============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 22.129 13.313 36.434 -99.200 -91.000 HIS 3 0.900 26.136 5.810 42.742 -99.200 -91.000 HIS 4 0.900 30.929 9.979 37.243 -99.200 -91.000 HIS 5 0.900 31.213 4.349 42.227 -99.200 -91.000 HIS 6 0.900 36.107 12.401 38.197 -99.200 -91.000 HIS 7 0.900 36.932 5.511 38.170 -99.200 -91.000 PHE 20 1.000 21.843 26.498 16.358 -99.200 -91.000 PHE 30 1.000 30.759 20.126 23.182 -99.200 -91.000 PHE 34 1.000 28.300 13.251 33.508 -99.200 -91.000 TYR 42 0.840 25.594 22.743 30.361 -99.200 -91.000 TYR 44 0.840 30.088 25.164 19.911 -99.200 -91.000 TRP 55 1.040 23.351 28.592 26.707 -99.200 -91.000 TRP6 55 1.020 23.365 27.066 28.519 -99.200 -91.000 TYR 64 0.840 26.833 9.620 30.475 -99.200 -91.000 PHE 70 1.000 22.146 27.906 21.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hz5B1 MET -7 HA 0.05 -0.09 0.18 -0.75 4.52 3.90 1hz5B1 MET -7 HB2 -0.04 -0.08 0.05 -0.04 2.15 2.04 1hz5B1 MET -7 HB3 -0.05 0.01 0.04 -0.04 2.03 1.99 1hz5B1 MET -7 HG2 -0.17 0.01 -0.09 -0.04 2.63 2.35 1hz5B1 MET -7 HG3 -0.65 0.01 -0.28 -0.04 2.56 1.60 1hz5B1 MET -7 HE3 -0.08 0.01 -0.02 -0.04 2.10 1.96 1hz5B1 HIS -6 H 0.27 0.05 0.07 -0.55 8.41 8.27 1hz5B1 HIS -6 HA 0.02 0.02 0.31 -0.75 4.63 4.22 1hz5B1 HIS -6 HB2 0.00 0.17 -0.14 -0.04 3.26 3.25 1hz5B1 HIS -6 HB3 -0.09 0.00 0.13 -0.04 3.20 3.20 1hz5B1 HIS -6 HD2 0.05 -0.06 0.02 -0.04 6.97 6.94 1hz5B1 HIS -6 HE1 0.09 -0.02 -0.15 -0.04 7.75 7.62 1hz5B1 HIS -5 H 0.20 -0.03 -0.22 -0.55 8.41 7.82 1hz5B1 HIS -5 HA -0.00 0.06 0.31 -0.75 4.63 4.25 1hz5B1 HIS -5 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 1hz5B1 HIS -5 HB3 0.03 -0.05 0.07 -0.04 3.20 3.21 1hz5B1 HIS -5 HD2 0.06 -0.03 -0.14 -0.04 6.97 6.82 1hz5B1 HIS -5 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 1hz5B1 HIS -4 H -0.35 0.17 0.18 -0.55 8.41 7.87 1hz5B1 HIS -4 HA -0.18 0.08 0.82 -0.75 4.63 4.60 1hz5B1 HIS -4 HB2 -0.24 0.17 -0.24 -0.04 3.26 2.91 1hz5B1 HIS -4 HB3 -0.17 0.01 0.07 -0.04 3.20 3.07 1hz5B1 HIS -4 HD2 -0.00 -0.01 -0.13 -0.04 6.97 6.78 1hz5B1 HIS -4 HE1 0.12 -0.05 -0.01 -0.04 7.75 7.76 1hz5B1 HIS -3 H -0.21 0.20 0.10 -0.55 8.41 7.96 1hz5B1 HIS -3 HA -0.28 0.12 0.75 -0.75 4.63 4.45 1hz5B1 HIS -3 HB2 -0.07 -0.02 0.18 -0.04 3.26 3.31 1hz5B1 HIS -3 HB3 -0.15 0.05 0.01 -0.04 3.20 3.06 1hz5B1 HIS -3 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 1hz5B1 HIS -3 HE1 0.05 0.01 -0.02 -0.04 7.75 7.74 1hz5B1 HIS -2 H -0.22 0.19 0.13 -0.55 8.41 7.97 1hz5B1 HIS -2 HA -0.36 0.08 0.62 -0.75 4.63 4.21 1hz5B1 HIS -2 HB2 -0.02 0.05 0.03 -0.04 3.26 3.29 1hz5B1 HIS -2 HB3 -0.12 0.03 0.10 -0.04 3.20 3.17 1hz5B1 HIS -2 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.77 1hz5B1 HIS -2 HE1 0.12 -0.08 -0.01 -0.04 7.75 7.73 1hz5B1 HIS -1 H -0.42 0.22 0.21 -0.55 8.41 7.87 1hz5B1 HIS -1 HA -0.21 0.18 0.79 -0.75 4.63 4.64 1hz5B1 HIS -1 HB2 -0.11 -0.04 0.10 -0.04 3.26 3.18 1hz5B1 HIS -1 HB3 -0.09 -0.04 0.04 -0.04 3.20 3.06 1hz5B1 HIS -1 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.87 1hz5B1 HIS -1 HE1 -0.05 -0.00 -0.09 -0.04 7.75 7.57 1hz5B1 ALA 0 H -0.09 0.23 0.13 -0.55 8.40 8.12 1hz5B1 ALA 0 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1hz5B1 ALA 0 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1hz5B1 MET 1 H 0.01 0.02 -0.29 -0.55 8.47 7.66 1hz5B1 MET 1 HA 0.02 0.21 0.68 -0.75 4.52 4.68 1hz5B1 MET 1 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 1hz5B1 MET 1 HB3 0.01 0.04 0.12 -0.04 2.03 2.16 1hz5B1 MET 1 HG2 0.01 -0.11 -0.08 -0.04 2.63 2.41 1hz5B1 MET 1 HG3 0.01 0.02 -0.00 -0.04 2.56 2.54 1hz5B1 MET 1 HE3 0.02 0.01 -0.16 -0.04 2.10 1.93 1hz5B1 GLU 2 H 0.01 0.44 -0.35 -0.55 8.60 8.16 1hz5B1 GLU 2 HA 0.04 0.04 0.40 -0.75 4.29 4.02 1hz5B1 GLU 2 HB2 0.15 0.03 0.08 -0.04 2.09 2.31 1hz5B1 GLU 2 HB3 0.11 -0.04 0.19 -0.04 1.99 2.21 1hz5B1 GLU 2 HG2 0.10 0.10 0.15 -0.04 2.34 2.65 1hz5B1 GLU 2 HG3 0.19 -0.05 -0.10 -0.04 2.34 2.34 1hz5B1 GLU 3 H 0.06 0.18 0.15 -0.55 8.60 8.44 1hz5B1 GLU 3 HA 0.07 0.19 0.86 -0.75 4.29 4.65 1hz5B1 GLU 3 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 1hz5B1 GLU 3 HB3 0.04 0.00 0.01 -0.04 1.99 2.00 1hz5B1 GLU 3 HG2 0.03 0.17 -0.36 -0.04 2.34 2.14 1hz5B1 GLU 3 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1hz5B1 VAL 4 H 0.11 0.72 0.28 -0.55 8.24 8.79 1hz5B1 VAL 4 HA 0.14 0.21 0.96 -0.75 4.13 4.69 1hz5B1 VAL 4 HB 0.46 0.03 0.09 -0.04 2.12 2.66 1hz5B1 VAL 4 HG13 0.29 -0.01 -0.18 -0.04 0.97 1.02 1hz5B1 VAL 4 HG23 0.16 0.03 -0.33 -0.04 0.95 0.77 1hz5B1 THR 5 H 0.19 0.23 0.17 -0.55 8.28 8.32 1hz5B1 THR 5 HA 0.06 0.28 0.98 -0.75 4.39 4.96 1hz5B1 THR 5 HB 0.07 -0.02 0.09 -0.04 4.32 4.41 1hz5B1 THR 5 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 1hz5B1 ILE 6 H 0.05 0.71 0.30 -0.55 8.25 8.76 1hz5B1 ILE 6 HA 0.03 0.27 0.93 -0.75 4.18 4.66 1hz5B1 ILE 6 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1hz5B1 ILE 6 HG12 -0.14 -0.04 -0.22 -0.04 1.49 1.05 1hz5B1 ILE 6 HG13 -0.38 -0.07 -0.23 -0.04 1.21 0.49 1hz5B1 ILE 6 HG23 -0.20 0.01 -0.25 -0.04 0.93 0.44 1hz5B1 ILE 6 HD13 -0.48 0.07 -0.05 -0.04 0.88 0.37 1hz5B1 LYS 7 H 0.05 0.72 0.31 -0.55 8.42 8.96 1hz5B1 LYS 7 HA 0.04 0.11 0.79 -0.75 4.32 4.50 1hz5B1 LYS 7 HB2 0.04 -0.02 0.23 -0.04 1.87 2.08 1hz5B1 LYS 7 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.70 1hz5B1 LYS 7 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 1hz5B1 LYS 7 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 1hz5B1 LYS 7 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1hz5B1 LYS 7 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 1hz5B1 LYS 7 HE2 0.11 0.26 0.12 -0.04 2.99 3.44 1hz5B1 LYS 7 HE3 0.06 -0.13 0.04 -0.04 2.99 2.92 1hz5B1 ALA 8 H 0.09 0.79 0.34 -0.55 8.40 9.07 1hz5B1 ALA 8 HA -0.02 0.17 0.97 -0.75 4.34 4.71 1hz5B1 ALA 8 HB3 0.10 0.00 0.13 -0.04 1.41 1.59 1hz5B1 ASN 9 H -0.00 0.60 0.26 -0.55 8.53 8.84 1hz5B1 ASN 9 HA 0.02 0.06 0.78 -0.75 4.76 4.86 1hz5B1 ASN 9 HB2 0.00 -0.04 0.20 -0.04 2.88 3.00 1hz5B1 ASN 9 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 1hz5B1 ASN 9 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 1hz5B1 ASN 9 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 1hz5B1 LEU 10 H 0.03 0.71 0.39 -0.55 8.37 8.95 1hz5B1 LEU 10 HA -0.03 0.22 0.79 -0.75 4.35 4.57 1hz5B1 LEU 10 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.74 1hz5B1 LEU 10 HB3 -0.26 -0.01 0.00 -0.04 1.64 1.33 1hz5B1 LEU 10 HG 0.12 0.10 0.05 -0.04 1.64 1.87 1hz5B1 LEU 10 HD13 0.33 -0.02 -0.06 -0.04 0.93 1.14 1hz5B1 LEU 10 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 1hz5B1 ILE 11 H -0.12 0.75 0.42 -0.55 8.25 8.75 1hz5B1 ILE 11 HA -0.09 0.20 1.00 -0.75 4.18 4.54 1hz5B1 ILE 11 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1hz5B1 ILE 11 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.23 1hz5B1 ILE 11 HG13 -0.03 0.04 -0.50 -0.04 1.21 0.67 1hz5B1 ILE 11 HG23 0.03 0.03 -0.11 -0.04 0.93 0.83 1hz5B1 ILE 11 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 1hz5B1 PHE 12 H 0.09 0.67 0.20 -0.55 8.34 8.75 1hz5B1 PHE 12 HA 0.19 0.16 0.91 -0.75 4.62 5.14 1hz5B1 PHE 12 HB2 0.03 -0.03 0.04 -0.04 3.15 3.15 1hz5B1 PHE 12 HB3 0.02 -0.06 0.11 -0.04 3.06 3.09 1hz5B1 PHE 12 HD2 -0.10 0.05 -0.19 -0.04 7.28 7.00 1hz5B1 PHE 12 HE2 -0.43 0.01 -0.17 -0.04 7.38 6.75 1hz5B1 PHE 12 HZ -0.13 0.00 -0.12 -0.04 7.32 7.03 1hz5B1 ALA 13 H 0.27 0.19 0.16 -0.55 8.40 8.48 1hz5B1 ALA 13 HA 0.12 0.13 0.39 -0.75 4.34 4.23 1hz5B1 ALA 13 HB3 0.11 0.03 -0.04 -0.04 1.41 1.47 1hz5B1 ASN 14 H 0.14 0.04 -0.22 -0.55 8.53 7.94 1hz5B1 ASN 14 HA 0.06 0.19 0.59 -0.75 4.76 4.85 1hz5B1 ASN 14 HB2 0.03 0.03 0.16 -0.04 2.88 3.07 1hz5B1 ASN 14 HB3 0.04 0.02 0.07 -0.04 2.79 2.88 1hz5B1 ASN 14 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.94 1hz5B1 ASN 14 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1hz5B1 GLY 15 H 0.12 0.50 -0.60 -0.55 8.43 7.90 1hz5B1 GLY 15 HA2 0.08 0.05 0.28 -0.51 4.01 3.91 1hz5B1 GLY 15 HA3 0.06 0.09 0.54 -0.51 4.01 4.19 1hz5B1 SER 16 H 0.13 -0.05 -0.40 -0.55 8.46 7.60 1hz5B1 SER 16 HA 0.09 0.10 0.50 -0.75 4.49 4.43 1hz5B1 SER 16 HB2 0.09 0.05 0.07 -0.04 3.95 4.12 1hz5B1 SER 16 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 1hz5B1 THR 17 H 0.12 0.20 0.24 -0.55 8.28 8.29 1hz5B1 THR 17 HA 0.14 0.29 1.00 -0.75 4.39 5.07 1hz5B1 THR 17 HB 0.05 -0.01 0.06 -0.04 4.32 4.37 1hz5B1 THR 17 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 1hz5B1 GLN 18 H 0.08 0.60 0.27 -0.55 8.47 8.87 1hz5B1 GLN 18 HA 0.08 0.06 0.60 -0.75 4.36 4.34 1hz5B1 GLN 18 HB2 0.18 0.10 -0.11 -0.04 2.15 2.27 1hz5B1 GLN 18 HB3 0.26 -0.04 -0.02 -0.04 2.02 2.18 1hz5B1 GLN 18 HG2 0.11 -0.02 -0.09 -0.04 2.40 2.35 1hz5B1 GLN 18 HG3 0.08 0.01 -0.41 -0.04 2.39 2.03 1hz5B1 GLN 18 HE21 0.00 -0.05 0.08 -0.04 6.97 6.96 1hz5B1 GLN 18 HE22 0.00 0.34 0.01 -0.04 7.69 8.01 1hz5B1 THR 19 H 0.03 0.18 0.16 -0.55 8.28 8.10 1hz5B1 THR 19 HA 0.03 0.30 1.13 -0.75 4.39 5.10 1hz5B1 THR 19 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1hz5B1 THR 19 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.92 1hz5B1 ALA 20 H 0.04 0.72 0.37 -0.55 8.40 8.99 1hz5B1 ALA 20 HA -0.14 0.13 0.92 -0.75 4.34 4.49 1hz5B1 ALA 20 HB3 -0.12 0.01 0.04 -0.04 1.41 1.29 1hz5B1 GLU 21 H -0.25 0.18 0.16 -0.55 8.60 8.13 1hz5B1 GLU 21 HA -0.05 0.27 0.99 -0.75 4.29 4.75 1hz5B1 GLU 21 HB2 -0.14 -0.01 0.08 -0.04 2.09 1.97 1hz5B1 GLU 21 HB3 -0.07 0.01 -0.08 -0.04 1.99 1.82 1hz5B1 GLU 21 HG2 -0.03 0.01 -0.13 -0.04 2.34 2.14 1hz5B1 GLU 21 HG3 -0.07 -0.03 -0.14 -0.04 2.34 2.06 1hz5B1 PHE 22 H 0.09 0.69 0.36 -0.55 8.34 8.93 1hz5B1 PHE 22 HA -0.08 0.13 0.90 -0.75 4.62 4.81 1hz5B1 PHE 22 HB2 -0.14 0.00 0.15 -0.04 3.15 3.12 1hz5B1 PHE 22 HB3 -0.11 0.00 0.04 -0.04 3.06 2.95 1hz5B1 PHE 22 HD2 -0.11 0.04 -0.08 -0.04 7.28 7.09 1hz5B1 PHE 22 HE2 -0.11 0.02 -0.07 -0.04 7.38 7.17 1hz5B1 PHE 22 HZ -0.30 -0.01 -0.05 -0.04 7.32 6.93 1hz5B1 LYS 23 H -0.01 0.20 0.19 -0.55 8.42 8.25 1hz5B1 LYS 23 HA 0.03 0.38 1.17 -0.75 4.32 5.15 1hz5B1 LYS 23 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1hz5B1 LYS 23 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1hz5B1 LYS 23 HG2 0.00 0.04 -0.12 -0.04 1.46 1.35 1hz5B1 LYS 23 HG3 -0.05 -0.09 -0.36 -0.04 1.46 0.92 1hz5B1 LYS 23 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1hz5B1 LYS 23 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1hz5B1 LYS 23 HE2 -0.06 -0.01 -0.11 -0.04 2.99 2.77 1hz5B1 LYS 23 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1hz5B1 GLY 24 H 0.05 0.53 0.35 -0.55 8.43 8.82 1hz5B1 GLY 24 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 1hz5B1 GLY 24 HA3 0.04 0.06 0.66 -0.51 4.01 4.26 1hz5B1 THR 25 H 0.07 0.08 0.17 -0.55 8.28 8.05 1hz5B1 THR 25 HA 0.15 0.28 0.45 -0.75 4.39 4.51 1hz5B1 THR 25 HB 0.31 -0.05 0.17 -0.04 4.32 4.71 1hz5B1 THR 25 HG23 0.13 0.06 0.14 -0.04 1.22 1.51 1hz5B1 PHE 26 H 0.30 0.18 0.11 -0.55 8.34 8.38 1hz5B1 PHE 26 HA -0.10 0.14 0.29 -0.75 4.62 4.20 1hz5B1 PHE 26 HB2 -0.13 0.04 0.08 -0.04 3.15 3.10 1hz5B1 PHE 26 HB3 -0.25 -0.07 0.09 -0.04 3.06 2.79 1hz5B1 PHE 26 HD2 -0.50 -0.05 -0.14 -0.04 7.28 6.55 1hz5B1 PHE 26 HE2 -0.75 0.01 -0.18 -0.04 7.38 6.42 1hz5B1 PHE 26 HZ -0.37 0.01 0.00 -0.04 7.32 6.92 1hz5B1 GLU 27 H 0.17 0.06 -0.13 -0.55 8.60 8.16 1hz5B1 GLU 27 HA -0.10 0.16 0.37 -0.75 4.29 3.96 1hz5B1 GLU 27 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1hz5B1 GLU 27 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.96 1hz5B1 GLU 27 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.32 1hz5B1 GLU 27 HG3 0.10 0.07 -0.01 -0.04 2.34 2.45 1hz5B1 LYS 28 H 0.03 0.03 -0.26 -0.55 8.42 7.67 1hz5B1 LYS 28 HA -0.02 0.12 0.48 -0.75 4.32 4.15 1hz5B1 LYS 28 HB2 0.04 -0.09 0.09 -0.04 1.87 1.87 1hz5B1 LYS 28 HB3 0.02 0.08 -0.02 -0.04 1.79 1.82 1hz5B1 LYS 28 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 1hz5B1 LYS 28 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 1hz5B1 LYS 28 HD2 0.09 -0.07 0.08 -0.04 1.69 1.74 1hz5B1 LYS 28 HD3 0.07 0.08 0.03 -0.04 1.68 1.83 1hz5B1 LYS 28 HE2 0.04 0.08 -0.05 -0.04 2.99 3.01 1hz5B1 LYS 28 HE3 0.06 -0.22 -0.03 -0.04 2.99 2.76 1hz5B1 ALA 29 H -0.07 0.59 -0.30 -0.55 8.40 8.08 1hz5B1 ALA 29 HA -0.01 0.04 0.20 -0.75 4.34 3.81 1hz5B1 ALA 29 HB3 -0.06 0.03 -0.26 -0.04 1.41 1.09 1hz5B1 THR 30 H -0.33 0.45 -0.35 -0.55 8.28 7.50 1hz5B1 THR 30 HA -0.48 0.03 0.33 -0.75 4.39 3.52 1hz5B1 THR 30 HB -0.33 0.08 0.12 -0.04 4.32 4.15 1hz5B1 THR 30 HG23 -0.18 -0.02 -0.15 -0.04 1.22 0.83 1hz5B1 SER 31 H -0.14 0.45 -0.21 -0.55 8.46 8.02 1hz5B1 SER 31 HA 0.06 0.01 0.38 -0.75 4.49 4.18 1hz5B1 SER 31 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1hz5B1 SER 31 HB3 -0.04 0.09 0.17 -0.04 3.93 4.12 1hz5B1 GLU 32 H -0.14 0.60 -0.25 -0.55 8.60 8.26 1hz5B1 GLU 32 HA -0.07 -0.00 0.45 -0.75 4.29 3.92 1hz5B1 GLU 32 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 1hz5B1 GLU 32 HB3 0.08 -0.04 0.00 -0.04 1.99 1.99 1hz5B1 GLU 32 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 1hz5B1 GLU 32 HG3 -0.00 0.07 0.02 -0.04 2.34 2.38 1hz5B1 ALA 33 H -0.62 0.57 -0.21 -0.55 8.40 7.60 1hz5B1 ALA 33 HA -2.20 0.02 0.41 -0.75 4.34 1.82 1hz5B1 ALA 33 HB3 -0.81 0.04 0.06 -0.04 1.41 0.66 1hz5B1 TYR 34 H -0.45 0.49 -0.18 -0.55 8.29 7.59 1hz5B1 TYR 34 HA -0.58 0.01 0.40 -0.75 4.56 3.63 1hz5B1 TYR 34 HB2 -0.07 0.14 0.10 -0.04 3.06 3.18 1hz5B1 TYR 34 HB3 0.09 -0.04 -0.00 -0.04 2.98 2.98 1hz5B1 TYR 34 HD2 -0.48 -0.02 -0.09 -0.04 7.15 6.52 1hz5B1 TYR 34 HE2 -0.08 -0.03 -0.11 -0.04 6.85 6.58 1hz5B1 ALA 35 H -0.06 0.46 -0.21 -0.55 8.40 8.04 1hz5B1 ALA 35 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1hz5B1 ALA 35 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 1hz5B1 TYR 36 H -0.05 0.56 -0.23 -0.55 8.29 8.02 1hz5B1 TYR 36 HA 0.04 0.01 0.42 -0.75 4.56 4.27 1hz5B1 TYR 36 HB2 0.15 0.03 0.10 -0.04 3.06 3.30 1hz5B1 TYR 36 HB3 -0.07 0.13 0.13 -0.04 2.98 3.13 1hz5B1 TYR 36 HD2 0.14 0.01 -0.06 -0.04 7.15 7.21 1hz5B1 TYR 36 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.83 1hz5B1 ALA 37 H -0.18 0.50 -0.16 -0.55 8.40 8.01 1hz5B1 ALA 37 HA -0.02 0.01 0.33 -0.75 4.34 3.90 1hz5B1 ALA 37 HB3 -1.04 0.03 0.03 -0.04 1.41 0.39 1hz5B1 ASP 38 H 0.04 0.54 -0.30 -0.55 8.40 8.14 1hz5B1 ASP 38 HA 0.45 -0.02 0.40 -0.75 4.63 4.71 1hz5B1 ASP 38 HB2 0.14 0.19 0.18 -0.04 2.71 3.18 1hz5B1 ASP 38 HB3 0.15 -0.06 -0.00 -0.04 2.70 2.74 1hz5B1 THR 39 H -0.03 0.44 -0.25 -0.55 8.28 7.90 1hz5B1 THR 39 HA 0.02 0.01 0.43 -0.75 4.39 4.09 1hz5B1 THR 39 HB -0.03 -0.08 0.11 -0.04 4.32 4.29 1hz5B1 THR 39 HG23 0.04 0.07 0.07 -0.04 1.22 1.36 1hz5B1 LEU 40 H -0.06 0.44 -0.48 -0.55 8.37 7.73 1hz5B1 LEU 40 HA -0.11 0.09 0.69 -0.75 4.35 4.27 1hz5B1 LEU 40 HB2 -0.17 0.17 0.04 -0.04 1.64 1.63 1hz5B1 LEU 40 HB3 -0.35 -0.10 0.07 -0.04 1.64 1.22 1hz5B1 LEU 40 HG -0.65 0.19 -0.05 -0.04 1.64 1.09 1hz5B1 LEU 40 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.66 1hz5B1 LEU 40 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.53 1hz5B1 LYS 41 H 0.18 0.41 -0.28 -0.55 8.42 8.18 1hz5B1 LYS 41 HA 0.33 0.26 0.35 -0.75 4.32 4.50 1hz5B1 LYS 41 HB2 0.37 0.05 0.12 -0.04 1.87 2.37 1hz5B1 LYS 41 HB3 0.16 0.05 0.08 -0.04 1.79 2.04 1hz5B1 LYS 41 HG2 0.19 0.07 -0.50 -0.04 1.46 1.18 1hz5B1 LYS 41 HG3 0.12 -0.08 -0.05 -0.04 1.46 1.41 1hz5B1 LYS 41 HD2 0.06 0.03 -0.12 -0.04 1.69 1.62 1hz5B1 LYS 41 HD3 0.08 0.02 -0.51 -0.04 1.68 1.23 1hz5B1 LYS 41 HE2 0.04 -0.12 -0.14 -0.04 2.99 2.74 1hz5B1 LYS 41 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1hz5B1 LYS 42 H 0.06 0.23 -0.19 -0.55 8.42 7.97 1hz5B1 LYS 42 HA 0.04 0.04 0.33 -0.75 4.32 3.98 1hz5B1 LYS 42 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1hz5B1 LYS 42 HB3 0.01 0.02 0.05 -0.04 1.79 1.84 1hz5B1 LYS 42 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1hz5B1 LYS 42 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1hz5B1 LYS 42 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1hz5B1 LYS 42 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1hz5B1 LYS 42 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1hz5B1 LYS 42 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1hz5B1 ASP 43 H 0.00 0.15 -0.25 -0.55 8.40 7.75 1hz5B1 ASP 43 HA 0.00 0.17 0.75 -0.75 4.63 4.80 1hz5B1 ASP 43 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 1hz5B1 ASP 43 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 1hz5B1 ASN 44 H 0.04 0.40 -0.06 -0.55 8.53 8.37 1hz5B1 ASN 44 HA 0.06 0.20 1.05 -0.75 4.76 5.32 1hz5B1 ASN 44 HB2 -0.11 0.20 0.01 -0.04 2.88 2.93 1hz5B1 ASN 44 HB3 0.14 -0.16 0.12 -0.04 2.79 2.85 1hz5B1 ASN 44 HD21 -0.23 -0.06 -0.05 -0.04 7.03 6.65 1hz5B1 ASN 44 HD22 -0.18 0.33 0.12 -0.04 7.74 7.97 1hz5B1 GLY 45 H 0.13 0.56 0.01 -0.55 8.43 8.59 1hz5B1 GLY 45 HA2 0.11 0.08 0.34 -0.51 4.01 4.02 1hz5B1 GLY 45 HA3 0.15 -0.14 0.68 -0.51 4.01 4.20 1hz5B1 GLU 46 H 0.07 0.08 0.16 -0.55 8.60 8.35 1hz5B1 GLU 46 HA 0.04 0.07 0.47 -0.75 4.29 4.12 1hz5B1 GLU 46 HB2 -0.16 0.07 0.10 -0.04 2.09 2.06 1hz5B1 GLU 46 HB3 -0.04 -0.00 0.13 -0.04 1.99 2.03 1hz5B1 GLU 46 HG2 0.00 -0.09 0.11 -0.04 2.34 2.31 1hz5B1 GLU 46 HG3 -0.05 0.04 -0.19 -0.04 2.34 2.10 1hz5B1 TRP 47 H -0.37 0.10 0.19 -0.55 7.97 7.34 1hz5B1 TRP 47 HA -0.35 0.44 1.23 -0.75 4.62 5.19 1hz5B1 TRP 47 HB2 -0.65 -0.01 -0.09 -0.04 3.23 2.43 1hz5B1 TRP 47 HB3 -1.17 0.05 -0.16 -0.04 3.23 1.91 1hz5B1 TRP 47 HD1 0.05 0.09 -0.12 -0.04 7.22 7.19 1hz5B1 TRP 47 HE1 0.01 -0.00 -0.17 -0.04 10.20 9.99 1hz5B1 TRP 47 HE3 -0.15 0.00 -0.56 -0.04 7.59 6.84 1hz5B1 TRP 47 HZ2 -0.07 0.03 -0.04 -0.04 7.44 7.32 1hz5B1 TRP 47 HZ3 -0.20 -0.05 -0.12 -0.04 7.13 6.73 1hz5B1 TRP 47 HH2 -0.64 -0.01 -0.05 -0.04 7.19 6.44 1hz5B1 THR 48 H 0.04 0.57 0.34 -0.55 8.28 8.68 1hz5B1 THR 48 HA -0.01 0.11 0.84 -0.75 4.39 4.58 1hz5B1 THR 48 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 1hz5B1 THR 48 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 1hz5B1 VAL 49 H 0.16 0.18 0.16 -0.55 8.24 8.19 1hz5B1 VAL 49 HA 0.12 0.43 1.18 -0.75 4.13 5.11 1hz5B1 VAL 49 HB 0.39 -0.01 -0.14 -0.04 2.12 2.32 1hz5B1 VAL 49 HG13 0.23 -0.01 -0.03 -0.04 0.97 1.12 1hz5B1 VAL 49 HG23 0.18 -0.02 -0.30 -0.04 0.95 0.77 1hz5B1 ASP 50 H 0.06 0.64 0.28 -0.55 8.40 8.83 1hz5B1 ASP 50 HA 0.06 0.11 0.81 -0.75 4.63 4.84 1hz5B1 ASP 50 HB2 0.03 0.02 0.18 -0.04 2.71 2.91 1hz5B1 ASP 50 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 1hz5B1 VAL 51 H 0.08 0.16 0.10 -0.55 8.24 8.03 1hz5B1 VAL 51 HA 0.07 0.21 0.86 -0.75 4.13 4.51 1hz5B1 VAL 51 HB 0.13 -0.02 0.08 -0.04 2.12 2.27 1hz5B1 VAL 51 HG13 0.14 0.01 -0.03 -0.04 0.97 1.05 1hz5B1 VAL 51 HG23 0.14 0.01 -0.06 -0.04 0.95 1.00 1hz5B1 ALA 52 H 0.06 0.74 0.37 -0.55 8.40 9.03 1hz5B1 ALA 52 HA 0.08 0.16 0.77 -0.75 4.34 4.59 1hz5B1 ALA 52 HB3 0.05 0.02 -0.02 -0.04 1.41 1.41 1hz5B1 ASP 53 H 0.06 0.21 0.16 -0.55 8.40 8.29 1hz5B1 ASP 53 HA 0.06 0.09 0.38 -0.75 4.63 4.40 1hz5B1 ASP 53 HB2 0.11 0.02 -0.13 -0.04 2.71 2.67 1hz5B1 ASP 53 HB3 0.08 0.07 0.17 -0.04 2.70 2.98 1hz5B1 LYS 54 H 0.08 0.10 -0.11 -0.55 8.42 7.93 1hz5B1 LYS 54 HA -0.01 0.02 0.26 -0.75 4.32 3.84 1hz5B1 LYS 54 HB2 0.13 0.18 -0.08 -0.04 1.87 2.06 1hz5B1 LYS 54 HB3 -0.01 0.02 0.22 -0.04 1.79 1.98 1hz5B1 LYS 54 HG2 0.09 -0.01 0.05 -0.04 1.46 1.55 1hz5B1 LYS 54 HG3 0.06 -0.06 -0.13 -0.04 1.46 1.29 1hz5B1 LYS 54 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 1hz5B1 LYS 54 HD3 0.07 -0.00 0.04 -0.04 1.68 1.74 1hz5B1 LYS 54 HE2 0.07 -0.02 0.02 -0.04 2.99 3.02 1hz5B1 LYS 54 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 1hz5B1 GLY 55 H 0.03 0.21 -0.47 -0.55 8.43 7.66 1hz5B1 GLY 55 HA2 0.03 -0.03 0.26 -0.51 4.01 3.77 1hz5B1 GLY 55 HA3 -0.07 0.17 0.64 -0.51 4.01 4.24 1hz5B1 TYR 56 H 0.27 0.50 -0.19 -0.55 8.29 8.32 1hz5B1 TYR 56 HA 0.07 0.11 0.66 -0.75 4.56 4.65 1hz5B1 TYR 56 HB2 0.04 0.11 0.17 -0.04 3.06 3.34 1hz5B1 TYR 56 HB3 0.05 -0.02 0.21 -0.04 2.98 3.18 1hz5B1 TYR 56 HD2 0.06 0.21 0.06 -0.04 7.15 7.43 1hz5B1 TYR 56 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 1hz5B1 THR 57 H 0.08 0.35 -0.11 -0.55 8.28 8.05 1hz5B1 THR 57 HA 0.03 0.29 1.03 -0.75 4.39 4.99 1hz5B1 THR 57 HB 0.06 -0.16 -0.10 -0.04 4.32 4.08 1hz5B1 THR 57 HG23 0.03 0.01 -0.18 -0.04 1.22 1.03 1hz5B1 LEU 58 H -0.02 0.79 0.29 -0.55 8.37 8.89 1hz5B1 LEU 58 HA 0.00 0.14 0.96 -0.75 4.35 4.70 1hz5B1 LEU 58 HB2 -0.15 -0.04 0.10 -0.04 1.64 1.52 1hz5B1 LEU 58 HB3 -0.10 -0.00 -0.09 -0.04 1.64 1.41 1hz5B1 LEU 58 HG -0.18 0.01 -0.34 -0.04 1.64 1.09 1hz5B1 LEU 58 HD13 -0.68 -0.01 -0.11 -0.04 0.93 0.09 1hz5B1 LEU 58 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.68 1hz5B1 ASN 59 H 0.02 0.64 0.22 -0.55 8.53 8.87 1hz5B1 ASN 59 HA -0.01 0.19 0.89 -0.75 4.76 5.08 1hz5B1 ASN 59 HB2 0.02 0.06 0.29 -0.04 2.88 3.21 1hz5B1 ASN 59 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1hz5B1 ASN 59 HD21 0.03 -0.07 -0.10 -0.04 7.03 6.84 1hz5B1 ASN 59 HD22 0.03 0.08 -0.07 -0.04 7.74 7.73 1hz5B1 ILE 60 H -0.04 0.59 0.21 -0.55 8.25 8.45 1hz5B1 ILE 60 HA -0.04 0.32 1.01 -0.75 4.18 4.72 1hz5B1 ILE 60 HB -0.13 -0.02 0.04 -0.04 1.89 1.74 1hz5B1 ILE 60 HG12 -0.09 -0.02 -0.28 -0.04 1.49 1.06 1hz5B1 ILE 60 HG13 -0.10 -0.02 -0.43 -0.04 1.21 0.61 1hz5B1 ILE 60 HG23 -0.57 -0.01 -0.24 -0.04 0.93 0.06 1hz5B1 ILE 60 HD13 -0.41 -0.01 -0.16 -0.04 0.88 0.26 1hz5B1 LYS 61 H -0.06 0.63 0.38 -0.55 8.42 8.81 1hz5B1 LYS 61 HA -0.04 0.28 1.02 -0.75 4.32 4.83 1hz5B1 LYS 61 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.77 1hz5B1 LYS 61 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 1hz5B1 LYS 61 HG2 0.02 0.05 -0.04 -0.04 1.46 1.44 1hz5B1 LYS 61 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.30 1hz5B1 LYS 61 HD2 0.05 0.01 -0.61 -0.04 1.69 1.10 1hz5B1 LYS 61 HD3 0.07 0.07 -0.21 -0.04 1.68 1.57 1hz5B1 LYS 61 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.84 1hz5B1 LYS 61 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.74 1hz5B1 PHE 62 H 0.21 0.69 0.38 -0.55 8.34 9.06 1hz5B1 PHE 62 HA 0.13 0.25 0.81 -0.75 4.62 5.05 1hz5B1 PHE 62 HB2 0.14 -0.14 0.20 -0.04 3.15 3.31 1hz5B1 PHE 62 HB3 0.16 0.24 -0.07 -0.04 3.06 3.36 1hz5B1 PHE 62 HD2 -0.10 0.23 -0.20 -0.04 7.28 7.16 1hz5B1 PHE 62 HE2 -0.08 0.06 -0.12 -0.04 7.38 7.20 1hz5B1 PHE 62 HZ -0.20 -0.07 -0.06 -0.04 7.32 6.95 1hz5B1 ALA 63 H 0.14 0.63 0.17 -0.55 8.40 8.80 1hz5B1 ALA 63 HA 0.08 0.10 0.44 -0.75 4.34 4.22 1hz5B1 ALA 63 HB3 0.05 -0.04 0.10 -0.04 1.41 1.48 1hz5B1 GLY 64 H 0.20 0.50 -0.03 -0.55 8.43 8.55 1hz5B1 GLY 64 HA2 0.12 0.11 0.05 -0.51 4.01 3.79 1hz5B1 GLY 64 HA3 0.09 0.10 0.39 -0.51 4.01 4.08