============================================================================= 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 11.113 -1.009 4.724 -99.200 -91.000 TYR 3 0.840 16.224 -7.104 0.057 -99.200 -91.000 HIS 8 0.900 15.749 -3.465 -3.091 -99.200 -91.000 HIS 12 0.900 11.578 10.441 0.061 -99.200 -91.000 TRP 18 1.040 5.918 -1.648 -0.469 -99.200 -91.000 TRP6 18 1.020 4.877 0.513 -0.396 -99.200 -91.000 TRP 33 1.040 -13.141 8.817 3.585 -99.200 -91.000 TRP6 33 1.020 -13.566 11.039 2.793 -99.200 -91.000 TRP 41 1.040 -7.947 -1.588 1.725 -99.200 -91.000 TRP6 41 1.020 -8.595 0.709 1.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA2 LYS 1 HA 0.11 0.01 0.18 -0.75 4.32 3.87 1ohmA2 LYS 1 HB2 -0.08 -0.05 0.05 -0.04 1.87 1.75 1ohmA2 LYS 1 HB3 0.04 -0.08 0.03 -0.04 1.79 1.74 1ohmA2 LYS 1 HG2 0.05 0.04 0.07 -0.04 1.46 1.57 1ohmA2 LYS 1 HG3 0.03 0.14 0.11 -0.04 1.46 1.71 1ohmA2 LYS 1 HD2 0.13 -0.11 0.06 -0.04 1.69 1.73 1ohmA2 LYS 1 HD3 0.10 0.03 0.05 -0.04 1.68 1.81 1ohmA2 LYS 1 HE2 0.08 -0.01 0.03 -0.04 2.99 3.05 1ohmA2 LYS 1 HE3 0.06 0.04 0.04 -0.04 2.99 3.09 1ohmA2 TYR 2 H -0.28 0.03 0.00 -0.55 8.29 7.49 1ohmA2 TYR 2 HA 0.02 0.23 0.58 -0.75 4.56 4.63 1ohmA2 TYR 2 HB2 -0.02 0.01 0.12 -0.04 3.06 3.14 1ohmA2 TYR 2 HB3 -0.01 0.10 -0.09 -0.04 2.98 2.94 1ohmA2 TYR 2 HD2 -0.01 0.03 -0.13 -0.04 7.15 7.00 1ohmA2 TYR 2 HE2 -0.07 -0.04 -0.01 -0.04 6.85 6.69 1ohmA2 TYR 3 H 0.01 0.16 -0.02 -0.55 8.29 7.88 1ohmA2 TYR 3 HA -0.19 -0.14 0.30 -0.75 4.56 3.78 1ohmA2 TYR 3 HB2 -0.23 0.05 0.03 -0.04 3.06 2.88 1ohmA2 TYR 3 HB3 -0.06 0.04 0.11 -0.04 2.98 3.03 1ohmA2 TYR 3 HD2 -0.07 -0.09 -0.08 -0.04 7.15 6.87 1ohmA2 TYR 3 HE2 0.03 -0.10 -0.11 -0.04 6.85 6.63 1ohmA2 GLY 4 H -0.03 -0.02 0.26 -0.55 8.43 8.09 1ohmA2 GLY 4 HA2 -0.20 0.11 0.48 -0.51 4.01 3.89 1ohmA2 GLY 4 HA3 -0.68 0.10 0.07 -0.51 4.01 3.00 1ohmA2 ASN 5 H 0.08 -0.04 0.08 -0.55 8.53 8.10 1ohmA2 ASN 5 HA 0.07 0.19 0.68 -0.75 4.76 4.95 1ohmA2 ASN 5 HB2 0.04 0.16 -0.09 -0.04 2.88 2.95 1ohmA2 ASN 5 HB3 0.08 -0.05 0.15 -0.04 2.79 2.94 1ohmA2 ASN 5 HD21 0.13 -0.08 0.08 -0.04 7.03 7.12 1ohmA2 ASN 5 HD22 0.10 0.01 -0.03 -0.04 7.74 7.78 1ohmA2 GLY 6 H 0.21 0.26 -0.00 -0.55 8.43 8.36 1ohmA2 GLY 6 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 1ohmA2 GLY 6 HA3 0.11 0.11 0.31 -0.51 4.01 4.03 1ohmA2 VAL 7 H 0.07 0.59 -0.15 -0.55 8.24 8.20 1ohmA2 VAL 7 HA -0.06 -0.00 0.31 -0.75 4.13 3.63 1ohmA2 VAL 7 HB 0.19 0.12 0.17 -0.04 2.12 2.56 1ohmA2 VAL 7 HG13 -0.16 -0.04 -0.20 -0.04 0.97 0.53 1ohmA2 VAL 7 HG23 0.30 -0.06 0.11 -0.04 0.95 1.26 1ohmA2 HIS 8 H -0.17 0.12 0.22 -0.55 8.41 8.04 1ohmA2 HIS 8 HA -0.18 0.14 0.35 -0.75 4.63 4.19 1ohmA2 HIS 8 HB2 -0.10 0.04 -0.06 -0.04 3.26 3.10 1ohmA2 HIS 8 HB3 -0.13 0.04 0.15 -0.04 3.20 3.21 1ohmA2 HIS 8 HD2 -0.57 -0.03 0.06 -0.04 6.97 6.38 1ohmA2 HIS 8 HE1 -0.23 0.07 -0.10 -0.04 7.75 7.44 1ohmA2 CYS 9 H -0.06 0.05 0.24 -0.55 8.50 8.18 1ohmA2 CYS 9 HA -0.04 0.06 0.27 -0.75 4.58 4.11 1ohmA2 CYS 9 HB2 0.23 -0.08 0.26 -0.04 2.97 3.34 1ohmA2 CYS 9 HB3 -0.04 0.12 0.11 -0.04 2.97 3.12 1ohmA2 GLY 10 H 0.39 0.30 0.30 -0.55 8.43 8.88 1ohmA2 GLY 10 HA2 0.19 0.11 0.38 -0.51 4.01 4.18 1ohmA2 GLY 10 HA3 0.28 0.18 0.34 -0.51 4.01 4.29 1ohmA2 LYS 11 H 0.04 0.22 0.14 -0.55 8.42 8.26 1ohmA2 LYS 11 HA -0.10 0.13 0.45 -0.75 4.32 4.04 1ohmA2 LYS 11 HB2 -0.35 0.02 0.07 -0.04 1.87 1.57 1ohmA2 LYS 11 HB3 -0.34 0.08 0.15 -0.04 1.79 1.65 1ohmA2 LYS 11 HG2 -0.03 -0.08 0.11 -0.04 1.46 1.42 1ohmA2 LYS 11 HG3 -0.06 0.07 0.06 -0.04 1.46 1.48 1ohmA2 LYS 11 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 1ohmA2 LYS 11 HD3 -0.06 0.04 0.02 -0.04 1.68 1.64 1ohmA2 LYS 11 HE2 -0.06 0.03 0.04 -0.04 2.99 2.95 1ohmA2 LYS 11 HE3 -0.11 0.01 0.08 -0.04 2.99 2.94 1ohmA2 HIS 12 H 0.08 -0.16 -0.80 -0.55 8.41 6.99 1ohmA2 HIS 12 HA 0.06 0.22 0.65 -0.75 4.63 4.81 1ohmA2 HIS 12 HB2 0.05 -0.03 -0.16 -0.04 3.26 3.08 1ohmA2 HIS 12 HB3 0.03 0.08 0.06 -0.04 3.20 3.33 1ohmA2 HIS 12 HD2 0.05 -0.06 -0.13 -0.04 6.97 6.78 1ohmA2 HIS 12 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 1ohmA2 SER 13 H 0.19 0.31 -0.03 -0.55 8.46 8.38 1ohmA2 SER 13 HA 0.23 -0.04 0.44 -0.75 4.49 4.37 1ohmA2 SER 13 HB2 0.02 0.17 0.07 -0.04 3.95 4.17 1ohmA2 SER 13 HB3 -0.09 -0.04 0.04 -0.04 3.93 3.81 1ohmA2 CYS 14 H 0.18 -0.05 -0.75 -0.55 8.50 7.34 1ohmA2 CYS 14 HA 0.07 0.17 0.36 -0.75 4.58 4.43 1ohmA2 CYS 14 HB2 0.09 -0.10 -0.37 -0.04 2.97 2.55 1ohmA2 CYS 14 HB3 0.08 0.12 -0.13 -0.04 2.97 2.99 1ohmA2 THR 15 H 0.11 0.50 0.25 -0.55 8.28 8.60 1ohmA2 THR 15 HA -0.01 0.24 -0.06 -0.75 4.39 3.81 1ohmA2 THR 15 HB -0.02 -0.19 0.09 -0.04 4.32 4.16 1ohmA2 THR 15 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1ohmA2 VAL 16 H -0.14 0.30 -0.00 -0.55 8.24 7.85 1ohmA2 VAL 16 HA -0.67 0.04 0.87 -0.75 4.13 3.62 1ohmA2 VAL 16 HB -0.43 0.09 0.07 -0.04 2.12 1.81 1ohmA2 VAL 16 HG13 -1.00 -0.03 -0.25 -0.04 0.97 -0.35 1ohmA2 VAL 16 HG23 -0.87 0.04 -0.22 -0.04 0.95 -0.15 1ohmA2 ASP 17 H 0.06 0.14 0.05 -0.55 8.40 8.11 1ohmA2 ASP 17 HA -0.01 0.21 0.76 -0.75 4.63 4.83 1ohmA2 ASP 17 HB2 0.08 -0.06 0.07 -0.04 2.71 2.76 1ohmA2 ASP 17 HB3 0.19 0.07 0.14 -0.04 2.70 3.06 1ohmA2 TRP 18 H 0.21 0.07 0.06 -0.55 7.97 7.76 1ohmA2 TRP 18 HA 0.01 0.11 0.34 -0.75 4.62 4.32 1ohmA2 TRP 18 HB2 0.01 0.01 0.21 -0.04 3.23 3.42 1ohmA2 TRP 18 HB3 0.03 0.08 0.14 -0.04 3.23 3.45 1ohmA2 TRP 18 HD1 0.04 -0.05 0.18 -0.04 7.22 7.36 1ohmA2 TRP 18 HE1 0.06 0.18 0.16 -0.04 10.20 10.56 1ohmA2 TRP 18 HE3 -0.01 -0.12 0.01 -0.04 7.59 7.43 1ohmA2 TRP 18 HZ2 0.05 -0.06 0.05 -0.04 7.44 7.44 1ohmA2 TRP 18 HZ3 -0.02 0.04 -0.03 -0.04 7.13 7.08 1ohmA2 TRP 18 HH2 0.00 0.06 0.00 -0.04 7.19 7.22 1ohmA2 GLY 19 H -0.10 0.49 -0.75 -0.55 8.43 7.52 1ohmA2 GLY 19 HA2 -0.16 0.17 0.22 -0.51 4.01 3.73 1ohmA2 GLY 19 HA3 -0.23 0.05 0.23 -0.51 4.01 3.56 1ohmA2 THR 20 H 0.01 0.20 -0.16 -0.55 8.28 7.79 1ohmA2 THR 20 HA -0.01 0.12 0.58 -0.75 4.39 4.32 1ohmA2 THR 20 HB 0.05 0.00 0.04 -0.04 4.32 4.38 1ohmA2 THR 20 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 1ohmA2 ALA 21 H 0.11 0.21 -0.30 -0.55 8.40 7.88 1ohmA2 ALA 21 HA 0.04 0.07 0.46 -0.75 4.34 4.14 1ohmA2 ALA 21 HB3 0.20 0.05 0.12 -0.04 1.41 1.74 1ohmA2 ILE 22 H 0.12 0.33 -0.06 -0.55 8.25 8.09 1ohmA2 ILE 22 HA -0.05 0.04 0.44 -0.75 4.18 3.85 1ohmA2 ILE 22 HB -0.06 0.03 0.03 -0.04 1.89 1.85 1ohmA2 ILE 22 HG12 -0.11 0.02 0.00 -0.04 1.49 1.37 1ohmA2 ILE 22 HG13 -0.13 0.16 0.06 -0.04 1.21 1.26 1ohmA2 ILE 22 HG23 0.23 0.00 -0.01 -0.04 0.93 1.11 1ohmA2 ILE 22 HD13 -0.34 -0.00 -0.05 -0.04 0.88 0.45 1ohmA2 GLY 23 H -0.07 0.34 -0.41 -0.55 8.43 7.75 1ohmA2 GLY 23 HA2 -0.07 0.07 0.32 -0.51 4.01 3.82 1ohmA2 GLY 23 HA3 -0.09 -0.00 0.54 -0.51 4.01 3.94 1ohmA2 CYS 24 H -0.12 0.62 -0.02 -0.55 8.50 8.43 1ohmA2 CYS 24 HA -0.15 -0.00 0.39 -0.75 4.58 4.06 1ohmA2 CYS 24 HB2 -0.21 0.12 0.26 -0.04 2.97 3.09 1ohmA2 CYS 24 HB3 -0.25 -0.04 0.01 -0.04 2.97 2.65 1ohmA2 ILE 25 H -0.80 0.39 0.05 -0.55 8.25 7.34 1ohmA2 ILE 25 HA -2.48 -0.04 0.34 -0.75 4.18 1.25 1ohmA2 ILE 25 HB -0.29 0.04 0.04 -0.04 1.89 1.65 1ohmA2 ILE 25 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 1ohmA2 ILE 25 HG13 0.07 -0.03 0.00 -0.04 1.21 1.22 1ohmA2 ILE 25 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.58 1ohmA2 ILE 25 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.74 1ohmA2 GLY 26 H -0.33 0.47 -0.37 -0.55 8.43 7.65 1ohmA2 GLY 26 HA2 -0.15 0.12 0.35 -0.51 4.01 3.82 1ohmA2 GLY 26 HA3 -0.18 0.03 0.35 -0.51 4.01 3.70 1ohmA2 ASN 27 H -0.15 0.49 0.16 -0.55 8.53 8.49 1ohmA2 ASN 27 HA -0.04 0.03 0.40 -0.75 4.76 4.41 1ohmA2 ASN 27 HB2 -0.06 0.15 0.17 -0.04 2.88 3.11 1ohmA2 ASN 27 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 1ohmA2 ASN 27 HD21 -0.02 0.00 0.04 -0.04 7.03 7.01 1ohmA2 ASN 27 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1ohmA2 ASN 28 H -0.12 0.47 -0.11 -0.55 8.53 8.22 1ohmA2 ASN 28 HA 0.13 0.05 0.49 -0.75 4.76 4.67 1ohmA2 ASN 28 HB2 0.12 0.02 0.07 -0.04 2.88 3.05 1ohmA2 ASN 28 HB3 0.36 0.09 -0.03 -0.04 2.79 3.17 1ohmA2 ASN 28 HD21 0.40 -0.05 0.00 -0.04 7.03 7.34 1ohmA2 ASN 28 HD22 0.22 -0.01 -0.17 -0.04 7.74 7.74 1ohmA2 ALA 29 H -0.15 0.39 -0.44 -0.55 8.40 7.66 1ohmA2 ALA 29 HA 0.40 -0.29 0.62 -0.75 4.34 4.31 1ohmA2 ALA 29 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29 1ohmA2 ALA 30 H 0.03 0.46 -0.10 -0.55 8.40 8.24 1ohmA2 ALA 30 HA 0.10 0.23 0.29 -0.75 4.34 4.20 1ohmA2 ALA 30 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1ohmA2 ALA 31 H 0.10 0.21 -0.41 -0.55 8.40 7.76 1ohmA2 ALA 31 HA 0.08 0.07 0.64 -0.75 4.34 4.38 1ohmA2 ALA 31 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 1ohmA2 ASN 32 H 0.21 0.46 -0.11 -0.55 8.53 8.55 1ohmA2 ASN 32 HA 0.12 0.19 0.84 -0.75 4.76 5.15 1ohmA2 ASN 32 HB2 0.11 -0.11 0.06 -0.04 2.88 2.90 1ohmA2 ASN 32 HB3 0.15 0.04 -0.06 -0.04 2.79 2.88 1ohmA2 ASN 32 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 1ohmA2 ASN 32 HD22 0.17 -0.05 0.04 -0.04 7.74 7.85 1ohmA2 TRP 33 H 0.31 0.81 0.18 -0.55 7.97 8.72 1ohmA2 TRP 33 HA 0.05 0.15 0.48 -0.75 4.62 4.54 1ohmA2 TRP 33 HB2 0.05 0.21 -0.28 -0.04 3.23 3.17 1ohmA2 TRP 33 HB3 0.10 -0.36 -0.04 -0.04 3.23 2.89 1ohmA2 TRP 33 HD1 0.04 0.08 -0.47 -0.04 7.22 6.83 1ohmA2 TRP 33 HE1 0.03 0.06 -0.09 -0.04 10.20 10.16 1ohmA2 TRP 33 HE3 0.04 0.09 -0.27 -0.04 7.59 7.40 1ohmA2 TRP 33 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.40 1ohmA2 TRP 33 HZ3 0.02 0.02 -0.07 -0.04 7.13 7.07 1ohmA2 TRP 33 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 1ohmA2 ALA 34 H -0.46 0.14 0.05 -0.55 8.40 7.58 1ohmA2 ALA 34 HA -0.14 0.17 0.49 -0.75 4.34 4.11 1ohmA2 ALA 34 HB3 -0.99 0.03 0.05 -0.04 1.41 0.46 1ohmA2 THR 35 H 0.05 -0.10 -0.01 -0.55 8.28 7.68 1ohmA2 THR 35 HA 0.45 0.03 0.36 -0.75 4.39 4.47 1ohmA2 THR 35 HB 0.30 -0.02 0.09 -0.04 4.32 4.65 1ohmA2 THR 35 HG23 0.02 0.05 0.07 -0.04 1.22 1.32 1ohmA2 GLY 36 H 0.43 0.06 0.16 -0.55 8.43 8.53 1ohmA2 GLY 36 HA2 0.05 0.22 0.11 -0.51 4.01 3.88 1ohmA2 GLY 36 HA3 -0.23 0.08 0.19 -0.51 4.01 3.54 1ohmA2 GLY 37 H 0.33 -0.06 -0.01 -0.55 8.43 8.15 1ohmA2 GLY 37 HA2 0.03 0.28 0.33 -0.51 4.01 4.15 1ohmA2 GLY 37 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 1ohmA2 ASN 38 H -0.03 0.02 -0.29 -0.55 8.53 7.68 1ohmA2 ASN 38 HA -0.08 0.18 0.37 -0.75 4.76 4.48 1ohmA2 ASN 38 HB2 -0.01 0.21 -0.11 -0.04 2.88 2.92 1ohmA2 ASN 38 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.69 1ohmA2 ASN 38 HD21 -0.04 0.16 0.14 -0.04 7.03 7.25 1ohmA2 ASN 38 HD22 -0.03 0.02 0.05 -0.04 7.74 7.73 1ohmA2 ALA 39 H -0.12 0.25 0.08 -0.55 8.40 8.07 1ohmA2 ALA 39 HA -0.41 0.09 0.62 -0.75 4.34 3.89 1ohmA2 ALA 39 HB3 -0.14 0.05 0.04 -0.04 1.41 1.33 1ohmA2 GLY 40 H -0.09 0.07 -0.59 -0.55 8.43 7.28 1ohmA2 GLY 40 HA2 0.03 0.08 0.20 -0.51 4.01 3.82 1ohmA2 GLY 40 HA3 0.01 0.09 0.28 -0.51 4.01 3.87 1ohmA2 TRP 41 H -0.09 0.01 -0.46 -0.55 7.97 6.88 1ohmA2 TRP 41 HA 0.02 0.20 0.58 -0.75 4.62 4.67 1ohmA2 TRP 41 HB2 0.03 -0.02 0.01 -0.04 3.23 3.21 1ohmA2 TRP 41 HB3 0.03 0.05 -0.05 -0.04 3.23 3.22 1ohmA2 TRP 41 HD1 0.03 0.02 -0.74 -0.04 7.22 6.49 1ohmA2 TRP 41 HE1 0.03 0.10 -0.13 -0.04 10.20 10.15 1ohmA2 TRP 41 HE3 0.04 -0.00 -0.23 -0.04 7.59 7.36 1ohmA2 TRP 41 HZ2 0.02 0.04 -0.05 -0.04 7.44 7.41 1ohmA2 TRP 41 HZ3 0.06 -0.12 -0.16 -0.04 7.13 6.86 1ohmA2 TRP 41 HH2 0.03 -0.06 -0.06 -0.04 7.19 7.06 1ohmA2 ASN 42 H -1.11 -0.01 -0.08 -0.55 8.53 6.78 1ohmA2 ASN 42 HA -0.17 0.14 0.10 -0.75 4.76 4.07 1ohmA2 ASN 42 HB2 -0.47 -0.07 0.13 -0.04 2.88 2.43 1ohmA2 ASN 42 HB3 -0.28 0.06 0.12 -0.04 2.79 2.65 1ohmA2 ASN 42 HD21 -1.56 0.07 0.10 -0.04 7.03 5.60 1ohmA2 ASN 42 HD22 -3.53 -0.01 -0.04 -0.04 7.74 4.11 1ohmA2 LYS 43 H -0.04 0.20 -0.71 -0.55 8.42 7.32 1ohmA2 LYS 43 HA 0.01 0.02 0.64 -0.75 4.32 4.25 1ohmA2 LYS 43 HB2 0.05 -0.03 -0.10 -0.04 1.87 1.75 1ohmA2 LYS 43 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1ohmA2 LYS 43 HG2 0.11 0.02 0.04 -0.04 1.46 1.59 1ohmA2 LYS 43 HG3 0.06 -0.05 -0.03 -0.04 1.46 1.40 1ohmA2 LYS 43 HD2 0.03 -0.03 -0.45 -0.04 1.69 1.20 1ohmA2 LYS 43 HD3 0.07 0.14 -0.17 -0.04 1.68 1.68 1ohmA2 LYS 43 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1ohmA2 LYS 43 HE3 0.00 -0.07 -0.12 -0.04 2.99 2.76 1ohmA2 CYS 44 H 0.18 0.66 0.06 -0.55 8.50 8.86 1ohmA2 CYS 44 HA 0.11 0.03 0.11 -0.75 4.58 4.08 1ohmA2 CYS 44 HB2 0.18 0.03 0.09 -0.04 2.97 3.23 1ohmA2 CYS 44 HB3 0.39 0.00 -0.02 -0.04 2.97 3.30