============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -20.944 -2.948 -10.198 -99.200 -91.000 TYR 3 0.840 -16.723 4.860 -9.076 -99.200 -91.000 HIS 8 0.900 -17.916 -4.565 -8.105 -99.200 -91.000 HIS 12 0.900 -17.938 -6.795 -2.345 -99.200 -91.000 TRP 18 1.040 -5.444 -2.920 -8.555 -99.200 -91.000 TRP6 18 1.020 -5.890 -0.940 -7.318 -99.200 -91.000 TRP 33 1.040 11.496 4.473 6.354 -99.200 -91.000 TRP6 33 1.020 9.882 3.622 7.797 -99.200 -91.000 TRP 41 1.040 20.065 -0.402 1.407 -99.200 -91.000 TRP6 41 1.020 18.413 -2.136 1.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A8 LYS 1 HA -0.12 -0.11 0.22 -0.75 4.32 3.56 1og7A8 LYS 1 HB2 -0.26 -0.00 0.03 -0.04 1.87 1.60 1og7A8 LYS 1 HB3 -0.77 -0.05 0.01 -0.04 1.79 0.94 1og7A8 LYS 1 HG2 -0.85 -0.07 -0.65 -0.04 1.46 -0.16 1og7A8 LYS 1 HG3 -0.25 0.03 -0.12 -0.04 1.46 1.07 1og7A8 LYS 1 HD2 -0.20 -0.01 -0.03 -0.04 1.69 1.42 1og7A8 LYS 1 HD3 -0.50 -0.04 -0.06 -0.04 1.68 1.04 1og7A8 LYS 1 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.76 1og7A8 LYS 1 HE3 -0.10 0.05 -0.02 -0.04 2.99 2.87 1og7A8 TYR 2 H 0.05 0.14 0.06 -0.55 8.29 7.98 1og7A8 TYR 2 HA 0.08 0.01 0.85 -0.75 4.56 4.74 1og7A8 TYR 2 HD2 -0.14 -0.02 -0.16 -0.04 7.15 6.79 1og7A8 TYR 2 HE2 -0.40 -0.02 -0.10 -0.04 6.85 6.28 1og7A8 TYR 2 HB2 -0.05 -0.03 0.09 -0.04 3.06 3.03 1og7A8 TYR 2 HB3 -0.07 0.02 0.18 -0.04 2.98 3.07 1og7A8 TYR 3 H 0.16 0.36 0.16 -0.55 8.29 8.42 1og7A8 TYR 3 HA 0.05 0.11 0.51 -0.75 4.56 4.48 1og7A8 TYR 3 HD2 -0.02 -0.05 0.02 -0.04 7.15 7.06 1og7A8 TYR 3 HE2 0.00 -0.01 0.02 -0.04 6.85 6.83 1og7A8 TYR 3 HB2 -0.08 -0.04 0.13 -0.04 3.06 3.04 1og7A8 TYR 3 HB3 -0.04 -0.02 0.06 -0.04 2.98 2.94 1og7A8 GLY 4 H -0.09 0.26 0.04 -0.55 8.43 8.09 1og7A8 GLY 4 HA2 0.05 0.18 0.70 -0.51 4.01 4.43 1og7A8 GLY 4 HA3 0.13 0.06 0.20 -0.51 4.01 3.89 1og7A8 ASN 5 H 0.03 0.18 0.09 -0.55 8.53 8.29 1og7A8 ASN 5 HA 0.01 0.07 0.37 -0.75 4.76 4.46 1og7A8 ASN 5 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 1og7A8 ASN 5 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.69 1og7A8 ASN 5 HB2 -0.04 0.05 0.07 -0.04 2.88 2.91 1og7A8 ASN 5 HB3 -0.11 -0.04 0.05 -0.04 2.79 2.64 1og7A8 GLY 6 H -0.20 0.11 0.33 -0.55 8.43 8.12 1og7A8 GLY 6 HA2 -0.27 0.00 0.27 -0.51 4.01 3.50 1og7A8 GLY 6 HA3 -0.46 0.17 0.70 -0.51 4.01 3.92 1og7A8 VAL 7 H -0.34 0.58 0.27 -0.55 8.24 8.20 1og7A8 VAL 7 HA -0.25 0.19 0.69 -0.75 4.13 4.00 1og7A8 VAL 7 HB -0.06 -0.07 0.29 -0.04 2.12 2.24 1og7A8 VAL 7 HG13 -0.11 0.01 0.03 -0.04 0.97 0.86 1og7A8 VAL 7 HG23 -0.25 0.00 0.07 -0.04 0.95 0.73 1og7A8 HIS 8 H -0.14 0.62 0.23 -0.55 8.41 8.57 1og7A8 HIS 8 HA -0.10 0.12 0.80 -0.75 4.63 4.69 1og7A8 HIS 8 HD2 -0.35 -0.05 -0.06 -0.04 6.97 6.46 1og7A8 HIS 8 HE1 -0.51 0.14 -0.54 -0.04 7.75 6.80 1og7A8 HIS 8 HB2 -0.07 -0.07 0.04 -0.04 3.26 3.12 1og7A8 HIS 8 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.13 1og7A8 CYS 9 H 0.18 0.44 0.04 -0.55 8.50 8.61 1og7A8 CYS 9 HA 0.13 -0.15 0.66 -0.75 4.58 4.47 1og7A8 CYS 9 HB2 0.19 0.35 0.25 -0.04 2.97 3.72 1og7A8 CYS 9 HB3 0.14 0.02 0.07 -0.04 2.97 3.16 1og7A8 GLY 10 H 0.13 0.61 0.05 -0.55 8.43 8.67 1og7A8 GLY 10 HA2 0.07 -0.02 0.40 -0.51 4.01 3.96 1og7A8 GLY 10 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 1og7A8 LYS 11 H 0.10 0.07 0.05 -0.55 8.42 8.09 1og7A8 LYS 11 HA 0.07 0.14 0.66 -0.75 4.32 4.43 1og7A8 LYS 11 HB2 0.14 -0.07 0.13 -0.04 1.87 2.03 1og7A8 LYS 11 HB3 0.11 0.03 0.05 -0.04 1.79 1.94 1og7A8 LYS 11 HG2 0.05 0.05 0.03 -0.04 1.46 1.55 1og7A8 LYS 11 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1og7A8 LYS 11 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1og7A8 LYS 11 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1og7A8 LYS 11 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 1og7A8 LYS 11 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1og7A8 HIS 12 H 0.27 -0.01 0.02 -0.55 8.41 8.15 1og7A8 HIS 12 HA 0.06 0.13 0.64 -0.75 4.63 4.71 1og7A8 HIS 12 HD2 0.08 -0.04 -0.10 -0.04 6.97 6.86 1og7A8 HIS 12 HE1 0.08 0.01 0.00 -0.04 7.75 7.80 1og7A8 HIS 12 HB2 0.16 0.03 0.11 -0.04 3.26 3.52 1og7A8 HIS 12 HB3 0.10 -0.09 -0.02 -0.04 3.20 3.15 1og7A8 SER 13 H 0.09 0.11 0.06 -0.55 8.46 8.17 1og7A8 SER 13 HA 0.08 0.23 0.74 -0.75 4.49 4.79 1og7A8 SER 13 HB2 0.04 -0.06 0.22 -0.04 3.95 4.11 1og7A8 SER 13 HB3 0.05 0.03 0.18 -0.04 3.93 4.15 1og7A8 CYS 14 H 0.13 0.48 -0.37 -0.55 8.50 8.19 1og7A8 CYS 14 HA 0.09 -0.05 -0.11 -0.75 4.58 3.76 1og7A8 CYS 14 HB2 0.07 0.19 0.04 -0.04 2.97 3.22 1og7A8 CYS 14 HB3 0.03 -0.03 -0.01 -0.04 2.97 2.92 1og7A8 THR 15 H 0.09 0.62 -0.43 -0.55 8.28 8.01 1og7A8 THR 15 HA 0.10 0.04 0.41 -0.75 4.39 4.18 1og7A8 THR 15 HB -0.03 0.19 -0.03 -0.04 4.32 4.41 1og7A8 THR 15 HG23 0.07 0.02 0.02 -0.04 1.22 1.28 1og7A8 VAL 16 H -0.17 0.69 0.43 -0.55 8.24 8.64 1og7A8 VAL 16 HA -0.22 -0.02 0.08 -0.75 4.13 3.22 1og7A8 VAL 16 HB 0.19 -0.11 0.13 -0.04 2.12 2.29 1og7A8 VAL 16 HG13 -0.66 0.01 0.05 -0.04 0.97 0.33 1og7A8 VAL 16 HG23 -0.25 0.02 -0.26 -0.04 0.95 0.42 1og7A8 ASP 17 H 0.05 0.04 -0.86 -0.55 8.40 7.09 1og7A8 ASP 17 HA 0.09 0.01 0.25 -0.75 4.63 4.22 1og7A8 ASP 17 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.67 1og7A8 ASP 17 HB3 0.06 0.15 0.24 -0.04 2.70 3.11 1og7A8 TRP 18 H 0.33 0.24 -0.19 -0.55 7.97 7.80 1og7A8 TRP 18 HA -0.01 0.17 0.68 -0.75 4.62 4.71 1og7A8 TRP 18 HD1 -0.02 0.04 -0.00 -0.04 7.22 7.20 1og7A8 TRP 18 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 1og7A8 TRP 18 HE3 -0.03 0.00 -0.19 -0.04 7.59 7.33 1og7A8 TRP 18 HZ2 -0.03 0.03 -0.03 -0.04 7.44 7.38 1og7A8 TRP 18 HZ3 -0.03 0.01 -0.10 -0.04 7.13 6.97 1og7A8 TRP 18 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 1og7A8 TRP 18 HB2 -0.03 0.13 -0.24 -0.04 3.23 3.06 1og7A8 TRP 18 HB3 -0.04 0.04 -0.19 -0.04 3.23 3.00 1og7A8 GLY 19 H 0.27 0.23 0.21 -0.55 8.43 8.59 1og7A8 GLY 19 HA2 0.09 0.14 0.37 -0.51 4.01 4.09 1og7A8 GLY 19 HA3 -0.20 0.09 0.40 -0.51 4.01 3.79 1og7A8 THR 20 H -0.01 0.09 -0.21 -0.55 8.28 7.60 1og7A8 THR 20 HA -0.05 0.09 0.47 -0.75 4.39 4.13 1og7A8 THR 20 HB -0.03 0.06 -0.01 -0.04 4.32 4.30 1og7A8 THR 20 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 1og7A8 ALA 21 H -0.20 0.17 -0.41 -0.55 8.40 7.41 1og7A8 ALA 21 HA -0.15 0.06 0.49 -0.75 4.34 4.00 1og7A8 ALA 21 HB3 -0.37 0.03 0.14 -0.04 1.41 1.17 1og7A8 ILE 22 H -0.59 0.36 -0.00 -0.55 8.25 7.46 1og7A8 ILE 22 HA -0.25 0.03 0.27 -0.75 4.18 3.47 1og7A8 ILE 22 HB -0.25 0.06 0.00 -0.04 1.89 1.66 1og7A8 ILE 22 HG23 -0.20 0.00 0.03 -0.04 0.93 0.72 1og7A8 ILE 22 HD13 -1.76 -0.01 0.00 -0.04 0.88 -0.92 1og7A8 ILE 22 HG12 -0.87 0.04 0.17 -0.04 1.49 0.78 1og7A8 ILE 22 HG13 -0.83 -0.00 0.02 -0.04 1.21 0.35 1og7A8 GLY 23 H -0.17 0.50 -0.17 -0.55 8.43 8.04 1og7A8 GLY 23 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 1og7A8 GLY 23 HA3 -0.06 0.02 0.45 -0.51 4.01 3.92 1og7A8 ASN 24 H -0.08 0.51 -0.11 -0.55 8.53 8.31 1og7A8 ASN 24 HA -0.03 0.02 0.43 -0.75 4.76 4.42 1og7A8 ASN 24 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 1og7A8 ASN 24 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1og7A8 ASN 24 HB2 -0.04 0.02 0.15 -0.04 2.88 2.97 1og7A8 ASN 24 HB3 -0.06 0.11 0.24 -0.04 2.79 3.03 1og7A8 ILE 25 H -0.09 0.69 0.02 -0.55 8.25 8.32 1og7A8 ILE 25 HA -0.03 -0.00 0.41 -0.75 4.18 3.80 1og7A8 ILE 25 HB -0.11 0.04 0.09 -0.04 1.89 1.87 1og7A8 ILE 25 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1og7A8 ILE 25 HD13 -0.12 -0.03 -0.11 -0.04 0.88 0.57 1og7A8 ILE 25 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.40 1og7A8 ILE 25 HG13 -0.08 0.05 0.08 -0.04 1.21 1.21 1og7A8 GLY 26 H -0.05 0.55 -0.24 -0.55 8.43 8.14 1og7A8 GLY 26 HA2 -0.02 0.13 0.35 -0.51 4.01 3.97 1og7A8 GLY 26 HA3 -0.00 -0.02 0.42 -0.51 4.01 3.90 1og7A8 ASN 27 H 0.00 0.52 0.02 -0.55 8.53 8.53 1og7A8 ASN 27 HA 0.07 0.00 0.50 -0.75 4.76 4.59 1og7A8 ASN 27 HD21 0.11 -0.01 -0.01 -0.04 7.03 7.07 1og7A8 ASN 27 HD22 0.11 0.03 -0.04 -0.04 7.74 7.80 1og7A8 ASN 27 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 1og7A8 ASN 27 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 1og7A8 ASN 28 H 0.01 0.52 -0.30 -0.55 8.53 8.21 1og7A8 ASN 28 HA 0.02 0.03 0.59 -0.75 4.76 4.65 1og7A8 ASN 28 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1og7A8 ASN 28 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.62 1og7A8 ASN 28 HB2 0.00 0.06 0.09 -0.04 2.88 2.99 1og7A8 ASN 28 HB3 0.00 0.11 0.21 -0.04 2.79 3.07 1og7A8 ALA 29 H 0.03 0.63 0.05 -0.55 8.40 8.57 1og7A8 ALA 29 HA 0.07 0.00 0.50 -0.75 4.34 4.17 1og7A8 ALA 29 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1og7A8 ALA 30 H 0.10 0.69 0.02 -0.55 8.40 8.67 1og7A8 ALA 30 HA 0.38 0.02 0.53 -0.75 4.34 4.52 1og7A8 ALA 30 HB3 0.28 0.01 0.10 -0.04 1.41 1.75 1og7A8 ALA 31 H 0.05 0.38 -0.68 -0.55 8.40 7.60 1og7A8 ALA 31 HA -0.14 0.00 0.87 -0.75 4.34 4.31 1og7A8 ALA 31 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 1og7A8 ASN 32 H 0.05 0.45 0.02 -0.55 8.53 8.50 1og7A8 ASN 32 HA 0.03 -0.06 0.75 -0.75 4.76 4.73 1og7A8 ASN 32 HD21 0.30 -0.07 0.05 -0.04 7.03 7.27 1og7A8 ASN 32 HD22 0.17 0.01 0.01 -0.04 7.74 7.88 1og7A8 ASN 32 HB2 0.18 0.20 0.20 -0.04 2.88 3.43 1og7A8 ASN 32 HB3 0.44 -0.04 0.03 -0.04 2.79 3.18 1og7A8 TRP 33 H 0.06 0.38 -0.13 -0.55 7.97 7.73 1og7A8 TRP 33 HA 0.02 0.11 0.34 -0.75 4.62 4.33 1og7A8 TRP 33 HD1 0.02 0.04 -0.01 -0.04 7.22 7.23 1og7A8 TRP 33 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 1og7A8 TRP 33 HE3 0.01 -0.05 0.09 -0.04 7.59 7.59 1og7A8 TRP 33 HZ2 -0.01 -0.00 -0.04 -0.04 7.44 7.35 1og7A8 TRP 33 HZ3 -0.01 -0.01 0.03 -0.04 7.13 7.11 1og7A8 TRP 33 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.12 1og7A8 TRP 33 HB2 0.04 -0.00 0.01 -0.04 3.23 3.24 1og7A8 TRP 33 HB3 0.02 -0.02 0.10 -0.04 3.23 3.30 1og7A8 ALA 34 H -0.70 0.42 -0.21 -0.55 8.40 7.36 1og7A8 ALA 34 HA -1.44 0.08 0.42 -0.75 4.34 2.65 1og7A8 ALA 34 HB3 -0.22 0.00 0.16 -0.04 1.41 1.31 1og7A8 THR 35 H -0.40 0.22 -0.39 -0.55 8.28 7.17 1og7A8 THR 35 HA -0.26 0.15 0.81 -0.75 4.39 4.33 1og7A8 THR 35 HB -0.16 0.07 0.17 -0.04 4.32 4.35 1og7A8 THR 35 HG23 -0.13 -0.01 -0.08 -0.04 1.22 0.96 1og7A8 GLY 36 H -0.23 0.53 0.33 -0.55 8.43 8.51 1og7A8 GLY 36 HA2 -0.30 -0.00 0.39 -0.51 4.01 3.59 1og7A8 GLY 36 HA3 -0.34 0.03 0.22 -0.51 4.01 3.41 1og7A8 GLY 37 H -0.51 0.63 -0.08 -0.55 8.43 7.93 1og7A8 GLY 37 HA2 -0.67 -0.03 0.24 -0.51 4.01 3.03 1og7A8 GLY 37 HA3 -1.31 0.09 0.69 -0.51 4.01 2.97 1og7A8 ASN 38 H -0.43 0.32 -0.25 -0.55 8.53 7.63 1og7A8 ASN 38 HA -0.40 0.20 0.27 -0.75 4.76 4.07 1og7A8 ASN 38 HD21 -0.79 0.52 0.18 -0.04 7.03 6.89 1og7A8 ASN 38 HD22 -0.10 -0.14 0.03 -0.04 7.74 7.49 1og7A8 ASN 38 HB2 -0.44 0.05 -0.37 -0.04 2.88 2.08 1og7A8 ASN 38 HB3 -0.27 -0.09 0.06 -0.04 2.79 2.45 1og7A8 ALA 39 H -0.21 0.07 -0.18 -0.55 8.40 7.53 1og7A8 ALA 39 HA -0.04 0.21 0.77 -0.75 4.34 4.52 1og7A8 ALA 39 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.32 1og7A8 GLY 40 H -0.21 0.18 -0.31 -0.55 8.43 7.55 1og7A8 GLY 40 HA2 -0.19 -0.01 0.21 -0.51 4.01 3.51 1og7A8 GLY 40 HA3 -0.03 0.15 0.74 -0.51 4.01 4.36 1og7A8 TRP 41 H -0.01 0.58 0.19 -0.55 7.97 8.18 1og7A8 TRP 41 HA 0.00 0.11 0.81 -0.75 4.62 4.80 1og7A8 TRP 41 HD1 -0.01 0.22 -0.19 -0.04 7.22 7.20 1og7A8 TRP 41 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.12 1og7A8 TRP 41 HE3 -0.02 -0.02 -0.10 -0.04 7.59 7.41 1og7A8 TRP 41 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1og7A8 TRP 41 HZ3 -0.03 -0.05 -0.04 -0.04 7.13 6.96 1og7A8 TRP 41 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 1og7A8 TRP 41 HB2 -0.01 0.06 0.01 -0.04 3.23 3.25 1og7A8 TRP 41 HB3 0.00 -0.06 0.07 -0.04 3.23 3.20 1og7A8 ASN 42 H 0.20 0.14 0.09 -0.55 8.53 8.41 1og7A8 ASN 42 HA 0.10 0.01 0.25 -0.75 4.76 4.36 1og7A8 ASN 42 HD21 0.25 -0.09 -0.22 -0.04 7.03 6.93 1og7A8 ASN 42 HD22 0.26 0.04 -0.25 -0.04 7.74 7.75 1og7A8 ASN 42 HB2 0.11 0.01 0.15 -0.04 2.88 3.11 1og7A8 ASN 42 HB3 0.14 -0.05 0.02 -0.04 2.79 2.85 1og7A8 LYS 43 H 0.12 -0.02 -0.76 -0.55 8.42 7.20 1og7A8 LYS 43 HA 0.06 0.08 0.22 -0.75 4.32 3.93 1og7A8 LYS 43 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 1og7A8 LYS 43 HB3 0.08 0.11 -0.15 -0.04 1.79 1.80 1og7A8 LYS 43 HG2 0.08 0.14 -0.27 -0.04 1.46 1.37 1og7A8 LYS 43 HG3 0.05 -0.02 -0.13 -0.04 1.46 1.32 1og7A8 LYS 43 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1og7A8 LYS 43 HD3 0.06 -0.09 -0.01 -0.04 1.68 1.60 1og7A8 LYS 43 HE2 0.15 -0.03 0.04 -0.04 2.99 3.10 1og7A8 LYS 43 HE3 0.13 -0.07 -0.11 -0.04 2.99 2.90