============================================================================= 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 -17.335 -9.079 -0.233 -99.200 -91.000 TYR 3 0.840 -12.747 -2.952 -0.502 -99.200 -91.000 HIS 8 0.900 -6.789 -2.724 1.046 -99.200 -91.000 HIS 12 0.900 -9.664 4.246 10.150 -99.200 -91.000 TRP 18 1.040 -4.918 7.466 -0.451 -99.200 -91.000 TRP6 18 1.020 -3.636 7.709 1.564 -99.200 -91.000 TRP 33 1.040 18.133 2.114 2.786 -99.200 -91.000 TRP6 33 1.020 18.214 3.089 4.974 -99.200 -91.000 TRP 41 1.040 8.358 -2.240 -3.935 -99.200 -91.000 TRP6 41 1.020 9.965 -0.513 -3.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA10 LYS 1 HA 0.07 -0.11 0.12 -0.75 4.32 3.64 1ohmA10 LYS 1 HB2 -0.33 -0.14 0.14 -0.04 1.87 1.51 1ohmA10 LYS 1 HB3 -0.09 0.05 0.07 -0.04 1.79 1.77 1ohmA10 LYS 1 HG2 -0.34 0.05 -0.01 -0.04 1.46 1.12 1ohmA10 LYS 1 HG3 -1.30 0.03 -0.04 -0.04 1.46 0.10 1ohmA10 LYS 1 HD2 -0.48 -0.04 0.04 -0.04 1.69 1.17 1ohmA10 LYS 1 HD3 -0.22 0.03 0.02 -0.04 1.68 1.47 1ohmA10 LYS 1 HE2 -0.22 0.02 -0.01 -0.04 2.99 2.74 1ohmA10 LYS 1 HE3 -0.82 0.00 -0.01 -0.04 2.99 2.12 1ohmA10 TYR 2 H -0.90 0.09 0.09 -0.55 8.29 7.02 1ohmA10 TYR 2 HA -0.46 -0.03 0.31 -0.75 4.56 3.63 1ohmA10 TYR 2 HB2 -0.13 0.20 0.01 -0.04 3.06 3.09 1ohmA10 TYR 2 HB3 -0.15 -0.01 0.16 -0.04 2.98 2.95 1ohmA10 TYR 2 HD2 -0.11 0.04 -0.07 -0.04 7.15 6.97 1ohmA10 TYR 2 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 1ohmA10 TYR 3 H -1.68 -0.01 -0.22 -0.55 8.29 5.83 1ohmA10 TYR 3 HA 0.02 0.19 0.21 -0.75 4.56 4.22 1ohmA10 TYR 3 HB2 -0.04 -0.09 -0.13 -0.04 3.06 2.76 1ohmA10 TYR 3 HB3 -0.03 0.08 -0.03 -0.04 2.98 2.96 1ohmA10 TYR 3 HD2 -0.06 -0.01 -0.10 -0.04 7.15 6.94 1ohmA10 TYR 3 HE2 -0.08 0.08 0.02 -0.04 6.85 6.83 1ohmA10 GLY 4 H -0.05 0.03 -0.24 -0.55 8.43 7.62 1ohmA10 GLY 4 HA2 0.05 0.15 0.34 -0.51 4.01 4.05 1ohmA10 GLY 4 HA3 0.09 0.01 0.23 -0.51 4.01 3.83 1ohmA10 ASN 5 H 0.23 0.01 -0.55 -0.55 8.53 7.67 1ohmA10 ASN 5 HA 0.04 0.22 0.75 -0.75 4.76 5.02 1ohmA10 ASN 5 HB2 0.07 -0.00 -0.01 -0.04 2.88 2.89 1ohmA10 ASN 5 HB3 0.03 -0.02 0.16 -0.04 2.79 2.91 1ohmA10 ASN 5 HD21 0.07 0.53 -0.01 -0.04 7.03 7.59 1ohmA10 ASN 5 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 1ohmA10 GLY 6 H 0.02 0.23 -0.19 -0.55 8.43 7.94 1ohmA10 GLY 6 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 1ohmA10 GLY 6 HA3 -0.05 0.07 0.31 -0.51 4.01 3.82 1ohmA10 VAL 7 H -0.25 0.70 -0.17 -0.55 8.24 7.97 1ohmA10 VAL 7 HA -0.48 -0.26 0.05 -0.75 4.13 2.69 1ohmA10 VAL 7 HB -0.25 0.44 0.05 -0.04 2.12 2.32 1ohmA10 VAL 7 HG13 -0.67 -0.04 -0.26 -0.04 0.97 -0.03 1ohmA10 VAL 7 HG23 -0.32 -0.07 -0.08 -0.04 0.95 0.43 1ohmA10 HIS 8 H -0.50 0.02 0.00 -0.55 8.41 7.38 1ohmA10 HIS 8 HA -0.56 0.10 0.43 -0.75 4.63 3.85 1ohmA10 HIS 8 HB2 -0.17 -0.02 0.14 -0.04 3.26 3.17 1ohmA10 HIS 8 HB3 -0.11 0.10 0.09 -0.04 3.20 3.24 1ohmA10 HIS 8 HD2 0.05 -0.03 0.06 -0.04 6.97 7.00 1ohmA10 HIS 8 HE1 -0.11 -0.03 -0.02 -0.04 7.75 7.55 1ohmA10 CYS 9 H -0.46 0.11 -0.02 -0.55 8.50 7.58 1ohmA10 CYS 9 HA -0.13 -0.17 0.60 -0.75 4.58 4.13 1ohmA10 CYS 9 HB2 0.04 0.06 0.11 -0.04 2.97 3.14 1ohmA10 CYS 9 HB3 -0.02 0.06 0.07 -0.04 2.97 3.03 1ohmA10 GLY 10 H -0.13 0.34 0.45 -0.55 8.43 8.55 1ohmA10 GLY 10 HA2 -0.47 -0.02 0.27 -0.51 4.01 3.28 1ohmA10 GLY 10 HA3 -0.26 0.21 0.63 -0.51 4.01 4.08 1ohmA10 LYS 11 H -0.12 0.13 0.15 -0.55 8.42 8.02 1ohmA10 LYS 11 HA -0.03 -0.04 0.35 -0.75 4.32 3.85 1ohmA10 LYS 11 HB2 -0.00 -0.00 0.22 -0.04 1.87 2.05 1ohmA10 LYS 11 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.80 1ohmA10 LYS 11 HG2 -0.09 -0.00 -0.23 -0.04 1.46 1.09 1ohmA10 LYS 11 HG3 -0.02 0.09 0.20 -0.04 1.46 1.69 1ohmA10 LYS 11 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1ohmA10 LYS 11 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1ohmA10 LYS 11 HE2 0.04 0.01 0.07 -0.04 2.99 3.07 1ohmA10 LYS 11 HE3 0.02 -0.02 0.08 -0.04 2.99 3.02 1ohmA10 HIS 12 H -0.01 0.18 -0.08 -0.55 8.41 7.96 1ohmA10 HIS 12 HA 0.01 0.21 0.68 -0.75 4.63 4.78 1ohmA10 HIS 12 HB2 0.01 -0.13 -0.20 -0.04 3.26 2.90 1ohmA10 HIS 12 HB3 0.02 0.01 0.00 -0.04 3.20 3.19 1ohmA10 HIS 12 HD2 0.00 0.17 -0.34 -0.04 6.97 6.76 1ohmA10 HIS 12 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1ohmA10 SER 13 H 0.07 0.12 0.02 -0.55 8.46 8.12 1ohmA10 SER 13 HA 0.03 0.03 0.17 -0.75 4.49 3.97 1ohmA10 SER 13 HB2 0.03 0.02 0.20 -0.04 3.95 4.16 1ohmA10 SER 13 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1ohmA10 CYS 14 H 0.03 0.35 0.11 -0.55 8.50 8.43 1ohmA10 CYS 14 HA -0.05 -0.07 0.82 -0.75 4.58 4.53 1ohmA10 CYS 14 HB2 -0.01 0.05 -0.21 -0.04 2.97 2.76 1ohmA10 CYS 14 HB3 -0.00 0.12 0.07 -0.04 2.97 3.11 1ohmA10 THR 15 H -0.07 0.06 0.08 -0.55 8.28 7.79 1ohmA10 THR 15 HA 0.11 0.26 0.26 -0.75 4.39 4.26 1ohmA10 THR 15 HB 0.20 0.06 -0.12 -0.04 4.32 4.41 1ohmA10 THR 15 HG23 0.13 0.01 -0.35 -0.04 1.22 0.97 1ohmA10 VAL 16 H -0.15 -0.08 0.15 -0.55 8.24 7.62 1ohmA10 VAL 16 HA -0.63 0.16 0.50 -0.75 4.13 3.41 1ohmA10 VAL 16 HB -0.31 -0.01 0.06 -0.04 2.12 1.81 1ohmA10 VAL 16 HG13 -0.40 0.00 -0.05 -0.04 0.97 0.48 1ohmA10 VAL 16 HG23 -0.92 0.03 -0.13 -0.04 0.95 -0.12 1ohmA10 ASP 17 H -0.49 -0.07 -0.05 -0.55 8.40 7.23 1ohmA10 ASP 17 HA -0.15 0.13 0.16 -0.75 4.63 4.02 1ohmA10 ASP 17 HB2 -0.07 0.11 0.35 -0.04 2.71 3.06 1ohmA10 ASP 17 HB3 0.02 0.09 0.11 -0.04 2.70 2.89 1ohmA10 TRP 18 H 0.07 0.27 -0.04 -0.55 7.97 7.72 1ohmA10 TRP 18 HA 0.01 0.17 0.59 -0.75 4.62 4.63 1ohmA10 TRP 18 HB2 -0.00 0.08 0.08 -0.04 3.23 3.34 1ohmA10 TRP 18 HB3 -0.00 0.11 0.11 -0.04 3.23 3.40 1ohmA10 TRP 18 HD1 -0.02 0.07 0.04 -0.04 7.22 7.27 1ohmA10 TRP 18 HE1 -0.02 0.63 0.24 -0.04 10.20 11.01 1ohmA10 TRP 18 HE3 -0.00 -0.02 -0.26 -0.04 7.59 7.27 1ohmA10 TRP 18 HZ2 -0.00 0.06 -0.04 -0.04 7.44 7.42 1ohmA10 TRP 18 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.07 1ohmA10 TRP 18 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.17 1ohmA10 GLY 19 H -1.77 0.04 -0.01 -0.55 8.43 6.14 1ohmA10 GLY 19 HA2 -1.12 0.10 0.27 -0.51 4.01 2.74 1ohmA10 GLY 19 HA3 -0.61 0.14 0.39 -0.51 4.01 3.42 1ohmA10 THR 20 H -0.28 -0.02 -0.50 -0.55 8.28 6.92 1ohmA10 THR 20 HA -0.06 0.10 0.49 -0.75 4.39 4.16 1ohmA10 THR 20 HB -0.03 0.20 0.08 -0.04 4.32 4.53 1ohmA10 THR 20 HG23 0.07 0.02 0.00 -0.04 1.22 1.27 1ohmA10 ALA 21 H -0.03 0.26 -0.24 -0.55 8.40 7.85 1ohmA10 ALA 21 HA 0.07 0.03 0.52 -0.75 4.34 4.20 1ohmA10 ALA 21 HB3 0.10 0.05 0.17 -0.04 1.41 1.69 1ohmA10 ILE 22 H 0.02 0.37 -0.04 -0.55 8.25 8.05 1ohmA10 ILE 22 HA 0.01 0.05 0.40 -0.75 4.18 3.89 1ohmA10 ILE 22 HB -0.04 0.08 0.14 -0.04 1.89 2.03 1ohmA10 ILE 22 HG12 0.23 0.13 0.05 -0.04 1.49 1.85 1ohmA10 ILE 22 HG13 0.37 -0.02 -0.01 -0.04 1.21 1.51 1ohmA10 ILE 22 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1ohmA10 ILE 22 HD13 0.15 0.01 -0.01 -0.04 0.88 0.98 1ohmA10 GLY 23 H -0.08 0.48 -0.28 -0.55 8.43 8.01 1ohmA10 GLY 23 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 1ohmA10 GLY 23 HA3 -0.09 0.02 0.43 -0.51 4.01 3.85 1ohmA10 CYS 24 H -0.04 0.60 -0.08 -0.55 8.50 8.42 1ohmA10 CYS 24 HA -0.05 0.01 0.39 -0.75 4.58 4.17 1ohmA10 CYS 24 HB2 0.05 0.06 0.14 -0.04 2.97 3.17 1ohmA10 CYS 24 HB3 0.07 0.10 0.27 -0.04 2.97 3.37 1ohmA10 ILE 25 H -0.08 0.64 -0.04 -0.55 8.25 8.21 1ohmA10 ILE 25 HA -1.00 -0.03 0.41 -0.75 4.18 2.80 1ohmA10 ILE 25 HB -0.08 0.09 0.13 -0.04 1.89 1.99 1ohmA10 ILE 25 HG12 0.12 -0.00 0.01 -0.04 1.49 1.58 1ohmA10 ILE 25 HG13 0.13 -0.01 0.02 -0.04 1.21 1.31 1ohmA10 ILE 25 HG23 -0.19 -0.00 -0.11 -0.04 0.93 0.59 1ohmA10 ILE 25 HD13 0.34 0.01 -0.00 -0.04 0.88 1.19 1ohmA10 GLY 26 H -0.18 0.67 -0.09 -0.55 8.43 8.28 1ohmA10 GLY 26 HA2 -0.14 0.08 0.32 -0.51 4.01 3.77 1ohmA10 GLY 26 HA3 -0.19 -0.01 0.25 -0.51 4.01 3.55 1ohmA10 ASN 27 H -0.18 0.62 -0.06 -0.55 8.53 8.36 1ohmA10 ASN 27 HA -0.11 0.03 0.48 -0.75 4.76 4.40 1ohmA10 ASN 27 HB2 -0.10 -0.02 0.11 -0.04 2.88 2.83 1ohmA10 ASN 27 HB3 -0.13 0.10 0.12 -0.04 2.79 2.84 1ohmA10 ASN 27 HD21 -0.07 0.02 -0.11 -0.04 7.03 6.83 1ohmA10 ASN 27 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.56 1ohmA10 ASN 28 H -0.37 0.45 -0.17 -0.55 8.53 7.89 1ohmA10 ASN 28 HA -0.15 0.06 0.37 -0.75 4.76 4.29 1ohmA10 ASN 28 HB2 -1.14 0.16 0.11 -0.04 2.88 1.98 1ohmA10 ASN 28 HB3 -0.26 -0.10 -0.00 -0.04 2.79 2.39 1ohmA10 ASN 28 HD21 -0.30 0.54 0.11 -0.04 7.03 7.34 1ohmA10 ASN 28 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.61 1ohmA10 ALA 29 H -0.50 0.76 -0.10 -0.55 8.40 8.02 1ohmA10 ALA 29 HA -0.20 -0.27 0.37 -0.75 4.34 3.48 1ohmA10 ALA 29 HB3 -0.29 0.05 -0.12 -0.04 1.41 1.01 1ohmA10 ALA 30 H -0.14 0.49 -0.10 -0.55 8.40 8.10 1ohmA10 ALA 30 HA 0.01 0.25 0.30 -0.75 4.34 4.14 1ohmA10 ALA 30 HB3 -0.04 0.00 0.12 -0.04 1.41 1.46 1ohmA10 ALA 31 H -0.06 0.33 -0.41 -0.55 8.40 7.72 1ohmA10 ALA 31 HA 0.02 0.05 0.60 -0.75 4.34 4.25 1ohmA10 ALA 31 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1ohmA10 ASN 32 H 0.04 0.48 -0.20 -0.55 8.53 8.30 1ohmA10 ASN 32 HA 0.11 0.17 0.83 -0.75 4.76 5.12 1ohmA10 ASN 32 HB2 0.17 -0.16 0.14 -0.04 2.88 2.98 1ohmA10 ASN 32 HB3 0.13 0.11 -0.05 -0.04 2.79 2.93 1ohmA10 ASN 32 HD21 0.24 0.06 -0.16 -0.04 7.03 7.13 1ohmA10 ASN 32 HD22 0.23 -0.06 -0.04 -0.04 7.74 7.83 1ohmA10 TRP 33 H 0.17 0.67 0.12 -0.55 7.97 8.38 1ohmA10 TRP 33 HA 0.00 0.10 0.41 -0.75 4.62 4.38 1ohmA10 TRP 33 HB2 0.02 0.28 0.26 -0.04 3.23 3.75 1ohmA10 TRP 33 HB3 0.03 -0.45 -0.22 -0.04 3.23 2.56 1ohmA10 TRP 33 HD1 0.04 -0.12 -0.14 -0.04 7.22 6.96 1ohmA10 TRP 33 HE1 0.03 0.06 -0.11 -0.04 10.20 10.14 1ohmA10 TRP 33 HE3 -0.00 0.05 -0.25 -0.04 7.59 7.35 1ohmA10 TRP 33 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.37 1ohmA10 TRP 33 HZ3 -0.00 0.01 -0.07 -0.04 7.13 7.03 1ohmA10 TRP 33 HH2 0.00 0.00 -0.05 -0.04 7.19 7.11 1ohmA10 ALA 34 H -0.57 0.01 0.04 -0.55 8.40 7.33 1ohmA10 ALA 34 HA -0.47 0.15 0.56 -0.75 4.34 3.82 1ohmA10 ALA 34 HB3 -1.77 0.04 -0.07 -0.04 1.41 -0.42 1ohmA10 THR 35 H -0.16 -0.04 0.14 -0.55 8.28 7.66 1ohmA10 THR 35 HA 0.16 0.06 0.37 -0.75 4.39 4.22 1ohmA10 THR 35 HB 0.30 0.01 0.18 -0.04 4.32 4.77 1ohmA10 THR 35 HG23 -0.21 0.02 0.03 -0.04 1.22 1.02 1ohmA10 GLY 36 H 0.26 -0.08 0.18 -0.55 8.43 8.24 1ohmA10 GLY 36 HA2 0.45 0.10 0.40 -0.51 4.01 4.45 1ohmA10 GLY 36 HA3 0.24 0.13 0.25 -0.51 4.01 4.11 1ohmA10 GLY 37 H 0.37 -0.06 0.06 -0.55 8.43 8.25 1ohmA10 GLY 37 HA2 0.17 0.23 0.46 -0.51 4.01 4.35 1ohmA10 GLY 37 HA3 0.12 0.10 0.63 -0.51 4.01 4.36 1ohmA10 ASN 38 H 0.24 0.06 -0.11 -0.55 8.53 8.17 1ohmA10 ASN 38 HA 0.10 0.15 0.23 -0.75 4.76 4.49 1ohmA10 ASN 38 HB2 0.08 -0.15 0.09 -0.04 2.88 2.86 1ohmA10 ASN 38 HB3 0.10 0.24 -0.05 -0.04 2.79 3.04 1ohmA10 ASN 38 HD21 0.17 -0.16 -0.35 -0.04 7.03 6.64 1ohmA10 ASN 38 HD22 0.30 0.07 -0.24 -0.04 7.74 7.83 1ohmA10 ALA 39 H -0.02 0.07 0.12 -0.55 8.40 8.02 1ohmA10 ALA 39 HA -0.74 0.18 0.66 -0.75 4.34 3.68 1ohmA10 ALA 39 HB3 -0.28 0.05 0.02 -0.04 1.41 1.16 1ohmA10 GLY 40 H -0.11 0.03 0.10 -0.55 8.43 7.91 1ohmA10 GLY 40 HA2 -0.09 0.10 0.31 -0.51 4.01 3.83 1ohmA10 GLY 40 HA3 -0.23 0.10 0.32 -0.51 4.01 3.68 1ohmA10 TRP 41 H -0.16 0.21 -1.04 -0.55 7.97 6.44 1ohmA10 TRP 41 HA 0.01 0.13 0.43 -0.75 4.62 4.43 1ohmA10 TRP 41 HB2 0.01 0.09 -0.03 -0.04 3.23 3.25 1ohmA10 TRP 41 HB3 0.01 0.03 -0.09 -0.04 3.23 3.14 1ohmA10 TRP 41 HD1 0.00 0.11 -0.19 -0.04 7.22 7.10 1ohmA10 TRP 41 HE1 0.00 0.02 -0.52 -0.04 10.20 9.66 1ohmA10 TRP 41 HE3 0.02 -0.02 -0.27 -0.04 7.59 7.28 1ohmA10 TRP 41 HZ2 -0.00 0.13 -0.12 -0.04 7.44 7.40 1ohmA10 TRP 41 HZ3 0.01 0.04 0.09 -0.04 7.13 7.23 1ohmA10 TRP 41 HH2 -0.01 0.03 0.05 -0.04 7.19 7.22 1ohmA10 ASN 42 H -0.58 -0.03 0.04 -0.55 8.53 7.42 1ohmA10 ASN 42 HA -0.03 0.18 0.22 -0.75 4.76 4.37 1ohmA10 ASN 42 HB2 0.26 -0.10 -0.05 -0.04 2.88 2.95 1ohmA10 ASN 42 HB3 0.08 0.03 0.15 -0.04 2.79 3.01 1ohmA10 ASN 42 HD21 0.34 -0.06 -0.17 -0.04 7.03 7.10 1ohmA10 ASN 42 HD22 0.16 0.06 -0.15 -0.04 7.74 7.77 1ohmA10 LYS 43 H -1.01 0.11 0.15 -0.55 8.42 7.11 1ohmA10 LYS 43 HA -1.01 0.16 0.42 -0.75 4.32 3.14 1ohmA10 LYS 43 HB2 -0.14 0.20 0.22 -0.04 1.87 2.12 1ohmA10 LYS 43 HB3 -0.21 0.01 0.07 -0.04 1.79 1.62 1ohmA10 LYS 43 HG2 -0.22 -0.09 -0.48 -0.04 1.46 0.63 1ohmA10 LYS 43 HG3 -0.14 0.04 -0.10 -0.04 1.46 1.22 1ohmA10 LYS 43 HD2 -0.42 0.06 -0.17 -0.04 1.69 1.11 1ohmA10 LYS 43 HD3 -0.20 -0.02 -0.14 -0.04 1.68 1.28 1ohmA10 LYS 43 HE2 -0.12 0.03 -0.05 -0.04 2.99 2.80 1ohmA10 LYS 43 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.76 1ohmA10 CYS 44 H 0.08 0.13 -1.16 -0.55 8.50 7.00 1ohmA10 CYS 44 HA 0.07 0.20 -0.04 -0.75 4.58 4.06 1ohmA10 CYS 44 HB2 0.25 0.01 0.12 -0.04 2.97 3.31 1ohmA10 CYS 44 HB3 0.13 -0.00 0.04 -0.04 2.97 3.10