============================================================================= 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 -16.733 -0.704 1.944 -99.200 -91.000 TYR 3 0.840 -12.831 -5.299 -6.176 -99.200 -91.000 HIS 8 0.900 -12.688 0.277 -4.787 -99.200 -91.000 HIS 12 0.900 -8.148 7.644 -1.495 -99.200 -91.000 TRP 18 1.040 -3.148 -3.054 -3.715 -99.200 -91.000 TRP6 18 1.020 -1.977 -2.465 -5.720 -99.200 -91.000 TRP 33 1.040 14.260 3.769 -0.160 -99.200 -91.000 TRP6 33 1.020 13.480 1.498 -0.065 -99.200 -91.000 TRP 41 1.040 9.205 -5.087 -2.163 -99.200 -91.000 TRP6 41 1.020 9.592 -4.737 0.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA6 LYS 1 HA 0.05 -0.04 0.21 -0.75 4.32 3.78 1ohnA6 LYS 1 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.81 1ohnA6 LYS 1 HB3 -0.22 -0.05 0.07 -0.04 1.79 1.55 1ohnA6 LYS 1 HG2 0.22 0.05 -0.23 -0.04 1.46 1.46 1ohnA6 LYS 1 HG3 0.10 -0.05 -0.08 -0.04 1.46 1.40 1ohnA6 LYS 1 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1ohnA6 LYS 1 HD3 0.11 -0.08 -0.39 -0.04 1.68 1.27 1ohnA6 LYS 1 HE2 0.04 -0.00 -0.08 -0.04 2.99 2.90 1ohnA6 LYS 1 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1ohnA6 TYR 2 H -0.11 0.11 0.06 -0.55 8.29 7.81 1ohnA6 TYR 2 HA 0.06 -0.21 0.34 -0.75 4.56 3.99 1ohnA6 TYR 2 HB2 0.01 0.06 -0.04 -0.04 3.06 3.05 1ohnA6 TYR 2 HB3 -0.05 0.09 -0.11 -0.04 2.98 2.86 1ohnA6 TYR 2 HD2 0.01 0.00 -0.08 -0.04 7.15 7.05 1ohnA6 TYR 2 HE2 -0.00 0.05 0.00 -0.04 6.85 6.86 1ohnA6 TYR 3 H -0.03 -0.19 0.16 -0.55 8.29 7.67 1ohnA6 TYR 3 HA 0.04 0.21 0.57 -0.75 4.56 4.63 1ohnA6 TYR 3 HB2 0.04 0.06 0.14 -0.04 3.06 3.26 1ohnA6 TYR 3 HB3 0.09 0.09 -0.01 -0.04 2.98 3.11 1ohnA6 TYR 3 HD2 -0.21 0.06 0.01 -0.04 7.15 6.97 1ohnA6 TYR 3 HE2 -0.12 0.02 0.04 -0.04 6.85 6.75 1ohnA6 GLY 4 H -1.09 -0.01 0.17 -0.55 8.43 6.95 1ohnA6 GLY 4 HA2 -0.60 -0.10 0.36 -0.51 4.01 3.16 1ohnA6 GLY 4 HA3 -0.51 0.19 0.57 -0.51 4.01 3.75 1ohnA6 ASN 5 H -0.24 0.13 0.12 -0.55 8.53 7.99 1ohnA6 ASN 5 HA -0.17 0.17 0.33 -0.75 4.76 4.33 1ohnA6 ASN 5 HB2 -0.13 0.03 0.13 -0.04 2.88 2.87 1ohnA6 ASN 5 HB3 -0.17 -0.08 0.07 -0.04 2.79 2.58 1ohnA6 ASN 5 HD21 -0.08 0.01 0.05 -0.04 7.03 6.97 1ohnA6 ASN 5 HD22 -0.07 0.03 0.02 -0.04 7.74 7.68 1ohnA6 GLY 6 H -0.33 -0.12 -0.27 -0.55 8.43 7.16 1ohnA6 GLY 6 HA2 -0.52 0.08 0.23 -0.51 4.01 3.29 1ohnA6 GLY 6 HA3 -1.54 0.20 0.33 -0.51 4.01 2.49 1ohnA6 VAL 7 H -0.34 0.01 -0.14 -0.55 8.24 7.21 1ohnA6 VAL 7 HA -0.10 0.06 0.05 -0.75 4.13 3.39 1ohnA6 VAL 7 HB -0.14 0.06 -0.61 -0.04 2.12 1.40 1ohnA6 VAL 7 HG13 -0.23 -0.03 -0.21 -0.04 0.97 0.46 1ohnA6 VAL 7 HG23 -0.58 0.04 0.04 -0.04 0.95 0.41 1ohnA6 HIS 8 H -0.09 0.00 -0.15 -0.55 8.41 7.62 1ohnA6 HIS 8 HA 0.10 0.03 0.68 -0.75 4.63 4.68 1ohnA6 HIS 8 HB2 0.22 0.00 -0.17 -0.04 3.26 3.28 1ohnA6 HIS 8 HB3 0.12 0.07 -0.02 -0.04 3.20 3.33 1ohnA6 HIS 8 HD2 0.12 -0.07 0.05 -0.04 6.97 7.03 1ohnA6 HIS 8 HE1 0.11 -0.02 0.03 -0.04 7.75 7.83 1ohnA6 CYS 9 H 0.09 0.16 0.31 -0.55 8.50 8.50 1ohnA6 CYS 9 HA 0.08 0.21 0.73 -0.75 4.58 4.84 1ohnA6 CYS 9 HB2 0.03 0.03 0.08 -0.04 2.97 3.07 1ohnA6 CYS 9 HB3 0.03 0.25 -0.21 -0.04 2.97 2.99 1ohnA6 GLY 10 H -0.04 0.21 0.14 -0.55 8.43 8.20 1ohnA6 GLY 10 HA2 -0.06 0.09 0.33 -0.51 4.01 3.86 1ohnA6 GLY 10 HA3 -0.21 0.15 0.32 -0.51 4.01 3.75 1ohnA6 LYS 11 H -0.09 0.03 -0.22 -0.55 8.42 7.59 1ohnA6 LYS 11 HA 0.00 0.18 0.49 -0.75 4.32 4.24 1ohnA6 LYS 11 HB2 -0.02 -0.08 -0.00 -0.04 1.87 1.73 1ohnA6 LYS 11 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1ohnA6 LYS 11 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1ohnA6 LYS 11 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 1ohnA6 LYS 11 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1ohnA6 LYS 11 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 1ohnA6 LYS 11 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ohnA6 LYS 11 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.98 1ohnA6 HIS 12 H -0.29 0.22 -0.38 -0.55 8.41 7.42 1ohnA6 HIS 12 HA 0.09 0.01 0.27 -0.75 4.63 4.25 1ohnA6 HIS 12 HB2 0.03 0.13 -0.07 -0.04 3.26 3.31 1ohnA6 HIS 12 HB3 0.05 -0.00 0.08 -0.04 3.20 3.28 1ohnA6 HIS 12 HD2 0.07 -0.06 0.05 -0.04 6.97 6.98 1ohnA6 HIS 12 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 1ohnA6 SER 13 H 0.06 0.55 -0.51 -0.55 8.46 8.01 1ohnA6 SER 13 HA 0.01 0.13 0.49 -0.75 4.49 4.36 1ohnA6 SER 13 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.80 1ohnA6 SER 13 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 1ohnA6 CYS 14 H 0.07 -0.06 -0.60 -0.55 8.50 7.36 1ohnA6 CYS 14 HA 0.12 0.02 0.62 -0.75 4.58 4.59 1ohnA6 CYS 14 HB2 0.05 0.13 0.16 -0.04 2.97 3.28 1ohnA6 CYS 14 HB3 0.03 -0.00 0.04 -0.04 2.97 2.99 1ohnA6 THR 15 H 0.15 0.36 0.15 -0.55 8.28 8.38 1ohnA6 THR 15 HA 0.32 -0.02 0.23 -0.75 4.39 4.16 1ohnA6 THR 15 HB 0.39 0.17 -0.14 -0.04 4.32 4.70 1ohnA6 THR 15 HG23 0.24 -0.01 0.01 -0.04 1.22 1.42 1ohnA6 VAL 16 H 0.27 0.61 -0.37 -0.55 8.24 8.19 1ohnA6 VAL 16 HA -0.06 0.10 0.61 -0.75 4.13 4.03 1ohnA6 VAL 16 HB -1.32 -0.10 0.02 -0.04 2.12 0.68 1ohnA6 VAL 16 HG13 -0.25 -0.00 0.12 -0.04 0.97 0.79 1ohnA6 VAL 16 HG23 -0.63 0.08 -0.18 -0.04 0.95 0.18 1ohnA6 ASP 17 H -0.10 0.24 0.14 -0.55 8.40 8.13 1ohnA6 ASP 17 HA -0.03 0.03 0.43 -0.75 4.63 4.31 1ohnA6 ASP 17 HB2 -0.11 -0.02 0.18 -0.04 2.71 2.72 1ohnA6 ASP 17 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 1ohnA6 TRP 18 H 0.14 0.06 -0.63 -0.55 7.97 6.99 1ohnA6 TRP 18 HA 0.00 0.08 0.52 -0.75 4.62 4.48 1ohnA6 TRP 18 HB2 0.01 -0.02 0.12 -0.04 3.23 3.29 1ohnA6 TRP 18 HB3 0.02 0.02 0.06 -0.04 3.23 3.28 1ohnA6 TRP 18 HD1 0.00 0.07 -0.09 -0.04 7.22 7.16 1ohnA6 TRP 18 HE1 0.03 0.43 0.10 -0.04 10.20 10.72 1ohnA6 TRP 18 HE3 0.01 -0.04 -0.02 -0.04 7.59 7.51 1ohnA6 TRP 18 HZ2 0.02 0.06 -0.04 -0.04 7.44 7.44 1ohnA6 TRP 18 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 1ohnA6 TRP 18 HH2 0.00 0.03 -0.03 -0.04 7.19 7.16 1ohnA6 GLY 19 H 0.32 0.34 -0.35 -0.55 8.43 8.20 1ohnA6 GLY 19 HA2 0.10 0.01 0.32 -0.51 4.01 3.94 1ohnA6 GLY 19 HA3 0.08 0.32 0.36 -0.51 4.01 4.26 1ohnA6 THR 20 H 0.05 0.17 -0.18 -0.55 8.28 7.77 1ohnA6 THR 20 HA -0.01 0.09 0.53 -0.75 4.39 4.25 1ohnA6 THR 20 HB 0.01 0.04 0.03 -0.04 4.32 4.36 1ohnA6 THR 20 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1ohnA6 ALA 21 H 0.03 0.27 -0.07 -0.55 8.40 8.08 1ohnA6 ALA 21 HA 0.01 0.06 0.61 -0.75 4.34 4.26 1ohnA6 ALA 21 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 1ohnA6 ILE 22 H -0.20 0.50 -0.07 -0.55 8.25 7.93 1ohnA6 ILE 22 HA -0.38 -0.01 0.48 -0.75 4.18 3.51 1ohnA6 ILE 22 HB -0.30 0.23 0.16 -0.04 1.89 1.94 1ohnA6 ILE 22 HG12 -0.94 -0.00 -0.11 -0.04 1.49 0.40 1ohnA6 ILE 22 HG13 -1.31 0.14 0.01 -0.04 1.21 0.01 1ohnA6 ILE 22 HG23 -0.35 -0.01 0.04 -0.04 0.93 0.57 1ohnA6 ILE 22 HD13 -1.29 -0.03 -0.02 -0.04 0.88 -0.50 1ohnA6 GLY 23 H -0.11 0.53 -0.14 -0.55 8.43 8.17 1ohnA6 GLY 23 HA2 -0.06 0.06 0.32 -0.51 4.01 3.82 1ohnA6 GLY 23 HA3 -0.09 0.01 0.42 -0.51 4.01 3.84 1ohnA6 ASN 24 H -0.06 0.53 -0.12 -0.55 8.53 8.33 1ohnA6 ASN 24 HA 0.00 0.01 0.47 -0.75 4.76 4.49 1ohnA6 ASN 24 HB2 0.03 0.03 0.16 -0.04 2.88 3.07 1ohnA6 ASN 24 HB3 0.03 0.11 0.23 -0.04 2.79 3.11 1ohnA6 ASN 24 HD21 0.29 0.01 -0.03 -0.04 7.03 7.25 1ohnA6 ASN 24 HD22 0.30 -0.01 -0.04 -0.04 7.74 7.95 1ohnA6 ILE 25 H -0.21 0.64 -0.04 -0.55 8.25 8.09 1ohnA6 ILE 25 HA -0.81 -0.03 0.50 -0.75 4.18 3.09 1ohnA6 ILE 25 HB -0.47 0.13 0.21 -0.04 1.89 1.72 1ohnA6 ILE 25 HG12 -1.45 -0.10 0.03 -0.04 1.49 -0.07 1ohnA6 ILE 25 HG13 -0.32 0.07 0.07 -0.04 1.21 0.98 1ohnA6 ILE 25 HG23 -0.83 -0.03 0.00 -0.04 0.93 0.03 1ohnA6 ILE 25 HD13 -0.34 -0.03 -0.10 -0.04 0.88 0.37 1ohnA6 GLY 26 H -0.25 0.66 -0.09 -0.55 8.43 8.20 1ohnA6 GLY 26 HA2 -0.16 0.10 0.32 -0.51 4.01 3.75 1ohnA6 GLY 26 HA3 -0.24 0.02 0.40 -0.51 4.01 3.69 1ohnA6 ASN 27 H -0.09 0.58 -0.11 -0.55 8.53 8.37 1ohnA6 ASN 27 HA -0.02 0.03 0.47 -0.75 4.76 4.49 1ohnA6 ASN 27 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 1ohnA6 ASN 27 HB3 0.01 0.11 0.21 -0.04 2.79 3.08 1ohnA6 ASN 27 HD21 0.06 0.03 -0.07 -0.04 7.03 7.01 1ohnA6 ASN 27 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.66 1ohnA6 ASN 28 H -0.01 0.55 -0.12 -0.55 8.53 8.41 1ohnA6 ASN 28 HA 0.18 0.02 0.57 -0.75 4.76 4.77 1ohnA6 ASN 28 HB2 0.16 0.10 0.19 -0.04 2.88 3.29 1ohnA6 ASN 28 HB3 0.52 -0.06 0.11 -0.04 2.79 3.32 1ohnA6 ASN 28 HD21 0.17 0.54 0.13 -0.04 7.03 7.83 1ohnA6 ASN 28 HD22 0.20 -0.06 0.01 -0.04 7.74 7.85 1ohnA6 ALA 29 H -0.11 0.58 -0.12 -0.55 8.40 8.20 1ohnA6 ALA 29 HA -0.13 -0.03 0.58 -0.75 4.34 4.01 1ohnA6 ALA 29 HB3 -0.41 0.03 0.11 -0.04 1.41 1.10 1ohnA6 ALA 30 H -0.01 0.59 -0.13 -0.55 8.40 8.29 1ohnA6 ALA 30 HA 0.05 -0.08 0.16 -0.75 4.34 3.71 1ohnA6 ALA 30 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1ohnA6 ALA 31 H 0.12 0.32 -0.31 -0.55 8.40 7.99 1ohnA6 ALA 31 HA 0.08 0.10 0.52 -0.75 4.34 4.28 1ohnA6 ALA 31 HB3 0.11 -0.00 0.12 -0.04 1.41 1.60 1ohnA6 ASN 32 H 0.28 0.58 0.15 -0.55 8.53 9.00 1ohnA6 ASN 32 HA 0.01 0.08 0.36 -0.75 4.76 4.45 1ohnA6 ASN 32 HB2 0.09 -0.05 0.14 -0.04 2.88 3.02 1ohnA6 ASN 32 HB3 0.10 0.05 0.15 -0.04 2.79 3.06 1ohnA6 ASN 32 HD21 -0.07 -0.00 0.05 -0.04 7.03 6.96 1ohnA6 ASN 32 HD22 -0.18 -0.02 0.04 -0.04 7.74 7.54 1ohnA6 TRP 33 H 0.61 0.37 -0.04 -0.55 7.97 8.37 1ohnA6 TRP 33 HA 0.01 0.14 0.75 -0.75 4.62 4.78 1ohnA6 TRP 33 HB2 -0.00 0.12 0.19 -0.04 3.23 3.50 1ohnA6 TRP 33 HB3 0.00 0.03 0.20 -0.04 3.23 3.43 1ohnA6 TRP 33 HD1 0.01 0.03 0.03 -0.04 7.22 7.25 1ohnA6 TRP 33 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 1ohnA6 TRP 33 HE3 0.04 0.15 0.21 -0.04 7.59 7.94 1ohnA6 TRP 33 HZ2 0.07 0.02 -0.07 -0.04 7.44 7.42 1ohnA6 TRP 33 HZ3 0.17 0.01 -0.14 -0.04 7.13 7.12 1ohnA6 TRP 33 HH2 0.25 -0.07 -0.04 -0.04 7.19 7.29 1ohnA6 ALA 34 H 0.17 0.20 -0.71 -0.55 8.40 7.52 1ohnA6 ALA 34 HA 0.08 0.22 0.35 -0.75 4.34 4.24 1ohnA6 ALA 34 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1ohnA6 THR 35 H 0.14 0.33 -0.79 -0.55 8.28 7.41 1ohnA6 THR 35 HA 0.04 0.13 0.67 -0.75 4.39 4.47 1ohnA6 THR 35 HB 0.05 0.03 -0.17 -0.04 4.32 4.18 1ohnA6 THR 35 HG23 0.06 0.03 -0.17 -0.04 1.22 1.10 1ohnA6 GLY 36 H 0.11 0.14 -0.17 -0.55 8.43 7.96 1ohnA6 GLY 36 HA2 -0.07 0.03 0.45 -0.51 4.01 3.91 1ohnA6 GLY 36 HA3 -0.10 0.01 -0.02 -0.51 4.01 3.39 1ohnA6 GLY 37 H -0.09 0.17 0.15 -0.55 8.43 8.11 1ohnA6 GLY 37 HA2 -0.05 0.10 0.33 -0.51 4.01 3.87 1ohnA6 GLY 37 HA3 -0.08 0.01 0.30 -0.51 4.01 3.73 1ohnA6 ASN 38 H -0.28 0.10 -0.47 -0.55 8.53 7.33 1ohnA6 ASN 38 HA -0.21 0.14 0.70 -0.75 4.76 4.63 1ohnA6 ASN 38 HB2 -0.31 0.15 -0.16 -0.04 2.88 2.51 1ohnA6 ASN 38 HB3 -0.94 -0.02 -0.04 -0.04 2.79 1.75 1ohnA6 ASN 38 HD21 -0.08 0.10 0.06 -0.04 7.03 7.06 1ohnA6 ASN 38 HD22 -0.05 0.02 0.02 -0.04 7.74 7.69 1ohnA6 ALA 39 H -0.23 0.20 0.11 -0.55 8.40 7.93 1ohnA6 ALA 39 HA -0.27 0.07 0.39 -0.75 4.34 3.77 1ohnA6 ALA 39 HB3 -0.17 0.03 0.09 -0.04 1.41 1.31 1ohnA6 GLY 40 H -0.54 -0.01 -0.40 -0.55 8.43 6.93 1ohnA6 GLY 40 HA2 -0.63 0.08 0.50 -0.51 4.01 3.45 1ohnA6 GLY 40 HA3 -0.78 0.06 0.23 -0.51 4.01 3.00 1ohnA6 TRP 41 H -0.13 0.14 0.10 -0.55 7.97 7.53 1ohnA6 TRP 41 HA 0.06 0.13 0.34 -0.75 4.62 4.40 1ohnA6 TRP 41 HB2 0.07 0.04 0.09 -0.04 3.23 3.39 1ohnA6 TRP 41 HB3 0.16 0.01 0.08 -0.04 3.23 3.43 1ohnA6 TRP 41 HD1 0.02 -0.02 -0.38 -0.04 7.22 6.80 1ohnA6 TRP 41 HE1 0.00 -0.04 -0.07 -0.04 10.20 10.06 1ohnA6 TRP 41 HE3 0.25 0.01 0.02 -0.04 7.59 7.83 1ohnA6 TRP 41 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 1ohnA6 TRP 41 HZ3 0.16 0.02 0.01 -0.04 7.13 7.27 1ohnA6 TRP 41 HH2 0.04 0.03 -0.04 -0.04 7.19 7.18 1ohnA6 ASN 42 H -0.47 0.06 -0.60 -0.55 8.53 6.97 1ohnA6 ASN 42 HA -0.24 -0.12 0.24 -0.75 4.76 3.89 1ohnA6 ASN 42 HB2 -0.39 0.09 0.06 -0.04 2.88 2.60 1ohnA6 ASN 42 HB3 -0.20 0.08 -0.01 -0.04 2.79 2.61 1ohnA6 ASN 42 HD21 -0.37 -0.05 -0.02 -0.04 7.03 6.55 1ohnA6 ASN 42 HD22 -0.51 -0.03 -0.06 -0.04 7.74 7.10 1ohnA6 LYS 43 H 0.15 0.02 -0.01 -0.55 8.42 8.02 1ohnA6 LYS 43 HA 0.14 0.18 0.16 -0.75 4.32 4.04 1ohnA6 LYS 43 HB2 0.15 -0.05 0.08 -0.04 1.87 2.01 1ohnA6 LYS 43 HB3 0.12 0.02 0.07 -0.04 1.79 1.96 1ohnA6 LYS 43 HG2 0.38 -0.04 -0.02 -0.04 1.46 1.74 1ohnA6 LYS 43 HG3 0.20 -0.03 0.01 -0.04 1.46 1.61 1ohnA6 LYS 43 HD2 0.11 -0.02 0.01 -0.04 1.69 1.76 1ohnA6 LYS 43 HD3 0.18 0.11 -0.00 -0.04 1.68 1.93 1ohnA6 LYS 43 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.01 1ohnA6 LYS 43 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97