============================================================================= 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 21.111 0.407 -1.317 -99.200 -91.000 TYR 3 0.840 16.860 -4.272 -4.987 -99.200 -91.000 HIS 8 0.900 12.568 1.160 -1.998 -99.200 -91.000 HIS 12 0.900 6.564 1.429 12.053 -99.200 -91.000 TRP 18 1.040 3.446 0.896 0.061 -99.200 -91.000 TRP6 18 1.020 2.735 -0.496 1.880 -99.200 -91.000 TRP 33 1.040 -16.400 3.528 5.184 -99.200 -91.000 TRP6 33 1.020 -16.989 5.553 4.018 -99.200 -91.000 TRP 41 1.040 -5.781 -4.044 0.522 -99.200 -91.000 TRP6 41 1.020 -7.978 -3.236 1.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA7 LYS 1 HA -0.48 -0.07 0.15 -0.75 4.32 3.17 1ohnA7 LYS 1 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 1ohnA7 LYS 1 HB3 -0.00 -0.05 -0.12 -0.04 1.79 1.58 1ohnA7 LYS 1 HG2 -0.35 -0.12 -0.02 -0.04 1.46 0.93 1ohnA7 LYS 1 HG3 -0.46 0.02 0.04 -0.04 1.46 1.02 1ohnA7 LYS 1 HD2 -0.10 0.01 0.04 -0.04 1.69 1.60 1ohnA7 LYS 1 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 1ohnA7 LYS 1 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.87 1ohnA7 LYS 1 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.92 1ohnA7 TYR 2 H -0.81 0.05 0.02 -0.55 8.29 7.00 1ohnA7 TYR 2 HA 0.06 0.06 0.11 -0.75 4.56 4.04 1ohnA7 TYR 2 HB2 -0.06 -0.12 0.18 -0.04 3.06 3.02 1ohnA7 TYR 2 HB3 0.19 0.02 0.04 -0.04 2.98 3.19 1ohnA7 TYR 2 HD2 -0.02 0.01 0.03 -0.04 7.15 7.12 1ohnA7 TYR 2 HE2 -0.00 0.02 0.01 -0.04 6.85 6.84 1ohnA7 TYR 3 H -0.28 0.06 0.11 -0.55 8.29 7.63 1ohnA7 TYR 3 HA 0.06 0.22 0.82 -0.75 4.56 4.91 1ohnA7 TYR 3 HB2 0.01 -0.04 0.07 -0.04 3.06 3.07 1ohnA7 TYR 3 HB3 0.03 0.06 -0.23 -0.04 2.98 2.80 1ohnA7 TYR 3 HD2 -0.00 -0.03 -0.10 -0.04 7.15 6.98 1ohnA7 TYR 3 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.72 1ohnA7 GLY 4 H 0.22 0.15 0.15 -0.55 8.43 8.41 1ohnA7 GLY 4 HA2 0.05 -0.01 0.19 -0.51 4.01 3.72 1ohnA7 GLY 4 HA3 0.14 0.07 0.34 -0.51 4.01 4.04 1ohnA7 ASN 5 H 0.00 0.10 0.18 -0.55 8.53 8.26 1ohnA7 ASN 5 HA -0.04 0.10 0.75 -0.75 4.76 4.82 1ohnA7 ASN 5 HB2 0.01 0.03 0.13 -0.04 2.88 3.01 1ohnA7 ASN 5 HB3 -0.02 -0.04 0.21 -0.04 2.79 2.90 1ohnA7 ASN 5 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.87 1ohnA7 ASN 5 HD22 -0.07 0.05 -0.05 -0.04 7.74 7.62 1ohnA7 GLY 6 H -0.09 0.07 0.12 -0.55 8.43 8.00 1ohnA7 GLY 6 HA2 -0.10 0.05 0.27 -0.51 4.01 3.73 1ohnA7 GLY 6 HA3 -0.12 0.10 0.13 -0.51 4.01 3.61 1ohnA7 VAL 7 H -0.28 0.05 -0.25 -0.55 8.24 7.21 1ohnA7 VAL 7 HA -0.18 0.08 0.40 -0.75 4.13 3.67 1ohnA7 VAL 7 HB -0.64 0.25 0.02 -0.04 2.12 1.71 1ohnA7 VAL 7 HG13 -0.15 -0.02 -0.03 -0.04 0.97 0.73 1ohnA7 VAL 7 HG23 -0.80 -0.04 0.00 -0.04 0.95 0.07 1ohnA7 HIS 8 H -0.19 0.19 -0.39 -0.55 8.41 7.47 1ohnA7 HIS 8 HA -0.13 0.06 0.11 -0.75 4.63 3.93 1ohnA7 HIS 8 HB2 -0.18 0.13 0.08 -0.04 3.26 3.25 1ohnA7 HIS 8 HB3 -0.14 -0.11 -0.29 -0.04 3.20 2.62 1ohnA7 HIS 8 HD2 -0.10 -0.03 -0.27 -0.04 6.97 6.53 1ohnA7 HIS 8 HE1 0.01 -0.13 -0.15 -0.04 7.75 7.44 1ohnA7 CYS 9 H -0.03 0.36 0.25 -0.55 8.50 8.53 1ohnA7 CYS 9 HA -0.03 0.06 0.41 -0.75 4.58 4.26 1ohnA7 CYS 9 HB2 -0.02 0.04 -0.16 -0.04 2.97 2.79 1ohnA7 CYS 9 HB3 -0.05 -0.07 0.04 -0.04 2.97 2.85 1ohnA7 GLY 10 H -0.10 0.49 -0.00 -0.55 8.43 8.28 1ohnA7 GLY 10 HA2 -0.08 0.15 0.51 -0.51 4.01 4.08 1ohnA7 GLY 10 HA3 -0.11 0.06 0.29 -0.51 4.01 3.74 1ohnA7 LYS 11 H -0.11 0.18 0.10 -0.55 8.42 8.05 1ohnA7 LYS 11 HA -0.19 0.06 0.41 -0.75 4.32 3.85 1ohnA7 LYS 11 HB2 -0.27 0.09 0.03 -0.04 1.87 1.68 1ohnA7 LYS 11 HB3 -0.55 0.04 0.04 -0.04 1.79 1.28 1ohnA7 LYS 11 HG2 -0.13 0.01 0.06 -0.04 1.46 1.35 1ohnA7 LYS 11 HG3 -0.11 -0.02 -0.07 -0.04 1.46 1.23 1ohnA7 LYS 11 HD2 -0.11 0.00 -0.00 -0.04 1.69 1.54 1ohnA7 LYS 11 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 1ohnA7 LYS 11 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.91 1ohnA7 LYS 11 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1ohnA7 HIS 12 H -0.13 0.64 0.45 -0.55 8.41 8.83 1ohnA7 HIS 12 HA 0.06 0.18 0.69 -0.75 4.63 4.80 1ohnA7 HIS 12 HB2 0.02 0.00 0.06 -0.04 3.26 3.31 1ohnA7 HIS 12 HB3 0.05 0.03 0.11 -0.04 3.20 3.34 1ohnA7 HIS 12 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 1ohnA7 HIS 12 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1ohnA7 SER 13 H -0.05 0.16 -0.34 -0.55 8.46 7.68 1ohnA7 SER 13 HA -0.20 0.05 0.34 -0.75 4.49 3.94 1ohnA7 SER 13 HB2 -0.01 0.18 -0.16 -0.04 3.95 3.92 1ohnA7 SER 13 HB3 -1.00 -0.06 0.16 -0.04 3.93 2.98 1ohnA7 CYS 14 H 0.02 0.12 -0.16 -0.55 8.50 7.93 1ohnA7 CYS 14 HA 0.09 0.14 0.03 -0.75 4.58 4.09 1ohnA7 CYS 14 HB2 0.04 0.04 0.08 -0.04 2.97 3.09 1ohnA7 CYS 14 HB3 0.08 -0.01 -0.01 -0.04 2.97 2.99 1ohnA7 THR 15 H -0.06 0.03 -0.38 -0.55 8.28 7.32 1ohnA7 THR 15 HA -0.04 0.18 0.67 -0.75 4.39 4.45 1ohnA7 THR 15 HB -0.04 0.02 -0.27 -0.04 4.32 3.99 1ohnA7 THR 15 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 1ohnA7 VAL 16 H -0.19 0.27 0.01 -0.55 8.24 7.79 1ohnA7 VAL 16 HA -0.26 0.11 0.42 -0.75 4.13 3.64 1ohnA7 VAL 16 HB -1.41 0.02 0.13 -0.04 2.12 0.81 1ohnA7 VAL 16 HG13 -0.39 -0.03 0.13 -0.04 0.97 0.65 1ohnA7 VAL 16 HG23 -0.47 0.01 0.12 -0.04 0.95 0.57 1ohnA7 ASP 17 H -0.07 0.29 0.22 -0.55 8.40 8.29 1ohnA7 ASP 17 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1ohnA7 ASP 17 HB2 0.05 0.12 0.16 -0.04 2.71 3.00 1ohnA7 ASP 17 HB3 0.07 -0.05 0.05 -0.04 2.70 2.73 1ohnA7 TRP 18 H 0.21 0.16 -0.72 -0.55 7.97 7.07 1ohnA7 TRP 18 HA -0.01 0.05 0.40 -0.75 4.62 4.31 1ohnA7 TRP 18 HB2 -0.01 -0.06 0.16 -0.04 3.23 3.27 1ohnA7 TRP 18 HB3 0.01 0.01 0.07 -0.04 3.23 3.27 1ohnA7 TRP 18 HD1 -0.04 0.12 -0.17 -0.04 7.22 7.09 1ohnA7 TRP 18 HE1 -0.03 0.12 -0.03 -0.04 10.20 10.23 1ohnA7 TRP 18 HE3 0.02 -0.04 0.01 -0.04 7.59 7.54 1ohnA7 TRP 18 HZ2 0.00 0.13 -0.01 -0.04 7.44 7.52 1ohnA7 TRP 18 HZ3 0.04 0.05 -0.01 -0.04 7.13 7.17 1ohnA7 TRP 18 HH2 0.02 0.03 -0.06 -0.04 7.19 7.15 1ohnA7 GLY 19 H 0.27 0.28 -0.64 -0.55 8.43 7.79 1ohnA7 GLY 19 HA2 0.04 0.12 0.24 -0.51 4.01 3.91 1ohnA7 GLY 19 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1ohnA7 THR 20 H 0.01 0.20 -0.16 -0.55 8.28 7.79 1ohnA7 THR 20 HA -0.06 0.11 0.66 -0.75 4.39 4.35 1ohnA7 THR 20 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1ohnA7 THR 20 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1ohnA7 ALA 21 H -0.03 0.28 -0.07 -0.55 8.40 8.03 1ohnA7 ALA 21 HA -0.09 0.06 0.58 -0.75 4.34 4.14 1ohnA7 ALA 21 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 1ohnA7 ILE 22 H -0.37 0.53 -0.01 -0.55 8.25 7.85 1ohnA7 ILE 22 HA -0.54 0.02 0.43 -0.75 4.18 3.34 1ohnA7 ILE 22 HB -0.58 0.02 0.05 -0.04 1.89 1.34 1ohnA7 ILE 22 HG12 -0.51 0.01 -0.17 -0.04 1.49 0.78 1ohnA7 ILE 22 HG13 -0.31 0.12 -0.10 -0.04 1.21 0.87 1ohnA7 ILE 22 HG23 -1.49 0.02 -0.02 -0.04 0.93 -0.61 1ohnA7 ILE 22 HD13 -0.40 0.01 -0.08 -0.04 0.88 0.37 1ohnA7 GLY 23 H -0.21 0.28 -0.43 -0.55 8.43 7.52 1ohnA7 GLY 23 HA2 -0.13 0.09 0.32 -0.51 4.01 3.78 1ohnA7 GLY 23 HA3 -0.18 0.05 0.52 -0.51 4.01 3.90 1ohnA7 ASN 24 H -0.16 0.57 -0.04 -0.55 8.53 8.36 1ohnA7 ASN 24 HA -0.12 0.00 0.47 -0.75 4.76 4.36 1ohnA7 ASN 24 HB2 -0.08 0.04 0.18 -0.04 2.88 2.97 1ohnA7 ASN 24 HB3 -0.13 0.10 0.25 -0.04 2.79 2.97 1ohnA7 ASN 24 HD21 -0.05 0.00 0.05 -0.04 7.03 6.99 1ohnA7 ASN 24 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.67 1ohnA7 ILE 25 H -0.34 0.67 -0.08 -0.55 8.25 7.94 1ohnA7 ILE 25 HA -0.54 0.00 0.40 -0.75 4.18 3.30 1ohnA7 ILE 25 HB -0.67 0.07 0.11 -0.04 1.89 1.36 1ohnA7 ILE 25 HG12 -1.68 -0.01 -0.06 -0.04 1.49 -0.31 1ohnA7 ILE 25 HG13 -0.57 0.07 0.01 -0.04 1.21 0.68 1ohnA7 ILE 25 HG23 -1.34 -0.00 -0.14 -0.04 0.93 -0.58 1ohnA7 ILE 25 HD13 -0.84 -0.04 -0.17 -0.04 0.88 -0.21 1ohnA7 GLY 26 H -0.34 0.50 -0.22 -0.55 8.43 7.83 1ohnA7 GLY 26 HA2 -0.23 0.12 0.33 -0.51 4.01 3.71 1ohnA7 GLY 26 HA3 -0.28 -0.00 0.39 -0.51 4.01 3.61 1ohnA7 ASN 27 H -0.19 0.59 -0.13 -0.55 8.53 8.26 1ohnA7 ASN 27 HA -0.13 0.02 0.45 -0.75 4.76 4.35 1ohnA7 ASN 27 HB2 -0.10 0.04 0.11 -0.04 2.88 2.89 1ohnA7 ASN 27 HB3 -0.11 0.09 0.20 -0.04 2.79 2.93 1ohnA7 ASN 27 HD21 -0.05 0.02 -0.09 -0.04 7.03 6.87 1ohnA7 ASN 27 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.57 1ohnA7 ASN 28 H -0.15 0.69 -0.08 -0.55 8.53 8.44 1ohnA7 ASN 28 HA -0.04 -0.00 0.47 -0.75 4.76 4.44 1ohnA7 ASN 28 HB2 -0.05 0.07 0.11 -0.04 2.88 2.97 1ohnA7 ASN 28 HB3 -0.10 0.11 0.14 -0.04 2.79 2.90 1ohnA7 ASN 28 HD21 0.19 0.09 -0.09 -0.04 7.03 7.17 1ohnA7 ASN 28 HD22 0.17 -0.05 -0.08 -0.04 7.74 7.74 1ohnA7 ALA 29 H -0.22 0.69 -0.10 -0.55 8.40 8.23 1ohnA7 ALA 29 HA -0.20 -0.20 0.60 -0.75 4.34 3.78 1ohnA7 ALA 29 HB3 -0.33 0.05 0.09 -0.04 1.41 1.18 1ohnA7 ALA 30 H -0.29 0.54 -0.13 -0.55 8.40 7.97 1ohnA7 ALA 30 HA -0.64 0.03 0.49 -0.75 4.34 3.47 1ohnA7 ALA 30 HB3 -0.18 0.02 0.12 -0.04 1.41 1.33 1ohnA7 ALA 31 H -0.08 0.32 -0.17 -0.55 8.40 7.91 1ohnA7 ALA 31 HA 0.07 0.08 0.50 -0.75 4.34 4.23 1ohnA7 ALA 31 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1ohnA7 ASN 32 H 0.11 0.47 0.09 -0.55 8.53 8.64 1ohnA7 ASN 32 HA 0.26 0.20 0.71 -0.75 4.76 5.18 1ohnA7 ASN 32 HB2 0.12 -0.03 0.13 -0.04 2.88 3.06 1ohnA7 ASN 32 HB3 0.11 0.10 -0.21 -0.04 2.79 2.75 1ohnA7 ASN 32 HD21 0.06 0.05 -0.07 -0.04 7.03 7.03 1ohnA7 ASN 32 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.73 1ohnA7 TRP 33 H 0.31 0.47 0.09 -0.55 7.97 8.29 1ohnA7 TRP 33 HA 0.03 0.14 0.44 -0.75 4.62 4.49 1ohnA7 TRP 33 HB2 0.02 0.05 -0.27 -0.04 3.23 2.99 1ohnA7 TRP 33 HB3 0.03 -0.06 0.21 -0.04 3.23 3.37 1ohnA7 TRP 33 HD1 0.02 -0.04 0.02 -0.04 7.22 7.18 1ohnA7 TRP 33 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.13 1ohnA7 TRP 33 HE3 0.01 -0.16 -0.20 -0.04 7.59 7.19 1ohnA7 TRP 33 HZ2 -0.00 -0.05 -0.01 -0.04 7.44 7.34 1ohnA7 TRP 33 HZ3 -0.00 0.15 -0.04 -0.04 7.13 7.20 1ohnA7 TRP 33 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.12 1ohnA7 ALA 34 H 0.13 0.30 -0.25 -0.55 8.40 8.03 1ohnA7 ALA 34 HA 0.19 0.08 0.16 -0.75 4.34 4.02 1ohnA7 ALA 34 HB3 0.32 0.07 -0.01 -0.04 1.41 1.74 1ohnA7 THR 35 H 0.16 0.30 -0.42 -0.55 8.28 7.77 1ohnA7 THR 35 HA 0.10 0.17 0.28 -0.75 4.39 4.19 1ohnA7 THR 35 HB 0.05 0.03 0.17 -0.04 4.32 4.54 1ohnA7 THR 35 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 1ohnA7 GLY 36 H 0.16 0.45 -0.40 -0.55 8.43 8.09 1ohnA7 GLY 36 HA2 0.06 0.13 0.76 -0.51 4.01 4.45 1ohnA7 GLY 36 HA3 0.11 0.04 0.32 -0.51 4.01 3.97 1ohnA7 GLY 37 H 0.10 0.23 -0.08 -0.55 8.43 8.14 1ohnA7 GLY 37 HA2 0.02 0.15 0.73 -0.51 4.01 4.40 1ohnA7 GLY 37 HA3 0.07 -0.03 0.35 -0.51 4.01 3.89 1ohnA7 ASN 38 H 0.01 0.12 -0.20 -0.55 8.53 7.91 1ohnA7 ASN 38 HA -0.10 0.09 0.35 -0.75 4.76 4.35 1ohnA7 ASN 38 HB2 -0.00 0.04 -0.02 -0.04 2.88 2.86 1ohnA7 ASN 38 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.71 1ohnA7 ASN 38 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.91 1ohnA7 ASN 38 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.62 1ohnA7 ALA 39 H -0.00 0.28 -0.16 -0.55 8.40 7.97 1ohnA7 ALA 39 HA 0.02 0.01 0.43 -0.75 4.34 4.04 1ohnA7 ALA 39 HB3 0.20 -0.02 -0.06 -0.04 1.41 1.49 1ohnA7 GLY 40 H 0.02 0.07 0.14 -0.55 8.43 8.12 1ohnA7 GLY 40 HA2 -0.04 0.00 0.29 -0.51 4.01 3.76 1ohnA7 GLY 40 HA3 -0.24 0.13 0.38 -0.51 4.01 3.76 1ohnA7 TRP 41 H -0.35 0.29 0.20 -0.55 7.97 7.56 1ohnA7 TRP 41 HA 0.01 0.10 0.36 -0.75 4.62 4.33 1ohnA7 TRP 41 HB2 -0.02 -0.14 0.13 -0.04 3.23 3.16 1ohnA7 TRP 41 HB3 -0.02 0.13 -0.09 -0.04 3.23 3.21 1ohnA7 TRP 41 HD1 -0.01 -0.00 -0.39 -0.04 7.22 6.78 1ohnA7 TRP 41 HE1 -0.03 0.02 -0.18 -0.04 10.20 9.97 1ohnA7 TRP 41 HE3 -0.03 -0.03 -0.43 -0.04 7.59 7.06 1ohnA7 TRP 41 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.29 1ohnA7 TRP 41 HZ3 -0.03 -0.12 -0.12 -0.04 7.13 6.82 1ohnA7 TRP 41 HH2 -0.04 -0.04 -0.06 -0.04 7.19 7.02 1ohnA7 ASN 42 H 0.42 0.12 0.06 -0.55 8.53 8.58 1ohnA7 ASN 42 HA 0.16 0.10 0.47 -0.75 4.76 4.74 1ohnA7 ASN 42 HB2 0.25 0.02 0.13 -0.04 2.88 3.24 1ohnA7 ASN 42 HB3 0.20 -0.00 0.11 -0.04 2.79 3.07 1ohnA7 ASN 42 HD21 0.35 0.06 0.14 -0.04 7.03 7.53 1ohnA7 ASN 42 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 1ohnA7 LYS 43 H 0.01 0.60 0.19 -0.55 8.42 8.66 1ohnA7 LYS 43 HA 0.10 0.14 0.42 -0.75 4.32 4.23 1ohnA7 LYS 43 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 1ohnA7 LYS 43 HB3 0.11 0.04 -0.16 -0.04 1.79 1.74 1ohnA7 LYS 43 HG2 -0.75 -0.10 -0.24 -0.04 1.46 0.33 1ohnA7 LYS 43 HG3 -0.34 0.03 0.03 -0.04 1.46 1.13 1ohnA7 LYS 43 HD2 -0.42 0.02 -0.01 -0.04 1.69 1.24 1ohnA7 LYS 43 HD3 -0.68 -0.04 -0.07 -0.04 1.68 0.85 1ohnA7 LYS 43 HE2 -2.30 -0.20 0.01 -0.04 2.99 0.46 1ohnA7 LYS 43 HE3 -0.79 -0.02 0.03 -0.04 2.99 2.17