============================================================================= 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 -15.997 4.521 -13.449 -99.200 -91.000 TYR 3 0.840 -17.178 1.038 -11.195 -99.200 -91.000 HIS 8 0.900 -14.959 1.628 -7.591 -99.200 -91.000 HIS 12 0.900 -11.047 4.295 -2.175 -99.200 -91.000 TRP 18 1.040 -5.532 -3.642 -8.506 -99.200 -91.000 TRP6 18 1.020 -5.789 -1.415 -7.701 -99.200 -91.000 TRP 33 1.040 11.688 1.779 8.599 -99.200 -91.000 TRP6 33 1.020 10.588 -0.251 9.237 -99.200 -91.000 TRP 41 1.040 13.707 -4.039 -5.214 -99.200 -91.000 TRP6 41 1.020 14.973 -5.611 -6.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A4 LYS 1 HA -0.04 -0.11 0.16 -0.75 4.32 3.58 1og7A4 LYS 1 HB2 -0.00 0.06 -0.12 -0.04 1.87 1.77 1og7A4 LYS 1 HB3 -0.03 -0.08 -0.13 -0.04 1.79 1.51 1og7A4 LYS 1 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1og7A4 LYS 1 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1og7A4 LYS 1 HD2 0.05 0.04 -0.04 -0.04 1.69 1.70 1og7A4 LYS 1 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.70 1og7A4 LYS 1 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 1og7A4 LYS 1 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1og7A4 TYR 2 H -0.26 0.02 0.03 -0.55 8.29 7.54 1og7A4 TYR 2 HA -0.26 0.13 0.60 -0.75 4.56 4.27 1og7A4 TYR 2 HD2 -0.37 0.11 -0.15 -0.04 7.15 6.71 1og7A4 TYR 2 HE2 -0.06 -0.01 0.05 -0.04 6.85 6.79 1og7A4 TYR 2 HB2 -0.44 0.08 0.12 -0.04 3.06 2.78 1og7A4 TYR 2 HB3 -1.31 -0.01 0.20 -0.04 2.98 1.82 1og7A4 TYR 3 H -1.79 -0.01 0.06 -0.55 8.29 5.99 1og7A4 TYR 3 HA -0.22 0.05 0.28 -0.75 4.56 3.92 1og7A4 TYR 3 HD2 -0.79 -0.14 -0.03 -0.04 7.15 6.15 1og7A4 TYR 3 HE2 -0.62 0.03 -0.04 -0.04 6.85 6.17 1og7A4 TYR 3 HB2 -0.33 -0.05 -0.12 -0.04 3.06 2.51 1og7A4 TYR 3 HB3 -0.70 -0.14 0.14 -0.04 2.98 2.25 1og7A4 GLY 4 H 0.01 0.24 -0.08 -0.55 8.43 8.05 1og7A4 GLY 4 HA2 -0.02 -0.17 0.40 -0.51 4.01 3.71 1og7A4 GLY 4 HA3 0.00 0.18 0.32 -0.51 4.01 4.00 1og7A4 ASN 5 H -0.06 -0.16 0.07 -0.55 8.53 7.84 1og7A4 ASN 5 HA -0.06 0.21 0.36 -0.75 4.76 4.52 1og7A4 ASN 5 HD21 -0.15 -0.06 0.00 -0.04 7.03 6.79 1og7A4 ASN 5 HD22 -0.09 0.02 -0.01 -0.04 7.74 7.62 1og7A4 ASN 5 HB2 -0.06 0.11 0.08 -0.04 2.88 2.97 1og7A4 ASN 5 HB3 -0.12 -0.14 0.15 -0.04 2.79 2.64 1og7A4 GLY 6 H -0.19 -0.04 0.19 -0.55 8.43 7.85 1og7A4 GLY 6 HA2 -0.27 0.29 0.47 -0.51 4.01 3.99 1og7A4 GLY 6 HA3 -0.38 0.13 0.34 -0.51 4.01 3.59 1og7A4 VAL 7 H -0.23 -0.16 0.13 -0.55 8.24 7.43 1og7A4 VAL 7 HA -0.21 0.13 -0.08 -0.75 4.13 3.21 1og7A4 VAL 7 HB -0.23 -0.05 0.21 -0.04 2.12 2.01 1og7A4 VAL 7 HG13 0.04 0.01 -0.01 -0.04 0.97 0.96 1og7A4 VAL 7 HG23 -0.09 -0.01 0.12 -0.04 0.95 0.93 1og7A4 HIS 8 H -0.08 0.02 0.14 -0.55 8.41 7.96 1og7A4 HIS 8 HA 0.44 0.08 0.27 -0.75 4.63 4.67 1og7A4 HIS 8 HD2 0.16 -0.06 -0.04 -0.04 6.97 6.99 1og7A4 HIS 8 HE1 -1.06 -0.02 -0.20 -0.04 7.75 6.42 1og7A4 HIS 8 HB2 0.06 0.16 0.37 -0.04 3.26 3.81 1og7A4 HIS 8 HB3 0.18 -0.21 0.18 -0.04 3.20 3.30 1og7A4 CYS 9 H 0.39 0.05 0.10 -0.55 8.50 8.48 1og7A4 CYS 9 HA 0.12 -0.02 0.49 -0.75 4.58 4.42 1og7A4 CYS 9 HB2 0.12 0.03 0.12 -0.04 2.97 3.20 1og7A4 CYS 9 HB3 0.06 0.10 0.06 -0.04 2.97 3.15 1og7A4 GLY 10 H 0.06 0.12 0.12 -0.55 8.43 8.19 1og7A4 GLY 10 HA2 0.02 0.14 0.50 -0.51 4.01 4.16 1og7A4 GLY 10 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1og7A4 LYS 11 H 0.14 0.46 -0.55 -0.55 8.42 7.91 1og7A4 LYS 11 HA 0.12 0.09 0.36 -0.75 4.32 4.13 1og7A4 LYS 11 HB2 0.33 -0.10 0.04 -0.04 1.87 2.10 1og7A4 LYS 11 HB3 0.27 0.05 -0.00 -0.04 1.79 2.06 1og7A4 LYS 11 HG2 0.11 0.03 0.02 -0.04 1.46 1.58 1og7A4 LYS 11 HG3 0.12 0.07 0.04 -0.04 1.46 1.65 1og7A4 LYS 11 HD2 0.13 0.01 0.01 -0.04 1.69 1.80 1og7A4 LYS 11 HD3 0.30 -0.09 0.01 -0.04 1.68 1.85 1og7A4 LYS 11 HE2 0.28 0.02 -0.01 -0.04 2.99 3.24 1og7A4 LYS 11 HE3 0.14 0.03 0.00 -0.04 2.99 3.12 1og7A4 HIS 12 H 0.27 0.50 -0.08 -0.55 8.41 8.56 1og7A4 HIS 12 HA 0.08 0.13 0.39 -0.75 4.63 4.47 1og7A4 HIS 12 HD2 0.02 0.06 0.07 -0.04 6.97 7.08 1og7A4 HIS 12 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 1og7A4 HIS 12 HB2 0.06 0.11 -0.08 -0.04 3.26 3.31 1og7A4 HIS 12 HB3 0.04 -0.02 0.16 -0.04 3.20 3.33 1og7A4 SER 13 H 0.03 0.20 -0.09 -0.55 8.46 8.06 1og7A4 SER 13 HA 0.06 -0.03 0.28 -0.75 4.49 4.03 1og7A4 SER 13 HB2 -0.00 0.07 -0.21 -0.04 3.95 3.76 1og7A4 SER 13 HB3 0.04 0.03 0.09 -0.04 3.93 4.06 1og7A4 CYS 14 H 0.16 0.27 -0.97 -0.55 8.50 7.41 1og7A4 CYS 14 HA 0.10 -0.23 -0.58 -0.75 4.58 3.12 1og7A4 CYS 14 HB2 0.05 0.20 -0.02 -0.04 2.97 3.16 1og7A4 CYS 14 HB3 0.00 -0.07 0.01 -0.04 2.97 2.88 1og7A4 THR 15 H 0.19 0.44 -0.22 -0.55 8.28 8.15 1og7A4 THR 15 HA 0.06 -0.08 0.50 -0.75 4.39 4.12 1og7A4 THR 15 HB 0.13 0.07 0.21 -0.04 4.32 4.69 1og7A4 THR 15 HG23 0.22 -0.05 -0.07 -0.04 1.22 1.27 1og7A4 VAL 16 H -1.25 0.25 0.26 -0.55 8.24 6.95 1og7A4 VAL 16 HA -0.39 0.09 0.02 -0.75 4.13 3.10 1og7A4 VAL 16 HB -1.32 -0.17 0.05 -0.04 2.12 0.65 1og7A4 VAL 16 HG13 -0.40 -0.03 -0.02 -0.04 0.97 0.48 1og7A4 VAL 16 HG23 -1.36 0.02 0.08 -0.04 0.95 -0.35 1og7A4 ASP 17 H 0.05 0.02 -0.61 -0.55 8.40 7.31 1og7A4 ASP 17 HA 0.00 0.09 0.29 -0.75 4.63 4.25 1og7A4 ASP 17 HB2 -0.09 0.19 0.37 -0.04 2.71 3.14 1og7A4 ASP 17 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1og7A4 TRP 18 H 0.41 0.20 -0.14 -0.55 7.97 7.89 1og7A4 TRP 18 HA -0.02 0.11 0.39 -0.75 4.62 4.35 1og7A4 TRP 18 HD1 -0.01 0.06 0.03 -0.04 7.22 7.25 1og7A4 TRP 18 HE1 -0.00 0.06 0.01 -0.04 10.20 10.23 1og7A4 TRP 18 HE3 -0.01 -0.16 -0.26 -0.04 7.59 7.12 1og7A4 TRP 18 HZ2 0.01 0.06 -0.00 -0.04 7.44 7.47 1og7A4 TRP 18 HZ3 0.03 0.05 -0.08 -0.04 7.13 7.09 1og7A4 TRP 18 HH2 0.02 0.10 -0.05 -0.04 7.19 7.23 1og7A4 TRP 18 HB2 -0.01 0.00 0.19 -0.04 3.23 3.37 1og7A4 TRP 18 HB3 -0.02 0.11 0.08 -0.04 3.23 3.35 1og7A4 GLY 19 H 0.28 0.54 -0.75 -0.55 8.43 7.95 1og7A4 GLY 19 HA2 0.09 0.15 0.26 -0.51 4.01 4.01 1og7A4 GLY 19 HA3 -0.13 0.05 0.37 -0.51 4.01 3.79 1og7A4 THR 20 H -0.01 0.15 -0.30 -0.55 8.28 7.58 1og7A4 THR 20 HA -0.05 0.11 0.54 -0.75 4.39 4.23 1og7A4 THR 20 HB -0.03 0.05 -0.00 -0.04 4.32 4.30 1og7A4 THR 20 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1og7A4 ALA 21 H -0.16 0.22 -0.18 -0.55 8.40 7.74 1og7A4 ALA 21 HA -0.14 0.08 0.49 -0.75 4.34 4.02 1og7A4 ALA 21 HB3 -0.35 0.03 0.15 -0.04 1.41 1.20 1og7A4 ILE 22 H -0.56 0.34 -0.02 -0.55 8.25 7.46 1og7A4 ILE 22 HA -0.26 0.05 0.42 -0.75 4.18 3.63 1og7A4 ILE 22 HB -0.23 0.07 -0.03 -0.04 1.89 1.66 1og7A4 ILE 22 HG23 -0.23 0.01 0.03 -0.04 0.93 0.70 1og7A4 ILE 22 HD13 -1.87 -0.02 -0.03 -0.04 0.88 -1.08 1og7A4 ILE 22 HG12 -0.74 -0.00 0.11 -0.04 1.49 0.82 1og7A4 ILE 22 HG13 -0.67 0.02 -0.01 -0.04 1.21 0.51 1og7A4 GLY 23 H -0.16 0.38 -0.33 -0.55 8.43 7.77 1og7A4 GLY 23 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 1og7A4 GLY 23 HA3 -0.07 0.02 0.52 -0.51 4.01 3.97 1og7A4 ASN 24 H -0.09 0.58 -0.11 -0.55 8.53 8.36 1og7A4 ASN 24 HA -0.05 0.02 0.48 -0.75 4.76 4.46 1og7A4 ASN 24 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 1og7A4 ASN 24 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1og7A4 ASN 24 HB2 -0.05 0.04 0.16 -0.04 2.88 2.99 1og7A4 ASN 24 HB3 -0.07 0.12 0.20 -0.04 2.79 2.99 1og7A4 ILE 25 H -0.10 0.52 -0.08 -0.55 8.25 8.04 1og7A4 ILE 25 HA -0.04 0.03 0.50 -0.75 4.18 3.92 1og7A4 ILE 25 HB -0.12 0.06 0.16 -0.04 1.89 1.95 1og7A4 ILE 25 HG23 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1og7A4 ILE 25 HD13 -0.15 -0.03 -0.07 -0.04 0.88 0.60 1og7A4 ILE 25 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.40 1og7A4 ILE 25 HG13 -0.10 0.09 0.05 -0.04 1.21 1.21 1og7A4 GLY 26 H -0.08 0.56 -0.18 -0.55 8.43 8.19 1og7A4 GLY 26 HA2 -0.07 0.10 0.35 -0.51 4.01 3.88 1og7A4 GLY 26 HA3 -0.07 -0.02 0.45 -0.51 4.01 3.87 1og7A4 ASN 27 H -0.07 0.64 -0.03 -0.55 8.53 8.53 1og7A4 ASN 27 HA -0.11 0.00 0.43 -0.75 4.76 4.33 1og7A4 ASN 27 HD21 -0.08 -0.01 0.02 -0.04 7.03 6.92 1og7A4 ASN 27 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1og7A4 ASN 27 HB2 -0.05 0.02 0.11 -0.04 2.88 2.92 1og7A4 ASN 27 HB3 -0.04 0.10 0.16 -0.04 2.79 2.97 1og7A4 ASN 28 H -0.03 0.55 -0.21 -0.55 8.53 8.29 1og7A4 ASN 28 HA 0.00 0.02 0.39 -0.75 4.76 4.42 1og7A4 ASN 28 HD21 0.10 0.04 -0.07 -0.04 7.03 7.06 1og7A4 ASN 28 HD22 0.26 -0.02 -0.06 -0.04 7.74 7.88 1og7A4 ASN 28 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 1og7A4 ASN 28 HB3 0.01 0.13 0.20 -0.04 2.79 3.10 1og7A4 ALA 29 H -0.03 0.56 -0.11 -0.55 8.40 8.28 1og7A4 ALA 29 HA 0.02 -0.01 0.57 -0.75 4.34 4.17 1og7A4 ALA 29 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1og7A4 ALA 30 H -0.13 0.73 0.03 -0.55 8.40 8.48 1og7A4 ALA 30 HA -0.38 -0.02 0.30 -0.75 4.34 3.49 1og7A4 ALA 30 HB3 -0.30 0.01 0.12 -0.04 1.41 1.20 1og7A4 ALA 31 H -0.13 0.32 -0.68 -0.55 8.40 7.36 1og7A4 ALA 31 HA 0.01 0.17 0.86 -0.75 4.34 4.63 1og7A4 ALA 31 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1og7A4 ASN 32 H 0.01 0.42 0.13 -0.55 8.53 8.55 1og7A4 ASN 32 HA 0.09 0.11 0.61 -0.75 4.76 4.82 1og7A4 ASN 32 HD21 0.05 0.51 0.13 -0.04 7.03 7.68 1og7A4 ASN 32 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1og7A4 ASN 32 HB2 0.04 0.20 0.27 -0.04 2.88 3.35 1og7A4 ASN 32 HB3 0.06 -0.37 0.10 -0.04 2.79 2.53 1og7A4 TRP 33 H -0.02 0.15 -0.51 -0.55 7.97 7.05 1og7A4 TRP 33 HA 0.00 0.26 0.16 -0.75 4.62 4.29 1og7A4 TRP 33 HD1 -0.00 -0.03 0.06 -0.04 7.22 7.21 1og7A4 TRP 33 HE1 -0.00 -0.04 0.03 -0.04 10.20 10.15 1og7A4 TRP 33 HE3 -0.01 0.01 0.03 -0.04 7.59 7.58 1og7A4 TRP 33 HZ2 -0.00 -0.05 0.04 -0.04 7.44 7.38 1og7A4 TRP 33 HZ3 -0.01 -0.04 0.09 -0.04 7.13 7.13 1og7A4 TRP 33 HH2 -0.00 -0.05 0.03 -0.04 7.19 7.13 1og7A4 TRP 33 HB2 -0.01 0.00 -0.32 -0.04 3.23 2.86 1og7A4 TRP 33 HB3 -0.00 -0.02 0.18 -0.04 3.23 3.34 1og7A4 ALA 34 H -0.05 0.50 -0.27 -0.55 8.40 8.04 1og7A4 ALA 34 HA 0.01 -0.02 0.12 -0.75 4.34 3.69 1og7A4 ALA 34 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 1og7A4 THR 35 H 0.09 0.36 -0.50 -0.55 8.28 7.68 1og7A4 THR 35 HA 0.06 0.15 0.82 -0.75 4.39 4.67 1og7A4 THR 35 HB 0.14 0.09 0.07 -0.04 4.32 4.58 1og7A4 THR 35 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1og7A4 GLY 36 H 0.08 0.66 0.25 -0.55 8.43 8.87 1og7A4 GLY 36 HA2 0.01 0.09 0.40 -0.51 4.01 4.00 1og7A4 GLY 36 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 1og7A4 GLY 37 H 0.05 0.04 -0.49 -0.55 8.43 7.49 1og7A4 GLY 37 HA2 0.14 0.06 0.20 -0.51 4.01 3.90 1og7A4 GLY 37 HA3 0.07 0.19 0.69 -0.51 4.01 4.45 1og7A4 ASN 38 H 0.06 0.46 -0.19 -0.55 8.53 8.32 1og7A4 ASN 38 HA 0.06 0.05 0.14 -0.75 4.76 4.27 1og7A4 ASN 38 HD21 0.03 0.50 0.17 -0.04 7.03 7.69 1og7A4 ASN 38 HD22 0.03 -0.08 0.06 -0.04 7.74 7.70 1og7A4 ASN 38 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 1og7A4 ASN 38 HB3 0.04 -0.00 0.16 -0.04 2.79 2.95 1og7A4 ALA 39 H 0.06 0.13 -0.14 -0.55 8.40 7.90 1og7A4 ALA 39 HA 0.04 0.16 0.53 -0.75 4.34 4.32 1og7A4 ALA 39 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1og7A4 GLY 40 H 0.12 0.12 -0.31 -0.55 8.43 7.81 1og7A4 GLY 40 HA2 0.13 0.02 0.15 -0.51 4.01 3.79 1og7A4 GLY 40 HA3 0.10 0.18 0.74 -0.51 4.01 4.52 1og7A4 TRP 41 H 0.24 0.43 0.15 -0.55 7.97 8.23 1og7A4 TRP 41 HA 0.00 0.18 0.74 -0.75 4.62 4.79 1og7A4 TRP 41 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.13 1og7A4 TRP 41 HE1 -0.01 -0.02 0.00 -0.04 10.20 10.14 1og7A4 TRP 41 HE3 0.00 0.14 -0.00 -0.04 7.59 7.69 1og7A4 TRP 41 HZ2 -0.00 -0.02 -0.00 -0.04 7.44 7.38 1og7A4 TRP 41 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1og7A4 TRP 41 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 1og7A4 TRP 41 HB2 0.00 -0.04 -0.03 -0.04 3.23 3.13 1og7A4 TRP 41 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 1og7A4 ASN 42 H 0.09 0.09 -0.05 -0.55 8.53 8.10 1og7A4 ASN 42 HA -0.00 0.01 0.49 -0.75 4.76 4.50 1og7A4 ASN 42 HD21 -0.02 -0.05 -0.11 -0.04 7.03 6.81 1og7A4 ASN 42 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.58 1og7A4 ASN 42 HB2 0.04 0.10 0.10 -0.04 2.88 3.08 1og7A4 ASN 42 HB3 0.01 -0.00 0.12 -0.04 2.79 2.88 1og7A4 LYS 43 H -0.11 0.17 0.15 -0.55 8.42 8.07 1og7A4 LYS 43 HA -0.16 0.11 0.15 -0.75 4.32 3.67 1og7A4 LYS 43 HB2 -0.21 0.08 0.08 -0.04 1.87 1.77 1og7A4 LYS 43 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.70 1og7A4 LYS 43 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.30 1og7A4 LYS 43 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1og7A4 LYS 43 HD2 -0.17 0.04 -0.00 -0.04 1.69 1.51 1og7A4 LYS 43 HD3 -0.23 0.02 -0.01 -0.04 1.68 1.42 1og7A4 LYS 43 HE2 -0.10 -0.02 0.00 -0.04 2.99 2.83 1og7A4 LYS 43 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86