============================================================================= 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 -18.084 -0.659 -11.335 -99.200 -91.000 TYR 3 0.840 -14.260 -3.840 -7.295 -99.200 -91.000 HIS 8 0.900 -17.189 -1.929 -6.539 -99.200 -91.000 HIS 12 0.900 -17.312 -1.278 0.963 -99.200 -91.000 TRP 18 1.040 -4.955 -3.753 -8.290 -99.200 -91.000 TRP6 18 1.020 -5.196 -1.537 -7.442 -99.200 -91.000 TRP 33 1.040 7.983 3.381 6.517 -99.200 -91.000 TRP6 33 1.020 6.709 3.489 4.489 -99.200 -91.000 TRP 41 1.040 17.426 -1.990 -3.021 -99.200 -91.000 TRP6 41 1.020 19.590 -3.005 -3.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A5 LYS 1 HA 0.13 -0.16 0.19 -0.75 4.32 3.73 1og7A5 LYS 1 HB2 0.10 -0.01 0.04 -0.04 1.87 1.96 1og7A5 LYS 1 HB3 0.09 0.02 0.07 -0.04 1.79 1.93 1og7A5 LYS 1 HG2 0.21 0.18 -0.27 -0.04 1.46 1.54 1og7A5 LYS 1 HG3 0.32 -0.13 -0.11 -0.04 1.46 1.50 1og7A5 LYS 1 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 1og7A5 LYS 1 HD3 0.07 0.02 -0.02 -0.04 1.68 1.71 1og7A5 LYS 1 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 1og7A5 LYS 1 HE3 -0.02 -0.10 -0.11 -0.04 2.99 2.72 1og7A5 TYR 2 H 0.15 0.02 0.00 -0.55 8.29 7.91 1og7A5 TYR 2 HA 0.02 0.22 0.65 -0.75 4.56 4.70 1og7A5 TYR 2 HD2 -0.28 0.06 -0.06 -0.04 7.15 6.83 1og7A5 TYR 2 HE2 -0.04 0.15 -0.22 -0.04 6.85 6.70 1og7A5 TYR 2 HB2 -0.09 0.13 0.06 -0.04 3.06 3.12 1og7A5 TYR 2 HB3 -0.13 0.00 0.13 -0.04 2.98 2.94 1og7A5 TYR 3 H -1.54 0.18 0.02 -0.55 8.29 6.40 1og7A5 TYR 3 HA -0.92 -0.07 0.31 -0.75 4.56 3.13 1og7A5 TYR 3 HD2 -0.28 0.01 -0.18 -0.04 7.15 6.66 1og7A5 TYR 3 HE2 -0.35 0.07 -0.02 -0.04 6.85 6.51 1og7A5 TYR 3 HB2 -0.28 0.26 0.05 -0.04 3.06 3.05 1og7A5 TYR 3 HB3 -0.36 -0.14 0.20 -0.04 2.98 2.64 1og7A5 GLY 4 H 0.00 0.50 -0.84 -0.55 8.43 7.55 1og7A5 GLY 4 HA2 0.06 0.11 0.25 -0.51 4.01 3.91 1og7A5 GLY 4 HA3 -0.02 0.02 0.27 -0.51 4.01 3.76 1og7A5 ASN 5 H -0.08 0.08 0.21 -0.55 8.53 8.20 1og7A5 ASN 5 HA -0.07 -0.04 0.39 -0.75 4.76 4.28 1og7A5 ASN 5 HD21 0.00 0.01 0.06 -0.04 7.03 7.07 1og7A5 ASN 5 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 1og7A5 ASN 5 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 1og7A5 ASN 5 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 1og7A5 GLY 6 H -0.06 0.10 0.00 -0.55 8.43 7.92 1og7A5 GLY 6 HA2 0.15 0.12 0.24 -0.51 4.01 4.02 1og7A5 GLY 6 HA3 0.05 0.05 0.44 -0.51 4.01 4.05 1og7A5 VAL 7 H -0.20 0.34 0.05 -0.55 8.24 7.89 1og7A5 VAL 7 HA -0.10 -0.09 0.43 -0.75 4.13 3.62 1og7A5 VAL 7 HB 0.03 -0.20 0.17 -0.04 2.12 2.08 1og7A5 VAL 7 HG13 -0.14 0.11 -0.08 -0.04 0.97 0.82 1og7A5 VAL 7 HG23 0.03 0.07 -0.01 -0.04 0.95 1.00 1og7A5 HIS 8 H 0.13 0.01 0.20 -0.55 8.41 8.20 1og7A5 HIS 8 HA 0.08 0.25 0.59 -0.75 4.63 4.79 1og7A5 HIS 8 HD2 -0.07 0.05 0.02 -0.04 6.97 6.92 1og7A5 HIS 8 HE1 -1.67 -0.11 -0.02 -0.04 7.75 5.89 1og7A5 HIS 8 HB2 0.14 0.08 0.27 -0.04 3.26 3.71 1og7A5 HIS 8 HB3 0.08 -0.04 0.19 -0.04 3.20 3.39 1og7A5 CYS 9 H 0.12 0.24 -0.65 -0.55 8.50 7.67 1og7A5 CYS 9 HA 0.08 -0.13 0.26 -0.75 4.58 4.03 1og7A5 CYS 9 HB2 0.07 0.18 0.08 -0.04 2.97 3.26 1og7A5 CYS 9 HB3 0.05 0.06 -0.02 -0.04 2.97 3.02 1og7A5 GLY 10 H 0.05 0.09 0.02 -0.55 8.43 8.04 1og7A5 GLY 10 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1og7A5 GLY 10 HA3 0.04 0.04 0.32 -0.51 4.01 3.89 1og7A5 LYS 11 H 0.08 0.40 -0.82 -0.55 8.42 7.53 1og7A5 LYS 11 HA 0.05 0.08 0.47 -0.75 4.32 4.17 1og7A5 LYS 11 HB2 0.09 -0.10 0.05 -0.04 1.87 1.87 1og7A5 LYS 11 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1og7A5 LYS 11 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1og7A5 LYS 11 HG3 0.05 0.12 -0.01 -0.04 1.46 1.58 1og7A5 LYS 11 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.65 1og7A5 LYS 11 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 1og7A5 LYS 11 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 1og7A5 LYS 11 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 1og7A5 HIS 12 H 0.18 0.50 -0.10 -0.55 8.41 8.45 1og7A5 HIS 12 HA 0.06 0.16 0.44 -0.75 4.63 4.54 1og7A5 HIS 12 HD2 0.12 -0.12 -0.02 -0.04 6.97 6.91 1og7A5 HIS 12 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 1og7A5 HIS 12 HB2 0.10 0.14 -0.02 -0.04 3.26 3.44 1og7A5 HIS 12 HB3 0.18 -0.16 0.12 -0.04 3.20 3.30 1og7A5 SER 13 H 0.22 0.23 0.18 -0.55 8.46 8.54 1og7A5 SER 13 HA -0.00 0.13 0.43 -0.75 4.49 4.30 1og7A5 SER 13 HB2 -0.24 0.22 -0.10 -0.04 3.95 3.79 1og7A5 SER 13 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.77 1og7A5 CYS 14 H 0.05 0.28 0.05 -0.55 8.50 8.33 1og7A5 CYS 14 HA 0.08 0.00 0.41 -0.75 4.58 4.33 1og7A5 CYS 14 HB2 0.07 0.07 0.13 -0.04 2.97 3.20 1og7A5 CYS 14 HB3 0.06 0.07 0.19 -0.04 2.97 3.25 1og7A5 THR 15 H 0.11 0.44 -0.59 -0.55 8.28 7.70 1og7A5 THR 15 HA 0.14 0.16 0.29 -0.75 4.39 4.23 1og7A5 THR 15 HB 0.12 0.08 0.01 -0.04 4.32 4.49 1og7A5 THR 15 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.08 1og7A5 VAL 16 H -0.03 0.08 -0.13 -0.55 8.24 7.60 1og7A5 VAL 16 HA -0.48 0.00 0.34 -0.75 4.13 3.24 1og7A5 VAL 16 HB -0.83 0.03 0.11 -0.04 2.12 1.38 1og7A5 VAL 16 HG13 -0.62 0.03 0.09 -0.04 0.97 0.43 1og7A5 VAL 16 HG23 -0.41 0.03 -0.19 -0.04 0.95 0.34 1og7A5 ASP 17 H -0.97 -0.03 -0.42 -0.55 8.40 6.43 1og7A5 ASP 17 HA -0.28 -0.01 0.21 -0.75 4.63 3.80 1og7A5 ASP 17 HB2 -0.80 -0.07 -0.04 -0.04 2.71 1.76 1og7A5 ASP 17 HB3 -0.36 0.19 0.18 -0.04 2.70 2.67 1og7A5 TRP 18 H 0.19 0.42 -0.23 -0.55 7.97 7.81 1og7A5 TRP 18 HA -0.10 0.14 0.79 -0.75 4.62 4.68 1og7A5 TRP 18 HD1 -0.05 0.04 0.02 -0.04 7.22 7.18 1og7A5 TRP 18 HE1 -0.04 0.04 -0.00 -0.04 10.20 10.16 1og7A5 TRP 18 HE3 -0.12 0.18 -0.21 -0.04 7.59 7.40 1og7A5 TRP 18 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.40 1og7A5 TRP 18 HZ3 -0.05 0.05 -0.11 -0.04 7.13 6.98 1og7A5 TRP 18 HH2 -0.02 0.04 -0.03 -0.04 7.19 7.13 1og7A5 TRP 18 HB2 -0.08 -0.01 0.16 -0.04 3.23 3.26 1og7A5 TRP 18 HB3 -0.14 0.15 -0.24 -0.04 3.23 2.96 1og7A5 GLY 19 H 0.23 0.39 0.22 -0.55 8.43 8.72 1og7A5 GLY 19 HA2 0.07 0.06 0.36 -0.51 4.01 4.00 1og7A5 GLY 19 HA3 -0.16 0.08 0.44 -0.51 4.01 3.86 1og7A5 THR 20 H -0.05 0.09 -0.40 -0.55 8.28 7.37 1og7A5 THR 20 HA -0.09 0.11 0.54 -0.75 4.39 4.20 1og7A5 THR 20 HB -0.06 0.07 -0.00 -0.04 4.32 4.28 1og7A5 THR 20 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1og7A5 ALA 21 H -0.28 0.35 -0.22 -0.55 8.40 7.71 1og7A5 ALA 21 HA -0.20 0.09 0.50 -0.75 4.34 3.98 1og7A5 ALA 21 HB3 -0.45 0.04 0.14 -0.04 1.41 1.10 1og7A5 ILE 22 H -0.83 0.37 0.06 -0.55 8.25 7.31 1og7A5 ILE 22 HA -0.33 0.08 0.54 -0.75 4.18 3.71 1og7A5 ILE 22 HB -0.26 0.03 0.04 -0.04 1.89 1.67 1og7A5 ILE 22 HG23 -0.79 0.02 0.03 -0.04 0.93 0.15 1og7A5 ILE 22 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1og7A5 ILE 22 HG12 -1.20 0.04 0.06 -0.04 1.49 0.35 1og7A5 ILE 22 HG13 -0.35 0.09 0.08 -0.04 1.21 0.99 1og7A5 GLY 23 H -0.25 0.27 -0.37 -0.55 8.43 7.54 1og7A5 GLY 23 HA2 -0.11 0.11 0.27 -0.51 4.01 3.76 1og7A5 GLY 23 HA3 -0.09 0.03 0.44 -0.51 4.01 3.87 1og7A5 ASN 24 H -0.15 0.53 -0.20 -0.55 8.53 8.17 1og7A5 ASN 24 HA -0.10 0.02 0.45 -0.75 4.76 4.37 1og7A5 ASN 24 HD21 -0.08 0.02 -0.06 -0.04 7.03 6.87 1og7A5 ASN 24 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.58 1og7A5 ASN 24 HB2 -0.10 0.09 0.18 -0.04 2.88 3.01 1og7A5 ASN 24 HB3 -0.12 0.11 0.23 -0.04 2.79 2.97 1og7A5 ILE 25 H -0.14 0.57 -0.11 -0.55 8.25 8.02 1og7A5 ILE 25 HA -0.06 0.01 0.48 -0.75 4.18 3.86 1og7A5 ILE 25 HB -0.12 0.10 0.20 -0.04 1.89 2.03 1og7A5 ILE 25 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1og7A5 ILE 25 HD13 -0.14 -0.03 -0.06 -0.04 0.88 0.61 1og7A5 ILE 25 HG12 -0.07 -0.02 0.04 -0.04 1.49 1.40 1og7A5 ILE 25 HG13 -0.12 0.09 0.09 -0.04 1.21 1.22 1og7A5 GLY 26 H -0.08 0.59 -0.13 -0.55 8.43 8.27 1og7A5 GLY 26 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1og7A5 GLY 26 HA3 0.04 0.01 0.42 -0.51 4.01 3.97 1og7A5 ASN 27 H -0.12 0.42 -0.30 -0.55 8.53 7.99 1og7A5 ASN 27 HA -0.35 0.07 0.71 -0.75 4.76 4.43 1og7A5 ASN 27 HD21 -0.12 0.52 0.06 -0.04 7.03 7.45 1og7A5 ASN 27 HD22 -0.11 -0.06 -0.06 -0.04 7.74 7.47 1og7A5 ASN 27 HB2 -0.13 0.10 0.15 -0.04 2.88 2.96 1og7A5 ASN 27 HB3 -0.17 -0.02 0.06 -0.04 2.79 2.62 1og7A5 ASN 28 H -0.09 0.57 0.02 -0.55 8.53 8.49 1og7A5 ASN 28 HA -0.06 0.05 0.69 -0.75 4.76 4.69 1og7A5 ASN 28 HD21 -0.02 0.00 0.06 -0.04 7.03 7.03 1og7A5 ASN 28 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1og7A5 ASN 28 HB2 -0.04 0.04 0.14 -0.04 2.88 2.98 1og7A5 ASN 28 HB3 -0.03 0.12 0.23 -0.04 2.79 3.07 1og7A5 ALA 29 H -0.02 0.62 -0.07 -0.55 8.40 8.38 1og7A5 ALA 29 HA 0.11 0.01 0.48 -0.75 4.34 4.19 1og7A5 ALA 29 HB3 0.18 0.06 0.09 -0.04 1.41 1.70 1og7A5 ALA 30 H -0.32 0.26 -0.47 -0.55 8.40 7.32 1og7A5 ALA 30 HA -0.45 -0.01 0.63 -0.75 4.34 3.76 1og7A5 ALA 30 HB3 -1.52 0.04 0.16 -0.04 1.41 0.05 1og7A5 ALA 31 H -0.13 0.32 -0.28 -0.55 8.40 7.76 1og7A5 ALA 31 HA -0.07 0.10 0.81 -0.75 4.34 4.42 1og7A5 ALA 31 HB3 -0.04 0.03 0.16 -0.04 1.41 1.53 1og7A5 ASN 32 H 0.04 0.35 -0.29 -0.55 8.53 8.08 1og7A5 ASN 32 HA 0.04 0.10 0.67 -0.75 4.76 4.82 1og7A5 ASN 32 HD21 0.08 0.40 0.04 -0.04 7.03 7.50 1og7A5 ASN 32 HD22 0.12 -0.03 -0.05 -0.04 7.74 7.73 1og7A5 ASN 32 HB2 0.14 0.13 0.17 -0.04 2.88 3.28 1og7A5 ASN 32 HB3 0.10 -0.22 0.21 -0.04 2.79 2.83 1og7A5 TRP 33 H 0.25 0.14 -0.31 -0.55 7.97 7.50 1og7A5 TRP 33 HA -0.01 0.04 0.37 -0.75 4.62 4.27 1og7A5 TRP 33 HD1 -0.01 0.00 0.00 -0.04 7.22 7.17 1og7A5 TRP 33 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 1og7A5 TRP 33 HE3 -0.00 0.10 -0.25 -0.04 7.59 7.40 1og7A5 TRP 33 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.36 1og7A5 TRP 33 HZ3 -0.00 -0.03 -0.11 -0.04 7.13 6.95 1og7A5 TRP 33 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 1og7A5 TRP 33 HB2 -0.01 0.26 0.15 -0.04 3.23 3.58 1og7A5 TRP 33 HB3 -0.02 0.01 -0.07 -0.04 3.23 3.12 1og7A5 ALA 34 H 0.16 0.17 -0.40 -0.55 8.40 7.78 1og7A5 ALA 34 HA 0.05 0.06 0.42 -0.75 4.34 4.11 1og7A5 ALA 34 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 1og7A5 THR 35 H 0.07 0.48 -0.28 -0.55 8.28 8.00 1og7A5 THR 35 HA -0.01 0.18 0.68 -0.75 4.39 4.49 1og7A5 THR 35 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1og7A5 THR 35 HG23 -0.08 0.03 -0.09 -0.04 1.22 1.04 1og7A5 GLY 36 H 0.09 0.47 0.19 -0.55 8.43 8.63 1og7A5 GLY 36 HA2 -0.01 0.14 0.61 -0.51 4.01 4.25 1og7A5 GLY 36 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 1og7A5 GLY 37 H 0.10 0.08 -0.12 -0.55 8.43 7.94 1og7A5 GLY 37 HA2 0.14 0.17 0.57 -0.51 4.01 4.37 1og7A5 GLY 37 HA3 0.22 0.06 0.31 -0.51 4.01 4.09 1og7A5 ASN 38 H 0.05 0.18 -0.61 -0.55 8.53 7.61 1og7A5 ASN 38 HA 0.01 0.24 0.43 -0.75 4.76 4.69 1og7A5 ASN 38 HD21 -0.01 0.06 0.04 -0.04 7.03 7.08 1og7A5 ASN 38 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1og7A5 ASN 38 HB2 -0.03 0.01 0.06 -0.04 2.88 2.88 1og7A5 ASN 38 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.71 1og7A5 ALA 39 H 0.09 0.14 0.43 -0.55 8.40 8.51 1og7A5 ALA 39 HA 0.04 0.18 0.64 -0.75 4.34 4.44 1og7A5 ALA 39 HB3 0.04 0.01 -0.01 -0.04 1.41 1.40 1og7A5 GLY 40 H 0.12 0.34 0.24 -0.55 8.43 8.59 1og7A5 GLY 40 HA2 0.06 0.12 0.64 -0.51 4.01 4.32 1og7A5 GLY 40 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 1og7A5 TRP 41 H 0.28 0.48 0.31 -0.55 7.97 8.49 1og7A5 TRP 41 HA 0.01 0.04 0.51 -0.75 4.62 4.42 1og7A5 TRP 41 HD1 0.02 -0.04 -0.02 -0.04 7.22 7.13 1og7A5 TRP 41 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.09 1og7A5 TRP 41 HE3 0.01 -0.02 0.01 -0.04 7.59 7.54 1og7A5 TRP 41 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 1og7A5 TRP 41 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 1og7A5 TRP 41 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1og7A5 TRP 41 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 1og7A5 TRP 41 HB3 0.01 -0.09 0.22 -0.04 3.23 3.34 1og7A5 ASN 42 H -0.34 0.29 0.37 -0.55 8.53 8.31 1og7A5 ASN 42 HA -0.32 0.10 0.65 -0.75 4.76 4.44 1og7A5 ASN 42 HD21 -0.09 0.08 0.09 -0.04 7.03 7.07 1og7A5 ASN 42 HD22 -0.07 -0.01 0.04 -0.04 7.74 7.66 1og7A5 ASN 42 HB2 -0.08 0.05 -0.30 -0.04 2.88 2.51 1og7A5 ASN 42 HB3 -0.12 0.07 -0.02 -0.04 2.79 2.67 1og7A5 LYS 43 H -0.21 0.12 0.05 -0.55 8.42 7.83 1og7A5 LYS 43 HA -0.16 0.04 0.19 -0.75 4.32 3.63 1og7A5 LYS 43 HB2 -0.12 -0.02 -0.06 -0.04 1.87 1.64 1og7A5 LYS 43 HB3 -0.15 0.12 -0.05 -0.04 1.79 1.68 1og7A5 LYS 43 HG2 -0.10 0.02 0.06 -0.04 1.46 1.39 1og7A5 LYS 43 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.36 1og7A5 LYS 43 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 1og7A5 LYS 43 HD3 -0.07 0.02 0.00 -0.04 1.68 1.60 1og7A5 LYS 43 HE2 -0.05 0.00 0.01 -0.04 2.99 2.92 1og7A5 LYS 43 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91