.19 -0.55 8.43 8.37 1i2vA17 GLY 30 HA2 -0.06 0.05 0.66 -0.51 4.01 4.14 1i2vA17 GLY 30 HA3 0.02 0.00 0.13 -0.51 4.01 3.66 1i2vA17 HIS 31 H -0.09 0.87 0.30 -0.55 8.41 8.94 1i2vA17 HIS 31 HA 0.04 -0.02 0.71 -0.75 4.63 4.61 1i2vA17 HIS 31 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 1i2vA17 HIS 31 HB3 0.04 0.01 -0.27 -0.04 3.20 2.93 1i2vA17 HIS 31 HD2 0.11 -0.04 -0.66 -0.04 6.97 6.34 1i2vA17 HIS 31 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 1i2vA17 CYS 32 H 0.16 0.11 0.15 -0.55 8.50 8.37 1i2vA17 CYS 32 HA 0.20 -0.01 0.82 -0.75 4.58 4.83 1i2vA17 CYS 32 HB2 0.07 0.00 0.10 -0.04 2.97 3.10 1i2vA17 CYS 32 HB3 0.09 0.03 0.01 -0.04 2.97 3.05 1i2vA17 GLY 33 H 0.30 0.61 0.32 -0.55 8.43 9.11 1i2vA17 GLY 33 HA2 0.23 0.04 0.25 -0.51 4.01 4.02 1i2vA17 GLY 33 HA3 0.13 -0.23 0.39 -0.51 4.01 3.79 1i2vA17 SER 34 H 0.04 -0.19 0.11 -0.55 8.46 7.88 1i2vA17 SER 34 HA -0.15 0.21 0.59 -0.75 4.49 4.39 1i2vA17 SER 34 HB2 -0.04 0.08 -0.25 -0.04 3.95 3.70 1i2vA17 SER 34 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.81 1i2vA17 PHE 35 H 0.09 0.01 -0.05 -0.55 8.34 7.84 1i2vA17 PHE 35 HA -0.01 0.05 0.44 -0.75 4.62 4.34 1i2vA17 PHE 35 HB2 -0.04 0.18 -0.28 -0.04 3.15 2.97 1i2vA17 PHE 35 HB3 -0.02 0.00 0.10 -0.04 3.06 3.10 1i2vA17 PHE 35 HD2 -0.02 0.05 -0.00 -0.04 7.28 7.27 1i2vA17 PHE 35 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 1i2vA17 PHE 35 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 1i2vA17 ALA 36 H -0.12 0.09 0.10 -0.55 8.40 7.93 1i2vA17 ALA 36 HA -0.04 0.06 0.36 -0.75 4.34 3.97 1i2vA17 ALA 36 HB3 0.07 0.07 0.24 -0.04 1.41 1.75 1i2vA17 ASN 37 H 0.02 -0.06 0.07 -0.55 8.53 8.01 1i2vA17 ASN 37 HA 0.07 0.34 0.82 -0.75 4.76 5.23 1i2vA17 ASN 37 HB2 0.07 -0.14 0.05 -0.04 2.88 2.82 1i2vA17 ASN 37 HB3 0.11 0.01 0.18 -0.04 2.79 3.05 1i2vA17 ASN 37 HD21 0.06 0.10 -0.02 -0.04 7.03 7.13 1i2vA17 ASN 37 HD22 0.13 0.08 -0.02 -0.04 7.74 7.88 1i2vA17 VAL 38 H 0.13 0.05 0.14 -0.55 8.24 8.01 1i2vA17 VAL 38 HA 0.08 0.17 0.36 -0.75 4.13 3.99 1i2vA17 VAL 38 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 1i2vA17 VAL 38 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1i2vA17 VAL 38 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.84 1i2vA17 ASN 39 H 0.16 0.11 0.24 -0.55 8.53 8.49 1i2vA17 ASN 39 HA 0.04 -0.12 0.73 -0.75 4.76 4.66 1i2vA17 ASN 39 HB2 0.31 -0.07 -0.08 -0.04 2.88 3.00 1i2vA17 ASN 39 HB3 0.07 0.16 0.06 -0.04 2.79 3.04 1i2vA17 ASN 39 HD21 -0.12 -0.02 0.00 -0.04 7.03 6.85 1i2vA17 ASN 39 HD22 -0.33 0.04 0.08 -0.04 7.74 7.49 1i2vA17 CYS 40 H -0.18 0.72 0.34 -0.55 8.50 8.83 1i2vA17 CYS 40 HA 0.14 0.06 0.97 -0.75 4.58 5.00 1i2vA17 CYS 40 HB2 -0.10 0.07 -0.45 -0.04 2.97 2.45 1i2vA17 CYS 40 HB3 -0.11 -0.07 -0.21 -0.04 2.97 2.54 1i2vA17 TRP 41 H 0.23 0.74 0.34 -0.55 7.97 8.73 1i2vA17 TRP 41 HA -0.05 -0.00 0.67 -0.75 4.62 4.49 1i2vA17 TRP 41 HB2 -0.04 0.12 -0.06 -0.04 3.23 3.20 1i2vA17 TRP 41 HB3 -0.07 0.03 -0.06 -0.04 3.23 3.08 1i2vA17 TRP 41 HD1 0.05 -0.13 -0.43 -0.04 7.22 6.66 1i2vA17 TRP 41 HE1 0.02 -0.12 -0.14 -0.04 10.20 9.93 1i2vA17 TRP 41 HE3 -0.04 0.01 -0.20 -0.04 7.59 7.32 1i2vA17 TRP 41 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.34 1i2vA17 TRP 41 HZ3 -0.02 0.11 0.00 -0.04 7.13 7.18 1i2vA17 TRP 41 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1i2vA17 CYS 42 H 0.09 0.27 -0.09 -0.55 8.50 8.22 1i2vA17 CYS 42 HA -0.03 -0.03 0.80 -0.75 4.58 4.57 1i2vA17 CYS 42 HB2 -0.19 -0.17 0.25 -0.04 2.97 2.81 1i2vA17 CYS 42 HB3 -0.10 -0.02 0.20 -0.04 2.97 3.01 1i2vA17 GLU 43 H -0.06 0.69 0.21 -0.55 8.60 8.90 1i2vA17 GLU 43 HA -0.10 0.14 0.68 -0.75 4.29 4.25 1i2vA17 GLU 43 HB2 -0.29 -0.02 -0.50 -0.04 2.09 1.23 1i2vA17 GLU 43 HB3 -0.04 -0.03 -0.19 -0.04 1.99 1.69 1i2vA17 GLU 43 HG2 0.03 0.00 -0.05 -0.04 2.34 2.29 1i2vA17 GLU 43 HG3 0.03 0.04 -0.04 -0.04 2.34 2.33 1i2vA17 THR 44 H -0.07 0.13 -0.09 -0.55 8.28 7.71 1i2vA17 THR 44 HA -0.02 0.12 0.45 -0.75 4.39 4.19 1i2vA17 THR 44 HB -0.05 0.07 0.07 -0.04 4.32 4.38 1i2vA17 THR 44 HG23 -0.20 -0.02 0.01 -0.04 1.22 0.97