============================================================================= 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 -16.963 -0.457 -0.964 -99.200 -91.000 TYR 3 0.840 -12.227 6.595 -0.279 -99.200 -91.000 HIS 8 0.900 -9.489 -2.193 -0.391 -99.200 -91.000 HIS 12 0.900 -11.906 0.852 11.728 -99.200 -91.000 TRP 18 1.040 -3.035 2.354 -2.390 -99.200 -91.000 TRP6 18 1.020 -1.862 4.452 -2.284 -99.200 -91.000 TRP 33 1.040 15.831 -0.928 0.694 -99.200 -91.000 TRP6 33 1.020 14.358 -1.686 -1.049 -99.200 -91.000 TRP 41 1.040 8.964 0.560 -4.853 -99.200 -91.000 TRP6 41 1.020 9.365 -1.773 -4.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA4 LYS 1 HA -0.10 -0.00 0.18 -0.75 4.32 3.65 1ohnA4 LYS 1 HB2 -0.27 0.06 0.05 -0.04 1.87 1.66 1ohnA4 LYS 1 HB3 -0.78 -0.12 0.10 -0.04 1.79 0.95 1ohnA4 LYS 1 HG2 -0.38 -0.15 -0.25 -0.04 1.46 0.65 1ohnA4 LYS 1 HG3 -0.13 0.07 -0.08 -0.04 1.46 1.27 1ohnA4 LYS 1 HD2 -0.57 -0.05 -0.01 -0.04 1.69 1.02 1ohnA4 LYS 1 HD3 -0.06 -0.07 -0.11 -0.04 1.68 1.40 1ohnA4 LYS 1 HE2 -0.07 0.05 -0.01 -0.04 2.99 2.92 1ohnA4 LYS 1 HE3 -0.16 -0.03 0.01 -0.04 2.99 2.77 1ohnA4 TYR 2 H -0.61 0.11 0.06 -0.55 8.29 7.30 1ohnA4 TYR 2 HA -0.13 -0.08 0.30 -0.75 4.56 3.90 1ohnA4 TYR 2 HB2 -0.06 0.07 0.04 -0.04 3.06 3.06 1ohnA4 TYR 2 HB3 -0.17 -0.15 0.02 -0.04 2.98 2.64 1ohnA4 TYR 2 HD2 -0.07 -0.08 -0.07 -0.04 7.15 6.89 1ohnA4 TYR 2 HE2 -0.00 -0.10 0.01 -0.04 6.85 6.72 1ohnA4 TYR 3 H -0.41 -0.04 0.18 -0.55 8.29 7.47 1ohnA4 TYR 3 HA 0.01 0.28 0.81 -0.75 4.56 4.90 1ohnA4 TYR 3 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 1ohnA4 TYR 3 HB3 -0.01 0.19 -0.13 -0.04 2.98 2.99 1ohnA4 TYR 3 HD2 -0.03 0.14 -0.15 -0.04 7.15 7.07 1ohnA4 TYR 3 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.68 1ohnA4 GLY 4 H -0.43 -0.08 0.16 -0.55 8.43 7.54 1ohnA4 GLY 4 HA2 -0.25 -0.07 0.35 -0.51 4.01 3.53 1ohnA4 GLY 4 HA3 -0.05 0.30 0.68 -0.51 4.01 4.42 1ohnA4 ASN 5 H -0.06 0.19 -0.32 -0.55 8.53 7.79 1ohnA4 ASN 5 HA -0.04 0.06 0.23 -0.75 4.76 4.26 1ohnA4 ASN 5 HB2 -0.04 0.08 -0.12 -0.04 2.88 2.76 1ohnA4 ASN 5 HB3 -0.03 0.04 0.18 -0.04 2.79 2.94 1ohnA4 ASN 5 HD21 -0.01 0.00 -0.15 -0.04 7.03 6.83 1ohnA4 ASN 5 HD22 0.00 0.05 -0.05 -0.04 7.74 7.70 1ohnA4 GLY 6 H -0.17 -0.24 -0.23 -0.55 8.43 7.24 1ohnA4 GLY 6 HA2 -0.11 0.11 0.35 -0.51 4.01 3.85 1ohnA4 GLY 6 HA3 -0.12 0.11 0.37 -0.51 4.01 3.85 1ohnA4 VAL 7 H -0.32 -0.25 0.04 -0.55 8.24 7.16 1ohnA4 VAL 7 HA -0.62 0.26 0.64 -0.75 4.13 3.66 1ohnA4 VAL 7 HB -0.61 0.16 -0.02 -0.04 2.12 1.60 1ohnA4 VAL 7 HG13 -0.72 -0.01 -0.03 -0.04 0.97 0.17 1ohnA4 VAL 7 HG23 -0.77 -0.01 -0.06 -0.04 0.95 0.07 1ohnA4 HIS 8 H -1.02 0.44 0.10 -0.55 8.41 7.38 1ohnA4 HIS 8 HA -0.25 0.06 0.66 -0.75 4.63 4.34 1ohnA4 HIS 8 HB2 -0.09 -0.01 0.03 -0.04 3.26 3.16 1ohnA4 HIS 8 HB3 -0.26 0.13 -0.19 -0.04 3.20 2.84 1ohnA4 HIS 8 HD2 -0.12 0.22 -0.15 -0.04 6.97 6.88 1ohnA4 HIS 8 HE1 0.06 -0.07 -0.05 -0.04 7.75 7.65 1ohnA4 CYS 9 H 0.28 0.15 -0.07 -0.55 8.50 8.31 1ohnA4 CYS 9 HA 0.10 0.04 -0.08 -0.75 4.58 3.89 1ohnA4 CYS 9 HB2 0.13 0.07 -0.17 -0.04 2.97 2.96 1ohnA4 CYS 9 HB3 0.11 0.07 -0.34 -0.04 2.97 2.76 1ohnA4 GLY 10 H 0.26 0.04 -0.34 -0.55 8.43 7.84 1ohnA4 GLY 10 HA2 0.07 0.03 0.43 -0.51 4.01 4.02 1ohnA4 GLY 10 HA3 0.12 0.05 0.27 -0.51 4.01 3.93 1ohnA4 LYS 11 H 0.01 0.08 0.26 -0.55 8.42 8.22 1ohnA4 LYS 11 HA 0.06 0.17 0.73 -0.75 4.32 4.53 1ohnA4 LYS 11 HB2 -0.02 -0.09 0.22 -0.04 1.87 1.94 1ohnA4 LYS 11 HB3 0.13 0.06 0.05 -0.04 1.79 1.99 1ohnA4 LYS 11 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 1ohnA4 LYS 11 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 1ohnA4 LYS 11 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1ohnA4 LYS 11 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1ohnA4 LYS 11 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1ohnA4 LYS 11 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 1ohnA4 HIS 12 H -0.14 0.00 0.19 -0.55 8.41 7.93 1ohnA4 HIS 12 HA 0.05 0.15 0.58 -0.75 4.63 4.65 1ohnA4 HIS 12 HB2 0.03 0.01 0.17 -0.04 3.26 3.44 1ohnA4 HIS 12 HB3 0.03 0.08 -0.13 -0.04 3.20 3.14 1ohnA4 HIS 12 HD2 0.02 -0.01 -0.07 -0.04 6.97 6.87 1ohnA4 HIS 12 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 1ohnA4 SER 13 H -0.07 0.31 0.22 -0.55 8.46 8.37 1ohnA4 SER 13 HA -0.01 0.10 0.47 -0.75 4.49 4.30 1ohnA4 SER 13 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1ohnA4 SER 13 HB3 0.01 0.01 0.17 -0.04 3.93 4.09 1ohnA4 CYS 14 H 0.11 0.48 -0.44 -0.55 8.50 8.11 1ohnA4 CYS 14 HA 0.07 -0.10 0.14 -0.75 4.58 3.93 1ohnA4 CYS 14 HB2 0.16 0.08 0.12 -0.04 2.97 3.28 1ohnA4 CYS 14 HB3 0.32 -0.06 -0.06 -0.04 2.97 3.12 1ohnA4 THR 15 H -0.06 0.23 0.23 -0.55 8.28 8.13 1ohnA4 THR 15 HA 0.14 0.07 0.22 -0.75 4.39 4.06 1ohnA4 THR 15 HB 0.22 0.17 0.04 -0.04 4.32 4.71 1ohnA4 THR 15 HG23 0.30 0.05 -0.05 -0.04 1.22 1.47 1ohnA4 VAL 16 H 0.09 0.16 0.12 -0.55 8.24 8.05 1ohnA4 VAL 16 HA -0.36 0.02 0.24 -0.75 4.13 3.27 1ohnA4 VAL 16 HB -1.75 -0.04 0.08 -0.04 2.12 0.37 1ohnA4 VAL 16 HG13 -0.46 0.03 0.07 -0.04 0.97 0.57 1ohnA4 VAL 16 HG23 -0.58 0.05 0.04 -0.04 0.95 0.41 1ohnA4 ASP 17 H -0.22 0.13 -0.05 -0.55 8.40 7.71 1ohnA4 ASP 17 HA 0.09 0.27 0.48 -0.75 4.63 4.72 1ohnA4 ASP 17 HB2 -0.08 -0.01 0.04 -0.04 2.71 2.61 1ohnA4 ASP 17 HB3 -0.07 -0.03 0.05 -0.04 2.70 2.60 1ohnA4 TRP 18 H 0.05 0.00 -0.56 -0.55 7.97 6.91 1ohnA4 TRP 18 HA -0.02 0.10 0.43 -0.75 4.62 4.38 1ohnA4 TRP 18 HB2 -0.04 -0.04 0.12 -0.04 3.23 3.23 1ohnA4 TRP 18 HB3 -0.02 0.06 0.05 -0.04 3.23 3.29 1ohnA4 TRP 18 HD1 0.03 0.18 -0.24 -0.04 7.22 7.15 1ohnA4 TRP 18 HE1 0.02 -0.03 0.03 -0.04 10.20 10.17 1ohnA4 TRP 18 HE3 -0.02 0.02 -0.01 -0.04 7.59 7.54 1ohnA4 TRP 18 HZ2 0.01 0.04 0.02 -0.04 7.44 7.47 1ohnA4 TRP 18 HZ3 -0.01 0.07 -0.01 -0.04 7.13 7.14 1ohnA4 TRP 18 HH2 0.01 0.06 -0.00 -0.04 7.19 7.21 1ohnA4 GLY 19 H 0.41 0.41 -0.55 -0.55 8.43 8.16 1ohnA4 GLY 19 HA2 0.10 0.14 0.27 -0.51 4.01 4.01 1ohnA4 GLY 19 HA3 0.16 0.03 0.24 -0.51 4.01 3.94 1ohnA4 THR 20 H 0.02 0.21 -0.14 -0.55 8.28 7.83 1ohnA4 THR 20 HA -0.05 0.10 0.55 -0.75 4.39 4.24 1ohnA4 THR 20 HB -0.04 0.02 0.06 -0.04 4.32 4.33 1ohnA4 THR 20 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1ohnA4 ALA 21 H -0.02 0.24 -0.09 -0.55 8.40 7.99 1ohnA4 ALA 21 HA -0.13 0.07 0.55 -0.75 4.34 4.08 1ohnA4 ALA 21 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 1ohnA4 ILE 22 H -0.25 0.56 -0.02 -0.55 8.25 7.99 1ohnA4 ILE 22 HA -0.41 0.00 0.46 -0.75 4.18 3.48 1ohnA4 ILE 22 HB -0.49 0.01 0.06 -0.04 1.89 1.42 1ohnA4 ILE 22 HG12 -0.33 0.01 -0.22 -0.04 1.49 0.91 1ohnA4 ILE 22 HG13 -0.22 0.15 -0.08 -0.04 1.21 1.02 1ohnA4 ILE 22 HG23 -1.24 0.00 -0.01 -0.04 0.93 -0.36 1ohnA4 ILE 22 HD13 -0.33 -0.01 -0.06 -0.04 0.88 0.44 1ohnA4 GLY 23 H -0.15 0.30 -0.39 -0.55 8.43 7.64 1ohnA4 GLY 23 HA2 -0.09 0.10 0.32 -0.51 4.01 3.84 1ohnA4 GLY 23 HA3 -0.10 0.03 0.46 -0.51 4.01 3.89 1ohnA4 ASN 24 H -0.13 0.60 -0.02 -0.55 8.53 8.43 1ohnA4 ASN 24 HA -0.06 0.02 0.47 -0.75 4.76 4.44 1ohnA4 ASN 24 HB2 -0.08 0.04 0.17 -0.04 2.88 2.97 1ohnA4 ASN 24 HB3 -0.17 0.08 0.24 -0.04 2.79 2.90 1ohnA4 ASN 24 HD21 -0.01 0.01 0.05 -0.04 7.03 7.03 1ohnA4 ASN 24 HD22 0.04 0.00 0.00 -0.04 7.74 7.74 1ohnA4 ILE 25 H -0.34 0.61 -0.10 -0.55 8.25 7.87 1ohnA4 ILE 25 HA -0.64 0.02 0.41 -0.75 4.18 3.22 1ohnA4 ILE 25 HB -0.46 0.07 0.16 -0.04 1.89 1.61 1ohnA4 ILE 25 HG12 -2.65 -0.03 0.00 -0.04 1.49 -1.22 1ohnA4 ILE 25 HG13 -0.92 0.11 0.06 -0.04 1.21 0.41 1ohnA4 ILE 25 HG23 -0.29 -0.02 -0.12 -0.04 0.93 0.46 1ohnA4 ILE 25 HD13 -0.73 -0.05 -0.06 -0.04 0.88 0.00 1ohnA4 GLY 26 H -0.16 0.63 -0.08 -0.55 8.43 8.28 1ohnA4 GLY 26 HA2 -0.06 0.13 0.34 -0.51 4.01 3.92 1ohnA4 GLY 26 HA3 0.00 -0.02 0.38 -0.51 4.01 3.86 1ohnA4 ASN 27 H -0.03 0.56 -0.16 -0.55 8.53 8.35 1ohnA4 ASN 27 HA 0.01 0.02 0.52 -0.75 4.76 4.56 1ohnA4 ASN 27 HB2 -0.01 0.03 0.13 -0.04 2.88 2.98 1ohnA4 ASN 27 HB3 -0.01 0.13 0.18 -0.04 2.79 3.05 1ohnA4 ASN 27 HD21 0.02 0.05 -0.09 -0.04 7.03 6.98 1ohnA4 ASN 27 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1ohnA4 ASN 28 H 0.09 0.51 -0.16 -0.55 8.53 8.42 1ohnA4 ASN 28 HA 0.08 0.02 0.51 -0.75 4.76 4.62 1ohnA4 ASN 28 HB2 0.44 0.13 0.19 -0.04 2.88 3.60 1ohnA4 ASN 28 HB3 0.45 -0.06 0.04 -0.04 2.79 3.17 1ohnA4 ASN 28 HD21 0.10 0.51 0.12 -0.04 7.03 7.72 1ohnA4 ASN 28 HD22 0.10 -0.06 0.01 -0.04 7.74 7.75 1ohnA4 ALA 29 H 0.27 0.61 -0.08 -0.55 8.40 8.66 1ohnA4 ALA 29 HA 0.64 -0.05 0.60 -0.75 4.34 4.78 1ohnA4 ALA 29 HB3 0.21 0.05 0.10 -0.04 1.41 1.73 1ohnA4 ALA 30 H 0.10 0.56 -0.10 -0.55 8.40 8.41 1ohnA4 ALA 30 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 1ohnA4 ALA 30 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 1ohnA4 ALA 31 H 0.03 0.37 -0.19 -0.55 8.40 8.06 1ohnA4 ALA 31 HA -0.04 0.08 0.50 -0.75 4.34 4.12 1ohnA4 ALA 31 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1ohnA4 ASN 32 H -0.14 0.40 -0.08 -0.55 8.53 8.16 1ohnA4 ASN 32 HA -0.39 0.17 0.77 -0.75 4.76 4.56 1ohnA4 ASN 32 HB2 -1.61 0.05 0.06 -0.04 2.88 1.34 1ohnA4 ASN 32 HB3 -1.33 -0.04 0.05 -0.04 2.79 1.42 1ohnA4 ASN 32 HD21 -0.32 0.31 0.12 -0.04 7.03 7.09 1ohnA4 ASN 32 HD22 -0.19 -0.05 -0.02 -0.04 7.74 7.44 1ohnA4 TRP 33 H 0.05 0.42 0.20 -0.55 7.97 8.09 1ohnA4 TRP 33 HA 0.00 0.10 0.76 -0.75 4.62 4.73 1ohnA4 TRP 33 HB2 0.04 0.04 0.10 -0.04 3.23 3.37 1ohnA4 TRP 33 HB3 0.02 0.00 -0.16 -0.04 3.23 3.04 1ohnA4 TRP 33 HD1 -0.01 -0.12 -0.19 -0.04 7.22 6.86 1ohnA4 TRP 33 HE1 -0.05 0.05 -0.09 -0.04 10.20 10.06 1ohnA4 TRP 33 HE3 0.11 0.02 -0.12 -0.04 7.59 7.56 1ohnA4 TRP 33 HZ2 -0.16 0.05 -0.02 -0.04 7.44 7.27 1ohnA4 TRP 33 HZ3 0.18 -0.00 -0.14 -0.04 7.13 7.13 1ohnA4 TRP 33 HH2 -0.42 0.02 -0.04 -0.04 7.19 6.71 1ohnA4 ALA 34 H 0.15 0.60 0.21 -0.55 8.40 8.81 1ohnA4 ALA 34 HA 0.09 0.08 0.46 -0.75 4.34 4.21 1ohnA4 ALA 34 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1ohnA4 THR 35 H 0.05 0.04 -0.66 -0.55 8.28 7.15 1ohnA4 THR 35 HA 0.02 0.09 0.46 -0.75 4.39 4.20 1ohnA4 THR 35 HB 0.00 0.00 0.01 -0.04 4.32 4.29 1ohnA4 THR 35 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1ohnA4 GLY 36 H 0.08 0.33 -0.29 -0.55 8.43 8.00 1ohnA4 GLY 36 HA2 0.04 0.12 0.72 -0.51 4.01 4.39 1ohnA4 GLY 36 HA3 0.05 0.02 0.27 -0.51 4.01 3.84 1ohnA4 GLY 37 H 0.14 0.02 0.10 -0.55 8.43 8.15 1ohnA4 GLY 37 HA2 0.28 0.01 0.37 -0.51 4.01 4.16 1ohnA4 GLY 37 HA3 0.12 0.11 0.61 -0.51 4.01 4.34 1ohnA4 ASN 38 H 0.13 0.17 0.11 -0.55 8.53 8.40 1ohnA4 ASN 38 HA -0.08 0.12 0.83 -0.75 4.76 4.87 1ohnA4 ASN 38 HB2 -0.06 -0.03 0.13 -0.04 2.88 2.88 1ohnA4 ASN 38 HB3 -0.11 0.06 0.04 -0.04 2.79 2.74 1ohnA4 ASN 38 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.92 1ohnA4 ASN 38 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 1ohnA4 ALA 39 H -0.38 0.15 0.08 -0.55 8.40 7.70 1ohnA4 ALA 39 HA -2.75 0.06 0.43 -0.75 4.34 1.33 1ohnA4 ALA 39 HB3 -0.51 0.02 0.05 -0.04 1.41 0.93 1ohnA4 GLY 40 H -1.31 0.10 0.11 -0.55 8.43 6.78 1ohnA4 GLY 40 HA2 -0.52 -0.01 0.33 -0.51 4.01 3.31 1ohnA4 GLY 40 HA3 -0.33 0.17 0.56 -0.51 4.01 3.90 1ohnA4 TRP 41 H -0.21 0.07 -0.53 -0.55 7.97 6.75 1ohnA4 TRP 41 HA -0.11 0.23 0.51 -0.75 4.62 4.49 1ohnA4 TRP 41 HB2 -0.21 -0.07 -0.11 -0.04 3.23 2.81 1ohnA4 TRP 41 HB3 -0.10 -0.02 -0.09 -0.04 3.23 2.97 1ohnA4 TRP 41 HD1 -0.06 0.11 -0.27 -0.04 7.22 6.97 1ohnA4 TRP 41 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 1ohnA4 TRP 41 HE3 0.15 0.00 -0.06 -0.04 7.59 7.64 1ohnA4 TRP 41 HZ2 0.05 0.01 -0.04 -0.04 7.44 7.42 1ohnA4 TRP 41 HZ3 0.27 0.02 -0.03 -0.04 7.13 7.35 1ohnA4 TRP 41 HH2 0.10 0.03 -0.05 -0.04 7.19 7.23 1ohnA4 ASN 42 H 0.01 0.05 0.05 -0.55 8.53 8.10 1ohnA4 ASN 42 HA -0.09 -0.02 0.28 -0.75 4.76 4.18 1ohnA4 ASN 42 HB2 -0.06 0.08 0.04 -0.04 2.88 2.90 1ohnA4 ASN 42 HB3 -0.16 -0.01 0.05 -0.04 2.79 2.63 1ohnA4 ASN 42 HD21 -0.42 -0.03 0.01 -0.04 7.03 6.54 1ohnA4 ASN 42 HD22 -0.38 0.02 0.02 -0.04 7.74 7.36 1ohnA4 LYS 43 H -0.07 0.04 0.03 -0.55 8.42 7.86 1ohnA4 LYS 43 HA 0.21 0.23 0.36 -0.75 4.32 4.37 1ohnA4 LYS 43 HB2 0.14 0.06 0.07 -0.04 1.87 2.10 1ohnA4 LYS 43 HB3 0.28 0.03 0.06 -0.04 1.79 2.12 1ohnA4 LYS 43 HG2 -0.11 -0.07 0.06 -0.04 1.46 1.30 1ohnA4 LYS 43 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1ohnA4 LYS 43 HD2 0.08 0.04 0.02 -0.04 1.69 1.79 1ohnA4 LYS 43 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 1ohnA4 LYS 43 HE2 -0.07 -0.05 0.00 -0.04 2.99 2.83 1ohnA4 LYS 43 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00