============================================================================= 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 13.215 -4.765 -7.917 -99.200 -91.000 TYR 3 0.840 16.821 -5.161 2.000 -99.200 -91.000 HIS 8 0.900 11.286 0.683 0.360 -99.200 -91.000 HIS 12 0.900 13.021 7.636 -8.318 -99.200 -91.000 TRP 18 1.040 3.330 1.099 1.968 -99.200 -91.000 TRP6 18 1.020 3.093 2.540 3.867 -99.200 -91.000 TRP 33 1.040 -15.390 0.384 4.859 -99.200 -91.000 TRP6 33 1.020 -14.371 -1.771 4.572 -99.200 -91.000 TRP 41 1.040 -9.079 -3.578 6.317 -99.200 -91.000 TRP6 41 1.020 -9.492 -3.819 3.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA8 LYS 1 HA -0.30 0.03 0.13 -0.75 4.32 3.43 1ohnA8 LYS 1 HB2 -0.17 0.06 0.05 -0.04 1.87 1.77 1ohnA8 LYS 1 HB3 -0.10 -0.08 0.01 -0.04 1.79 1.58 1ohnA8 LYS 1 HG2 -0.51 -0.14 0.11 -0.04 1.46 0.89 1ohnA8 LYS 1 HG3 -1.08 0.10 0.10 -0.04 1.46 0.55 1ohnA8 LYS 1 HD2 -0.09 -0.04 -0.06 -0.04 1.69 1.46 1ohnA8 LYS 1 HD3 -0.17 -0.02 0.01 -0.04 1.68 1.45 1ohnA8 LYS 1 HE2 -0.25 0.05 0.01 -0.04 2.99 2.75 1ohnA8 LYS 1 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.82 1ohnA8 TYR 2 H -0.75 0.07 0.09 -0.55 8.29 7.15 1ohnA8 TYR 2 HA 0.05 0.11 0.13 -0.75 4.56 4.10 1ohnA8 TYR 2 HB2 0.07 -0.08 0.06 -0.04 3.06 3.07 1ohnA8 TYR 2 HB3 0.05 0.07 0.11 -0.04 2.98 3.17 1ohnA8 TYR 2 HD2 0.04 -0.03 0.05 -0.04 7.15 7.18 1ohnA8 TYR 2 HE2 0.03 0.00 0.03 -0.04 6.85 6.88 1ohnA8 TYR 3 H 0.16 -0.05 -0.30 -0.55 8.29 7.55 1ohnA8 TYR 3 HA 0.04 0.19 0.75 -0.75 4.56 4.79 1ohnA8 TYR 3 HB2 0.04 0.10 -0.05 -0.04 3.06 3.10 1ohnA8 TYR 3 HB3 0.02 -0.05 0.10 -0.04 2.98 3.00 1ohnA8 TYR 3 HD2 -0.03 0.08 0.07 -0.04 7.15 7.22 1ohnA8 TYR 3 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.68 1ohnA8 GLY 4 H 0.19 0.29 0.19 -0.55 8.43 8.56 1ohnA8 GLY 4 HA2 -0.06 0.27 0.35 -0.51 4.01 4.06 1ohnA8 GLY 4 HA3 0.14 -0.06 0.36 -0.51 4.01 3.93 1ohnA8 ASN 5 H -0.70 0.40 -0.36 -0.55 8.53 7.32 1ohnA8 ASN 5 HA -0.11 0.11 0.26 -0.75 4.76 4.26 1ohnA8 ASN 5 HB2 -0.63 -0.03 0.04 -0.04 2.88 2.21 1ohnA8 ASN 5 HB3 -0.13 0.03 0.15 -0.04 2.79 2.80 1ohnA8 ASN 5 HD21 -0.62 -0.04 0.05 -0.04 7.03 6.38 1ohnA8 ASN 5 HD22 -0.24 0.02 0.07 -0.04 7.74 7.55 1ohnA8 GLY 6 H 0.11 -0.00 -0.76 -0.55 8.43 7.23 1ohnA8 GLY 6 HA2 0.08 0.09 0.41 -0.51 4.01 4.09 1ohnA8 GLY 6 HA3 0.06 0.08 0.31 -0.51 4.01 3.95 1ohnA8 VAL 7 H 0.15 0.04 0.03 -0.55 8.24 7.92 1ohnA8 VAL 7 HA -0.71 0.24 0.77 -0.75 4.13 3.69 1ohnA8 VAL 7 HB -0.19 0.16 -0.13 -0.04 2.12 1.92 1ohnA8 VAL 7 HG13 -0.30 -0.00 -0.06 -0.04 0.97 0.56 1ohnA8 VAL 7 HG23 -0.15 -0.00 -0.01 -0.04 0.95 0.74 1ohnA8 HIS 8 H -0.39 0.29 0.05 -0.55 8.41 7.83 1ohnA8 HIS 8 HA 0.08 -0.02 0.60 -0.75 4.63 4.54 1ohnA8 HIS 8 HB2 -0.04 0.04 -0.21 -0.04 3.26 3.01 1ohnA8 HIS 8 HB3 -0.00 0.06 -0.05 -0.04 3.20 3.16 1ohnA8 HIS 8 HD2 -0.04 0.14 -0.15 -0.04 6.97 6.86 1ohnA8 HIS 8 HE1 -0.12 0.15 0.04 -0.04 7.75 7.77 1ohnA8 CYS 9 H 0.16 0.18 0.13 -0.55 8.50 8.43 1ohnA8 CYS 9 HA 0.12 0.11 0.34 -0.75 4.58 4.40 1ohnA8 CYS 9 HB2 0.05 0.06 -0.07 -0.04 2.97 2.97 1ohnA8 CYS 9 HB3 -0.01 0.07 0.11 -0.04 2.97 3.11 1ohnA8 GLY 10 H 0.03 0.04 -0.29 -0.55 8.43 7.67 1ohnA8 GLY 10 HA2 -0.03 0.08 0.25 -0.51 4.01 3.80 1ohnA8 GLY 10 HA3 -0.02 0.14 0.19 -0.51 4.01 3.80 1ohnA8 LYS 11 H 0.07 -0.00 -0.48 -0.55 8.42 7.45 1ohnA8 LYS 11 HA 0.04 0.11 0.51 -0.75 4.32 4.23 1ohnA8 LYS 11 HB2 0.05 -0.04 0.06 -0.04 1.87 1.90 1ohnA8 LYS 11 HB3 0.16 -0.01 0.02 -0.04 1.79 1.91 1ohnA8 LYS 11 HG2 0.01 0.05 -0.06 -0.04 1.46 1.43 1ohnA8 LYS 11 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1ohnA8 LYS 11 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1ohnA8 LYS 11 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 1ohnA8 LYS 11 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1ohnA8 LYS 11 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1ohnA8 HIS 12 H 0.18 0.28 0.04 -0.55 8.41 8.36 1ohnA8 HIS 12 HA 0.01 0.17 0.29 -0.75 4.63 4.34 1ohnA8 HIS 12 HB2 0.01 0.03 0.18 -0.04 3.26 3.44 1ohnA8 HIS 12 HB3 0.01 0.11 0.01 -0.04 3.20 3.28 1ohnA8 HIS 12 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 1ohnA8 HIS 12 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 1ohnA8 SER 13 H 0.00 0.08 0.03 -0.55 8.46 8.03 1ohnA8 SER 13 HA -0.00 0.03 0.20 -0.75 4.49 3.96 1ohnA8 SER 13 HB2 -0.01 0.14 -0.08 -0.04 3.95 3.97 1ohnA8 SER 13 HB3 0.00 0.03 0.18 -0.04 3.93 4.11 1ohnA8 CYS 14 H -0.33 0.07 -0.14 -0.55 8.50 7.55 1ohnA8 CYS 14 HA -0.19 0.16 0.23 -0.75 4.58 4.03 1ohnA8 CYS 14 HB2 -0.20 0.04 0.11 -0.04 2.97 2.87 1ohnA8 CYS 14 HB3 -1.10 0.01 0.02 -0.04 2.97 1.86 1ohnA8 THR 15 H -0.03 0.15 -0.51 -0.55 8.28 7.34 1ohnA8 THR 15 HA -0.03 0.18 0.64 -0.75 4.39 4.42 1ohnA8 THR 15 HB -0.02 0.05 -0.32 -0.04 4.32 3.99 1ohnA8 THR 15 HG23 -0.02 -0.02 -0.40 -0.04 1.22 0.74 1ohnA8 VAL 16 H -0.16 0.28 0.15 -0.55 8.24 7.96 1ohnA8 VAL 16 HA -1.48 0.13 0.37 -0.75 4.13 2.39 1ohnA8 VAL 16 HB -1.35 -0.02 0.05 -0.04 2.12 0.76 1ohnA8 VAL 16 HG13 -1.09 -0.04 0.01 -0.04 0.97 -0.19 1ohnA8 VAL 16 HG23 -0.56 0.05 -0.10 -0.04 0.95 0.30 1ohnA8 ASP 17 H -0.69 0.27 0.07 -0.55 8.40 7.50 1ohnA8 ASP 17 HA -0.08 0.07 0.30 -0.75 4.63 4.16 1ohnA8 ASP 17 HB2 0.04 -0.05 0.18 -0.04 2.71 2.84 1ohnA8 ASP 17 HB3 -0.07 0.10 0.09 -0.04 2.70 2.79 1ohnA8 TRP 18 H -0.14 0.08 -0.59 -0.55 7.97 6.77 1ohnA8 TRP 18 HA -0.08 0.11 0.46 -0.75 4.62 4.36 1ohnA8 TRP 18 HB2 -0.09 -0.03 0.13 -0.04 3.23 3.21 1ohnA8 TRP 18 HB3 -0.09 0.05 0.05 -0.04 3.23 3.21 1ohnA8 TRP 18 HD1 -0.12 0.07 -0.19 -0.04 7.22 6.94 1ohnA8 TRP 18 HE1 -0.11 0.03 -0.03 -0.04 10.20 10.05 1ohnA8 TRP 18 HE3 -0.07 0.00 -0.01 -0.04 7.59 7.47 1ohnA8 TRP 18 HZ2 -0.08 0.04 -0.03 -0.04 7.44 7.33 1ohnA8 TRP 18 HZ3 -0.06 0.02 -0.01 -0.04 7.13 7.04 1ohnA8 TRP 18 HH2 -0.06 0.03 -0.02 -0.04 7.19 7.10 1ohnA8 GLY 19 H 0.22 0.28 -0.47 -0.55 8.43 7.91 1ohnA8 GLY 19 HA2 0.06 0.09 0.28 -0.51 4.01 3.93 1ohnA8 GLY 19 HA3 0.08 0.06 0.27 -0.51 4.01 3.91 1ohnA8 THR 20 H 0.02 0.22 -0.09 -0.55 8.28 7.88 1ohnA8 THR 20 HA -0.02 0.08 0.49 -0.75 4.39 4.18 1ohnA8 THR 20 HB 0.01 0.05 0.06 -0.04 4.32 4.39 1ohnA8 THR 20 HG23 0.00 0.01 0.01 -0.04 1.22 1.21 1ohnA8 ALA 21 H -0.01 0.26 -0.12 -0.55 8.40 7.98 1ohnA8 ALA 21 HA -0.04 0.07 0.54 -0.75 4.34 4.16 1ohnA8 ALA 21 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 1ohnA8 ILE 22 H -0.24 0.50 0.00 -0.55 8.25 7.96 1ohnA8 ILE 22 HA -0.41 0.05 0.46 -0.75 4.18 3.53 1ohnA8 ILE 22 HB -0.51 0.01 0.08 -0.04 1.89 1.42 1ohnA8 ILE 22 HG12 -0.34 0.01 -0.16 -0.04 1.49 0.96 1ohnA8 ILE 22 HG13 -0.24 0.11 -0.12 -0.04 1.21 0.91 1ohnA8 ILE 22 HG23 -1.03 0.02 -0.00 -0.04 0.93 -0.13 1ohnA8 ILE 22 HD13 -0.46 -0.01 -0.06 -0.04 0.88 0.31 1ohnA8 GLY 23 H -0.13 0.37 -0.31 -0.55 8.43 7.81 1ohnA8 GLY 23 HA2 -0.07 0.07 0.33 -0.51 4.01 3.83 1ohnA8 GLY 23 HA3 -0.11 0.03 0.49 -0.51 4.01 3.91 1ohnA8 ASN 24 H -0.07 0.58 -0.04 -0.55 8.53 8.46 1ohnA8 ASN 24 HA 0.04 0.00 0.51 -0.75 4.76 4.56 1ohnA8 ASN 24 HB2 0.04 0.02 0.17 -0.04 2.88 3.06 1ohnA8 ASN 24 HB3 0.02 0.11 0.22 -0.04 2.79 3.10 1ohnA8 ASN 24 HD21 0.09 -0.01 0.06 -0.04 7.03 7.13 1ohnA8 ASN 24 HD22 0.15 -0.00 0.01 -0.04 7.74 7.86 1ohnA8 ILE 25 H -0.27 0.53 -0.12 -0.55 8.25 7.85 1ohnA8 ILE 25 HA -1.30 -0.01 0.48 -0.75 4.18 2.60 1ohnA8 ILE 25 HB -0.54 0.02 0.19 -0.04 1.89 1.52 1ohnA8 ILE 25 HG12 -1.95 -0.03 -0.06 -0.04 1.49 -0.59 1ohnA8 ILE 25 HG13 -0.72 0.02 0.03 -0.04 1.21 0.50 1ohnA8 ILE 25 HG23 -0.79 -0.01 -0.06 -0.04 0.93 0.02 1ohnA8 ILE 25 HD13 -0.53 -0.04 -0.07 -0.04 0.88 0.20 1ohnA8 GLY 26 H -0.27 0.63 -0.05 -0.55 8.43 8.19 1ohnA8 GLY 26 HA2 -0.14 0.06 0.34 -0.51 4.01 3.76 1ohnA8 GLY 26 HA3 -0.18 0.00 0.35 -0.51 4.01 3.66 1ohnA8 ASN 27 H -0.05 0.60 -0.11 -0.55 8.53 8.42 1ohnA8 ASN 27 HA 0.02 0.01 0.41 -0.75 4.76 4.45 1ohnA8 ASN 27 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 1ohnA8 ASN 27 HB3 0.05 0.04 0.21 -0.04 2.79 3.04 1ohnA8 ASN 27 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1ohnA8 ASN 27 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 1ohnA8 ASN 28 H 0.16 0.58 0.02 -0.55 8.53 8.74 1ohnA8 ASN 28 HA 0.20 0.02 0.42 -0.75 4.76 4.64 1ohnA8 ASN 28 HB2 0.24 -0.03 0.12 -0.04 2.88 3.16 1ohnA8 ASN 28 HB3 0.59 0.13 0.15 -0.04 2.79 3.62 1ohnA8 ASN 28 HD21 -0.13 0.01 -0.06 -0.04 7.03 6.81 1ohnA8 ASN 28 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1ohnA8 ALA 29 H 0.14 0.63 -0.09 -0.55 8.40 8.53 1ohnA8 ALA 29 HA 0.17 -0.04 0.65 -0.75 4.34 4.37 1ohnA8 ALA 29 HB3 -0.24 0.01 0.20 -0.04 1.41 1.34 1ohnA8 ALA 30 H 0.06 0.54 -0.06 -0.55 8.40 8.39 1ohnA8 ALA 30 HA 0.08 -0.01 0.38 -0.75 4.34 4.04 1ohnA8 ALA 30 HB3 0.03 0.01 0.14 -0.04 1.41 1.56 1ohnA8 ALA 31 H 0.15 0.30 -0.22 -0.55 8.40 8.07 1ohnA8 ALA 31 HA 0.08 0.06 0.57 -0.75 4.34 4.29 1ohnA8 ALA 31 HB3 0.09 -0.02 0.07 -0.04 1.41 1.51 1ohnA8 ASN 32 H 0.29 0.35 -0.05 -0.55 8.53 8.56 1ohnA8 ASN 32 HA 0.02 0.12 0.85 -0.75 4.76 5.00 1ohnA8 ASN 32 HB2 0.08 -0.06 -0.14 -0.04 2.88 2.72 1ohnA8 ASN 32 HB3 0.25 0.09 0.07 -0.04 2.79 3.17 1ohnA8 ASN 32 HD21 -0.05 0.06 0.03 -0.04 7.03 7.03 1ohnA8 ASN 32 HD22 -0.15 -0.06 0.03 -0.04 7.74 7.52 1ohnA8 TRP 33 H 0.53 0.46 0.25 -0.55 7.97 8.65 1ohnA8 TRP 33 HA 0.02 0.07 0.76 -0.75 4.62 4.72 1ohnA8 TRP 33 HB2 0.06 0.26 0.22 -0.04 3.23 3.72 1ohnA8 TRP 33 HB3 0.04 -0.24 0.08 -0.04 3.23 3.08 1ohnA8 TRP 33 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 1ohnA8 TRP 33 HE1 0.08 0.03 -0.04 -0.04 10.20 10.22 1ohnA8 TRP 33 HE3 0.11 0.11 0.08 -0.04 7.59 7.86 1ohnA8 TRP 33 HZ2 0.06 -0.03 -0.07 -0.04 7.44 7.36 1ohnA8 TRP 33 HZ3 -0.08 0.00 -0.15 -0.04 7.13 6.86 1ohnA8 TRP 33 HH2 -0.50 -0.03 -0.07 -0.04 7.19 6.54 1ohnA8 ALA 34 H 0.18 0.12 0.12 -0.55 8.40 8.28 1ohnA8 ALA 34 HA 0.07 0.20 0.47 -0.75 4.34 4.33 1ohnA8 ALA 34 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 1ohnA8 THR 35 H 0.22 0.07 -0.58 -0.55 8.28 7.44 1ohnA8 THR 35 HA 0.09 0.02 0.17 -0.75 4.39 3.91 1ohnA8 THR 35 HB 0.03 -0.04 0.14 -0.04 4.32 4.42 1ohnA8 THR 35 HG23 0.08 0.05 -0.10 -0.04 1.22 1.21 1ohnA8 GLY 36 H 0.10 -0.08 -0.62 -0.55 8.43 7.28 1ohnA8 GLY 36 HA2 0.05 -0.02 0.27 -0.51 4.01 3.79 1ohnA8 GLY 36 HA3 0.03 0.20 0.55 -0.51 4.01 4.28 1ohnA8 GLY 37 H 0.03 0.18 0.12 -0.55 8.43 8.21 1ohnA8 GLY 37 HA2 0.02 0.06 0.34 -0.51 4.01 3.93 1ohnA8 GLY 37 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 1ohnA8 ASN 38 H 0.07 -0.03 -0.57 -0.55 8.53 7.45 1ohnA8 ASN 38 HA 0.09 0.12 0.42 -0.75 4.76 4.62 1ohnA8 ASN 38 HB2 0.17 0.04 0.10 -0.04 2.88 3.15 1ohnA8 ASN 38 HB3 0.09 -0.00 0.04 -0.04 2.79 2.87 1ohnA8 ASN 38 HD21 0.07 0.04 -0.03 -0.04 7.03 7.06 1ohnA8 ASN 38 HD22 0.09 -0.02 -0.06 -0.04 7.74 7.70 1ohnA8 ALA 39 H 0.04 0.16 -0.85 -0.55 8.40 7.20 1ohnA8 ALA 39 HA -0.05 -0.07 0.24 -0.75 4.34 3.71 1ohnA8 ALA 39 HB3 -0.05 0.03 0.00 -0.04 1.41 1.35 1ohnA8 GLY 40 H -0.40 0.21 0.23 -0.55 8.43 7.92 1ohnA8 GLY 40 HA2 -0.16 0.03 0.35 -0.51 4.01 3.72 1ohnA8 GLY 40 HA3 -0.22 0.04 0.40 -0.51 4.01 3.72 1ohnA8 TRP 41 H -0.53 0.11 0.13 -0.55 7.97 7.12 1ohnA8 TRP 41 HA -0.21 0.08 0.36 -0.75 4.62 4.09 1ohnA8 TRP 41 HB2 -0.02 0.03 0.13 -0.04 3.23 3.33 1ohnA8 TRP 41 HB3 -0.19 0.03 0.03 -0.04 3.23 3.06 1ohnA8 TRP 41 HD1 -0.02 0.17 -0.16 -0.04 7.22 7.17 1ohnA8 TRP 41 HE1 -0.02 -0.02 -0.22 -0.04 10.20 9.90 1ohnA8 TRP 41 HE3 -1.12 0.02 0.04 -0.04 7.59 6.49 1ohnA8 TRP 41 HZ2 -0.02 -0.02 -0.11 -0.04 7.44 7.25 1ohnA8 TRP 41 HZ3 -0.11 -0.01 -0.02 -0.04 7.13 6.94 1ohnA8 TRP 41 HH2 -0.01 0.08 -0.16 -0.04 7.19 7.05 1ohnA8 ASN 42 H 0.08 0.25 0.16 -0.55 8.53 8.48 1ohnA8 ASN 42 HA -0.55 0.15 0.47 -0.75 4.76 4.07 1ohnA8 ASN 42 HB2 -0.23 0.08 -0.10 -0.04 2.88 2.59 1ohnA8 ASN 42 HB3 -0.09 0.01 0.01 -0.04 2.79 2.68 1ohnA8 ASN 42 HD21 -0.38 0.12 0.10 -0.04 7.03 6.83 1ohnA8 ASN 42 HD22 -0.25 -0.01 0.03 -0.04 7.74 7.46 1ohnA8 LYS 43 H -0.14 0.19 0.01 -0.55 8.42 7.93 1ohnA8 LYS 43 HA 0.10 0.20 0.53 -0.75 4.32 4.40 1ohnA8 LYS 43 HB2 0.14 0.03 0.03 -0.04 1.87 2.03 1ohnA8 LYS 43 HB3 0.35 0.08 -0.17 -0.04 1.79 2.01 1ohnA8 LYS 43 HG2 0.15 0.00 -0.15 -0.04 1.46 1.42 1ohnA8 LYS 43 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.38 1ohnA8 LYS 43 HD2 0.27 0.03 -0.04 -0.04 1.69 1.91 1ohnA8 LYS 43 HD3 0.12 0.00 -0.02 -0.04 1.68 1.75 1ohnA8 LYS 43 HE2 0.10 0.02 0.00 -0.04 2.99 3.07 1ohnA8 LYS 43 HE3 0.08 0.01 -0.00 -0.04 2.99 3.04