============================================================================= 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 -16.452 -2.092 9.465 -99.200 -91.000 TYR 3 0.840 -13.024 3.851 0.390 -99.200 -91.000 HIS 8 0.900 -7.677 0.745 3.489 -99.200 -91.000 HIS 12 0.900 -19.317 -7.016 2.617 -99.200 -91.000 TRP 18 1.040 -3.786 -2.018 1.674 -99.200 -91.000 TRP6 18 1.020 -1.741 -2.001 2.920 -99.200 -91.000 TRP 33 1.040 15.176 2.750 5.873 -99.200 -91.000 TRP6 33 1.020 16.083 0.901 7.088 -99.200 -91.000 TRP 41 1.040 8.703 4.728 -4.254 -99.200 -91.000 TRP6 41 1.020 9.372 4.716 -1.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA7 LYS 1 HA -0.10 -0.12 0.12 -0.75 4.32 3.46 1ohmA7 LYS 1 HB2 -0.26 -0.05 -0.02 -0.04 1.87 1.49 1ohmA7 LYS 1 HB3 -0.21 -0.03 0.02 -0.04 1.79 1.53 1ohmA7 LYS 1 HG2 -0.46 0.02 -0.00 -0.04 1.46 0.97 1ohmA7 LYS 1 HG3 -1.64 0.07 -0.12 -0.04 1.46 -0.27 1ohmA7 LYS 1 HD2 -0.58 0.01 0.03 -0.04 1.69 1.11 1ohmA7 LYS 1 HD3 -0.50 -0.03 0.13 -0.04 1.68 1.23 1ohmA7 LYS 1 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.84 1ohmA7 LYS 1 HE3 -0.13 -0.04 -0.01 -0.04 2.99 2.78 1ohmA7 TYR 2 H -0.08 0.28 0.10 -0.55 8.29 8.04 1ohmA7 TYR 2 HA 0.04 -0.05 0.37 -0.75 4.56 4.17 1ohmA7 TYR 2 HB2 0.02 0.17 0.15 -0.04 3.06 3.36 1ohmA7 TYR 2 HB3 -0.01 -0.04 0.18 -0.04 2.98 3.06 1ohmA7 TYR 2 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 1ohmA7 TYR 2 HE2 0.03 -0.10 0.01 -0.04 6.85 6.75 1ohmA7 TYR 3 H 0.23 0.06 -0.22 -0.55 8.29 7.81 1ohmA7 TYR 3 HA 0.06 0.09 0.46 -0.75 4.56 4.42 1ohmA7 TYR 3 HB2 0.04 0.05 0.03 -0.04 3.06 3.14 1ohmA7 TYR 3 HB3 0.11 -0.04 0.11 -0.04 2.98 3.12 1ohmA7 TYR 3 HD2 0.06 0.01 -0.14 -0.04 7.15 7.04 1ohmA7 TYR 3 HE2 0.03 -0.08 -0.08 -0.04 6.85 6.68 1ohmA7 GLY 4 H 0.24 0.49 0.05 -0.55 8.43 8.66 1ohmA7 GLY 4 HA2 -0.01 0.04 0.06 -0.51 4.01 3.59 1ohmA7 GLY 4 HA3 0.10 -0.07 0.10 -0.51 4.01 3.63 1ohmA7 ASN 5 H 0.11 0.17 -0.14 -0.55 8.53 8.12 1ohmA7 ASN 5 HA -0.03 0.25 0.67 -0.75 4.76 4.90 1ohmA7 ASN 5 HB2 -0.09 0.15 -0.04 -0.04 2.88 2.86 1ohmA7 ASN 5 HB3 0.18 -0.21 0.12 -0.04 2.79 2.83 1ohmA7 ASN 5 HD21 -0.02 0.10 0.06 -0.04 7.03 7.13 1ohmA7 ASN 5 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1ohmA7 GLY 6 H 0.11 -0.02 0.13 -0.55 8.43 8.11 1ohmA7 GLY 6 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 1ohmA7 GLY 6 HA3 0.06 0.25 0.53 -0.51 4.01 4.34 1ohmA7 VAL 7 H 0.10 0.10 0.10 -0.55 8.24 7.99 1ohmA7 VAL 7 HA 0.06 -0.02 0.25 -0.75 4.13 3.68 1ohmA7 VAL 7 HB 0.02 0.00 0.13 -0.04 2.12 2.23 1ohmA7 VAL 7 HG13 0.06 0.02 -0.14 -0.04 0.97 0.88 1ohmA7 VAL 7 HG23 -0.41 -0.05 0.15 -0.04 0.95 0.60 1ohmA7 HIS 8 H -0.10 0.49 0.24 -0.55 8.41 8.49 1ohmA7 HIS 8 HA 0.12 0.05 0.43 -0.75 4.63 4.48 1ohmA7 HIS 8 HB2 0.12 0.00 -0.01 -0.04 3.26 3.33 1ohmA7 HIS 8 HB3 0.03 0.08 0.10 -0.04 3.20 3.36 1ohmA7 HIS 8 HD2 -0.28 0.03 -0.02 -0.04 6.97 6.66 1ohmA7 HIS 8 HE1 -0.76 0.03 0.07 -0.04 7.75 7.05 1ohmA7 CYS 9 H 0.17 0.05 0.08 -0.55 8.50 8.26 1ohmA7 CYS 9 HA 0.17 0.27 0.93 -0.75 4.58 5.19 1ohmA7 CYS 9 HB2 0.14 -0.26 0.09 -0.04 2.97 2.90 1ohmA7 CYS 9 HB3 0.20 0.01 -0.08 -0.04 2.97 3.06 1ohmA7 GLY 10 H 0.12 0.15 0.12 -0.55 8.43 8.28 1ohmA7 GLY 10 HA2 0.13 0.20 0.52 -0.51 4.01 4.36 1ohmA7 GLY 10 HA3 0.05 0.14 0.37 -0.51 4.01 4.06 1ohmA7 LYS 11 H 0.20 0.25 0.10 -0.55 8.42 8.41 1ohmA7 LYS 11 HA 0.08 0.13 0.42 -0.75 4.32 4.19 1ohmA7 LYS 11 HB2 0.11 0.02 0.14 -0.04 1.87 2.09 1ohmA7 LYS 11 HB3 0.14 0.03 0.06 -0.04 1.79 1.98 1ohmA7 LYS 11 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 1ohmA7 LYS 11 HG3 0.05 0.01 0.09 -0.04 1.46 1.57 1ohmA7 LYS 11 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1ohmA7 LYS 11 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1ohmA7 LYS 11 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 1ohmA7 LYS 11 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 1ohmA7 HIS 12 H 0.26 -0.01 -0.49 -0.55 8.41 7.63 1ohmA7 HIS 12 HA 0.05 0.17 0.41 -0.75 4.63 4.50 1ohmA7 HIS 12 HB2 0.11 -0.04 -0.05 -0.04 3.26 3.24 1ohmA7 HIS 12 HB3 0.08 -0.09 -0.11 -0.04 3.20 3.03 1ohmA7 HIS 12 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.87 1ohmA7 HIS 12 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1ohmA7 SER 13 H 0.11 0.33 -0.48 -0.55 8.46 7.88 1ohmA7 SER 13 HA 0.05 0.04 0.21 -0.75 4.49 4.04 1ohmA7 SER 13 HB2 0.00 0.15 -0.06 -0.04 3.95 4.01 1ohmA7 SER 13 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1ohmA7 CYS 14 H 0.13 -0.01 -0.49 -0.55 8.50 7.59 1ohmA7 CYS 14 HA 0.07 0.20 0.58 -0.75 4.58 4.67 1ohmA7 CYS 14 HB2 0.12 -0.14 -0.28 -0.04 2.97 2.63 1ohmA7 CYS 14 HB3 0.09 0.12 -0.17 -0.04 2.97 2.96 1ohmA7 THR 15 H 0.13 0.03 -0.16 -0.55 8.28 7.73 1ohmA7 THR 15 HA 0.19 -0.29 0.42 -0.75 4.39 3.96 1ohmA7 THR 15 HB 0.07 0.27 -0.22 -0.04 4.32 4.41 1ohmA7 THR 15 HG23 0.18 0.02 -0.06 -0.04 1.22 1.33 1ohmA7 VAL 16 H 0.03 0.92 0.46 -0.55 8.24 9.10 1ohmA7 VAL 16 HA -0.03 -0.11 0.91 -0.75 4.13 4.15 1ohmA7 VAL 16 HB -0.17 0.16 0.18 -0.04 2.12 2.25 1ohmA7 VAL 16 HG13 -0.54 -0.02 -0.09 -0.04 0.97 0.29 1ohmA7 VAL 16 HG23 -0.42 0.01 -0.12 -0.04 0.95 0.38 1ohmA7 ASP 17 H 0.10 0.05 -0.20 -0.55 8.40 7.80 1ohmA7 ASP 17 HA 0.02 0.27 0.58 -0.75 4.63 4.74 1ohmA7 ASP 17 HB2 0.06 -0.04 -0.05 -0.04 2.71 2.64 1ohmA7 ASP 17 HB3 0.08 -0.07 0.03 -0.04 2.70 2.70 1ohmA7 TRP 18 H 0.27 0.07 0.11 -0.55 7.97 7.87 1ohmA7 TRP 18 HA -0.03 0.11 0.30 -0.75 4.62 4.25 1ohmA7 TRP 18 HB2 -0.03 0.03 0.21 -0.04 3.23 3.40 1ohmA7 TRP 18 HB3 -0.11 0.02 0.15 -0.04 3.23 3.25 1ohmA7 TRP 18 HD1 -0.24 -0.04 0.34 -0.04 7.22 7.23 1ohmA7 TRP 18 HE1 0.04 0.05 0.05 -0.04 10.20 10.30 1ohmA7 TRP 18 HE3 0.00 -0.13 0.05 -0.04 7.59 7.47 1ohmA7 TRP 18 HZ2 0.05 0.03 -0.01 -0.04 7.44 7.47 1ohmA7 TRP 18 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.11 1ohmA7 TRP 18 HH2 0.01 0.06 -0.01 -0.04 7.19 7.21 1ohmA7 GLY 19 H -0.15 0.24 -0.76 -0.55 8.43 7.22 1ohmA7 GLY 19 HA2 -0.21 0.16 0.27 -0.51 4.01 3.72 1ohmA7 GLY 19 HA3 -0.33 0.08 0.53 -0.51 4.01 3.77 1ohmA7 THR 20 H -0.01 0.28 -0.13 -0.55 8.28 7.87 1ohmA7 THR 20 HA -0.01 0.12 0.60 -0.75 4.39 4.34 1ohmA7 THR 20 HB 0.05 0.01 0.05 -0.04 4.32 4.38 1ohmA7 THR 20 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1ohmA7 ALA 21 H 0.13 0.13 -0.35 -0.55 8.40 7.77 1ohmA7 ALA 21 HA 0.12 0.06 0.54 -0.75 4.34 4.31 1ohmA7 ALA 21 HB3 0.30 0.03 0.15 -0.04 1.41 1.85 1ohmA7 ILE 22 H 0.09 0.35 -0.06 -0.55 8.25 8.08 1ohmA7 ILE 22 HA 0.04 0.04 0.46 -0.75 4.18 3.97 1ohmA7 ILE 22 HB -0.15 0.12 0.20 -0.04 1.89 2.02 1ohmA7 ILE 22 HG12 -0.07 -0.01 0.06 -0.04 1.49 1.43 1ohmA7 ILE 22 HG13 -0.52 -0.02 0.03 -0.04 1.21 0.66 1ohmA7 ILE 22 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 1ohmA7 ILE 22 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1ohmA7 GLY 23 H -0.04 0.43 -0.19 -0.55 8.43 8.08 1ohmA7 GLY 23 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 1ohmA7 GLY 23 HA3 -0.08 0.03 0.44 -0.51 4.01 3.89 1ohmA7 CYS 24 H -0.02 0.57 -0.10 -0.55 8.50 8.40 1ohmA7 CYS 24 HA -0.09 0.02 0.39 -0.75 4.58 4.15 1ohmA7 CYS 24 HB2 0.03 0.06 0.15 -0.04 2.97 3.18 1ohmA7 CYS 24 HB3 0.05 0.04 0.27 -0.04 2.97 3.29 1ohmA7 ILE 25 H -0.06 0.63 0.03 -0.55 8.25 8.29 1ohmA7 ILE 25 HA -0.79 -0.06 0.44 -0.75 4.18 3.02 1ohmA7 ILE 25 HB -0.01 0.13 0.15 -0.04 1.89 2.13 1ohmA7 ILE 25 HG12 0.19 0.00 0.02 -0.04 1.49 1.67 1ohmA7 ILE 25 HG13 0.26 -0.05 0.04 -0.04 1.21 1.42 1ohmA7 ILE 25 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1ohmA7 ILE 25 HD13 0.31 0.01 0.01 -0.04 0.88 1.17 1ohmA7 GLY 26 H -0.16 0.59 -0.18 -0.55 8.43 8.14 1ohmA7 GLY 26 HA2 -0.14 0.08 0.34 -0.51 4.01 3.79 1ohmA7 GLY 26 HA3 -0.17 0.02 0.28 -0.51 4.01 3.62 1ohmA7 ASN 27 H -0.19 0.50 -0.09 -0.55 8.53 8.20 1ohmA7 ASN 27 HA -0.13 0.04 0.45 -0.75 4.76 4.37 1ohmA7 ASN 27 HB2 -0.11 0.01 0.13 -0.04 2.88 2.87 1ohmA7 ASN 27 HB3 -0.16 0.09 0.17 -0.04 2.79 2.84 1ohmA7 ASN 27 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.94 1ohmA7 ASN 27 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 1ohmA7 ASN 28 H -0.45 0.51 -0.05 -0.55 8.53 8.00 1ohmA7 ASN 28 HA -0.22 0.05 0.29 -0.75 4.76 4.13 1ohmA7 ASN 28 HB2 -1.69 0.10 0.08 -0.04 2.88 1.33 1ohmA7 ASN 28 HB3 -0.61 -0.11 -0.02 -0.04 2.79 2.02 1ohmA7 ASN 28 HD21 -0.44 0.52 0.11 -0.04 7.03 7.18 1ohmA7 ASN 28 HD22 -0.12 -0.04 -0.02 -0.04 7.74 7.52 1ohmA7 ALA 29 H -0.69 0.78 -0.02 -0.55 8.40 7.93 1ohmA7 ALA 29 HA 0.00 -0.10 0.51 -0.75 4.34 3.99 1ohmA7 ALA 29 HB3 -0.22 -0.06 -0.21 -0.04 1.41 0.88 1ohmA7 ALA 30 H -0.19 0.45 -0.33 -0.55 8.40 7.78 1ohmA7 ALA 30 HA -0.04 0.17 0.38 -0.75 4.34 4.09 1ohmA7 ALA 30 HB3 -0.08 0.02 0.17 -0.04 1.41 1.48 1ohmA7 ALA 31 H -0.06 0.33 -0.37 -0.55 8.40 7.75 1ohmA7 ALA 31 HA 0.03 0.08 0.66 -0.75 4.34 4.36 1ohmA7 ALA 31 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1ohmA7 ASN 32 H 0.08 0.28 -0.23 -0.55 8.53 8.11 1ohmA7 ASN 32 HA 0.16 0.18 0.72 -0.75 4.76 5.06 1ohmA7 ASN 32 HB2 0.31 0.01 0.12 -0.04 2.88 3.28 1ohmA7 ASN 32 HB3 0.27 -0.24 0.14 -0.04 2.79 2.93 1ohmA7 ASN 32 HD21 0.20 0.60 -0.02 -0.04 7.03 7.76 1ohmA7 ASN 32 HD22 0.24 -0.05 -0.14 -0.04 7.74 7.74 1ohmA7 TRP 33 H 0.21 0.54 -0.11 -0.55 7.97 8.07 1ohmA7 TRP 33 HA 0.03 0.08 0.37 -0.75 4.62 4.34 1ohmA7 TRP 33 HB2 0.05 0.24 0.37 -0.04 3.23 3.85 1ohmA7 TRP 33 HB3 0.08 -0.32 -0.23 -0.04 3.23 2.72 1ohmA7 TRP 33 HD1 0.07 0.16 -0.72 -0.04 7.22 6.69 1ohmA7 TRP 33 HE1 0.04 0.11 -0.10 -0.04 10.20 10.20 1ohmA7 TRP 33 HE3 0.02 0.09 -0.34 -0.04 7.59 7.32 1ohmA7 TRP 33 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.39 1ohmA7 TRP 33 HZ3 0.01 0.03 -0.08 -0.04 7.13 7.05 1ohmA7 TRP 33 HH2 0.01 0.01 -0.05 -0.04 7.19 7.13 1ohmA7 ALA 34 H -0.43 -0.17 0.03 -0.55 8.40 7.29 1ohmA7 ALA 34 HA -0.35 0.14 0.30 -0.75 4.34 3.67 1ohmA7 ALA 34 HB3 -1.37 0.03 -0.06 -0.04 1.41 -0.02 1ohmA7 THR 35 H -1.68 0.10 0.02 -0.55 8.28 6.17 1ohmA7 THR 35 HA -0.06 0.08 0.17 -0.75 4.39 3.83 1ohmA7 THR 35 HB 0.05 0.02 0.17 -0.04 4.32 4.52 1ohmA7 THR 35 HG23 -0.12 0.02 0.03 -0.04 1.22 1.10 1ohmA7 GLY 36 H 0.21 0.04 -0.03 -0.55 8.43 8.11 1ohmA7 GLY 36 HA2 0.40 0.18 0.10 -0.51 4.01 4.18 1ohmA7 GLY 36 HA3 0.46 0.02 0.37 -0.51 4.01 4.35 1ohmA7 GLY 37 H 0.40 0.28 0.06 -0.55 8.43 8.62 1ohmA7 GLY 37 HA2 0.13 0.17 0.42 -0.51 4.01 4.22 1ohmA7 GLY 37 HA3 0.11 0.07 0.69 -0.51 4.01 4.36 1ohmA7 ASN 38 H 0.22 0.04 -0.26 -0.55 8.53 7.99 1ohmA7 ASN 38 HA 0.01 0.14 0.24 -0.75 4.76 4.39 1ohmA7 ASN 38 HB2 0.06 0.21 -0.04 -0.04 2.88 3.07 1ohmA7 ASN 38 HB3 0.13 0.00 -0.08 -0.04 2.79 2.80 1ohmA7 ASN 38 HD21 0.07 0.11 -0.12 -0.04 7.03 7.05 1ohmA7 ASN 38 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 1ohmA7 ALA 39 H -0.19 0.10 0.14 -0.55 8.40 7.89 1ohmA7 ALA 39 HA -1.75 0.17 0.69 -0.75 4.34 2.69 1ohmA7 ALA 39 HB3 -0.44 0.05 0.00 -0.04 1.41 0.98 1ohmA7 GLY 40 H -0.22 0.03 0.10 -0.55 8.43 7.79 1ohmA7 GLY 40 HA2 -0.11 0.09 0.30 -0.51 4.01 3.79 1ohmA7 GLY 40 HA3 -0.22 0.10 0.27 -0.51 4.01 3.65 1ohmA7 TRP 41 H -0.24 0.09 -0.91 -0.55 7.97 6.37 1ohmA7 TRP 41 HA 0.02 0.10 0.39 -0.75 4.62 4.38 1ohmA7 TRP 41 HB2 0.01 0.08 -0.04 -0.04 3.23 3.24 1ohmA7 TRP 41 HB3 0.02 0.03 -0.06 -0.04 3.23 3.18 1ohmA7 TRP 41 HD1 0.01 0.20 -0.16 -0.04 7.22 7.24 1ohmA7 TRP 41 HE1 0.02 0.05 -0.68 -0.04 10.20 9.54 1ohmA7 TRP 41 HE3 0.03 0.02 -0.28 -0.04 7.59 7.32 1ohmA7 TRP 41 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1ohmA7 TRP 41 HZ3 0.04 -0.05 -0.01 -0.04 7.13 7.07 1ohmA7 TRP 41 HH2 0.01 0.02 -0.04 -0.04 7.19 7.14 1ohmA7 ASN 42 H 0.02 -0.05 0.01 -0.55 8.53 7.96 1ohmA7 ASN 42 HA 0.03 0.10 -0.02 -0.75 4.76 4.12 1ohmA7 ASN 42 HB2 0.08 -0.05 0.19 -0.04 2.88 3.07 1ohmA7 ASN 42 HB3 0.14 0.10 0.18 -0.04 2.79 3.18 1ohmA7 ASN 42 HD21 0.36 -0.11 -0.20 -0.04 7.03 7.05 1ohmA7 ASN 42 HD22 0.26 -0.04 -0.05 -0.04 7.74 7.87 1ohmA7 LYS 43 H -0.57 0.08 0.13 -0.55 8.42 7.51 1ohmA7 LYS 43 HA -0.58 0.10 0.36 -0.75 4.32 3.44 1ohmA7 LYS 43 HB2 -0.06 0.17 0.31 -0.04 1.87 2.25 1ohmA7 LYS 43 HB3 -0.04 -0.08 0.14 -0.04 1.79 1.77 1ohmA7 LYS 43 HG2 -0.22 -0.03 -0.06 -0.04 1.46 1.11 1ohmA7 LYS 43 HG3 -0.12 0.00 0.01 -0.04 1.46 1.31 1ohmA7 LYS 43 HD2 -0.50 0.08 0.13 -0.04 1.69 1.35 1ohmA7 LYS 43 HD3 -0.25 -0.05 -0.04 -0.04 1.68 1.30 1ohmA7 LYS 43 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.86 1ohmA7 LYS 43 HE3 -0.07 0.07 0.08 -0.04 2.99 3.04 1ohmA7 CYS 44 H 0.23 0.35 0.01 -0.55 8.50 8.55 1ohmA7 CYS 44 HA 0.12 0.19 -0.60 -0.75 4.58 3.54 1ohmA7 CYS 44 HB2 0.24 -0.02 0.17 -0.04 2.97 3.31 1ohmA7 CYS 44 HB3 0.14 -0.04 0.06 -0.04 2.97 3.08