============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 8 0.840 7.386 10.458 -1.475 -99.200 -91.000 TYR 16 0.840 16.395 3.513 1.134 -99.200 -91.000 TRP 31 1.040 7.035 6.901 -6.072 -99.200 -91.000 TRP6 31 1.020 8.560 6.039 -7.651 -99.200 -91.000 PHE 32 1.000 3.573 1.625 -1.222 -99.200 -91.000 HIS 33 0.900 11.845 2.004 0.871 -99.200 -91.000 TYR 34 0.840 11.729 -3.650 -6.012 -99.200 -91.000 TRP 47 1.040 3.926 -5.056 -5.893 -99.200 -91.000 TRP6 47 1.020 3.879 -2.948 -4.834 -99.200 -91.000 TYR 48 0.840 -2.757 -3.049 -9.129 -99.200 -91.000 HIS 63 0.900 -19.053 -11.837 7.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4iA3 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 1x4iA3 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.63 1x4iA3 SER 2 H -0.00 0.22 0.11 -0.55 8.46 8.25 1x4iA3 SER 2 HA -0.00 0.16 0.65 -0.75 4.49 4.54 1x4iA3 SER 2 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 1x4iA3 SER 2 HB3 -0.01 -0.14 0.07 -0.04 3.93 3.81 1x4iA3 SER 3 H -0.00 0.16 0.13 -0.55 8.46 8.20 1x4iA3 SER 3 HA -0.00 0.09 0.41 -0.75 4.49 4.23 1x4iA3 SER 3 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 1x4iA3 SER 3 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1x4iA3 GLY 4 H -0.01 -0.00 -0.12 -0.55 8.43 7.75 1x4iA3 GLY 4 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.71 1x4iA3 GLY 4 HA3 -0.01 0.19 0.65 -0.51 4.01 4.33 1x4iA3 SER 5 H -0.02 0.17 0.07 -0.55 8.46 8.14 1x4iA3 SER 5 HA -0.01 0.06 0.54 -0.75 4.49 4.33 1x4iA3 SER 5 HB2 -0.00 0.14 -0.29 -0.04 3.95 3.76 1x4iA3 SER 5 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.79 1x4iA3 SER 6 H -0.00 0.11 0.08 -0.55 8.46 8.10 1x4iA3 SER 6 HA -0.03 0.01 0.30 -0.75 4.49 4.01 1x4iA3 SER 6 HB2 0.06 -0.05 -0.04 -0.04 3.95 3.88 1x4iA3 SER 6 HB3 0.02 0.03 0.10 -0.04 3.93 4.05 1x4iA3 GLY 7 H -0.12 0.12 -0.01 -0.55 8.43 7.87 1x4iA3 GLY 7 HA2 0.05 -0.09 -0.15 -0.51 4.01 3.31 1x4iA3 GLY 7 HA3 -0.02 0.16 0.10 -0.51 4.01 3.74 1x4iA3 TYR 8 H 0.14 0.52 0.03 -0.55 8.29 8.44 1x4iA3 TYR 8 HA -0.05 0.24 0.92 -0.75 4.56 4.92 1x4iA3 TYR 8 HB2 -0.06 -0.06 0.14 -0.04 3.06 3.04 1x4iA3 TYR 8 HB3 -0.05 0.10 0.04 -0.04 2.98 3.03 1x4iA3 TYR 8 HD2 0.01 0.00 0.01 -0.04 7.15 7.14 1x4iA3 TYR 8 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 1x4iA3 CYS 9 H -0.02 0.14 0.15 -0.55 8.50 8.22 1x4iA3 CYS 9 HA -0.42 0.20 0.52 -0.75 4.58 4.13 1x4iA3 CYS 9 HB2 -0.76 0.09 0.16 -0.04 2.97 2.43 1x4iA3 CYS 9 HB3 -0.34 -0.01 0.07 -0.04 2.97 2.65 1x4iA3 ILE 10 H 0.02 0.07 0.23 -0.55 8.25 8.02 1x4iA3 ILE 10 HA 0.06 0.18 0.42 -0.75 4.18 4.08 1x4iA3 ILE 10 HB 0.12 0.10 0.04 -0.04 1.89 2.11 1x4iA3 ILE 10 HG12 0.29 -0.11 0.14 -0.04 1.49 1.76 1x4iA3 ILE 10 HG13 0.13 -0.07 0.03 -0.04 1.21 1.25 1x4iA3 ILE 10 HG23 0.32 0.01 0.08 -0.04 0.93 1.30 1x4iA3 ILE 10 HD13 0.16 0.04 -0.03 -0.04 0.88 1.01 1x4iA3 CYS 11 H 0.03 -0.09 -0.47 -0.55 8.50 7.43 1x4iA3 CYS 11 HA 0.07 0.18 0.45 -0.75 4.58 4.53 1x4iA3 CYS 11 HB2 0.12 0.08 0.08 -0.04 2.97 3.20 1x4iA3 CYS 11 HB3 0.12 -0.02 0.03 -0.04 2.97 3.06 1x4iA3 ASN 12 H 0.02 0.47 -0.84 -0.55 8.53 7.63 1x4iA3 ASN 12 HA -0.00 0.09 0.07 -0.75 4.76 4.16 1x4iA3 ASN 12 HB2 0.03 0.08 -0.26 -0.04 2.88 2.69 1x4iA3 ASN 12 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 1x4iA3 ASN 12 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1x4iA3 ASN 12 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1x4iA3 GLN 13 H 0.07 0.01 -0.21 -0.55 8.47 7.79 1x4iA3 GLN 13 HA 0.11 0.35 0.91 -0.75 4.36 4.97 1x4iA3 GLN 13 HB2 0.38 -0.14 -0.07 -0.04 2.15 2.27 1x4iA3 GLN 13 HB3 0.28 -0.02 0.04 -0.04 2.02 2.29 1x4iA3 GLN 13 HG2 0.12 0.37 -0.56 -0.04 2.40 2.29 1x4iA3 GLN 13 HG3 0.20 -0.10 -0.11 -0.04 2.39 2.33 1x4iA3 GLN 13 HE21 0.07 0.28 0.15 -0.04 6.97 7.43 1x4iA3 GLN 13 HE22 0.04 -0.06 0.04 -0.04 7.69 7.67 1x4iA3 VAL 14 H 0.14 0.18 0.06 -0.55 8.24 8.07 1x4iA3 VAL 14 HA 0.17 0.01 0.25 -0.75 4.13 3.81 1x4iA3 VAL 14 HB 0.09 0.04 -0.04 -0.04 2.12 2.17 1x4iA3 VAL 14 HG13 0.05 0.03 0.00 -0.04 0.97 1.01 1x4iA3 VAL 14 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.92 1x4iA3 SER 15 H 0.05 0.14 0.09 -0.55 8.46 8.20 1x4iA3 SER 15 HA 0.09 0.07 0.61 -0.75 4.49 4.51 1x4iA3 SER 15 HB2 -0.38 -0.00 0.20 -0.04 3.95 3.72 1x4iA3 SER 15 HB3 -0.44 0.06 0.03 -0.04 3.93 3.54 1x4iA3 TYR 16 H 0.04 0.24 0.13 -0.55 8.29 8.15 1x4iA3 TYR 16 HA -0.07 0.22 0.84 -0.75 4.56 4.79 1x4iA3 TYR 16 HB2 -0.07 -0.08 0.09 -0.04 3.06 2.97 1x4iA3 TYR 16 HB3 -0.04 0.00 -0.23 -0.04 2.98 2.66 1x4iA3 TYR 16 HD2 -0.04 0.07 -0.14 -0.04 7.15 7.00 1x4iA3 TYR 16 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.63 1x4iA3 GLY 17 H 0.11 0.09 0.09 -0.55 8.43 8.17 1x4iA3 GLY 17 HA2 -0.05 0.03 0.33 -0.51 4.01 3.82 1x4iA3 GLY 17 HA3 -0.20 0.02 0.31 -0.51 4.01 3.64 1x4iA3 GLU 18 H -0.23 0.07 0.14 -0.55 8.60 8.04 1x4iA3 GLU 18 HA -0.21 0.06 0.43 -0.75 4.29 3.83 1x4iA3 GLU 18 HB2 -0.55 -0.05 0.20 -0.04 2.09 1.64 1x4iA3 GLU 18 HB3 -1.29 0.04 -0.03 -0.04 1.99 0.67 1x4iA3 GLU 18 HG2 -0.20 -0.03 0.04 -0.04 2.34 2.11 1x4iA3 GLU 18 HG3 -0.29 0.02 0.04 -0.04 2.34 2.07 1x4iA3 MET 19 H 0.02 0.19 0.24 -0.55 8.47 8.37 1x4iA3 MET 19 HA 0.24 0.17 0.98 -0.75 4.52 5.16 1x4iA3 MET 19 HB2 0.38 0.02 0.02 -0.04 2.15 2.53 1x4iA3 MET 19 HB3 0.53 -0.10 -0.13 -0.04 2.03 2.29 1x4iA3 MET 19 HG2 0.22 -0.07 -0.29 -0.04 2.63 2.45 1x4iA3 MET 19 HG3 0.03 0.34 -0.26 -0.04 2.56 2.63 1x4iA3 MET 19 HE3 0.10 -0.02 -0.56 -0.04 2.10 1.58 1x4iA3 VAL 20 H 0.13 0.54 0.17 -0.55 8.24 8.54 1x4iA3 VAL 20 HA -0.06 0.20 0.90 -0.75 4.13 4.41 1x4iA3 VAL 20 HB -0.62 0.02 -0.08 -0.04 2.12 1.40 1x4iA3 VAL 20 HG13 -1.34 0.01 -0.02 -0.04 0.97 -0.41 1x4iA3 VAL 20 HG23 -0.60 0.04 -0.16 -0.04 0.95 0.19 1x4iA3 GLY 21 H -0.35 0.22 0.06 -0.55 8.43 7.81 1x4iA3 GLY 21 HA2 -0.66 0.13 0.19 -0.51 4.01 3.16 1x4iA3 GLY 21 HA3 -0.89 0.11 0.28 -0.51 4.01 3.00 1x4iA3 CYS 22 H 0.03 -0.04 -0.05 -0.55 8.50 7.89 1x4iA3 CYS 22 HA 0.19 0.04 0.44 -0.75 4.58 4.49 1x4iA3 CYS 22 HB2 0.29 -0.08 0.19 -0.04 2.97 3.32 1x4iA3 CYS 22 HB3 0.11 0.16 0.19 -0.04 2.97 3.39 1x4iA3 ASP 23 H -0.16 0.33 0.33 -0.55 8.40 8.35 1x4iA3 ASP 23 HA -0.11 0.12 0.36 -0.75 4.63 4.24 1x4iA3 ASP 23 HB2 -0.55 0.12 0.20 -0.04 2.71 2.44 1x4iA3 ASP 23 HB3 -0.46 -0.08 0.02 -0.04 2.70 2.14 1x4iA3 ASN 24 H 0.05 -0.08 -0.45 -0.55 8.53 7.50 1x4iA3 ASN 24 HA 0.07 0.12 0.64 -0.75 4.76 4.84 1x4iA3 ASN 24 HB2 0.15 0.02 0.06 -0.04 2.88 3.07 1x4iA3 ASN 24 HB3 0.07 -0.08 0.14 -0.04 2.79 2.89 1x4iA3 ASN 24 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.92 1x4iA3 ASN 24 HD22 0.02 0.10 -0.07 -0.04 7.74 7.74 1x4iA3 GLN 25 H 0.03 0.26 0.23 -0.55 8.47 8.44 1x4iA3 GLN 25 HA 0.02 0.15 0.35 -0.75 4.36 4.12 1x4iA3 GLN 25 HB2 0.03 -0.06 0.13 -0.04 2.15 2.20 1x4iA3 GLN 25 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1x4iA3 GLN 25 HG2 0.01 0.05 0.04 -0.04 2.40 2.45 1x4iA3 GLN 25 HG3 0.01 0.05 0.10 -0.04 2.39 2.52 1x4iA3 GLN 25 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 1x4iA3 GLN 25 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 1x4iA3 ASP 26 H 0.04 -0.03 -0.34 -0.55 8.40 7.53 1x4iA3 ASP 26 HA 0.04 0.11 0.31 -0.75 4.63 4.33 1x4iA3 ASP 26 HB2 0.03 -0.10 -0.00 -0.04 2.71 2.60 1x4iA3 ASP 26 HB3 0.03 0.03 -0.06 -0.04 2.70 2.65 1x4iA3 CYS 27 H 0.06 0.31 -0.57 -0.55 8.50 7.76 1x4iA3 CYS 27 HA 0.08 0.01 0.34 -0.75 4.58 4.26 1x4iA3 CYS 27 HB2 0.10 0.13 0.19 -0.04 2.97 3.35 1x4iA3 CYS 27 HB3 0.14 -0.00 0.10 -0.04 2.97 3.16 1x4iA3 PRO 28 HA 0.07 0.18 0.44 -0.51 4.44 4.62 1x4iA3 PRO 28 HB2 0.04 0.06 0.03 -0.04 2.28 2.37 1x4iA3 PRO 28 HB3 0.05 0.06 0.14 -0.04 2.02 2.22 1x4iA3 PRO 28 HG2 0.10 -0.03 0.06 -0.04 2.03 2.12 1x4iA3 PRO 28 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1x4iA3 PRO 28 HD2 0.12 -0.09 0.22 -0.04 3.68 3.90 1x4iA3 PRO 28 HD3 0.07 0.22 0.19 -0.04 3.65 4.08 1x4iA3 ILE 29 H 0.16 -0.13 -0.28 -0.55 8.25 7.45 1x4iA3 ILE 29 HA 0.16 0.32 0.89 -0.75 4.18 4.79 1x4iA3 ILE 29 HB -0.23 -0.25 0.05 -0.04 1.89 1.42 1x4iA3 ILE 29 HG12 -0.04 0.22 -0.10 -0.04 1.49 1.53 1x4iA3 ILE 29 HG13 0.08 -0.12 -0.09 -0.04 1.21 1.04 1x4iA3 ILE 29 HG23 -0.40 -0.06 -0.19 -0.04 0.93 0.24 1x4iA3 ILE 29 HD13 -0.05 0.03 -0.04 -0.04 0.88 0.78 1x4iA3 GLU 30 H 0.28 -0.06 0.01 -0.55 8.60 8.28 1x4iA3 GLU 30 HA 0.13 -0.14 0.39 -0.75 4.29 3.91 1x4iA3 GLU 30 HB2 0.08 0.21 -0.14 -0.04 2.09 2.20 1x4iA3 GLU 30 HB3 0.06 0.17 -0.07 -0.04 1.99 2.12 1x4iA3 GLU 30 HG2 -0.42 -0.22 0.14 -0.04 2.34 1.79 1x4iA3 GLU 30 HG3 -0.07 0.18 -0.04 -0.04 2.34 2.36 1x4iA3 TRP 31 H -0.02 -0.03 -0.72 -0.55 7.97 6.65 1x4iA3 TRP 31 HA 0.10 0.05 0.31 -0.75 4.62 4.33 1x4iA3 TRP 31 HB2 -0.13 0.07 -0.09 -0.04 3.23 3.04 1x4iA3 TRP 31 HB3 -0.14 -0.08 -0.09 -0.04 3.23 2.89 1x4iA3 TRP 31 HD1 -0.04 0.27 -0.13 -0.04 7.22 7.27 1x4iA3 TRP 31 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.07 1x4iA3 TRP 31 HE3 -0.03 -0.11 -0.15 -0.04 7.59 7.25 1x4iA3 TRP 31 HZ2 -0.03 -0.01 0.01 -0.04 7.44 7.37 1x4iA3 TRP 31 HZ3 -0.03 0.04 -0.03 -0.04 7.13 7.07 1x4iA3 TRP 31 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.12 1x4iA3 PHE 32 H 0.38 0.37 0.02 -0.55 8.34 8.57 1x4iA3 PHE 32 HA -0.02 0.08 0.95 -0.75 4.62 4.88 1x4iA3 PHE 32 HB2 0.13 0.10 0.03 -0.04 3.15 3.37 1x4iA3 PHE 32 HB3 0.13 -0.01 0.11 -0.04 3.06 3.24 1x4iA3 PHE 32 HD2 0.18 0.05 -0.05 -0.04 7.28 7.42 1x4iA3 PHE 32 HE2 0.11 -0.01 0.02 -0.04 7.38 7.46 1x4iA3 PHE 32 HZ 0.09 0.01 0.02 -0.04 7.32 7.40 1x4iA3 HIS 33 H -0.03 0.04 0.20 -0.55 8.41 8.07 1x4iA3 HIS 33 HA 0.06 0.33 0.64 -0.75 4.63 4.91 1x4iA3 HIS 33 HB2 0.06 -0.12 0.15 -0.04 3.26 3.31 1x4iA3 HIS 33 HB3 -0.03 -0.01 0.14 -0.04 3.20 3.26 1x4iA3 HIS 33 HD2 0.05 -0.00 0.02 -0.04 6.97 6.99 1x4iA3 HIS 33 HE1 -0.11 0.22 0.09 -0.04 7.75 7.90 1x4iA3 TYR 34 H 0.28 0.40 0.27 -0.55 8.29 8.69 1x4iA3 TYR 34 HA -0.11 0.12 0.45 -0.75 4.56 4.26 1x4iA3 TYR 34 HB2 -0.05 -0.04 0.18 -0.04 3.06 3.11 1x4iA3 TYR 34 HB3 -0.06 0.34 0.09 -0.04 2.98 3.31 1x4iA3 TYR 34 HD2 -0.10 0.04 -0.14 -0.04 7.15 6.91 1x4iA3 TYR 34 HE2 -0.13 -0.10 -0.63 -0.04 6.85 5.95 1x4iA3 GLY 35 H 0.14 0.08 -0.05 -0.55 8.43 8.05 1x4iA3 GLY 35 HA2 0.08 0.16 0.54 -0.51 4.01 4.28 1x4iA3 GLY 35 HA3 0.08 0.09 0.27 -0.51 4.01 3.94 1x4iA3 CYS 36 H 0.18 -0.05 -0.31 -0.55 8.50 7.78 1x4iA3 CYS 36 HA 0.13 0.19 0.47 -0.75 4.58 4.61 1x4iA3 CYS 36 HB2 0.21 -0.10 0.13 -0.04 2.97 3.17 1x4iA3 CYS 36 HB3 0.17 0.03 0.02 -0.04 2.97 3.15 1x4iA3 VAL 37 H 0.13 0.21 -0.28 -0.55 8.24 7.75 1x4iA3 VAL 37 HA 0.16 0.14 0.71 -0.75 4.13 4.38 1x4iA3 VAL 37 HB 0.44 0.00 -0.01 -0.04 2.12 2.51 1x4iA3 VAL 37 HG13 0.30 -0.04 -0.04 -0.04 0.97 1.15 1x4iA3 VAL 37 HG23 -0.15 0.01 -0.12 -0.04 0.95 0.64 1x4iA3 GLY 38 H 0.07 0.08 -0.32 -0.55 8.43 7.71 1x4iA3 GLY 38 HA2 0.05 -0.00 0.31 -0.51 4.01 3.85 1x4iA3 GLY 38 HA3 0.06 0.14 0.67 -0.51 4.01 4.37 1x4iA3 LEU 39 H 0.00 0.55 0.16 -0.55 8.37 8.54 1x4iA3 LEU 39 HA -0.07 0.11 0.81 -0.75 4.35 4.44 1x4iA3 LEU 39 HB2 -0.54 -0.12 0.07 -0.04 1.64 1.01 1x4iA3 LEU 39 HB3 -0.49 0.17 -0.03 -0.04 1.64 1.25 1x4iA3 LEU 39 HG -0.18 0.11 -0.49 -0.04 1.64 1.05 1x4iA3 LEU 39 HD13 -1.24 -0.03 -0.12 -0.04 0.93 -0.50 1x4iA3 LEU 39 HD23 -0.13 -0.01 0.03 -0.04 0.89 0.73 1x4iA3 THR 40 H -0.00 0.18 0.07 -0.55 8.28 7.99 1x4iA3 THR 40 HA 0.05 0.07 0.44 -0.75 4.39 4.21 1x4iA3 THR 40 HB 0.03 0.02 0.04 -0.04 4.32 4.36 1x4iA3 THR 40 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 1x4iA3 GLU 41 H 0.01 0.09 -0.11 -0.55 8.60 8.04 1x4iA3 GLU 41 HA 0.12 0.19 0.68 -0.75 4.29 4.52 1x4iA3 GLU 41 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 1x4iA3 GLU 41 HB3 0.03 0.03 -0.19 -0.04 1.99 1.82 1x4iA3 GLU 41 HG2 0.00 0.08 -0.42 -0.04 2.34 1.96 1x4iA3 GLU 41 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 1x4iA3 ALA 42 H 0.09 0.11 0.07 -0.55 8.40 8.12 1x4iA3 ALA 42 HA 0.04 0.11 0.39 -0.75 4.34 4.13 1x4iA3 ALA 42 HB3 0.06 0.02 0.02 -0.04 1.41 1.46 1x4iA3 PRO 43 HA -0.03 -0.01 0.37 -0.51 4.44 4.26 1x4iA3 PRO 43 HB2 0.03 0.07 -0.15 -0.04 2.28 2.19 1x4iA3 PRO 43 HB3 -0.05 0.02 -0.00 -0.04 2.02 1.95 1x4iA3 PRO 43 HG2 -0.12 0.09 0.08 -0.04 2.03 2.04 1x4iA3 PRO 43 HG3 -0.45 -0.01 0.01 -0.04 2.03 1.53 1x4iA3 PRO 43 HD2 -0.17 0.06 0.13 -0.04 3.68 3.67 1x4iA3 PRO 43 HD3 -0.47 0.19 0.16 -0.04 3.65 3.50 1x4iA3 LYS 44 H -0.00 0.17 0.22 -0.55 8.42 8.25 1x4iA3 LYS 44 HA -0.00 0.05 0.33 -0.75 4.32 3.94 1x4iA3 LYS 44 HB2 0.00 -0.07 0.16 -0.04 1.87 1.92 1x4iA3 LYS 44 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 1x4iA3 LYS 44 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1x4iA3 LYS 44 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1x4iA3 LYS 44 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1x4iA3 LYS 44 HD3 0.00 0.17 0.13 -0.04 1.68 1.94 1x4iA3 LYS 44 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 1x4iA3 LYS 44 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1x4iA3 GLY 45 H 0.01 -0.06 -0.25 -0.55 8.43 7.59 1x4iA3 GLY 45 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 1x4iA3 GLY 45 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 1x4iA3 LYS 46 H 0.02 0.09 0.10 -0.55 8.42 8.08 1x4iA3 LYS 46 HA -0.07 0.19 0.77 -0.75 4.32 4.45 1x4iA3 LYS 46 HB2 0.05 -0.03 0.13 -0.04 1.87 1.99 1x4iA3 LYS 46 HB3 -0.18 -0.01 -0.04 -0.04 1.79 1.51 1x4iA3 LYS 46 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 1x4iA3 LYS 46 HG3 0.04 -0.00 0.01 -0.04 1.46 1.46 1x4iA3 LYS 46 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.47 1x4iA3 LYS 46 HD3 -0.07 0.09 0.01 -0.04 1.68 1.66 1x4iA3 LYS 46 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1x4iA3 LYS 46 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1x4iA3 TRP 47 H -0.06 0.25 0.17 -0.55 7.97 7.78 1x4iA3 TRP 47 HA -0.14 0.18 0.91 -0.75 4.62 4.82 1x4iA3 TRP 47 HB2 -0.16 0.05 -0.10 -0.04 3.23 2.98 1x4iA3 TRP 47 HB3 -0.21 0.03 0.04 -0.04 3.23 3.05 1x4iA3 TRP 47 HD1 -0.12 0.03 -0.06 -0.04 7.22 7.03 1x4iA3 TRP 47 HE1 -0.13 0.10 -0.13 -0.04 10.20 9.99 1x4iA3 TRP 47 HE3 -0.22 0.03 -0.36 -0.04 7.59 6.99 1x4iA3 TRP 47 HZ2 -0.20 0.04 -0.09 -0.04 7.44 7.15 1x4iA3 TRP 47 HZ3 -0.22 -0.04 -0.13 -0.04 7.13 6.69 1x4iA3 TRP 47 HH2 -0.68 -0.09 -0.02 -0.04 7.19 6.35 1x4iA3 TYR 48 H -0.80 0.29 0.10 -0.55 8.29 7.33 1x4iA3 TYR 48 HA -0.54 0.01 1.03 -0.75 4.56 4.31 1x4iA3 TYR 48 HB2 -0.41 0.07 0.13 -0.04 3.06 2.80 1x4iA3 TYR 48 HB3 -0.36 -0.06 0.05 -0.04 2.98 2.57 1x4iA3 TYR 48 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.85 1x4iA3 TYR 48 HE2 -0.07 0.02 -0.12 -0.04 6.85 6.65 1x4iA3 CYS 49 H -0.82 0.07 0.15 -0.55 8.50 7.34 1x4iA3 CYS 49 HA -1.43 0.19 0.35 -0.75 4.58 2.93 1x4iA3 CYS 49 HB2 -1.58 0.09 0.16 -0.04 2.97 1.60 1x4iA3 CYS 49 HB3 -0.85 0.04 0.17 -0.04 2.97 2.29 1x4iA3 PRO 50 HA -0.20 0.15 0.47 -0.51 4.44 4.35 1x4iA3 PRO 50 HB2 -0.04 0.07 0.06 -0.04 2.28 2.33 1x4iA3 PRO 50 HB3 -0.07 0.12 0.16 -0.04 2.02 2.19 1x4iA3 PRO 50 HG2 -0.02 0.01 0.05 -0.04 2.03 2.04 1x4iA3 PRO 50 HG3 0.03 0.15 0.10 -0.04 2.03 2.27 1x4iA3 PRO 50 HD2 -0.50 0.00 0.24 -0.04 3.68 3.38 1x4iA3 PRO 50 HD3 -0.14 0.23 0.20 -0.04 3.65 3.90 1x4iA3 GLN 51 H -0.20 -0.00 -0.41 -0.55 8.47 7.30 1x4iA3 GLN 51 HA -0.01 0.23 0.57 -0.75 4.36 4.39 1x4iA3 GLN 51 HB2 0.08 -0.12 0.07 -0.04 2.15 2.14 1x4iA3 GLN 51 HB3 0.07 0.07 -0.01 -0.04 2.02 2.11 1x4iA3 GLN 51 HG2 0.08 0.09 0.04 -0.04 2.40 2.58 1x4iA3 GLN 51 HG3 0.13 -0.04 -0.02 -0.04 2.39 2.43 1x4iA3 GLN 51 HE21 0.13 -0.00 0.01 -0.04 6.97 7.07 1x4iA3 GLN 51 HE22 0.15 0.06 0.00 -0.04 7.69 7.87 1x4iA3 CYS 52 H -0.16 0.13 -0.24 -0.55 8.50 7.69 1x4iA3 CYS 52 HA -0.06 0.20 0.69 -0.75 4.58 4.66 1x4iA3 CYS 52 HB2 -0.13 0.02 0.12 -0.04 2.97 2.93 1x4iA3 CYS 52 HB3 -0.10 0.05 -0.03 -0.04 2.97 2.85 1x4iA3 THR 53 H -0.20 0.44 0.03 -0.55 8.28 8.01 1x4iA3 THR 53 HA -0.18 0.02 0.31 -0.75 4.39 3.78 1x4iA3 THR 53 HB -0.16 0.04 0.02 -0.04 4.32 4.18 1x4iA3 THR 53 HG23 -0.13 0.00 0.00 -0.04 1.22 1.05 1x4iA3 ALA 54 H -0.10 0.09 -0.84 -0.55 8.40 7.01 1x4iA3 ALA 54 HA -0.06 0.08 0.43 -0.75 4.34 4.03 1x4iA3 ALA 54 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 1x4iA3 ALA 55 H -0.06 0.25 -0.16 -0.55 8.40 7.89 1x4iA3 ALA 55 HA -0.04 0.10 0.54 -0.75 4.34 4.18 1x4iA3 ALA 55 HB3 -0.04 0.03 0.13 -0.04 1.41 1.50 1x4iA3 MET 56 H -0.09 0.68 -0.01 -0.55 8.47 8.50 1x4iA3 MET 56 HA -0.08 0.05 0.37 -0.75 4.52 4.10 1x4iA3 MET 56 HB2 -0.15 0.02 -0.02 -0.04 2.15 1.95 1x4iA3 MET 56 HB3 -0.14 0.01 -0.03 -0.04 2.03 1.82 1x4iA3 MET 56 HG2 -0.11 0.02 -0.03 -0.04 2.63 2.47 1x4iA3 MET 56 HG3 -0.14 0.02 -0.12 -0.04 2.56 2.27 1x4iA3 MET 56 HE3 -0.46 -0.02 -0.16 -0.04 2.10 1.41 1x4iA3 LYS 57 H -0.08 0.37 -0.42 -0.55 8.42 7.73 1x4iA3 LYS 57 HA -0.06 -0.01 0.37 -0.75 4.32 3.86 1x4iA3 LYS 57 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 1x4iA3 LYS 57 HB3 -0.04 -0.03 -0.08 -0.04 1.79 1.60 1x4iA3 LYS 57 HG2 -0.06 -0.08 0.02 -0.04 1.46 1.30 1x4iA3 LYS 57 HG3 -0.08 0.14 0.08 -0.04 1.46 1.56 1x4iA3 LYS 57 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 1x4iA3 LYS 57 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 1x4iA3 LYS 57 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1x4iA3 LYS 57 HE3 -0.07 -0.01 -0.13 -0.04 2.99 2.73 1x4iA3 ARG 58 H -0.05 0.30 -0.32 -0.55 8.46 7.84 1x4iA3 ARG 58 HA -0.03 -0.04 0.32 -0.75 4.34 3.83 1x4iA3 ARG 58 HB2 -0.03 0.23 0.20 -0.04 1.90 2.25 1x4iA3 ARG 58 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 1x4iA3 ARG 58 HG2 -0.03 -0.09 0.07 -0.04 1.67 1.58 1x4iA3 ARG 58 HG3 -0.03 0.24 0.16 -0.04 1.67 2.00 1x4iA3 ARG 58 HD2 -0.03 0.02 0.01 -0.04 3.22 3.19 1x4iA3 ARG 58 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1x4iA3 ARG 59 H -0.04 0.24 -0.32 -0.55 8.46 7.79 1x4iA3 ARG 59 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 1x4iA3 ARG 59 HB2 -0.05 0.16 0.10 -0.04 1.90 2.08 1x4iA3 ARG 59 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.68 1x4iA3 ARG 59 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 1x4iA3 ARG 59 HG3 -0.04 0.08 0.05 -0.04 1.67 1.72 1x4iA3 ARG 59 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 1x4iA3 ARG 59 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.14 1x4iA3 GLY 60 H -0.04 0.23 -0.47 -0.55 8.43 7.60 1x4iA3 GLY 60 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.83 1x4iA3 GLY 60 HA3 -0.03 -0.03 0.30 -0.51 4.01 3.74 1x4iA3 SER 61 H -0.02 0.03 0.12 -0.55 8.46 8.05 1x4iA3 SER 61 HA -0.01 0.12 0.52 -0.75 4.49 4.37 1x4iA3 SER 61 HB2 -0.01 -0.06 0.23 -0.04 3.95 4.07 1x4iA3 SER 61 HB3 -0.00 -0.01 0.11 -0.04 3.93 4.00 1x4iA3 ARG 62 H -0.00 0.45 0.39 -0.55 8.46 8.75 1x4iA3 ARG 62 HA 0.03 0.11 0.75 -0.75 4.34 4.47 1x4iA3 ARG 62 HB2 -0.01 0.30 -0.09 -0.04 1.90 2.06 1x4iA3 ARG 62 HB3 0.01 -0.18 0.04 -0.04 1.80 1.63 1x4iA3 ARG 62 HG2 0.00 0.01 0.03 -0.04 1.67 1.68 1x4iA3 ARG 62 HG3 -0.01 0.05 -0.37 -0.04 1.67 1.30 1x4iA3 ARG 62 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.03 1x4iA3 ARG 62 HD3 -0.01 0.01 -0.14 -0.04 3.22 3.03 1x4iA3 HIS 63 H 0.09 0.13 0.07 -0.55 8.41 8.16 1x4iA3 HIS 63 HA -0.01 0.27 0.91 -0.75 4.63 5.04 1x4iA3 HIS 63 HB2 -0.01 -0.03 0.01 -0.04 3.26 3.20 1x4iA3 HIS 63 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.28 1x4iA3 HIS 63 HD2 -0.01 0.02 -0.00 -0.04 6.97 6.93 1x4iA3 HIS 63 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 1x4iA3 LYS 64 H -0.02 0.15 -0.30 -0.55 8.42 7.69 1x4iA3 LYS 64 HA -0.01 0.03 0.54 -0.75 4.32 4.13 1x4iA3 LYS 64 HB2 -0.03 0.09 0.05 -0.04 1.87 1.93 1x4iA3 LYS 64 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 1x4iA3 LYS 64 HG2 -0.00 -0.13 -0.03 -0.04 1.46 1.26 1x4iA3 LYS 64 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 1x4iA3 LYS 64 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1x4iA3 LYS 64 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1x4iA3 LYS 64 HE2 -0.02 0.07 0.02 -0.04 2.99 3.02 1x4iA3 LYS 64 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1x4iA3 SER 65 H -0.03 0.05 0.14 -0.55 8.46 8.07 1x4iA3 SER 65 HA -0.07 0.19 0.74 -0.75 4.49 4.60 1x4iA3 SER 65 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1x4iA3 SER 65 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1x4iA3 GLY 66 H -0.03 0.11 0.15 -0.55 8.43 8.11 1x4iA3 GLY 66 HA2 -0.02 0.22 0.73 -0.51 4.01 4.43 1x4iA3 GLY 66 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 1x4iA3 PRO 67 HA -0.01 0.11 0.33 -0.51 4.44 4.36 1x4iA3 PRO 67 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1x4iA3 PRO 67 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1x4iA3 PRO 67 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1x4iA3 PRO 67 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1x4iA3 PRO 67 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 1x4iA3 PRO 67 HD3 -0.02 0.24 0.22 -0.04 3.65 4.06 1x4iA3 SER 68 H -0.01 -0.03 -0.56 -0.55 8.46 7.32 1x4iA3 SER 68 HA -0.01 -0.03 0.30 -0.75 4.49 4.00 1x4iA3 SER 68 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.90 1x4iA3 SER 68 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1x4iA3 SER 69 H -0.00 0.05 0.23 -0.55 8.46 8.20 1x4iA3 SER 69 HA -0.00 0.12 0.89 -0.75 4.49 4.75 1x4iA3 SER 69 HB2 -0.00 -0.07 0.15 -0.04 3.95 3.99 1x4iA3 SER 69 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1x4iA3 GLY 70 H -0.00 0.14 0.07 -0.55 8.43 8.10 1x4iA3 GLY 70 HA2 -0.00 0.25 0.76 -0.51 4.01 4.51 1x4iA3 GLY 70 HA3 -0.00 0.05 0.14 -0.51 4.01 3.69