============================================================================= 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 -18.495 2.077 -8.658 -99.200 -91.000 TYR 3 0.840 -13.996 8.466 -5.083 -99.200 -91.000 HIS 8 0.900 -15.755 -0.751 -5.767 -99.200 -91.000 HIS 12 0.900 -8.525 1.116 7.427 -99.200 -91.000 TRP 18 1.040 -5.371 -2.884 -8.487 -99.200 -91.000 TRP6 18 1.020 -5.566 -0.842 -7.292 -99.200 -91.000 TRP 33 1.040 8.202 3.570 5.060 -99.200 -91.000 TRP6 33 1.020 7.653 3.722 2.728 -99.200 -91.000 TRP 41 1.040 14.723 6.036 2.044 -99.200 -91.000 TRP6 41 1.020 16.105 7.992 2.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A7 LYS 1 HA -0.08 -0.04 0.21 -0.75 4.32 3.65 1og7A7 LYS 1 HB2 -0.12 0.04 0.03 -0.04 1.87 1.77 1og7A7 LYS 1 HB3 -0.17 -0.07 0.04 -0.04 1.79 1.55 1og7A7 LYS 1 HG2 -0.77 -0.14 -0.32 -0.04 1.46 0.19 1og7A7 LYS 1 HG3 -0.31 0.06 -0.09 -0.04 1.46 1.08 1og7A7 LYS 1 HD2 -0.51 -0.05 -0.06 -0.04 1.69 1.03 1og7A7 LYS 1 HD3 -0.71 0.02 -0.07 -0.04 1.68 0.88 1og7A7 LYS 1 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.82 1og7A7 LYS 1 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.86 1og7A7 TYR 2 H 0.06 0.24 0.10 -0.55 8.29 8.14 1og7A7 TYR 2 HA -0.14 -0.13 0.94 -0.75 4.56 4.48 1og7A7 TYR 2 HD2 -0.45 0.00 -0.03 -0.04 7.15 6.63 1og7A7 TYR 2 HE2 -0.21 0.13 -0.12 -0.04 6.85 6.61 1og7A7 TYR 2 HB2 -0.00 0.09 0.10 -0.04 3.06 3.20 1og7A7 TYR 2 HB3 -0.05 0.09 0.20 -0.04 2.98 3.18 1og7A7 TYR 3 H -0.11 0.04 0.16 -0.55 8.29 7.83 1og7A7 TYR 3 HA -0.20 0.20 0.26 -0.75 4.56 4.07 1og7A7 TYR 3 HD2 -0.08 -0.06 0.06 -0.04 7.15 7.03 1og7A7 TYR 3 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1og7A7 TYR 3 HB2 -0.25 -0.40 0.23 -0.04 3.06 2.60 1og7A7 TYR 3 HB3 -0.19 0.10 0.15 -0.04 2.98 3.00 1og7A7 GLY 4 H -1.41 0.01 -0.62 -0.55 8.43 5.86 1og7A7 GLY 4 HA2 -0.24 0.20 0.49 -0.51 4.01 3.96 1og7A7 GLY 4 HA3 -0.48 0.07 0.24 -0.51 4.01 3.32 1og7A7 ASN 5 H -0.31 -0.01 -0.35 -0.55 8.53 7.32 1og7A7 ASN 5 HA -0.07 0.21 0.76 -0.75 4.76 4.91 1og7A7 ASN 5 HD21 -0.05 0.03 0.04 -0.04 7.03 7.01 1og7A7 ASN 5 HD22 -0.05 0.00 0.02 -0.04 7.74 7.67 1og7A7 ASN 5 HB2 -0.10 0.05 0.00 -0.04 2.88 2.80 1og7A7 ASN 5 HB3 -0.14 -0.10 0.04 -0.04 2.79 2.55 1og7A7 GLY 6 H 0.03 0.27 0.08 -0.55 8.43 8.26 1og7A7 GLY 6 HA2 -0.67 -0.07 0.13 -0.51 4.01 2.90 1og7A7 GLY 6 HA3 -0.23 0.04 0.25 -0.51 4.01 3.57 1og7A7 VAL 7 H -0.11 0.08 0.16 -0.55 8.24 7.82 1og7A7 VAL 7 HA -0.02 0.17 0.12 -0.75 4.13 3.64 1og7A7 VAL 7 HB 0.04 0.00 0.08 -0.04 2.12 2.20 1og7A7 VAL 7 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1og7A7 VAL 7 HG23 -0.19 0.02 -0.05 -0.04 0.95 0.69 1og7A7 HIS 8 H -0.10 -0.11 0.12 -0.55 8.41 7.78 1og7A7 HIS 8 HA 0.19 0.14 0.37 -0.75 4.63 4.58 1og7A7 HIS 8 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 1og7A7 HIS 8 HE1 0.09 0.02 -0.07 -0.04 7.75 7.75 1og7A7 HIS 8 HB2 0.11 -0.02 0.28 -0.04 3.26 3.58 1og7A7 HIS 8 HB3 0.09 0.06 0.10 -0.04 3.20 3.41 1og7A7 CYS 9 H 0.15 0.72 0.26 -0.55 8.50 9.08 1og7A7 CYS 9 HA 0.14 -0.26 0.95 -0.75 4.58 4.66 1og7A7 CYS 9 HB2 0.30 -0.08 -0.06 -0.04 2.97 3.09 1og7A7 CYS 9 HB3 0.25 0.12 0.02 -0.04 2.97 3.31 1og7A7 GLY 10 H 0.09 0.10 -0.01 -0.55 8.43 8.07 1og7A7 GLY 10 HA2 0.06 0.05 0.47 -0.51 4.01 4.07 1og7A7 GLY 10 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 1og7A7 LYS 11 H 0.07 0.12 0.12 -0.55 8.42 8.18 1og7A7 LYS 11 HA 0.07 0.18 0.56 -0.75 4.32 4.37 1og7A7 LYS 11 HB2 0.07 -0.08 0.15 -0.04 1.87 1.98 1og7A7 LYS 11 HB3 0.07 0.08 0.02 -0.04 1.79 1.92 1og7A7 LYS 11 HG2 0.04 0.06 0.02 -0.04 1.46 1.54 1og7A7 LYS 11 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1og7A7 LYS 11 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1og7A7 LYS 11 HD3 0.03 0.03 0.01 -0.04 1.68 1.70 1og7A7 LYS 11 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1og7A7 LYS 11 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1og7A7 HIS 12 H 0.14 -0.04 0.08 -0.55 8.41 8.05 1og7A7 HIS 12 HA 0.04 0.24 0.68 -0.75 4.63 4.84 1og7A7 HIS 12 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.93 1og7A7 HIS 12 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1og7A7 HIS 12 HB2 0.03 -0.01 -0.24 -0.04 3.26 3.00 1og7A7 HIS 12 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.13 1og7A7 SER 13 H 0.10 -0.13 -0.01 -0.55 8.46 7.88 1og7A7 SER 13 HA 0.08 0.16 0.42 -0.75 4.49 4.39 1og7A7 SER 13 HB2 0.12 0.14 0.24 -0.04 3.95 4.41 1og7A7 SER 13 HB3 0.10 0.03 0.07 -0.04 3.93 4.08 1og7A7 CYS 14 H 0.13 0.17 0.34 -0.55 8.50 8.59 1og7A7 CYS 14 HA 0.15 -0.00 0.03 -0.75 4.58 4.00 1og7A7 CYS 14 HB2 0.06 0.13 -0.20 -0.04 2.97 2.92 1og7A7 CYS 14 HB3 0.09 0.01 0.21 -0.04 2.97 3.24 1og7A7 THR 15 H 0.17 0.21 -0.05 -0.55 8.28 8.07 1og7A7 THR 15 HA 0.20 0.02 0.18 -0.75 4.39 4.04 1og7A7 THR 15 HB 0.14 0.16 0.02 -0.04 4.32 4.59 1og7A7 THR 15 HG23 0.12 -0.05 -0.14 -0.04 1.22 1.10 1og7A7 VAL 16 H 0.23 0.66 -0.11 -0.55 8.24 8.48 1og7A7 VAL 16 HA 0.19 0.15 0.34 -0.75 4.13 4.06 1og7A7 VAL 16 HB -0.33 -0.17 0.40 -0.04 2.12 1.97 1og7A7 VAL 16 HG13 -0.40 0.04 0.02 -0.04 0.97 0.59 1og7A7 VAL 16 HG23 -0.53 0.02 -0.11 -0.04 0.95 0.29 1og7A7 ASP 17 H 0.00 0.07 0.20 -0.55 8.40 8.13 1og7A7 ASP 17 HA 0.09 0.14 0.29 -0.75 4.63 4.40 1og7A7 ASP 17 HB2 0.04 0.01 0.20 -0.04 2.71 2.92 1og7A7 ASP 17 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 1og7A7 TRP 18 H 0.57 0.37 0.33 -0.55 7.97 8.70 1og7A7 TRP 18 HA 0.01 0.16 0.88 -0.75 4.62 4.92 1og7A7 TRP 18 HD1 0.01 0.04 0.01 -0.04 7.22 7.25 1og7A7 TRP 18 HE1 0.01 0.04 -0.00 -0.04 10.20 10.21 1og7A7 TRP 18 HE3 0.03 0.16 -0.02 -0.04 7.59 7.73 1og7A7 TRP 18 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1og7A7 TRP 18 HZ3 0.02 0.14 -0.12 -0.04 7.13 7.12 1og7A7 TRP 18 HH2 -0.00 0.04 -0.04 -0.04 7.19 7.15 1og7A7 TRP 18 HB2 0.01 -0.00 0.18 -0.04 3.23 3.38 1og7A7 TRP 18 HB3 0.02 0.06 -0.21 -0.04 3.23 3.05 1og7A7 GLY 19 H 0.40 0.51 0.23 -0.55 8.43 9.03 1og7A7 GLY 19 HA2 0.15 0.17 0.35 -0.51 4.01 4.18 1og7A7 GLY 19 HA3 -0.04 0.05 0.41 -0.51 4.01 3.92 1og7A7 THR 20 H 0.05 0.09 -0.32 -0.55 8.28 7.55 1og7A7 THR 20 HA -0.03 0.10 0.50 -0.75 4.39 4.21 1og7A7 THR 20 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 1og7A7 THR 20 HG23 0.03 0.01 0.00 -0.04 1.22 1.22 1og7A7 ALA 21 H -0.13 0.25 -0.22 -0.55 8.40 7.76 1og7A7 ALA 21 HA -0.13 0.06 0.50 -0.75 4.34 4.01 1og7A7 ALA 21 HB3 -0.33 0.02 0.16 -0.04 1.41 1.22 1og7A7 ILE 22 H -0.54 0.37 0.03 -0.55 8.25 7.56 1og7A7 ILE 22 HA -0.26 0.02 0.33 -0.75 4.18 3.52 1og7A7 ILE 22 HB -0.23 0.08 -0.01 -0.04 1.89 1.69 1og7A7 ILE 22 HG23 -0.23 -0.00 0.04 -0.04 0.93 0.69 1og7A7 ILE 22 HD13 -1.89 -0.02 -0.01 -0.04 0.88 -1.08 1og7A7 ILE 22 HG12 -0.76 0.03 0.12 -0.04 1.49 0.84 1og7A7 ILE 22 HG13 -0.82 0.03 -0.00 -0.04 1.21 0.37 1og7A7 GLY 23 H -0.15 0.45 -0.25 -0.55 8.43 7.93 1og7A7 GLY 23 HA2 -0.07 0.10 0.30 -0.51 4.01 3.83 1og7A7 GLY 23 HA3 -0.07 0.04 0.49 -0.51 4.01 3.96 1og7A7 ASN 24 H -0.10 0.51 -0.12 -0.55 8.53 8.28 1og7A7 ASN 24 HA -0.08 0.02 0.48 -0.75 4.76 4.43 1og7A7 ASN 24 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.88 1og7A7 ASN 24 HD22 -0.05 -0.02 -0.05 -0.04 7.74 7.57 1og7A7 ASN 24 HB2 -0.06 0.03 0.17 -0.04 2.88 2.98 1og7A7 ASN 24 HB3 -0.09 0.12 0.25 -0.04 2.79 3.04 1og7A7 ILE 25 H -0.12 0.66 -0.01 -0.55 8.25 8.23 1og7A7 ILE 25 HA -0.09 0.01 0.52 -0.75 4.18 3.87 1og7A7 ILE 25 HB -0.13 0.04 0.13 -0.04 1.89 1.89 1og7A7 ILE 25 HG23 -0.07 -0.00 -0.07 -0.04 0.93 0.74 1og7A7 ILE 25 HD13 -0.15 -0.03 -0.10 -0.04 0.88 0.57 1og7A7 ILE 25 HG12 -0.08 -0.02 0.04 -0.04 1.49 1.38 1og7A7 ILE 25 HG13 -0.11 0.06 0.08 -0.04 1.21 1.20 1og7A7 GLY 26 H -0.11 0.66 -0.13 -0.55 8.43 8.31 1og7A7 GLY 26 HA2 -0.08 0.13 0.35 -0.51 4.01 3.90 1og7A7 GLY 26 HA3 -0.10 -0.01 0.47 -0.51 4.01 3.86 1og7A7 ASN 27 H -0.15 0.35 -0.48 -0.55 8.53 7.70 1og7A7 ASN 27 HA -0.33 0.05 0.86 -0.75 4.76 4.58 1og7A7 ASN 27 HD21 -0.19 0.15 -0.46 -0.04 7.03 6.49 1og7A7 ASN 27 HD22 -0.07 -0.02 -0.09 -0.04 7.74 7.52 1og7A7 ASN 27 HB2 -0.11 0.10 0.15 -0.04 2.88 2.97 1og7A7 ASN 27 HB3 -0.13 -0.05 0.09 -0.04 2.79 2.65 1og7A7 ASN 28 H -0.15 0.52 0.11 -0.55 8.53 8.47 1og7A7 ASN 28 HA -0.12 0.04 0.72 -0.75 4.76 4.65 1og7A7 ASN 28 HD21 -0.06 0.01 0.08 -0.04 7.03 7.01 1og7A7 ASN 28 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 1og7A7 ASN 28 HB2 -0.08 0.02 0.17 -0.04 2.88 2.95 1og7A7 ASN 28 HB3 -0.09 0.14 0.25 -0.04 2.79 3.04 1og7A7 ALA 29 H -0.21 0.56 -0.08 -0.55 8.40 8.12 1og7A7 ALA 29 HA -0.12 0.03 0.50 -0.75 4.34 4.00 1og7A7 ALA 29 HB3 -0.16 0.07 0.09 -0.04 1.41 1.36 1og7A7 ALA 30 H -0.79 0.28 -0.36 -0.55 8.40 6.98 1og7A7 ALA 30 HA -2.06 0.01 0.48 -0.75 4.34 2.02 1og7A7 ALA 30 HB3 -0.72 0.05 0.17 -0.04 1.41 0.87 1og7A7 ALA 31 H -0.27 0.34 -0.46 -0.55 8.40 7.46 1og7A7 ALA 31 HA -0.07 0.08 0.78 -0.75 4.34 4.39 1og7A7 ALA 31 HB3 -0.07 0.05 0.13 -0.04 1.41 1.48 1og7A7 ASN 32 H -0.08 0.48 -0.09 -0.55 8.53 8.30 1og7A7 ASN 32 HA 0.10 -0.22 0.44 -0.75 4.76 4.32 1og7A7 ASN 32 HD21 -0.03 0.51 0.07 -0.04 7.03 7.54 1og7A7 ASN 32 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.58 1og7A7 ASN 32 HB2 0.10 0.14 0.20 -0.04 2.88 3.28 1og7A7 ASN 32 HB3 0.22 0.04 0.02 -0.04 2.79 3.03 1og7A7 TRP 33 H 0.25 0.30 -0.33 -0.55 7.97 7.64 1og7A7 TRP 33 HA 0.31 0.03 0.37 -0.75 4.62 4.58 1og7A7 TRP 33 HD1 0.05 0.00 0.02 -0.04 7.22 7.25 1og7A7 TRP 33 HE1 0.01 -0.02 0.01 -0.04 10.20 10.17 1og7A7 TRP 33 HE3 0.11 -0.00 -0.16 -0.04 7.59 7.50 1og7A7 TRP 33 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1og7A7 TRP 33 HZ3 0.00 -0.01 -0.08 -0.04 7.13 7.00 1og7A7 TRP 33 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 1og7A7 TRP 33 HB2 0.08 0.15 0.03 -0.04 3.23 3.46 1og7A7 TRP 33 HB3 0.13 -0.01 -0.13 -0.04 3.23 3.18 1og7A7 ALA 34 H 0.27 0.11 -0.30 -0.55 8.40 7.93 1og7A7 ALA 34 HA 0.11 0.19 0.68 -0.75 4.34 4.56 1og7A7 ALA 34 HB3 0.16 0.02 -0.08 -0.04 1.41 1.47 1og7A7 THR 35 H 0.08 0.40 0.18 -0.55 8.28 8.39 1og7A7 THR 35 HA -0.00 0.16 0.73 -0.75 4.39 4.52 1og7A7 THR 35 HB 0.01 0.07 0.10 -0.04 4.32 4.46 1og7A7 THR 35 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 1og7A7 GLY 36 H 0.04 0.33 0.03 -0.55 8.43 8.28 1og7A7 GLY 36 HA2 0.02 0.02 0.17 -0.51 4.01 3.72 1og7A7 GLY 36 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 1og7A7 GLY 37 H -0.03 0.11 0.05 -0.55 8.43 8.01 1og7A7 GLY 37 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 1og7A7 GLY 37 HA3 -0.01 0.01 0.22 -0.51 4.01 3.73 1og7A7 ASN 38 H -0.06 0.27 -0.53 -0.55 8.53 7.67 1og7A7 ASN 38 HA -0.15 0.24 0.22 -0.75 4.76 4.32 1og7A7 ASN 38 HD21 -0.04 0.57 0.24 -0.04 7.03 7.77 1og7A7 ASN 38 HD22 -0.04 -0.10 0.07 -0.04 7.74 7.63 1og7A7 ASN 38 HB2 -0.05 0.09 0.10 -0.04 2.88 2.98 1og7A7 ASN 38 HB3 -0.07 -0.08 0.01 -0.04 2.79 2.61 1og7A7 ALA 39 H -0.13 0.03 -0.20 -0.55 8.40 7.56 1og7A7 ALA 39 HA -0.16 0.11 0.36 -0.75 4.34 3.90 1og7A7 ALA 39 HB3 -0.09 0.00 0.02 -0.04 1.41 1.30 1og7A7 GLY 40 H -0.43 0.14 -0.68 -0.55 8.43 6.92 1og7A7 GLY 40 HA2 -0.28 0.13 0.67 -0.51 4.01 4.03 1og7A7 GLY 40 HA3 -1.27 0.08 0.23 -0.51 4.01 2.54 1og7A7 TRP 41 H -0.72 0.54 0.15 -0.55 7.97 7.38 1og7A7 TRP 41 HA 0.09 0.30 0.40 -0.75 4.62 4.66 1og7A7 TRP 41 HD1 0.15 0.07 0.13 -0.04 7.22 7.53 1og7A7 TRP 41 HE1 -0.00 0.20 0.15 -0.04 10.20 10.50 1og7A7 TRP 41 HE3 0.00 0.07 -0.20 -0.04 7.59 7.42 1og7A7 TRP 41 HZ2 -0.03 0.00 0.03 -0.04 7.44 7.40 1og7A7 TRP 41 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1og7A7 TRP 41 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 1og7A7 TRP 41 HB2 0.04 0.06 -0.23 -0.04 3.23 3.05 1og7A7 TRP 41 HB3 0.09 -0.04 0.11 -0.04 3.23 3.35 1og7A7 ASN 42 H 0.04 0.00 -0.42 -0.55 8.53 7.61 1og7A7 ASN 42 HA 0.10 0.18 0.80 -0.75 4.76 5.09 1og7A7 ASN 42 HD21 0.04 0.46 -0.16 -0.04 7.03 7.32 1og7A7 ASN 42 HD22 -0.01 -0.05 -0.21 -0.04 7.74 7.42 1og7A7 ASN 42 HB2 0.06 -0.05 0.05 -0.04 2.88 2.90 1og7A7 ASN 42 HB3 0.10 0.15 -0.12 -0.04 2.79 2.88 1og7A7 LYS 43 H 0.04 0.26 0.02 -0.55 8.42 8.18 1og7A7 LYS 43 HA 0.01 0.21 0.49 -0.75 4.32 4.28 1og7A7 LYS 43 HB2 0.03 0.03 -0.36 -0.04 1.87 1.53 1og7A7 LYS 43 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1og7A7 LYS 43 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 1og7A7 LYS 43 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1og7A7 LYS 43 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1og7A7 LYS 43 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1og7A7 LYS 43 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1og7A7 LYS 43 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94