============================================================================= 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 20.129 -6.038 3.197 -99.200 -91.000 TYR 3 0.840 15.014 -1.596 -0.313 -99.200 -91.000 HIS 8 0.900 14.615 3.308 -3.115 -99.200 -91.000 HIS 12 0.900 10.355 9.153 8.043 -99.200 -91.000 TRP 18 1.040 4.576 -4.120 -4.153 -99.200 -91.000 TRP6 18 1.020 3.272 -6.117 -4.390 -99.200 -91.000 TRP 33 1.040 -17.819 -5.435 -4.175 -99.200 -91.000 TRP6 33 1.020 -18.191 -7.703 -3.492 -99.200 -91.000 TRP 41 1.040 -9.887 3.467 -1.052 -99.200 -91.000 TRP6 41 1.020 -10.094 2.003 -2.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA4 LYS 1 HA -0.49 0.02 0.14 -0.75 4.32 3.23 1ohmA4 LYS 1 HB2 -0.24 0.02 0.10 -0.04 1.87 1.72 1ohmA4 LYS 1 HB3 -0.61 -0.24 0.19 -0.04 1.79 1.09 1ohmA4 LYS 1 HG2 -0.26 0.05 0.06 -0.04 1.46 1.27 1ohmA4 LYS 1 HG3 -0.24 0.01 0.06 -0.04 1.46 1.25 1ohmA4 LYS 1 HD2 -1.23 -0.05 0.06 -0.04 1.69 0.43 1ohmA4 LYS 1 HD3 -0.60 0.03 0.02 -0.04 1.68 1.08 1ohmA4 LYS 1 HE2 -0.18 0.02 0.02 -0.04 2.99 2.82 1ohmA4 LYS 1 HE3 -0.17 0.01 0.03 -0.04 2.99 2.81 1ohmA4 TYR 2 H -0.75 0.12 0.12 -0.55 8.29 7.23 1ohmA4 TYR 2 HA -0.14 0.10 0.13 -0.75 4.56 3.88 1ohmA4 TYR 2 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.09 1ohmA4 TYR 2 HB3 -0.03 0.04 0.10 -0.04 2.98 3.04 1ohmA4 TYR 2 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 1ohmA4 TYR 2 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1ohmA4 TYR 3 H -0.60 0.04 -0.26 -0.55 8.29 6.91 1ohmA4 TYR 3 HA 0.06 0.06 0.47 -0.75 4.56 4.38 1ohmA4 TYR 3 HB2 0.05 -0.10 -0.07 -0.04 3.06 2.90 1ohmA4 TYR 3 HB3 0.05 -0.02 0.07 -0.04 2.98 3.04 1ohmA4 TYR 3 HD2 0.09 -0.08 -0.28 -0.04 7.15 6.83 1ohmA4 TYR 3 HE2 0.10 0.10 -0.03 -0.04 6.85 6.99 1ohmA4 GLY 4 H -0.34 0.59 -0.18 -0.55 8.43 7.96 1ohmA4 GLY 4 HA2 0.11 0.01 0.81 -0.51 4.01 4.43 1ohmA4 GLY 4 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 1ohmA4 ASN 5 H 0.13 0.10 0.14 -0.55 8.53 8.35 1ohmA4 ASN 5 HA 0.13 0.20 0.64 -0.75 4.76 4.97 1ohmA4 ASN 5 HB2 0.07 0.00 0.10 -0.04 2.88 3.01 1ohmA4 ASN 5 HB3 0.10 -0.04 0.09 -0.04 2.79 2.90 1ohmA4 ASN 5 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.95 1ohmA4 ASN 5 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 1ohmA4 GLY 6 H 0.26 -0.00 -0.22 -0.55 8.43 7.93 1ohmA4 GLY 6 HA2 0.17 0.08 0.19 -0.51 4.01 3.95 1ohmA4 GLY 6 HA3 0.11 0.13 0.28 -0.51 4.01 4.01 1ohmA4 VAL 7 H -0.05 0.04 -0.07 -0.55 8.24 7.61 1ohmA4 VAL 7 HA -0.23 0.03 0.31 -0.75 4.13 3.48 1ohmA4 VAL 7 HB -0.09 -0.30 -0.30 -0.04 2.12 1.39 1ohmA4 VAL 7 HG13 -0.41 0.17 -0.49 -0.04 0.97 0.19 1ohmA4 VAL 7 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.62 1ohmA4 HIS 8 H -0.71 -0.04 0.01 -0.55 8.41 7.12 1ohmA4 HIS 8 HA -0.70 0.01 0.37 -0.75 4.63 3.56 1ohmA4 HIS 8 HB2 -0.11 0.04 0.36 -0.04 3.26 3.51 1ohmA4 HIS 8 HB3 -0.07 0.02 0.07 -0.04 3.20 3.18 1ohmA4 HIS 8 HD2 -0.02 -0.05 0.00 -0.04 6.97 6.85 1ohmA4 HIS 8 HE1 0.07 0.17 -0.19 -0.04 7.75 7.75 1ohmA4 CYS 9 H -0.45 0.10 0.12 -0.55 8.50 7.73 1ohmA4 CYS 9 HA -0.07 -0.10 0.54 -0.75 4.58 4.20 1ohmA4 CYS 9 HB2 0.13 0.04 0.17 -0.04 2.97 3.27 1ohmA4 CYS 9 HB3 0.08 0.05 0.07 -0.04 2.97 3.12 1ohmA4 GLY 10 H 0.01 0.47 0.33 -0.55 8.43 8.70 1ohmA4 GLY 10 HA2 0.03 -0.01 0.32 -0.51 4.01 3.83 1ohmA4 GLY 10 HA3 0.04 0.23 0.37 -0.51 4.01 4.13 1ohmA4 LYS 11 H 0.06 0.17 -0.13 -0.55 8.42 7.97 1ohmA4 LYS 11 HA 0.05 0.03 0.27 -0.75 4.32 3.91 1ohmA4 LYS 11 HB2 0.05 0.00 -0.04 -0.04 1.87 1.84 1ohmA4 LYS 11 HB3 0.05 0.14 0.21 -0.04 1.79 2.15 1ohmA4 LYS 11 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1ohmA4 LYS 11 HG3 0.02 -0.03 0.07 -0.04 1.46 1.49 1ohmA4 LYS 11 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1ohmA4 LYS 11 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1ohmA4 LYS 11 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1ohmA4 LYS 11 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1ohmA4 HIS 12 H 0.21 0.58 -0.78 -0.55 8.41 7.88 1ohmA4 HIS 12 HA 0.00 0.07 0.48 -0.75 4.63 4.43 1ohmA4 HIS 12 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.14 1ohmA4 HIS 12 HB3 -0.01 -0.03 -0.13 -0.04 3.20 2.99 1ohmA4 HIS 12 HD2 0.00 0.24 0.12 -0.04 6.97 7.29 1ohmA4 HIS 12 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1ohmA4 SER 13 H 0.11 0.11 -0.17 -0.55 8.46 7.96 1ohmA4 SER 13 HA 0.03 0.15 0.34 -0.75 4.49 4.26 1ohmA4 SER 13 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1ohmA4 SER 13 HB3 0.04 0.25 -0.06 -0.04 3.93 4.13 1ohmA4 CYS 14 H 0.01 0.40 0.18 -0.55 8.50 8.54 1ohmA4 CYS 14 HA -0.04 0.03 0.26 -0.75 4.58 4.08 1ohmA4 CYS 14 HB2 0.04 0.06 0.03 -0.04 2.97 3.06 1ohmA4 CYS 14 HB3 0.04 0.09 0.00 -0.04 2.97 3.06 1ohmA4 THR 15 H -0.08 0.10 -0.03 -0.55 8.28 7.72 1ohmA4 THR 15 HA -0.04 0.28 0.75 -0.75 4.39 4.63 1ohmA4 THR 15 HB -0.05 -0.28 0.19 -0.04 4.32 4.14 1ohmA4 THR 15 HG23 -0.06 0.03 0.10 -0.04 1.22 1.24 1ohmA4 VAL 16 H -0.06 -0.11 0.24 -0.55 8.24 7.76 1ohmA4 VAL 16 HA 0.08 0.28 0.44 -0.75 4.13 4.18 1ohmA4 VAL 16 HB -0.09 0.25 0.07 -0.04 2.12 2.32 1ohmA4 VAL 16 HG13 -0.47 -0.06 0.00 -0.04 0.97 0.39 1ohmA4 VAL 16 HG23 -0.15 0.04 0.11 -0.04 0.95 0.91 1ohmA4 ASP 17 H 0.01 0.04 0.18 -0.55 8.40 8.08 1ohmA4 ASP 17 HA 0.04 0.11 0.41 -0.75 4.63 4.44 1ohmA4 ASP 17 HB2 0.15 -0.13 0.29 -0.04 2.71 2.98 1ohmA4 ASP 17 HB3 0.35 0.13 0.22 -0.04 2.70 3.35 1ohmA4 TRP 18 H 0.14 0.03 -0.17 -0.55 7.97 7.42 1ohmA4 TRP 18 HA -0.00 0.15 0.75 -0.75 4.62 4.76 1ohmA4 TRP 18 HB2 0.01 0.03 0.09 -0.04 3.23 3.31 1ohmA4 TRP 18 HB3 0.00 0.16 -0.29 -0.04 3.23 3.06 1ohmA4 TRP 18 HD1 0.01 -0.02 -0.30 -0.04 7.22 6.86 1ohmA4 TRP 18 HE1 0.02 0.09 0.01 -0.04 10.20 10.29 1ohmA4 TRP 18 HE3 0.00 -0.09 -0.03 -0.04 7.59 7.43 1ohmA4 TRP 18 HZ2 0.01 0.04 -0.00 -0.04 7.44 7.45 1ohmA4 TRP 18 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.09 1ohmA4 TRP 18 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1ohmA4 GLY 19 H -0.18 -0.07 0.17 -0.55 8.43 7.80 1ohmA4 GLY 19 HA2 -0.24 0.11 0.36 -0.51 4.01 3.73 1ohmA4 GLY 19 HA3 -0.33 0.21 0.56 -0.51 4.01 3.94 1ohmA4 THR 20 H -0.04 -0.03 -0.04 -0.55 8.28 7.63 1ohmA4 THR 20 HA -0.01 0.15 0.51 -0.75 4.39 4.28 1ohmA4 THR 20 HB 0.02 0.10 -0.03 -0.04 4.32 4.37 1ohmA4 THR 20 HG23 -0.02 0.02 0.00 -0.04 1.22 1.19 1ohmA4 ALA 21 H 0.09 -0.10 -0.45 -0.55 8.40 7.39 1ohmA4 ALA 21 HA 0.11 0.08 0.45 -0.75 4.34 4.22 1ohmA4 ALA 21 HB3 0.20 0.08 0.14 -0.04 1.41 1.78 1ohmA4 ILE 22 H 0.13 0.53 -0.06 -0.55 8.25 8.30 1ohmA4 ILE 22 HA 0.07 0.04 0.46 -0.75 4.18 4.00 1ohmA4 ILE 22 HB -0.01 0.08 0.18 -0.04 1.89 2.09 1ohmA4 ILE 22 HG12 0.41 0.06 0.10 -0.04 1.49 2.02 1ohmA4 ILE 22 HG13 0.20 -0.01 0.04 -0.04 1.21 1.40 1ohmA4 ILE 22 HG23 0.00 0.00 -0.06 -0.04 0.93 0.84 1ohmA4 ILE 22 HD13 0.24 0.00 -0.00 -0.04 0.88 1.08 1ohmA4 GLY 23 H -0.01 0.43 -0.22 -0.55 8.43 8.08 1ohmA4 GLY 23 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 1ohmA4 GLY 23 HA3 -0.05 0.03 0.37 -0.51 4.01 3.86 1ohmA4 CYS 24 H 0.00 0.61 -0.14 -0.55 8.50 8.43 1ohmA4 CYS 24 HA -0.04 0.03 0.47 -0.75 4.58 4.28 1ohmA4 CYS 24 HB2 0.07 0.01 0.11 -0.04 2.97 3.11 1ohmA4 CYS 24 HB3 0.08 0.15 0.26 -0.04 2.97 3.42 1ohmA4 ILE 25 H -0.00 0.59 0.06 -0.55 8.25 8.35 1ohmA4 ILE 25 HA -0.54 -0.06 0.29 -0.75 4.18 3.11 1ohmA4 ILE 25 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1ohmA4 ILE 25 HG12 0.17 0.02 0.00 -0.04 1.49 1.64 1ohmA4 ILE 25 HG13 0.26 -0.05 0.03 -0.04 1.21 1.41 1ohmA4 ILE 25 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1ohmA4 ILE 25 HD13 0.31 0.00 0.03 -0.04 0.88 1.18 1ohmA4 GLY 26 H -0.11 0.65 -0.29 -0.55 8.43 8.13 1ohmA4 GLY 26 HA2 -0.11 0.08 0.31 -0.51 4.01 3.79 1ohmA4 GLY 26 HA3 -0.16 -0.00 0.50 -0.51 4.01 3.85 1ohmA4 ASN 27 H -0.14 0.54 0.06 -0.55 8.53 8.43 1ohmA4 ASN 27 HA -0.11 0.03 0.50 -0.75 4.76 4.42 1ohmA4 ASN 27 HB2 -0.08 0.00 0.17 -0.04 2.88 2.94 1ohmA4 ASN 27 HB3 -0.11 0.09 0.23 -0.04 2.79 2.96 1ohmA4 ASN 27 HD21 -0.05 -0.01 0.05 -0.04 7.03 6.97 1ohmA4 ASN 27 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.67 1ohmA4 ASN 28 H -0.34 0.69 -0.04 -0.55 8.53 8.29 1ohmA4 ASN 28 HA -0.30 0.06 0.38 -0.75 4.76 4.15 1ohmA4 ASN 28 HB2 -1.32 0.06 -0.11 -0.04 2.88 1.47 1ohmA4 ASN 28 HB3 -1.81 -0.09 -0.06 -0.04 2.79 0.79 1ohmA4 ASN 28 HD21 -0.08 0.02 -0.05 -0.04 7.03 6.87 1ohmA4 ASN 28 HD22 0.07 0.06 -0.14 -0.04 7.74 7.68 1ohmA4 ALA 29 H -0.48 0.55 -0.28 -0.55 8.40 7.65 1ohmA4 ALA 29 HA -0.28 -0.28 0.57 -0.75 4.34 3.59 1ohmA4 ALA 29 HB3 -0.26 0.06 0.10 -0.04 1.41 1.26 1ohmA4 ALA 30 H -0.15 0.49 -0.08 -0.55 8.40 8.11 1ohmA4 ALA 30 HA -0.01 0.24 0.38 -0.75 4.34 4.20 1ohmA4 ALA 30 HB3 -0.04 0.01 0.14 -0.04 1.41 1.47 1ohmA4 ALA 31 H -0.09 0.31 -0.40 -0.55 8.40 7.67 1ohmA4 ALA 31 HA 0.01 0.06 0.60 -0.75 4.34 4.26 1ohmA4 ALA 31 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1ohmA4 ASN 32 H 0.01 0.42 -0.17 -0.55 8.53 8.24 1ohmA4 ASN 32 HA 0.13 0.18 0.85 -0.75 4.76 5.17 1ohmA4 ASN 32 HB2 0.22 -0.25 0.23 -0.04 2.88 3.03 1ohmA4 ASN 32 HB3 0.19 0.12 0.05 -0.04 2.79 3.11 1ohmA4 ASN 32 HD21 0.07 0.18 -0.04 -0.04 7.03 7.20 1ohmA4 ASN 32 HD22 -0.04 -0.17 0.01 -0.04 7.74 7.49 1ohmA4 TRP 33 H 0.15 0.64 0.10 -0.55 7.97 8.31 1ohmA4 TRP 33 HA 0.00 0.10 0.41 -0.75 4.62 4.38 1ohmA4 TRP 33 HB2 0.02 0.27 0.23 -0.04 3.23 3.71 1ohmA4 TRP 33 HB3 0.03 -0.43 -0.34 -0.04 3.23 2.45 1ohmA4 TRP 33 HD1 0.04 -0.22 -0.24 -0.04 7.22 6.77 1ohmA4 TRP 33 HE1 0.02 0.06 -0.13 -0.04 10.20 10.11 1ohmA4 TRP 33 HE3 -0.00 0.04 -0.31 -0.04 7.59 7.28 1ohmA4 TRP 33 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.36 1ohmA4 TRP 33 HZ3 -0.00 0.00 -0.08 -0.04 7.13 7.01 1ohmA4 TRP 33 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.11 1ohmA4 ALA 34 H -0.57 0.02 -0.13 -0.55 8.40 7.17 1ohmA4 ALA 34 HA -0.47 0.13 0.49 -0.75 4.34 3.74 1ohmA4 ALA 34 HB3 -1.68 0.04 -0.03 -0.04 1.41 -0.29 1ohmA4 THR 35 H -0.22 0.11 0.10 -0.55 8.28 7.72 1ohmA4 THR 35 HA 0.03 -0.02 0.36 -0.75 4.39 4.00 1ohmA4 THR 35 HB -0.22 0.04 0.09 -0.04 4.32 4.20 1ohmA4 THR 35 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.07 1ohmA4 GLY 36 H 0.26 -0.09 0.05 -0.55 8.43 8.10 1ohmA4 GLY 36 HA2 0.38 0.16 0.43 -0.51 4.01 4.47 1ohmA4 GLY 36 HA3 0.23 0.07 0.10 -0.51 4.01 3.91 1ohmA4 GLY 37 H 0.43 -0.11 0.00 -0.55 8.43 8.20 1ohmA4 GLY 37 HA2 0.20 0.29 0.39 -0.51 4.01 4.38 1ohmA4 GLY 37 HA3 0.13 0.09 0.50 -0.51 4.01 4.22 1ohmA4 ASN 38 H 0.24 0.10 -0.02 -0.55 8.53 8.31 1ohmA4 ASN 38 HA 0.10 0.12 0.38 -0.75 4.76 4.60 1ohmA4 ASN 38 HB2 0.07 -0.10 0.06 -0.04 2.88 2.86 1ohmA4 ASN 38 HB3 0.08 0.24 -0.06 -0.04 2.79 3.01 1ohmA4 ASN 38 HD21 0.10 -0.19 -0.27 -0.04 7.03 6.63 1ohmA4 ASN 38 HD22 0.14 0.13 -0.26 -0.04 7.74 7.71 1ohmA4 ALA 39 H -0.00 0.25 0.10 -0.55 8.40 8.20 1ohmA4 ALA 39 HA -0.42 0.11 0.52 -0.75 4.34 3.80 1ohmA4 ALA 39 HB3 -0.32 0.05 0.08 -0.04 1.41 1.17 1ohmA4 GLY 40 H -0.03 0.10 -0.13 -0.55 8.43 7.83 1ohmA4 GLY 40 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 1ohmA4 GLY 40 HA3 -0.08 0.09 0.32 -0.51 4.01 3.83 1ohmA4 TRP 41 H 0.25 0.10 -1.11 -0.55 7.97 6.65 1ohmA4 TRP 41 HA 0.02 0.12 0.39 -0.75 4.62 4.39 1ohmA4 TRP 41 HB2 0.02 0.04 0.02 -0.04 3.23 3.26 1ohmA4 TRP 41 HB3 0.02 0.12 0.03 -0.04 3.23 3.36 1ohmA4 TRP 41 HD1 0.01 0.11 -0.45 -0.04 7.22 6.85 1ohmA4 TRP 41 HE1 0.01 -0.09 -0.15 -0.04 10.20 9.92 1ohmA4 TRP 41 HE3 0.03 0.25 0.07 -0.04 7.59 7.89 1ohmA4 TRP 41 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 1ohmA4 TRP 41 HZ3 0.01 -0.06 -0.10 -0.04 7.13 6.95 1ohmA4 TRP 41 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1ohmA4 ASN 42 H -0.07 -0.02 -0.13 -0.55 8.53 7.76 1ohmA4 ASN 42 HA 0.03 0.08 0.15 -0.75 4.76 4.26 1ohmA4 ASN 42 HB2 0.11 -0.03 0.12 -0.04 2.88 3.05 1ohmA4 ASN 42 HB3 0.15 0.20 0.36 -0.04 2.79 3.46 1ohmA4 ASN 42 HD21 0.26 -0.02 -0.39 -0.04 7.03 6.85 1ohmA4 ASN 42 HD22 0.33 -0.05 -0.19 -0.04 7.74 7.79 1ohmA4 LYS 43 H -0.94 0.05 0.16 -0.55 8.42 7.13 1ohmA4 LYS 43 HA -0.88 -0.07 0.33 -0.75 4.32 2.94 1ohmA4 LYS 43 HB2 -0.46 0.03 0.09 -0.04 1.87 1.49 1ohmA4 LYS 43 HB3 -1.04 0.06 0.20 -0.04 1.79 0.96 1ohmA4 LYS 43 HG2 -0.32 -0.07 -0.14 -0.04 1.46 0.89 1ohmA4 LYS 43 HG3 -0.22 0.05 -0.02 -0.04 1.46 1.23 1ohmA4 LYS 43 HD2 -0.33 -0.10 -0.13 -0.04 1.69 1.08 1ohmA4 LYS 43 HD3 -0.18 -0.00 -0.10 -0.04 1.68 1.35 1ohmA4 LYS 43 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.81 1ohmA4 LYS 43 HE3 -0.25 0.01 -0.00 -0.04 2.99 2.71 1ohmA4 CYS 44 H 0.35 -0.04 -0.14 -0.55 8.50 8.13 1ohmA4 CYS 44 HA 0.07 0.27 0.00 -0.75 4.58 4.17 1ohmA4 CYS 44 HB2 0.11 0.00 0.03 -0.04 2.97 3.07 1ohmA4 CYS 44 HB3 0.20 0.05 -0.03 -0.04 2.97 3.14