============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 6 0.840 5.210 1.141 3.645 -99.200 -91.000 HIS 18 0.900 1.482 -3.893 1.574 -99.200 -91.000 TRP 34 1.040 4.242 -4.218 -5.899 -99.200 -91.000 TRP6 34 1.020 2.405 -3.160 -4.783 -99.200 -91.000 TYR 58 0.840 -5.324 0.688 5.870 -99.200 -91.000 TYR 73 0.840 7.809 4.575 0.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gksA27 ASP 1 HA -0.01 0.07 0.16 -0.75 4.63 4.08 1gksA27 ASP 1 HB2 -0.02 0.09 0.08 -0.04 2.71 2.82 1gksA27 ASP 1 HB3 -0.03 -0.10 0.09 -0.04 2.70 2.62 1gksA27 GLY 2 H 0.00 0.18 0.11 -0.55 8.43 8.17 1gksA27 GLY 2 HA2 0.03 0.00 0.12 -0.51 4.01 3.65 1gksA27 GLY 2 HA3 0.09 0.22 0.30 -0.51 4.01 4.11 1gksA27 GLU 3 H -0.22 0.10 -0.24 -0.55 8.60 7.70 1gksA27 GLU 3 HA -1.05 0.10 0.45 -0.75 4.29 3.02 1gksA27 GLU 3 HB2 -0.41 0.05 -0.05 -0.04 2.09 1.64 1gksA27 GLU 3 HB3 -1.22 0.06 0.03 -0.04 1.99 0.82 1gksA27 GLU 3 HG2 -0.18 0.07 -0.00 -0.04 2.34 2.19 1gksA27 GLU 3 HG3 -0.20 -0.06 0.04 -0.04 2.34 2.07 1gksA27 SER 4 H -0.12 0.23 -0.18 -0.55 8.46 7.84 1gksA27 SER 4 HA -0.05 0.01 0.35 -0.75 4.49 4.04 1gksA27 SER 4 HB2 -0.03 0.10 0.07 -0.04 3.95 4.05 1gksA27 SER 4 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 1gksA27 ILE 5 H -0.03 0.59 -0.21 -0.55 8.25 8.05 1gksA27 ILE 5 HA -0.00 -0.02 0.42 -0.75 4.18 3.82 1gksA27 ILE 5 HB 0.02 0.05 0.07 -0.04 1.89 1.98 1gksA27 ILE 5 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1gksA27 ILE 5 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 1gksA27 ILE 5 HG23 0.00 0.06 -0.14 -0.04 0.93 0.81 1gksA27 ILE 5 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 1gksA27 TYR 6 H 0.09 0.68 -0.06 -0.55 8.29 8.45 1gksA27 TYR 6 HA -0.01 -0.06 0.31 -0.75 4.56 4.04 1gksA27 TYR 6 HB2 0.12 0.02 0.14 -0.04 3.06 3.30 1gksA27 TYR 6 HB3 -0.15 0.07 0.20 -0.04 2.98 3.07 1gksA27 TYR 6 HD2 0.05 0.06 -0.17 -0.04 7.15 7.05 1gksA27 TYR 6 HE2 0.08 0.05 -0.13 -0.04 6.85 6.81 1gksA27 ILE 7 H 0.06 0.64 -0.15 -0.55 8.25 8.26 1gksA27 ILE 7 HA -0.01 -0.02 0.61 -0.75 4.18 4.01 1gksA27 ILE 7 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1gksA27 ILE 7 HG12 0.25 -0.03 -0.04 -0.04 1.49 1.62 1gksA27 ILE 7 HG13 0.14 0.10 0.04 -0.04 1.21 1.45 1gksA27 ILE 7 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 1gksA27 ILE 7 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 1gksA27 ASN 8 H -0.01 0.53 0.07 -0.55 8.53 8.57 1gksA27 ASN 8 HA -0.01 0.17 1.01 -0.75 4.76 5.18 1gksA27 ASN 8 HB2 -0.01 0.05 0.11 -0.04 2.88 3.00 1gksA27 ASN 8 HB3 -0.00 -0.03 -0.00 -0.04 2.79 2.71 1gksA27 ASN 8 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.84 1gksA27 ASN 8 HD22 -0.00 0.44 -0.44 -0.04 7.74 7.70 1gksA27 GLY 9 H -0.01 0.43 0.34 -0.55 8.43 8.65 1gksA27 GLY 9 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 1gksA27 GLY 9 HA3 -0.00 -0.10 0.35 -0.51 4.01 3.74 1gksA27 THR 10 H -0.00 0.29 -0.62 -0.55 8.28 7.40 1gksA27 THR 10 HA 0.05 0.09 0.61 -0.75 4.39 4.38 1gksA27 THR 10 HB 0.00 0.18 -0.06 -0.04 4.32 4.40 1gksA27 THR 10 HG23 -0.06 -0.03 -0.24 -0.04 1.22 0.86 1gksA27 ALA 11 H 0.17 0.23 -0.05 -0.55 8.40 8.20 1gksA27 ALA 11 HA 0.06 0.02 0.67 -0.75 4.34 4.34 1gksA27 ALA 11 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 1gksA27 PRO 12 HA 0.04 0.06 0.32 -0.51 4.44 4.35 1gksA27 PRO 12 HB2 0.05 0.07 -0.04 -0.04 2.28 2.31 1gksA27 PRO 12 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1gksA27 PRO 12 HG2 0.12 0.03 -0.07 -0.04 2.03 2.07 1gksA27 PRO 12 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1gksA27 PRO 12 HD2 -0.19 0.15 0.35 -0.04 3.68 3.95 1gksA27 PRO 12 HD3 -0.08 0.07 0.13 -0.04 3.65 3.73 1gksA27 THR 13 H 0.02 0.08 0.06 -0.55 8.28 7.90 1gksA27 THR 13 HA -0.02 0.07 0.28 -0.75 4.39 3.96 1gksA27 THR 13 HB -0.06 -0.02 -0.02 -0.04 4.32 4.18 1gksA27 THR 13 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1gksA27 CYS 14 H -0.18 0.24 0.16 -0.55 8.50 8.17 1gksA27 CYS 14 HA -0.04 0.08 0.35 -0.75 4.58 4.21 1gksA27 CYS 14 HB2 -0.97 0.06 0.14 -0.04 2.97 2.16 1gksA27 CYS 14 HB3 -0.27 -0.04 0.06 -0.04 2.97 2.68 1gksA27 SER 15 H -0.53 0.59 -0.06 -0.55 8.46 7.92 1gksA27 SER 15 HA -0.12 -0.09 0.26 -0.75 4.49 3.79 1gksA27 SER 15 HB2 -0.18 0.02 -0.01 -0.04 3.95 3.74 1gksA27 SER 15 HB3 -0.07 0.13 0.03 -0.04 3.93 3.98 1gksA27 SER 16 H -0.05 0.61 -0.66 -0.55 8.46 7.82 1gksA27 SER 16 HA 0.01 0.06 0.54 -0.75 4.49 4.34 1gksA27 SER 16 HB2 0.02 0.04 -0.02 -0.04 3.95 3.94 1gksA27 SER 16 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 1gksA27 CYS 17 H 0.03 0.50 -0.07 -0.55 8.50 8.42 1gksA27 CYS 17 HA -0.01 0.13 0.83 -0.75 4.58 4.78 1gksA27 CYS 17 HB2 0.01 0.06 0.17 -0.04 2.97 3.17 1gksA27 CYS 17 HB3 -0.14 0.03 -0.03 -0.04 2.97 2.79 1gksA27 HIS 18 H 0.19 0.42 0.16 -0.55 8.41 8.63 1gksA27 HIS 18 HA 0.12 0.11 0.17 -0.75 4.63 4.29 1gksA27 HIS 18 HB2 0.24 0.01 -0.04 -0.04 3.26 3.43 1gksA27 HIS 18 HB3 0.38 0.02 -0.06 -0.04 3.20 3.50 1gksA27 HIS 18 HD2 0.06 0.04 0.07 -0.04 6.97 7.09 1gksA27 HIS 18 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 1gksA27 ASP 19 H 0.20 0.13 -0.52 -0.55 8.40 7.67 1gksA27 ASP 19 HA 0.23 0.03 0.44 -0.75 4.63 4.57 1gksA27 ASP 19 HB2 0.23 -0.09 0.09 -0.04 2.71 2.89 1gksA27 ASP 19 HB3 0.11 0.17 -0.04 -0.04 2.70 2.90 1gksA27 ARG 20 H 0.07 0.35 -0.22 -0.55 8.46 8.12 1gksA27 ARG 20 HA 0.05 0.17 0.78 -0.75 4.34 4.59 1gksA27 ARG 20 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 1gksA27 ARG 20 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1gksA27 ARG 20 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1gksA27 ARG 20 HG3 0.05 0.02 -0.34 -0.04 1.67 1.36 1gksA27 ARG 20 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1gksA27 ARG 20 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1gksA27 GLY 21 H 0.03 0.27 0.04 -0.55 8.43 8.23 1gksA27 GLY 21 HA2 -0.05 0.17 0.17 -0.51 4.01 3.79 1gksA27 GLY 21 HA3 -0.01 0.06 0.40 -0.51 4.01 3.95 1gksA27 VAL 22 H -0.04 0.24 -0.03 -0.55 8.24 7.86 1gksA27 VAL 22 HA -0.03 0.05 0.36 -0.75 4.13 3.76 1gksA27 VAL 22 HB -0.01 0.07 0.12 -0.04 2.12 2.26 1gksA27 VAL 22 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 1gksA27 VAL 22 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1gksA27 ALA 23 H -0.03 0.13 0.17 -0.55 8.40 8.12 1gksA27 ALA 23 HA -0.03 0.02 0.32 -0.75 4.34 3.89 1gksA27 ALA 23 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 1gksA27 GLY 24 H -0.05 0.29 -0.32 -0.55 8.43 7.80 1gksA27 GLY 24 HA2 -0.06 0.04 0.22 -0.51 4.01 3.69 1gksA27 GLY 24 HA3 -0.06 -0.01 0.39 -0.51 4.01 3.81 1gksA27 ALA 25 H -0.12 0.46 -0.63 -0.55 8.40 7.56 1gksA27 ALA 25 HA -0.21 0.06 0.32 -0.75 4.34 3.76 1gksA27 ALA 25 HB3 -0.53 -0.04 -0.14 -0.04 1.41 0.66 1gksA27 PRO 26 HA -0.25 -0.00 0.44 -0.51 4.44 4.11 1gksA27 PRO 26 HB2 -2.05 0.01 -0.11 -0.04 2.28 0.08 1gksA27 PRO 26 HB3 -0.85 0.14 0.05 -0.04 2.02 1.32 1gksA27 PRO 26 HG2 -0.54 -0.04 0.06 -0.04 2.03 1.47 1gksA27 PRO 26 HG3 -0.79 0.02 0.04 -0.04 2.03 1.26 1gksA27 PRO 26 HD2 -0.09 -0.01 0.17 -0.04 3.68 3.72 1gksA27 PRO 26 HD3 -0.25 0.21 0.20 -0.04 3.65 3.76 1gksA27 GLU 27 H 0.06 0.04 0.13 -0.55 8.60 8.28 1gksA27 GLU 27 HA 0.30 0.18 0.44 -0.75 4.29 4.45 1gksA27 GLU 27 HB2 0.12 -0.05 -0.01 -0.04 2.09 2.11 1gksA27 GLU 27 HB3 0.14 0.02 0.05 -0.04 1.99 2.16 1gksA27 GLU 27 HG2 0.08 -0.02 -0.19 -0.04 2.34 2.17 1gksA27 GLU 27 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1gksA27 LEU 28 H 0.19 0.19 0.08 -0.55 8.37 8.29 1gksA27 LEU 28 HA 0.02 0.08 0.47 -0.75 4.35 4.16 1gksA27 LEU 28 HB2 0.05 0.04 0.00 -0.04 1.64 1.69 1gksA27 LEU 28 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.55 1gksA27 LEU 28 HG -0.11 -0.01 -0.02 -0.04 1.64 1.46 1gksA27 LEU 28 HD13 -0.32 0.02 -0.04 -0.04 0.93 0.54 1gksA27 LEU 28 HD23 0.15 0.02 -0.10 -0.04 0.89 0.92 1gksA27 ASN 29 H -0.07 0.09 -0.07 -0.55 8.53 7.93 1gksA27 ASN 29 HA -0.02 0.11 0.16 -0.75 4.76 4.25 1gksA27 ASN 29 HB2 0.00 -0.03 0.21 -0.04 2.88 3.01 1gksA27 ASN 29 HB3 -0.03 0.12 0.14 -0.04 2.79 2.97 1gksA27 ASN 29 HD21 0.04 -0.04 -0.09 -0.04 7.03 6.89 1gksA27 ASN 29 HD22 0.04 -0.01 0.10 -0.04 7.74 7.83 1gksA27 ALA 30 H 0.16 0.10 -0.47 -0.55 8.40 7.64 1gksA27 ALA 30 HA 0.10 0.13 0.69 -0.75 4.34 4.51 1gksA27 ALA 30 HB3 0.16 0.08 -0.08 -0.04 1.41 1.52 1gksA27 PRO 31 HA 0.20 0.05 0.33 -0.51 4.44 4.52 1gksA27 PRO 31 HB2 0.06 -0.02 0.06 -0.04 2.28 2.33 1gksA27 PRO 31 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 1gksA27 PRO 31 HG2 0.03 0.07 0.04 -0.04 2.03 2.12 1gksA27 PRO 31 HG3 0.02 0.18 0.07 -0.04 2.03 2.26 1gksA27 PRO 31 HD2 0.06 0.16 -0.00 -0.04 3.68 3.85 1gksA27 PRO 31 HD3 0.05 0.09 -0.21 -0.04 3.65 3.54 1gksA27 GLU 32 H 0.08 0.15 -0.24 -0.55 8.60 8.04 1gksA27 GLU 32 HA 0.04 0.02 0.36 -0.75 4.29 3.97 1gksA27 GLU 32 HB2 0.03 0.04 0.01 -0.04 2.09 2.13 1gksA27 GLU 32 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1gksA27 GLU 32 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1gksA27 GLU 32 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1gksA27 ASP 33 H 0.06 0.51 -0.17 -0.55 8.40 8.24 1gksA27 ASP 33 HA -0.14 0.04 0.37 -0.75 4.63 4.15 1gksA27 ASP 33 HB2 -0.26 0.17 0.04 -0.04 2.71 2.62 1gksA27 ASP 33 HB3 -0.46 -0.04 0.08 -0.04 2.70 2.24 1gksA27 TRP 34 H 0.21 0.45 -0.23 -0.55 7.97 7.86 1gksA27 TRP 34 HA 0.01 0.10 0.74 -0.75 4.62 4.72 1gksA27 TRP 34 HB2 -0.01 0.05 0.04 -0.04 3.23 3.27 1gksA27 TRP 34 HB3 -0.01 -0.03 0.04 -0.04 3.23 3.19 1gksA27 TRP 34 HD1 -0.01 0.05 -0.33 -0.04 7.22 6.90 1gksA27 TRP 34 HE1 0.01 0.62 -0.23 -0.04 10.20 10.57 1gksA27 TRP 34 HE3 -0.00 -0.02 -0.07 -0.04 7.59 7.46 1gksA27 TRP 34 HZ2 0.05 0.15 -0.25 -0.04 7.44 7.35 1gksA27 TRP 34 HZ3 -0.00 -0.05 -0.08 -0.04 7.13 6.95 1gksA27 TRP 34 HH2 -0.05 -0.05 -0.08 -0.04 7.19 6.97 1gksA27 ALA 35 H 0.12 0.39 -0.03 -0.55 8.40 8.33 1gksA27 ALA 35 HA 0.08 -0.02 0.32 -0.75 4.34 3.97 1gksA27 ALA 35 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 1gksA27 ASP 36 H 0.02 0.14 -0.36 -0.55 8.40 7.65 1gksA27 ASP 36 HA 0.03 0.12 0.67 -0.75 4.63 4.69 1gksA27 ASP 36 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.67 1gksA27 ASP 36 HB3 0.00 -0.03 0.08 -0.04 2.70 2.71 1gksA27 ARG 37 H 0.08 0.47 -0.22 -0.55 8.46 8.24 1gksA27 ARG 37 HA 0.04 0.09 0.62 -0.75 4.34 4.34 1gksA27 ARG 37 HB2 0.24 0.05 0.14 -0.04 1.90 2.29 1gksA27 ARG 37 HB3 0.14 -0.03 -0.04 -0.04 1.80 1.84 1gksA27 ARG 37 HG2 -0.06 -0.03 -0.04 -0.04 1.67 1.50 1gksA27 ARG 37 HG3 -0.09 -0.01 0.04 -0.04 1.67 1.57 1gksA27 ARG 37 HD2 -0.65 -0.04 0.03 -0.04 3.22 2.52 1gksA27 ARG 37 HD3 -0.23 -0.07 -0.00 -0.04 3.22 2.87 1gksA27 PRO 38 HA 0.05 0.02 0.43 -0.51 4.44 4.44 1gksA27 PRO 38 HB2 0.05 -0.04 0.15 -0.04 2.28 2.39 1gksA27 PRO 38 HB3 0.04 -0.03 0.11 -0.04 2.02 2.09 1gksA27 PRO 38 HG2 0.03 0.00 0.09 -0.04 2.03 2.12 1gksA27 PRO 38 HG3 0.03 0.07 0.09 -0.04 2.03 2.19 1gksA27 PRO 38 HD2 0.06 0.05 0.19 -0.04 3.68 3.93 1gksA27 PRO 38 HD3 0.04 0.33 0.30 -0.04 3.65 4.28 1gksA27 SER 39 H 0.06 0.19 0.23 -0.55 8.46 8.40 1gksA27 SER 39 HA 0.07 0.11 0.28 -0.75 4.49 4.20 1gksA27 SER 39 HB2 0.00 -0.08 0.01 -0.04 3.95 3.84 1gksA27 SER 39 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 1gksA27 SER 40 H 0.03 0.04 -0.45 -0.55 8.46 7.53 1gksA27 SER 40 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1gksA27 SER 40 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 1gksA27 SER 40 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 1gksA27 VAL 41 H -0.01 0.20 0.28 -0.55 8.24 8.16 1gksA27 VAL 41 HA 0.00 0.11 0.34 -0.75 4.13 3.84 1gksA27 VAL 41 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 1gksA27 VAL 41 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1gksA27 VAL 41 HG23 -0.05 0.04 0.08 -0.04 0.95 0.99 1gksA27 ASP 42 H 0.00 0.08 -0.22 -0.55 8.40 7.72 1gksA27 ASP 42 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1gksA27 ASP 42 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 1gksA27 ASP 42 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 1gksA27 GLU 43 H 0.02 0.34 -0.31 -0.55 8.60 8.11 1gksA27 GLU 43 HA 0.03 0.08 0.67 -0.75 4.29 4.31 1gksA27 GLU 43 HB2 0.04 0.19 0.15 -0.04 2.09 2.42 1gksA27 GLU 43 HB3 0.03 0.01 0.03 -0.04 1.99 2.03 1gksA27 GLU 43 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1gksA27 GLU 43 HG3 0.02 -0.11 -0.02 -0.04 2.34 2.19 1gksA27 LEU 44 H 0.04 0.56 0.02 -0.55 8.37 8.45 1gksA27 LEU 44 HA 0.08 0.01 0.29 -0.75 4.35 3.97 1gksA27 LEU 44 HB2 0.05 0.00 0.07 -0.04 1.64 1.71 1gksA27 LEU 44 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 1gksA27 LEU 44 HG 0.08 0.18 -0.17 -0.04 1.64 1.69 1gksA27 LEU 44 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1gksA27 LEU 44 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 1gksA27 VAL 45 H 0.03 0.65 -0.22 -0.55 8.24 8.15 1gksA27 VAL 45 HA 0.03 0.01 0.39 -0.75 4.13 3.80 1gksA27 VAL 45 HB 0.03 -0.09 0.01 -0.04 2.12 2.03 1gksA27 VAL 45 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1gksA27 VAL 45 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1gksA27 GLU 46 H 0.04 0.45 -0.23 -0.55 8.60 8.30 1gksA27 GLU 46 HA 0.04 -0.02 0.44 -0.75 4.29 3.99 1gksA27 GLU 46 HB2 0.03 0.13 0.18 -0.04 2.09 2.39 1gksA27 GLU 46 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1gksA27 GLU 46 HG2 0.03 0.19 0.19 -0.04 2.34 2.70 1gksA27 GLU 46 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1gksA27 SER 47 H 0.05 0.37 -0.09 -0.55 8.46 8.24 1gksA27 SER 47 HA 0.05 0.03 0.29 -0.75 4.49 4.11 1gksA27 SER 47 HB2 0.07 0.14 0.09 -0.04 3.95 4.22 1gksA27 SER 47 HB3 0.06 -0.03 0.00 -0.04 3.93 3.92 1gksA27 THR 48 H 0.07 0.53 -0.27 -0.55 8.28 8.07 1gksA27 THR 48 HA 0.14 0.06 0.45 -0.75 4.39 4.28 1gksA27 THR 48 HB 0.05 0.01 0.09 -0.04 4.32 4.42 1gksA27 THR 48 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1gksA27 LEU 49 H 0.08 0.72 0.04 -0.55 8.37 8.65 1gksA27 LEU 49 HA 0.13 -0.11 0.39 -0.75 4.35 4.00 1gksA27 LEU 49 HB2 0.05 0.10 0.24 -0.04 1.64 2.00 1gksA27 LEU 49 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 1gksA27 LEU 49 HG 0.06 0.10 0.06 -0.04 1.64 1.82 1gksA27 LEU 49 HD13 0.04 -0.05 -0.07 -0.04 0.93 0.80 1gksA27 LEU 49 HD23 0.07 -0.05 -0.03 -0.04 0.89 0.83 1gksA27 ALA 50 H 0.06 0.67 -0.07 -0.55 8.40 8.51 1gksA27 ALA 50 HA 0.03 -0.02 0.52 -0.75 4.34 4.11 1gksA27 ALA 50 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1gksA27 GLY 51 H 0.08 0.35 -0.29 -0.55 8.43 8.01 1gksA27 GLY 51 HA2 0.10 -0.02 0.20 -0.51 4.01 3.78 1gksA27 GLY 51 HA3 0.04 0.17 0.41 -0.51 4.01 4.13 1gksA27 LYS 52 H 0.07 0.11 0.09 -0.55 8.42 8.13 1gksA27 LYS 52 HA 0.02 0.11 0.79 -0.75 4.32 4.49 1gksA27 LYS 52 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 1gksA27 LYS 52 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 1gksA27 LYS 52 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.38 1gksA27 LYS 52 HG3 0.01 0.01 0.05 -0.04 1.46 1.50 1gksA27 LYS 52 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1gksA27 LYS 52 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1gksA27 LYS 52 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1gksA27 LYS 52 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1gksA27 GLY 53 H 0.00 0.12 0.11 -0.55 8.43 8.12 1gksA27 GLY 53 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1gksA27 GLY 53 HA3 -0.01 0.02 0.44 -0.51 4.01 3.94 1gksA27 ALA 54 H -0.02 0.15 0.19 -0.55 8.40 8.18 1gksA27 ALA 54 HA -0.01 0.12 0.55 -0.75 4.34 4.25 1gksA27 ALA 54 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1gksA27 MET 55 H 0.02 0.51 -0.21 -0.55 8.47 8.24 1gksA27 MET 55 HA 0.07 0.02 0.41 -0.75 4.52 4.27 1gksA27 MET 55 HB2 0.09 -0.02 0.13 -0.04 2.15 2.32 1gksA27 MET 55 HB3 0.09 -0.23 0.13 -0.04 2.03 1.97 1gksA27 MET 55 HG2 0.24 0.22 -0.10 -0.04 2.63 2.94 1gksA27 MET 55 HG3 0.28 0.02 0.03 -0.04 2.56 2.85 1gksA27 MET 55 HE3 0.12 0.01 -0.06 -0.04 2.10 2.13 1gksA27 PRO 56 HA -0.05 0.03 0.45 -0.51 4.44 4.36 1gksA27 PRO 56 HB2 -0.38 0.03 -0.08 -0.04 2.28 1.80 1gksA27 PRO 56 HB3 -0.15 0.00 0.07 -0.04 2.02 1.89 1gksA27 PRO 56 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.98 1gksA27 PRO 56 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1gksA27 PRO 56 HD2 0.14 0.02 0.17 -0.04 3.68 3.97 1gksA27 PRO 56 HD3 0.04 0.22 0.26 -0.04 3.65 4.13 1gksA27 ALA 57 H -0.07 0.05 0.14 -0.55 8.40 7.97 1gksA27 ALA 57 HA 0.03 0.11 0.05 -0.75 4.34 3.78 1gksA27 ALA 57 HB3 -0.02 0.02 0.18 -0.04 1.41 1.55 1gksA27 TYR 58 H 0.18 0.54 0.32 -0.55 8.29 8.77 1gksA27 TYR 58 HA 0.01 0.13 0.63 -0.75 4.56 4.58 1gksA27 TYR 58 HB2 0.03 0.12 -0.13 -0.04 3.06 3.03 1gksA27 TYR 58 HB3 0.02 -0.15 0.08 -0.04 2.98 2.89 1gksA27 TYR 58 HD2 0.03 0.04 -0.04 -0.04 7.15 7.14 1gksA27 TYR 58 HE2 0.03 -0.02 -0.20 -0.04 6.85 6.62 1gksA27 ASP 59 H 0.05 0.60 -0.02 -0.55 8.40 8.48 1gksA27 ASP 59 HA 0.06 -0.07 0.41 -0.75 4.63 4.28 1gksA27 ASP 59 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 1gksA27 ASP 59 HB3 0.02 0.07 0.16 -0.04 2.70 2.90 1gksA27 GLY 60 H 0.06 0.25 0.28 -0.55 8.43 8.48 1gksA27 GLY 60 HA2 0.02 -0.08 0.30 -0.51 4.01 3.74 1gksA27 GLY 60 HA3 0.01 0.17 0.68 -0.51 4.01 4.36 1gksA27 ARG 61 H 0.02 0.29 -0.19 -0.55 8.46 8.03 1gksA27 ARG 61 HA 0.04 0.03 0.54 -0.75 4.34 4.19 1gksA27 ARG 61 HB2 -0.06 -0.00 0.19 -0.04 1.90 1.99 1gksA27 ARG 61 HB3 0.11 0.08 0.08 -0.04 1.80 2.02 1gksA27 ARG 61 HG2 -0.19 0.07 0.08 -0.04 1.67 1.60 1gksA27 ARG 61 HG3 -0.03 -0.06 0.07 -0.04 1.67 1.60 1gksA27 ARG 61 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 1gksA27 ARG 61 HD3 -0.03 -0.11 -0.16 -0.04 3.22 2.87 1gksA27 ALA 62 H 0.19 0.67 0.16 -0.55 8.40 8.87 1gksA27 ALA 62 HA 0.08 0.11 0.66 -0.75 4.34 4.43 1gksA27 ALA 62 HB3 0.09 -0.01 -0.02 -0.04 1.41 1.43 1gksA27 ASP 63 H 0.04 0.15 0.11 -0.55 8.40 8.16 1gksA27 ASP 63 HA 0.04 0.18 0.68 -0.75 4.63 4.77 1gksA27 ASP 63 HB2 0.03 0.16 0.08 -0.04 2.71 2.94 1gksA27 ASP 63 HB3 0.02 -0.05 0.13 -0.04 2.70 2.77 1gksA27 ARG 64 H 0.03 0.24 0.14 -0.55 8.46 8.31 1gksA27 ARG 64 HA 0.02 0.07 0.39 -0.75 4.34 4.07 1gksA27 ARG 64 HB2 0.02 0.08 0.13 -0.04 1.90 2.10 1gksA27 ARG 64 HB3 0.02 -0.03 0.10 -0.04 1.80 1.84 1gksA27 ARG 64 HG2 0.01 -0.00 -0.24 -0.04 1.67 1.40 1gksA27 ARG 64 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1gksA27 ARG 64 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1gksA27 ARG 64 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1gksA27 GLU 65 H 0.01 0.08 -0.30 -0.55 8.60 7.85 1gksA27 GLU 65 HA 0.01 0.07 0.40 -0.75 4.29 4.01 1gksA27 GLU 65 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1gksA27 GLU 65 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1gksA27 GLU 65 HG2 0.01 0.03 0.00 -0.04 2.34 2.33 1gksA27 GLU 65 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1gksA27 ASP 66 H 0.01 0.12 -0.09 -0.55 8.40 7.89 1gksA27 ASP 66 HA 0.01 0.05 0.42 -0.75 4.63 4.36 1gksA27 ASP 66 HB2 0.01 0.02 0.16 -0.04 2.71 2.87 1gksA27 ASP 66 HB3 0.01 0.11 0.03 -0.04 2.70 2.80 1gksA27 LEU 67 H 0.00 0.55 -0.16 -0.55 8.37 8.22 1gksA27 LEU 67 HA -0.05 0.03 0.31 -0.75 4.35 3.88 1gksA27 LEU 67 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 1gksA27 LEU 67 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.51 1gksA27 LEU 67 HG 0.01 0.01 -0.48 -0.04 1.64 1.14 1gksA27 LEU 67 HD13 0.05 0.00 -0.19 -0.04 0.93 0.75 1gksA27 LEU 67 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.65 1gksA27 VAL 68 H 0.00 0.76 -0.10 -0.55 8.24 8.35 1gksA27 VAL 68 HA -0.01 -0.06 0.32 -0.75 4.13 3.63 1gksA27 VAL 68 HB 0.00 0.19 0.18 -0.04 2.12 2.45 1gksA27 VAL 68 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1gksA27 VAL 68 HG23 0.00 0.00 0.00 -0.04 0.95 0.91 1gksA27 LYS 69 H 0.00 0.46 -0.24 -0.55 8.42 8.09 1gksA27 LYS 69 HA 0.01 -0.04 0.43 -0.75 4.32 3.97 1gksA27 LYS 69 HB2 0.01 0.24 0.16 -0.04 1.87 2.23 1gksA27 LYS 69 HB3 0.02 -0.17 0.02 -0.04 1.79 1.61 1gksA27 LYS 69 HG2 0.00 0.25 0.13 -0.04 1.46 1.81 1gksA27 LYS 69 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1gksA27 LYS 69 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1gksA27 LYS 69 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1gksA27 LYS 69 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1gksA27 LYS 69 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1gksA27 ALA 70 H 0.02 0.50 -0.04 -0.55 8.40 8.34 1gksA27 ALA 70 HA 0.17 0.07 0.49 -0.75 4.34 4.32 1gksA27 ALA 70 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1gksA27 ILE 71 H -0.00 0.73 0.00 -0.55 8.25 8.43 1gksA27 ILE 71 HA -0.07 0.02 0.37 -0.75 4.18 3.75 1gksA27 ILE 71 HB -0.03 0.05 0.06 -0.04 1.89 1.93 1gksA27 ILE 71 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1gksA27 ILE 71 HG13 -0.02 0.13 -0.03 -0.04 1.21 1.25 1gksA27 ILE 71 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1gksA27 ILE 71 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 1gksA27 GLU 72 H -0.04 0.75 -0.01 -0.55 8.60 8.76 1gksA27 GLU 72 HA -0.14 0.00 0.40 -0.75 4.29 3.80 1gksA27 GLU 72 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.02 1gksA27 GLU 72 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 1gksA27 GLU 72 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1gksA27 GLU 72 HG3 -0.00 0.17 0.24 -0.04 2.34 2.70 1gksA27 TYR 73 H 0.03 0.53 -0.19 -0.55 8.29 8.11 1gksA27 TYR 73 HA -0.11 -0.02 0.37 -0.75 4.56 4.04 1gksA27 TYR 73 HB2 -0.07 -0.21 0.05 -0.04 3.06 2.79 1gksA27 TYR 73 HB3 -0.08 0.25 0.14 -0.04 2.98 3.25 1gksA27 TYR 73 HD2 -0.17 0.03 -0.06 -0.04 7.15 6.91 1gksA27 TYR 73 HE2 -0.74 0.01 -0.09 -0.04 6.85 5.99 1gksA27 MET 74 H -0.27 0.69 -0.07 -0.55 8.47 8.28 1gksA27 MET 74 HA -0.85 -0.04 0.34 -0.75 4.52 3.21 1gksA27 MET 74 HB2 -0.16 -0.04 0.04 -0.04 2.15 1.96 1gksA27 MET 74 HB3 -0.27 0.10 0.17 -0.04 2.03 1.99 1gksA27 MET 74 HG2 -0.53 0.02 -0.20 -0.04 2.63 1.87 1gksA27 MET 74 HG3 -0.26 -0.08 -0.14 -0.04 2.56 2.04 1gksA27 MET 74 HE3 -0.14 -0.02 -0.08 -0.04 2.10 1.82 1gksA27 LEU 75 H -0.45 0.72 -0.03 -0.55 8.37 8.07 1gksA27 LEU 75 HA -0.76 -0.01 0.35 -0.75 4.35 3.18 1gksA27 LEU 75 HB2 -0.29 0.08 0.15 -0.04 1.64 1.54 1gksA27 LEU 75 HB3 -0.33 -0.08 0.05 -0.04 1.64 1.24 1gksA27 LEU 75 HG -0.47 0.14 0.04 -0.04 1.64 1.31 1gksA27 LEU 75 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.68 1gksA27 LEU 75 HD23 -0.81 -0.01 -0.03 -0.04 0.89 0.00 1gksA27 SER 76 H -0.35 0.62 -0.26 -0.55 8.46 7.92 1gksA27 SER 76 HA -0.19 -0.04 0.36 -0.75 4.49 3.86 1gksA27 SER 76 HB2 -0.24 0.15 0.13 -0.04 3.95 3.96 1gksA27 SER 76 HB3 -0.13 -0.10 0.14 -0.04 3.93 3.80 1gksA27 THR 77 H -0.41 0.58 -0.45 -0.55 8.28 7.45 1gksA27 THR 77 HA -0.16 0.13 0.82 -0.75 4.39 4.42 1gksA27 THR 77 HB -0.14 -0.04 0.18 -0.04 4.32 4.28 1gksA27 THR 77 HG23 -0.42 0.05 0.02 -0.04 1.22 0.82 1gksA27 LEU 78 H -0.25 0.65 -0.11 -0.55 8.37 8.11 1gksA27 LEU 78 HA -0.08 0.01 0.38 -0.75 4.35 3.90 1gksA27 LEU 78 HB2 -0.21 0.13 0.13 -0.04 1.64 1.65 1gksA27 LEU 78 HB3 -0.11 -0.08 0.05 -0.04 1.64 1.46 1gksA27 LEU 78 HG -0.47 0.14 0.11 -0.04 1.64 1.37 1gksA27 LEU 78 HD13 -0.93 -0.00 -0.02 -0.04 0.93 -0.06 1gksA27 LEU 78 HD23 -0.11 0.01 -0.22 -0.04 0.89 0.52