============================================================================= 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 18.740 1.411 5.515 -99.200 -91.000 TYR 3 0.840 13.685 8.890 -0.784 -99.200 -91.000 HIS 8 0.900 8.454 3.949 2.661 -99.200 -91.000 HIS 12 0.900 20.109 -3.191 4.024 -99.200 -91.000 TRP 18 1.040 5.819 -2.796 -3.888 -99.200 -91.000 TRP6 18 1.020 5.129 -4.915 -3.008 -99.200 -91.000 TRP 33 1.040 -17.769 -4.904 -5.154 -99.200 -91.000 TRP6 33 1.020 -17.823 -7.035 -6.248 -99.200 -91.000 TRP 41 1.040 -9.083 2.009 0.128 -99.200 -91.000 TRP6 41 1.020 -9.896 0.835 -1.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA1 LYS 1 HA -0.02 -0.06 0.24 -0.75 4.32 3.72 1ohmA1 LYS 1 HB2 0.14 -0.02 0.08 -0.04 1.87 2.03 1ohmA1 LYS 1 HB3 0.23 -0.08 0.07 -0.04 1.79 1.97 1ohmA1 LYS 1 HG2 0.03 0.03 0.03 -0.04 1.46 1.50 1ohmA1 LYS 1 HG3 0.09 -0.08 -0.02 -0.04 1.46 1.41 1ohmA1 LYS 1 HD2 0.21 -0.08 -0.08 -0.04 1.69 1.70 1ohmA1 LYS 1 HD3 -0.11 0.06 -0.05 -0.04 1.68 1.54 1ohmA1 LYS 1 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1ohmA1 LYS 1 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1ohmA1 TYR 2 H 0.24 0.44 0.37 -0.55 8.29 8.79 1ohmA1 TYR 2 HA 0.02 0.13 0.80 -0.75 4.56 4.75 1ohmA1 TYR 2 HB2 -0.00 -0.05 0.20 -0.04 3.06 3.17 1ohmA1 TYR 2 HB3 -0.02 -0.03 0.09 -0.04 2.98 2.99 1ohmA1 TYR 2 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.09 1ohmA1 TYR 2 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 1ohmA1 TYR 3 H 0.20 0.40 0.32 -0.55 8.29 8.67 1ohmA1 TYR 3 HA -0.00 0.11 0.31 -0.75 4.56 4.22 1ohmA1 TYR 3 HB2 0.00 0.02 -0.01 -0.04 3.06 3.03 1ohmA1 TYR 3 HB3 -0.04 0.02 -0.04 -0.04 2.98 2.88 1ohmA1 TYR 3 HD2 -0.05 0.16 0.09 -0.04 7.15 7.32 1ohmA1 TYR 3 HE2 -0.03 0.14 0.06 -0.04 6.85 6.98 1ohmA1 GLY 4 H -1.54 -0.00 0.16 -0.55 8.43 6.50 1ohmA1 GLY 4 HA2 -0.30 0.09 0.52 -0.51 4.01 3.82 1ohmA1 GLY 4 HA3 -0.97 0.05 0.13 -0.51 4.01 2.71 1ohmA1 ASN 5 H -1.14 0.15 0.01 -0.55 8.53 7.01 1ohmA1 ASN 5 HA -0.17 0.11 0.80 -0.75 4.76 4.74 1ohmA1 ASN 5 HB2 -0.24 0.03 -0.08 -0.04 2.88 2.55 1ohmA1 ASN 5 HB3 -0.24 -0.00 0.19 -0.04 2.79 2.69 1ohmA1 ASN 5 HD21 0.04 0.01 0.07 -0.04 7.03 7.11 1ohmA1 ASN 5 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1ohmA1 GLY 6 H -0.09 0.14 -0.09 -0.55 8.43 7.84 1ohmA1 GLY 6 HA2 0.08 0.16 0.75 -0.51 4.01 4.49 1ohmA1 GLY 6 HA3 0.05 -0.10 0.43 -0.51 4.01 3.88 1ohmA1 VAL 7 H 0.05 -0.03 0.05 -0.55 8.24 7.76 1ohmA1 VAL 7 HA 0.08 0.12 -0.17 -0.75 4.13 3.40 1ohmA1 VAL 7 HB 0.11 -0.06 -0.18 -0.04 2.12 1.95 1ohmA1 VAL 7 HG13 0.11 0.08 -0.12 -0.04 0.97 0.99 1ohmA1 VAL 7 HG23 0.13 -0.07 -0.24 -0.04 0.95 0.72 1ohmA1 HIS 8 H 0.14 0.59 0.08 -0.55 8.41 8.68 1ohmA1 HIS 8 HA 0.05 0.29 0.51 -0.75 4.63 4.73 1ohmA1 HIS 8 HB2 -0.01 0.03 0.04 -0.04 3.26 3.29 1ohmA1 HIS 8 HB3 0.01 0.07 0.08 -0.04 3.20 3.31 1ohmA1 HIS 8 HD2 -0.05 0.15 0.12 -0.04 6.97 7.14 1ohmA1 HIS 8 HE1 -0.05 -0.12 -0.04 -0.04 7.75 7.49 1ohmA1 CYS 9 H 0.13 0.21 0.18 -0.55 8.50 8.47 1ohmA1 CYS 9 HA 0.06 0.19 0.02 -0.75 4.58 4.09 1ohmA1 CYS 9 HB2 -0.21 0.08 0.20 -0.04 2.97 3.00 1ohmA1 CYS 9 HB3 0.23 0.27 0.47 -0.04 2.97 3.90 1ohmA1 GLY 10 H -0.00 0.14 0.21 -0.55 8.43 8.22 1ohmA1 GLY 10 HA2 -0.00 0.10 0.30 -0.51 4.01 3.89 1ohmA1 GLY 10 HA3 0.06 0.19 0.62 -0.51 4.01 4.37 1ohmA1 LYS 11 H 0.05 0.22 0.11 -0.55 8.42 8.24 1ohmA1 LYS 11 HA 0.06 0.11 0.27 -0.75 4.32 4.01 1ohmA1 LYS 11 HB2 0.04 -0.00 0.13 -0.04 1.87 2.00 1ohmA1 LYS 11 HB3 0.05 0.02 0.06 -0.04 1.79 1.87 1ohmA1 LYS 11 HG2 0.02 0.06 -0.01 -0.04 1.46 1.50 1ohmA1 LYS 11 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1ohmA1 LYS 11 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1ohmA1 LYS 11 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1ohmA1 LYS 11 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1ohmA1 LYS 11 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1ohmA1 HIS 12 H 0.15 -0.09 -0.56 -0.55 8.41 7.37 1ohmA1 HIS 12 HA -0.02 0.10 0.45 -0.75 4.63 4.40 1ohmA1 HIS 12 HB2 -0.13 -0.20 0.04 -0.04 3.26 2.93 1ohmA1 HIS 12 HB3 -0.04 0.03 -0.02 -0.04 3.20 3.13 1ohmA1 HIS 12 HD2 -0.10 -0.07 -0.01 -0.04 6.97 6.75 1ohmA1 HIS 12 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1ohmA1 SER 13 H 0.11 0.32 -0.09 -0.55 8.46 8.26 1ohmA1 SER 13 HA 0.05 0.10 0.35 -0.75 4.49 4.24 1ohmA1 SER 13 HB2 0.05 0.00 -0.03 -0.04 3.95 3.93 1ohmA1 SER 13 HB3 0.05 0.23 0.17 -0.04 3.93 4.34 1ohmA1 CYS 14 H 0.11 0.02 0.10 -0.55 8.50 8.18 1ohmA1 CYS 14 HA 0.03 0.16 0.17 -0.75 4.58 4.19 1ohmA1 CYS 14 HB2 0.13 -0.16 0.00 -0.04 2.97 2.91 1ohmA1 CYS 14 HB3 0.10 0.14 -0.06 -0.04 2.97 3.12 1ohmA1 THR 15 H 0.08 -0.15 -0.04 -0.55 8.28 7.62 1ohmA1 THR 15 HA 0.10 0.25 0.04 -0.75 4.39 4.02 1ohmA1 THR 15 HB 0.10 0.18 0.01 -0.04 4.32 4.56 1ohmA1 THR 15 HG23 0.27 0.00 0.03 -0.04 1.22 1.48 1ohmA1 VAL 16 H -0.07 0.15 0.20 -0.55 8.24 7.97 1ohmA1 VAL 16 HA -0.88 -0.26 0.53 -0.75 4.13 2.77 1ohmA1 VAL 16 HB -0.26 0.26 -0.14 -0.04 2.12 1.93 1ohmA1 VAL 16 HG13 -0.35 -0.02 -0.06 -0.04 0.97 0.50 1ohmA1 VAL 16 HG23 -0.91 0.01 0.12 -0.04 0.95 0.13 1ohmA1 ASP 17 H 0.14 0.11 0.17 -0.55 8.40 8.27 1ohmA1 ASP 17 HA 0.10 0.28 0.42 -0.75 4.63 4.68 1ohmA1 ASP 17 HB2 0.11 0.10 0.26 -0.04 2.71 3.14 1ohmA1 ASP 17 HB3 0.13 -0.16 0.19 -0.04 2.70 2.82 1ohmA1 TRP 18 H -0.33 -0.12 0.18 -0.55 7.97 7.15 1ohmA1 TRP 18 HA 0.03 0.26 0.68 -0.75 4.62 4.84 1ohmA1 TRP 18 HB2 0.02 0.09 0.04 -0.04 3.23 3.34 1ohmA1 TRP 18 HB3 0.03 0.09 -0.04 -0.04 3.23 3.27 1ohmA1 TRP 18 HD1 0.03 -0.02 0.10 -0.04 7.22 7.29 1ohmA1 TRP 18 HE1 0.03 0.04 0.09 -0.04 10.20 10.31 1ohmA1 TRP 18 HE3 0.00 -0.01 -0.25 -0.04 7.59 7.29 1ohmA1 TRP 18 HZ2 0.01 0.05 0.03 -0.04 7.44 7.50 1ohmA1 TRP 18 HZ3 -0.01 0.06 -0.02 -0.04 7.13 7.13 1ohmA1 TRP 18 HH2 0.00 0.09 0.01 -0.04 7.19 7.25 1ohmA1 GLY 19 H -1.24 0.02 0.17 -0.55 8.43 6.83 1ohmA1 GLY 19 HA2 -0.78 0.15 0.32 -0.51 4.01 3.19 1ohmA1 GLY 19 HA3 -0.10 0.11 0.27 -0.51 4.01 3.78 1ohmA1 THR 20 H -0.22 0.04 -0.27 -0.55 8.28 7.28 1ohmA1 THR 20 HA -0.10 0.15 0.59 -0.75 4.39 4.27 1ohmA1 THR 20 HB -0.04 0.07 -0.05 -0.04 4.32 4.26 1ohmA1 THR 20 HG23 -0.15 0.03 -0.02 -0.04 1.22 1.04 1ohmA1 ALA 21 H 0.01 0.11 -0.22 -0.55 8.40 7.76 1ohmA1 ALA 21 HA 0.09 -0.01 0.37 -0.75 4.34 4.04 1ohmA1 ALA 21 HB3 0.12 0.07 0.15 -0.04 1.41 1.71 1ohmA1 ILE 22 H 0.10 0.56 0.00 -0.55 8.25 8.36 1ohmA1 ILE 22 HA 0.01 0.02 0.46 -0.75 4.18 3.92 1ohmA1 ILE 22 HB 0.06 0.01 0.07 -0.04 1.89 1.99 1ohmA1 ILE 22 HG12 0.36 0.03 -0.08 -0.04 1.49 1.76 1ohmA1 ILE 22 HG13 0.09 0.16 0.02 -0.04 1.21 1.44 1ohmA1 ILE 22 HG23 0.13 0.01 0.03 -0.04 0.93 1.06 1ohmA1 ILE 22 HD13 0.30 -0.00 -0.03 -0.04 0.88 1.11 1ohmA1 GLY 23 H -0.04 0.22 -0.57 -0.55 8.43 7.50 1ohmA1 GLY 23 HA2 -0.08 0.11 0.34 -0.51 4.01 3.87 1ohmA1 GLY 23 HA3 -0.08 0.01 0.52 -0.51 4.01 3.95 1ohmA1 CYS 24 H -0.08 0.67 0.03 -0.55 8.50 8.57 1ohmA1 CYS 24 HA -0.20 0.05 0.44 -0.75 4.58 4.12 1ohmA1 CYS 24 HB2 0.08 0.03 0.20 -0.04 2.97 3.24 1ohmA1 CYS 24 HB3 0.12 -0.07 0.02 -0.04 2.97 3.00 1ohmA1 ILE 25 H -0.30 0.52 -0.03 -0.55 8.25 7.90 1ohmA1 ILE 25 HA -1.77 -0.06 0.36 -0.75 4.18 1.96 1ohmA1 ILE 25 HB -0.17 0.06 0.17 -0.04 1.89 1.90 1ohmA1 ILE 25 HG12 0.21 -0.02 0.03 -0.04 1.49 1.67 1ohmA1 ILE 25 HG13 0.10 -0.08 0.07 -0.04 1.21 1.26 1ohmA1 ILE 25 HG23 -0.16 -0.00 -0.08 -0.04 0.93 0.65 1ohmA1 ILE 25 HD13 0.12 -0.00 -0.11 -0.04 0.88 0.85 1ohmA1 GLY 26 H -0.23 0.66 -0.04 -0.55 8.43 8.26 1ohmA1 GLY 26 HA2 -0.13 0.10 0.36 -0.51 4.01 3.83 1ohmA1 GLY 26 HA3 -0.16 -0.01 0.23 -0.51 4.01 3.56 1ohmA1 ASN 27 H -0.21 0.46 -0.12 -0.55 8.53 8.11 1ohmA1 ASN 27 HA -0.10 0.04 0.41 -0.75 4.76 4.36 1ohmA1 ASN 27 HB2 -0.11 0.01 0.12 -0.04 2.88 2.87 1ohmA1 ASN 27 HB3 -0.17 0.09 0.15 -0.04 2.79 2.82 1ohmA1 ASN 27 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 1ohmA1 ASN 27 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 1ohmA1 ASN 28 H -0.37 0.49 -0.02 -0.55 8.53 8.07 1ohmA1 ASN 28 HA -0.04 0.08 0.38 -0.75 4.76 4.42 1ohmA1 ASN 28 HB2 -0.66 0.09 0.10 -0.04 2.88 2.37 1ohmA1 ASN 28 HB3 0.15 -0.10 0.05 -0.04 2.79 2.85 1ohmA1 ASN 28 HD21 -0.50 0.54 0.18 -0.04 7.03 7.20 1ohmA1 ASN 28 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.63 1ohmA1 ALA 29 H -0.33 0.69 -0.20 -0.55 8.40 8.02 1ohmA1 ALA 29 HA 0.04 -0.52 0.36 -0.75 4.34 3.47 1ohmA1 ALA 29 HB3 -0.15 0.05 -0.15 -0.04 1.41 1.12 1ohmA1 ALA 30 H -0.07 0.49 -0.01 -0.55 8.40 8.26 1ohmA1 ALA 30 HA 0.05 0.21 0.32 -0.75 4.34 4.18 1ohmA1 ALA 30 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 1ohmA1 ALA 31 H 0.00 0.27 -0.56 -0.55 8.40 7.57 1ohmA1 ALA 31 HA 0.03 0.04 0.58 -0.75 4.34 4.24 1ohmA1 ALA 31 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1ohmA1 ASN 32 H 0.11 0.43 -0.04 -0.55 8.53 8.48 1ohmA1 ASN 32 HA 0.11 0.18 0.80 -0.75 4.76 5.09 1ohmA1 ASN 32 HB2 0.21 -0.11 0.19 -0.04 2.88 3.13 1ohmA1 ASN 32 HB3 0.20 -0.08 -0.14 -0.04 2.79 2.72 1ohmA1 ASN 32 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 1ohmA1 ASN 32 HD22 0.08 -0.00 -0.06 -0.04 7.74 7.72 1ohmA1 TRP 33 H 0.24 0.75 0.16 -0.55 7.97 8.57 1ohmA1 TRP 33 HA 0.03 0.17 0.54 -0.75 4.62 4.60 1ohmA1 TRP 33 HB2 0.04 0.29 -0.37 -0.04 3.23 3.15 1ohmA1 TRP 33 HB3 0.07 -0.34 0.03 -0.04 3.23 2.95 1ohmA1 TRP 33 HD1 0.06 -0.10 -0.04 -0.04 7.22 7.10 1ohmA1 TRP 33 HE1 0.04 0.09 -0.03 -0.04 10.20 10.26 1ohmA1 TRP 33 HE3 0.02 0.10 -0.28 -0.04 7.59 7.40 1ohmA1 TRP 33 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 1ohmA1 TRP 33 HZ3 0.02 0.03 -0.06 -0.04 7.13 7.08 1ohmA1 TRP 33 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 1ohmA1 ALA 34 H -0.71 -0.02 0.14 -0.55 8.40 7.26 1ohmA1 ALA 34 HA -0.22 0.19 0.59 -0.75 4.34 4.14 1ohmA1 ALA 34 HB3 -1.13 0.04 0.02 -0.04 1.41 0.29 1ohmA1 THR 35 H -0.37 -0.14 0.09 -0.55 8.28 7.31 1ohmA1 THR 35 HA 0.17 0.14 0.21 -0.75 4.39 4.16 1ohmA1 THR 35 HB 0.32 -0.05 0.18 -0.04 4.32 4.73 1ohmA1 THR 35 HG23 0.08 0.04 0.10 -0.04 1.22 1.40 1ohmA1 GLY 36 H 0.23 0.27 0.08 -0.55 8.43 8.46 1ohmA1 GLY 36 HA2 0.45 -0.04 0.03 -0.51 4.01 3.94 1ohmA1 GLY 36 HA3 0.28 0.30 0.27 -0.51 4.01 4.35 1ohmA1 GLY 37 H 0.46 -0.05 -0.35 -0.55 8.43 7.94 1ohmA1 GLY 37 HA2 0.17 0.17 0.44 -0.51 4.01 4.28 1ohmA1 GLY 37 HA3 0.36 0.03 0.30 -0.51 4.01 4.19 1ohmA1 ASN 38 H 0.14 0.22 -0.78 -0.55 8.53 7.56 1ohmA1 ASN 38 HA 0.05 0.15 0.59 -0.75 4.76 4.80 1ohmA1 ASN 38 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 1ohmA1 ASN 38 HB3 0.04 0.10 -0.25 -0.04 2.79 2.63 1ohmA1 ASN 38 HD21 0.07 0.32 0.11 -0.04 7.03 7.49 1ohmA1 ASN 38 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1ohmA1 ALA 39 H 0.03 0.39 0.11 -0.55 8.40 8.37 1ohmA1 ALA 39 HA -0.85 -0.03 0.23 -0.75 4.34 2.93 1ohmA1 ALA 39 HB3 -0.51 0.04 0.09 -0.04 1.41 0.99 1ohmA1 GLY 40 H -0.13 0.09 -0.54 -0.55 8.43 7.30 1ohmA1 GLY 40 HA2 -0.07 0.09 0.20 -0.51 4.01 3.71 1ohmA1 GLY 40 HA3 -0.20 0.12 0.23 -0.51 4.01 3.65 1ohmA1 TRP 41 H -0.17 0.01 -0.65 -0.55 7.97 6.60 1ohmA1 TRP 41 HA 0.01 0.13 0.42 -0.75 4.62 4.43 1ohmA1 TRP 41 HB2 0.01 0.08 0.02 -0.04 3.23 3.30 1ohmA1 TRP 41 HB3 0.02 -0.02 0.02 -0.04 3.23 3.21 1ohmA1 TRP 41 HD1 0.00 0.11 -0.20 -0.04 7.22 7.10 1ohmA1 TRP 41 HE1 0.00 -0.16 -0.04 -0.04 10.20 9.96 1ohmA1 TRP 41 HE3 0.02 -0.02 -0.21 -0.04 7.59 7.34 1ohmA1 TRP 41 HZ2 -0.00 -0.00 0.00 -0.04 7.44 7.40 1ohmA1 TRP 41 HZ3 -0.01 -0.15 -0.26 -0.04 7.13 6.67 1ohmA1 TRP 41 HH2 -0.02 0.05 0.03 -0.04 7.19 7.21 1ohmA1 ASN 42 H -0.69 -0.07 -0.03 -0.55 8.53 7.19 1ohmA1 ASN 42 HA -0.08 0.16 -0.12 -0.75 4.76 3.97 1ohmA1 ASN 42 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1ohmA1 ASN 42 HB3 0.07 0.20 0.30 -0.04 2.79 3.32 1ohmA1 ASN 42 HD21 0.32 0.12 -0.39 -0.04 7.03 7.05 1ohmA1 ASN 42 HD22 0.31 -0.09 -0.16 -0.04 7.74 7.75 1ohmA1 LYS 43 H -0.64 0.24 0.15 -0.55 8.42 7.61 1ohmA1 LYS 43 HA -0.63 -0.15 0.18 -0.75 4.32 2.96 1ohmA1 LYS 43 HB2 -0.08 -0.10 0.01 -0.04 1.87 1.67 1ohmA1 LYS 43 HB3 -1.26 0.18 0.22 -0.04 1.79 0.89 1ohmA1 LYS 43 HG2 -0.27 0.08 0.17 -0.04 1.46 1.40 1ohmA1 LYS 43 HG3 -0.10 -0.01 -0.08 -0.04 1.46 1.24 1ohmA1 LYS 43 HD2 -0.07 -0.07 0.01 -0.04 1.69 1.51 1ohmA1 LYS 43 HD3 -0.34 0.04 0.07 -0.04 1.68 1.40 1ohmA1 LYS 43 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1ohmA1 LYS 43 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1ohmA1 CYS 44 H 0.43 0.04 -0.09 -0.55 8.50 8.33 1ohmA1 CYS 44 HA 0.10 0.19 0.19 -0.75 4.58 4.31 1ohmA1 CYS 44 HB2 0.25 -0.01 0.09 -0.04 2.97 3.26 1ohmA1 CYS 44 HB3 0.12 -0.01 -0.00 -0.04 2.97 3.04