============================================================================= 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. TRP 3 1.040 9.559 -6.631 15.648 -99.200 -91.000 TRP6 3 1.020 9.004 -7.103 13.397 -99.200 -91.000 PHE 5 1.000 0.036 -1.613 18.638 -99.200 -91.000 PHE 22 1.000 -5.791 -5.250 23.967 -99.200 -91.000 TYR 25 0.840 -13.444 -6.170 22.379 -99.200 -91.000 TYR 28 0.840 -14.407 -0.030 12.789 -99.200 -91.000 HIS 48 0.900 -3.113 0.778 15.657 -99.200 -91.000 TYR 52 0.840 -0.453 0.514 12.026 -99.200 -91.000 TYR 69 0.840 0.183 -4.136 9.183 -99.200 -91.000 TYR 73 0.840 8.301 2.020 16.367 -99.200 -91.000 TYR 75 0.840 9.668 0.451 22.045 -99.200 -91.000 PHE 94 1.000 1.633 9.513 10.734 -99.200 -91.000 PHE 106 1.000 -5.661 -1.142 21.868 -99.200 -91.000 TYR 111 0.840 -11.002 -7.693 26.438 -99.200 -91.000 HIS 115 0.900 -19.571 -5.528 23.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gh4A1 ALA 1 HA -0.52 0.09 -0.16 -0.75 4.34 3.00 1gh4A1 ALA 1 HB3 -1.71 -0.03 -0.30 -0.04 1.41 -0.66 1gh4A1 LEU 2 H -0.37 0.62 0.22 -0.55 8.37 8.28 1gh4A1 LEU 2 HA 0.14 0.05 0.40 -0.75 4.35 4.19 1gh4A1 LEU 2 HB2 0.20 0.12 0.24 -0.04 1.64 2.16 1gh4A1 LEU 2 HB3 0.28 -0.01 0.08 -0.04 1.64 1.95 1gh4A1 LEU 2 HG 0.36 0.01 0.05 -0.04 1.64 2.02 1gh4A1 LEU 2 HD13 0.30 0.01 0.01 -0.04 0.93 1.21 1gh4A1 LEU 2 HD23 0.26 -0.03 -0.06 -0.04 0.89 1.03 1gh4A1 TRP 3 H -0.27 0.19 -0.19 -0.55 7.97 7.15 1gh4A1 TRP 3 HA 0.07 0.06 0.45 -0.75 4.62 4.45 1gh4A1 TRP 3 HB2 0.04 0.03 0.06 -0.04 3.23 3.32 1gh4A1 TRP 3 HB3 0.05 0.02 0.07 -0.04 3.23 3.33 1gh4A1 TRP 3 HD1 0.02 0.01 -0.17 -0.04 7.22 7.03 1gh4A1 TRP 3 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.12 1gh4A1 TRP 3 HE3 0.06 -0.06 0.04 -0.04 7.59 7.60 1gh4A1 TRP 3 HZ2 -0.00 0.04 -0.00 -0.04 7.44 7.44 1gh4A1 TRP 3 HZ3 0.06 0.00 0.05 -0.04 7.13 7.20 1gh4A1 TRP 3 HH2 0.03 0.03 0.07 -0.04 7.19 7.28 1gh4A1 GLN 4 H -0.41 0.49 -0.43 -0.55 8.47 7.57 1gh4A1 GLN 4 HA 0.07 0.08 0.64 -0.75 4.36 4.40 1gh4A1 GLN 4 HB2 -0.58 0.37 0.10 -0.04 2.15 2.00 1gh4A1 GLN 4 HB3 -0.43 -0.05 -0.03 -0.04 2.02 1.47 1gh4A1 GLN 4 HG2 0.16 -0.01 0.01 -0.04 2.40 2.52 1gh4A1 GLN 4 HG3 -0.06 -0.10 -0.11 -0.04 2.39 2.07 1gh4A1 GLN 4 HE21 -0.16 -0.16 0.16 -0.04 6.97 6.76 1gh4A1 GLN 4 HE22 0.06 -0.01 0.05 -0.04 7.69 7.75 1gh4A1 PHE 5 H 0.06 0.43 -0.05 -0.55 8.34 8.23 1gh4A1 PHE 5 HA -0.08 0.04 0.41 -0.75 4.62 4.24 1gh4A1 PHE 5 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 1gh4A1 PHE 5 HB3 0.01 0.12 0.15 -0.04 3.06 3.30 1gh4A1 PHE 5 HD2 -0.03 -0.01 -0.00 -0.04 7.28 7.19 1gh4A1 PHE 5 HE2 -0.27 0.06 -0.01 -0.04 7.38 7.12 1gh4A1 PHE 5 HZ -0.79 0.00 -0.08 -0.04 7.32 6.40 1gh4A1 ASN 6 H 0.09 0.48 -0.19 -0.55 8.53 8.36 1gh4A1 ASN 6 HA -0.15 0.01 0.39 -0.75 4.76 4.25 1gh4A1 ASN 6 HB2 0.09 0.02 0.08 -0.04 2.88 3.03 1gh4A1 ASN 6 HB3 0.12 0.13 0.08 -0.04 2.79 3.08 1gh4A1 ASN 6 HD21 0.06 -0.03 -0.00 -0.04 7.03 7.02 1gh4A1 ASN 6 HD22 0.08 -0.02 0.00 -0.04 7.74 7.77 1gh4A1 GLY 7 H 0.07 0.25 -0.46 -0.55 8.43 7.74 1gh4A1 GLY 7 HA2 0.09 0.03 0.34 -0.51 4.01 3.96 1gh4A1 GLY 7 HA3 0.18 0.08 0.25 -0.51 4.01 4.01 1gh4A1 MET 8 H -0.06 0.39 -0.37 -0.55 8.47 7.88 1gh4A1 MET 8 HA 0.04 0.01 0.37 -0.75 4.52 4.19 1gh4A1 MET 8 HB2 -0.04 0.13 0.11 -0.04 2.15 2.31 1gh4A1 MET 8 HB3 -0.04 -0.02 -0.11 -0.04 2.03 1.82 1gh4A1 MET 8 HG2 -0.18 -0.07 -0.09 -0.04 2.63 2.26 1gh4A1 MET 8 HG3 -0.35 0.19 -0.05 -0.04 2.56 2.30 1gh4A1 MET 8 HE3 -0.19 -0.01 -0.11 -0.04 2.10 1.76 1gh4A1 ILE 9 H -0.21 0.51 -0.14 -0.55 8.25 7.86 1gh4A1 ILE 9 HA -0.13 0.04 0.38 -0.75 4.18 3.71 1gh4A1 ILE 9 HB -0.16 0.09 0.12 -0.04 1.89 1.90 1gh4A1 ILE 9 HG12 -0.47 -0.03 0.01 -0.04 1.49 0.96 1gh4A1 ILE 9 HG13 -0.81 0.25 0.08 -0.04 1.21 0.69 1gh4A1 ILE 9 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 1gh4A1 ILE 9 HD13 -0.61 -0.04 -0.07 -0.04 0.88 0.13 1gh4A1 LYS 10 H -0.02 0.43 -0.30 -0.55 8.42 7.98 1gh4A1 LYS 10 HA 0.02 0.18 0.23 -0.75 4.32 3.99 1gh4A1 LYS 10 HB2 0.04 0.10 0.08 -0.04 1.87 2.04 1gh4A1 LYS 10 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1gh4A1 LYS 10 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1gh4A1 LYS 10 HG3 0.04 -0.05 -0.06 -0.04 1.46 1.35 1gh4A1 LYS 10 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 1gh4A1 LYS 10 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 1gh4A1 LYS 10 HE2 0.02 -0.08 0.09 -0.04 2.99 2.99 1gh4A1 LYS 10 HE3 0.02 0.08 0.05 -0.04 2.99 3.10 1gh4A1 CYS 11 H 0.04 0.39 -0.33 -0.55 8.50 8.06 1gh4A1 CYS 11 HA 0.04 -0.07 0.32 -0.75 4.58 4.12 1gh4A1 CYS 11 HB2 0.11 0.01 0.06 -0.04 2.97 3.11 1gh4A1 CYS 11 HB3 0.06 0.24 0.08 -0.04 2.97 3.30 1gh4A1 LYS 12 H 0.00 0.32 -0.38 -0.55 8.42 7.81 1gh4A1 LYS 12 HA 0.01 0.15 0.69 -0.75 4.32 4.42 1gh4A1 LYS 12 HB2 -0.02 0.03 0.07 -0.04 1.87 1.90 1gh4A1 LYS 12 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.70 1gh4A1 LYS 12 HG2 -0.00 -0.06 -0.14 -0.04 1.46 1.22 1gh4A1 LYS 12 HG3 -0.03 -0.09 -0.19 -0.04 1.46 1.12 1gh4A1 LYS 12 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1gh4A1 LYS 12 HD3 0.01 0.09 0.14 -0.04 1.68 1.88 1gh4A1 LYS 12 HE2 0.00 0.13 0.13 -0.04 2.99 3.21 1gh4A1 LYS 12 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.84 1gh4A1 ILE 13 H 0.02 0.72 -0.04 -0.55 8.25 8.40 1gh4A1 ILE 13 HA 0.03 0.16 0.90 -0.75 4.18 4.51 1gh4A1 ILE 13 HB 0.08 -0.03 0.15 -0.04 1.89 2.06 1gh4A1 ILE 13 HG12 0.06 0.10 -0.15 -0.04 1.49 1.46 1gh4A1 ILE 13 HG13 0.04 -0.03 -0.29 -0.04 1.21 0.90 1gh4A1 ILE 13 HG23 0.06 -0.05 -0.04 -0.04 0.93 0.85 1gh4A1 ILE 13 HD13 0.15 -0.03 -0.16 -0.04 0.88 0.80 1gh4A1 PRO 14 HA 0.02 0.12 0.48 -0.51 4.44 4.54 1gh4A1 PRO 14 HB2 0.01 -0.06 0.04 -0.04 2.28 2.23 1gh4A1 PRO 14 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1gh4A1 PRO 14 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 1gh4A1 PRO 14 HG3 0.02 0.17 0.01 -0.04 2.03 2.19 1gh4A1 PRO 14 HD2 0.01 0.02 0.10 -0.04 3.68 3.78 1gh4A1 PRO 14 HD3 0.02 0.27 -0.57 -0.04 3.65 3.32 1gh4A1 SER 15 H 0.00 0.09 -0.27 -0.55 8.46 7.75 1gh4A1 SER 15 HA -0.01 0.14 0.54 -0.75 4.49 4.40 1gh4A1 SER 15 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1gh4A1 SER 15 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1gh4A1 SER 16 H 0.01 0.46 -0.39 -0.55 8.46 7.99 1gh4A1 SER 16 HA -0.08 0.13 0.74 -0.75 4.49 4.53 1gh4A1 SER 16 HB2 0.00 -0.14 -0.04 -0.04 3.95 3.73 1gh4A1 SER 16 HB3 0.04 -0.00 -0.04 -0.04 3.93 3.89 1gh4A1 GLU 17 H -0.10 0.14 -0.02 -0.55 8.60 8.08 1gh4A1 GLU 17 HA 0.00 0.23 0.70 -0.75 4.29 4.47 1gh4A1 GLU 17 HB2 -0.06 -0.02 0.16 -0.04 2.09 2.13 1gh4A1 GLU 17 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.95 1gh4A1 GLU 17 HG2 -0.03 0.09 -0.20 -0.04 2.34 2.16 1gh4A1 GLU 17 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1gh4A1 PRO 18 HA 0.37 0.06 0.35 -0.51 4.44 4.71 1gh4A1 PRO 18 HB2 0.05 -0.09 0.11 -0.04 2.28 2.30 1gh4A1 PRO 18 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1gh4A1 PRO 18 HG2 0.01 0.17 0.04 -0.04 2.03 2.20 1gh4A1 PRO 18 HG3 0.08 0.07 -0.06 -0.04 2.03 2.08 1gh4A1 PRO 18 HD2 0.04 0.11 0.06 -0.04 3.68 3.85 1gh4A1 PRO 18 HD3 0.05 0.36 -0.48 -0.04 3.65 3.55 1gh4A1 LEU 19 H 0.08 0.15 -0.10 -0.55 8.37 7.95 1gh4A1 LEU 19 HA 0.13 0.09 0.24 -0.75 4.35 4.05 1gh4A1 LEU 19 HB2 0.07 0.00 -0.02 -0.04 1.64 1.65 1gh4A1 LEU 19 HB3 0.09 0.03 0.04 -0.04 1.64 1.77 1gh4A1 LEU 19 HG 0.10 -0.06 0.02 -0.04 1.64 1.65 1gh4A1 LEU 19 HD13 0.12 0.01 -0.03 -0.04 0.93 0.98 1gh4A1 LEU 19 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1gh4A1 LEU 20 H 0.02 0.26 -0.58 -0.55 8.37 7.53 1gh4A1 LEU 20 HA 0.03 0.19 0.87 -0.75 4.35 4.68 1gh4A1 LEU 20 HB2 0.00 -0.06 -0.04 -0.04 1.64 1.50 1gh4A1 LEU 20 HB3 -0.03 0.05 0.12 -0.04 1.64 1.74 1gh4A1 LEU 20 HG -0.04 0.03 -0.22 -0.04 1.64 1.38 1gh4A1 LEU 20 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1gh4A1 LEU 20 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1gh4A1 ASP 21 H -0.14 0.53 0.17 -0.55 8.40 8.42 1gh4A1 ASP 21 HA -0.16 0.09 0.45 -0.75 4.63 4.26 1gh4A1 ASP 21 HB2 -0.83 -0.01 -0.01 -0.04 2.71 1.81 1gh4A1 ASP 21 HB3 -0.90 -0.00 -0.01 -0.04 2.70 1.74 1gh4A1 PHE 22 H -0.05 0.47 -0.12 -0.55 8.34 8.09 1gh4A1 PHE 22 HA -0.06 0.16 0.72 -0.75 4.62 4.69 1gh4A1 PHE 22 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 1gh4A1 PHE 22 HB3 -0.19 -0.06 0.10 -0.04 3.06 2.87 1gh4A1 PHE 22 HD2 -0.33 -0.01 -0.04 -0.04 7.28 6.86 1gh4A1 PHE 22 HE2 -0.18 0.01 -0.10 -0.04 7.38 7.07 1gh4A1 PHE 22 HZ -0.10 0.07 -0.10 -0.04 7.32 7.15 1gh4A1 ASN 23 H 0.09 0.45 -0.57 -0.55 8.53 7.96 1gh4A1 ASN 23 HA 0.14 0.07 0.63 -0.75 4.76 4.84 1gh4A1 ASN 23 HB2 0.12 0.02 -0.20 -0.04 2.88 2.78 1gh4A1 ASN 23 HB3 0.08 0.12 -0.01 -0.04 2.79 2.94 1gh4A1 ASN 23 HD21 0.06 -0.08 -0.00 -0.04 7.03 6.97 1gh4A1 ASN 23 HD22 0.06 0.06 -0.03 -0.04 7.74 7.80 1gh4A1 ASN 24 H 0.11 0.21 0.21 -0.55 8.53 8.51 1gh4A1 ASN 24 HA 0.06 0.04 0.32 -0.75 4.76 4.43 1gh4A1 ASN 24 HB2 0.06 0.32 0.05 -0.04 2.88 3.27 1gh4A1 ASN 24 HB3 0.04 -0.12 0.29 -0.04 2.79 2.96 1gh4A1 ASN 24 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1gh4A1 ASN 24 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 1gh4A1 TYR 25 H 0.18 0.52 -0.03 -0.55 8.29 8.41 1gh4A1 TYR 25 HA -0.01 0.16 0.93 -0.75 4.56 4.88 1gh4A1 TYR 25 HB2 -0.01 0.19 -0.26 -0.04 3.06 2.94 1gh4A1 TYR 25 HB3 0.02 -0.08 -0.07 -0.04 2.98 2.82 1gh4A1 TYR 25 HD2 -0.15 0.01 -0.30 -0.04 7.15 6.67 1gh4A1 TYR 25 HE2 -0.61 -0.13 -0.14 -0.04 6.85 5.93 1gh4A1 GLY 26 H -0.31 0.73 0.25 -0.55 8.43 8.54 1gh4A1 GLY 26 HA2 -0.15 0.09 0.36 -0.51 4.01 3.81 1gh4A1 GLY 26 HA3 0.09 -0.18 0.45 -0.51 4.01 3.85 1gh4A1 CYS 27 H 0.09 -0.04 0.20 -0.55 8.50 8.20 1gh4A1 CYS 27 HA -0.09 0.24 0.75 -0.75 4.58 4.73 1gh4A1 CYS 27 HB2 0.03 -0.07 -0.09 -0.04 2.97 2.79 1gh4A1 CYS 27 HB3 -0.25 0.21 0.08 -0.04 2.97 2.97 1gh4A1 TYR 28 H 0.22 -0.11 0.06 -0.55 8.29 7.90 1gh4A1 TYR 28 HA 0.06 0.33 1.04 -0.75 4.56 5.24 1gh4A1 TYR 28 HB2 0.07 -0.02 0.03 -0.04 3.06 3.10 1gh4A1 TYR 28 HB3 0.07 0.03 -0.21 -0.04 2.98 2.83 1gh4A1 TYR 28 HD2 0.04 -0.07 -0.18 -0.04 7.15 6.90 1gh4A1 TYR 28 HE2 0.02 0.07 -0.40 -0.04 6.85 6.50 1gh4A1 CYS 29 H 0.22 0.18 0.10 -0.55 8.50 8.45 1gh4A1 CYS 29 HA 0.19 0.07 0.61 -0.75 4.58 4.70 1gh4A1 CYS 29 HB2 0.23 0.01 0.14 -0.04 2.97 3.31 1gh4A1 CYS 29 HB3 0.14 0.16 -0.11 -0.04 2.97 3.12 1gh4A1 GLY 30 H 0.17 0.30 0.30 -0.55 8.43 8.65 1gh4A1 GLY 30 HA2 0.14 0.00 0.37 -0.51 4.01 4.01 1gh4A1 GLY 30 HA3 0.11 0.02 0.70 -0.51 4.01 4.33 1gh4A1 LEU 31 H 0.09 0.06 0.11 -0.55 8.37 8.08 1gh4A1 LEU 31 HA 0.11 -0.00 0.46 -0.75 4.35 4.16 1gh4A1 LEU 31 HB2 0.06 -0.03 0.17 -0.04 1.64 1.79 1gh4A1 LEU 31 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 1gh4A1 LEU 31 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1gh4A1 LEU 31 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1gh4A1 LEU 31 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1gh4A1 GLY 32 H 0.10 0.05 0.26 -0.55 8.43 8.29 1gh4A1 GLY 32 HA2 0.06 -0.03 0.36 -0.51 4.01 3.89 1gh4A1 GLY 32 HA3 0.03 0.05 0.60 -0.51 4.01 4.18 1gh4A1 GLY 33 H -0.03 0.03 0.10 -0.55 8.43 7.98 1gh4A1 GLY 33 HA2 -0.23 0.12 0.40 -0.51 4.01 3.79 1gh4A1 GLY 33 HA3 -0.20 0.19 0.85 -0.51 4.01 4.34 1gh4A1 SER 34 H -0.57 0.44 0.22 -0.55 8.46 8.00 1gh4A1 SER 34 HA -0.14 0.09 0.42 -0.75 4.49 4.11 1gh4A1 SER 34 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 1gh4A1 SER 34 HB3 -0.05 0.13 -0.11 -0.04 3.93 3.86 1gh4A1 GLY 35 H 0.07 0.10 0.14 -0.55 8.43 8.20 1gh4A1 GLY 35 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 1gh4A1 GLY 35 HA3 -0.01 0.20 0.78 -0.51 4.01 4.48 1gh4A1 THR 36 H 0.04 0.59 0.16 -0.55 8.28 8.53 1gh4A1 THR 36 HA 0.10 0.13 0.72 -0.75 4.39 4.58 1gh4A1 THR 36 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1gh4A1 THR 36 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 1gh4A1 PRO 37 HA 0.19 -0.10 0.39 -0.51 4.44 4.41 1gh4A1 PRO 37 HB2 0.02 0.04 -0.04 -0.04 2.28 2.27 1gh4A1 PRO 37 HB3 0.04 -0.08 -0.14 -0.04 2.02 1.80 1gh4A1 PRO 37 HG2 -0.07 0.03 0.03 -0.04 2.03 1.98 1gh4A1 PRO 37 HG3 -0.13 0.07 -0.03 -0.04 2.03 1.89 1gh4A1 PRO 37 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1gh4A1 PRO 37 HD3 0.09 0.27 0.28 -0.04 3.65 4.25 1gh4A1 VAL 38 H 0.02 -0.06 0.22 -0.55 8.24 7.87 1gh4A1 VAL 38 HA -0.06 0.27 0.65 -0.75 4.13 4.24 1gh4A1 VAL 38 HB -0.50 0.03 0.10 -0.04 2.12 1.72 1gh4A1 VAL 38 HG13 -0.16 0.03 0.02 -0.04 0.97 0.83 1gh4A1 VAL 38 HG23 -0.33 -0.05 0.03 -0.04 0.95 0.56 1gh4A1 ASP 39 H 0.05 0.03 0.03 -0.55 8.40 7.97 1gh4A1 ASP 39 HA 0.07 0.24 0.41 -0.75 4.63 4.60 1gh4A1 ASP 39 HB2 0.14 -0.04 0.21 -0.04 2.71 2.98 1gh4A1 ASP 39 HB3 0.24 0.23 -0.06 -0.04 2.70 3.06 1gh4A1 ASP 40 H 0.07 0.24 0.15 -0.55 8.40 8.32 1gh4A1 ASP 40 HA 0.04 0.12 0.43 -0.75 4.63 4.47 1gh4A1 ASP 40 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 1gh4A1 ASP 40 HB3 0.04 0.10 0.03 -0.04 2.70 2.83 1gh4A1 LEU 41 H 0.07 0.16 -0.05 -0.55 8.37 8.00 1gh4A1 LEU 41 HA 0.02 0.17 0.42 -0.75 4.35 4.20 1gh4A1 LEU 41 HB2 -0.07 0.26 0.07 -0.04 1.64 1.86 1gh4A1 LEU 41 HB3 -0.09 -0.12 0.07 -0.04 1.64 1.46 1gh4A1 LEU 41 HG -0.47 -0.06 -0.23 -0.04 1.64 0.84 1gh4A1 LEU 41 HD13 -0.36 0.02 0.01 -0.04 0.93 0.56 1gh4A1 LEU 41 HD23 -0.68 0.03 -0.06 -0.04 0.89 0.14 1gh4A1 ASP 42 H 0.14 0.06 -0.30 -0.55 8.40 7.75 1gh4A1 ASP 42 HA 0.17 0.07 0.36 -0.75 4.63 4.47 1gh4A1 ASP 42 HB2 0.19 -0.01 0.13 -0.04 2.71 2.98 1gh4A1 ASP 42 HB3 0.12 0.12 0.09 -0.04 2.70 2.99 1gh4A1 ARG 43 H 0.05 0.27 -0.43 -0.55 8.46 7.80 1gh4A1 ARG 43 HA -0.09 0.04 0.49 -0.75 4.34 4.03 1gh4A1 ARG 43 HB2 0.01 0.15 0.18 -0.04 1.90 2.20 1gh4A1 ARG 43 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.74 1gh4A1 ARG 43 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.58 1gh4A1 ARG 43 HG3 0.00 0.03 -0.04 -0.04 1.67 1.63 1gh4A1 ARG 43 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1gh4A1 ARG 43 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1gh4A1 CYS 44 H 0.07 0.38 -0.17 -0.55 8.50 8.22 1gh4A1 CYS 44 HA 0.04 0.04 0.41 -0.75 4.58 4.31 1gh4A1 CYS 44 HB2 0.29 0.15 0.13 -0.04 2.97 3.49 1gh4A1 CYS 44 HB3 0.22 -0.03 -0.02 -0.04 2.97 3.10 1gh4A1 CYS 45 H 0.14 0.40 -0.19 -0.55 8.50 8.31 1gh4A1 CYS 45 HA 0.21 0.03 0.42 -0.75 4.58 4.48 1gh4A1 CYS 45 HB2 0.19 0.00 -0.06 -0.04 2.97 3.06 1gh4A1 CYS 45 HB3 0.21 0.14 -0.23 -0.04 2.97 3.05 1gh4A1 GLN 46 H -0.06 0.39 -0.26 -0.55 8.47 8.00 1gh4A1 GLN 46 HA -0.20 0.07 0.39 -0.75 4.36 3.87 1gh4A1 GLN 46 HB2 -1.01 -0.00 0.07 -0.04 2.15 1.16 1gh4A1 GLN 46 HB3 -0.31 0.11 0.14 -0.04 2.02 1.93 1gh4A1 GLN 46 HG2 -0.27 -0.03 -0.19 -0.04 2.40 1.87 1gh4A1 GLN 46 HG3 -0.86 0.00 -0.02 -0.04 2.39 1.48 1gh4A1 GLN 46 HE21 -0.12 0.01 0.01 -0.04 6.97 6.83 1gh4A1 GLN 46 HE22 -0.28 0.01 -0.03 -0.04 7.69 7.34 1gh4A1 THR 47 H -0.05 0.50 -0.22 -0.55 8.28 7.96 1gh4A1 THR 47 HA -0.05 0.01 0.44 -0.75 4.39 4.04 1gh4A1 THR 47 HB -0.02 0.17 0.18 -0.04 4.32 4.61 1gh4A1 THR 47 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.03 1gh4A1 HIS 48 H 0.06 0.56 -0.08 -0.55 8.41 8.41 1gh4A1 HIS 48 HA -0.17 0.00 0.43 -0.75 4.63 4.14 1gh4A1 HIS 48 HB2 -0.17 0.04 0.10 -0.04 3.26 3.20 1gh4A1 HIS 48 HB3 -0.10 0.09 0.13 -0.04 3.20 3.28 1gh4A1 HIS 48 HD2 -0.39 0.16 -0.06 -0.04 6.97 6.63 1gh4A1 HIS 48 HE1 -1.01 -0.02 -0.08 -0.04 7.75 6.60 1gh4A1 ASP 49 H 0.02 0.67 -0.17 -0.55 8.40 8.37 1gh4A1 ASP 49 HA -0.10 -0.03 0.41 -0.75 4.63 4.15 1gh4A1 ASP 49 HB2 0.07 0.15 0.19 -0.04 2.71 3.09 1gh4A1 ASP 49 HB3 0.09 -0.08 -0.01 -0.04 2.70 2.67 1gh4A1 ASN 50 H -0.02 0.50 -0.20 -0.55 8.53 8.26 1gh4A1 ASN 50 HA 0.02 -0.00 0.43 -0.75 4.76 4.45 1gh4A1 ASN 50 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 1gh4A1 ASN 50 HB3 0.00 -0.07 0.04 -0.04 2.79 2.72 1gh4A1 ASN 50 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.87 1gh4A1 ASN 50 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.61 1gh4A1 CYS 51 H -0.06 0.48 -0.21 -0.55 8.50 8.16 1gh4A1 CYS 51 HA 0.06 0.00 0.42 -0.75 4.58 4.31 1gh4A1 CYS 51 HB2 -0.08 0.12 0.17 -0.04 2.97 3.13 1gh4A1 CYS 51 HB3 -0.13 0.08 0.14 -0.04 2.97 3.01 1gh4A1 TYR 52 H -0.05 0.60 -0.07 -0.55 8.29 8.22 1gh4A1 TYR 52 HA -0.14 -0.02 0.46 -0.75 4.56 4.10 1gh4A1 TYR 52 HB2 -0.24 0.20 0.19 -0.04 3.06 3.17 1gh4A1 TYR 52 HB3 -0.18 -0.05 -0.01 -0.04 2.98 2.70 1gh4A1 TYR 52 HD2 -0.44 -0.04 -0.04 -0.04 7.15 6.58 1gh4A1 TYR 52 HE2 -0.51 -0.02 -0.09 -0.04 6.85 6.18 1gh4A1 LYS 53 H 0.06 0.48 -0.23 -0.55 8.42 8.17 1gh4A1 LYS 53 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1gh4A1 LYS 53 HB2 0.03 0.19 0.17 -0.04 1.87 2.21 1gh4A1 LYS 53 HB3 0.02 -0.06 0.01 -0.04 1.79 1.73 1gh4A1 LYS 53 HG2 0.05 -0.08 0.03 -0.04 1.46 1.43 1gh4A1 LYS 53 HG3 0.05 0.27 0.07 -0.04 1.46 1.81 1gh4A1 LYS 53 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 1gh4A1 LYS 53 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 1gh4A1 LYS 53 HE2 0.06 -0.05 -0.01 -0.04 2.99 2.95 1gh4A1 LYS 53 HE3 0.08 0.02 -0.08 -0.04 2.99 2.97 1gh4A1 GLN 54 H 0.05 0.47 -0.21 -0.55 8.47 8.23 1gh4A1 GLN 54 HA -0.04 0.03 0.45 -0.75 4.36 4.04 1gh4A1 GLN 54 HB2 0.18 0.19 0.20 -0.04 2.15 2.68 1gh4A1 GLN 54 HB3 0.01 -0.09 0.01 -0.04 2.02 1.91 1gh4A1 GLN 54 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 1gh4A1 GLN 54 HG3 0.04 0.22 0.08 -0.04 2.39 2.70 1gh4A1 GLN 54 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1gh4A1 GLN 54 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 1gh4A1 ALA 55 H 0.04 0.52 -0.09 -0.55 8.40 8.32 1gh4A1 ALA 55 HA -0.50 -0.03 0.41 -0.75 4.34 3.46 1gh4A1 ALA 55 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1gh4A1 MET 56 H -0.08 0.48 -0.29 -0.55 8.47 8.02 1gh4A1 MET 56 HA -0.09 0.01 0.46 -0.75 4.52 4.15 1gh4A1 MET 56 HB2 -0.03 0.17 0.11 -0.04 2.15 2.35 1gh4A1 MET 56 HB3 -0.03 -0.08 0.11 -0.04 2.03 2.00 1gh4A1 MET 56 HG2 -0.07 -0.11 0.05 -0.04 2.63 2.46 1gh4A1 MET 56 HG3 -0.09 0.23 0.09 -0.04 2.56 2.75 1gh4A1 MET 56 HE3 0.07 0.03 -0.13 -0.04 2.10 2.03 1gh4A1 LYS 57 H -0.12 0.39 -0.59 -0.55 8.42 7.55 1gh4A1 LYS 57 HA -0.06 0.15 0.85 -0.75 4.32 4.50 1gh4A1 LYS 57 HB2 -0.08 0.11 0.12 -0.04 1.87 1.99 1gh4A1 LYS 57 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.73 1gh4A1 LYS 57 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.34 1gh4A1 LYS 57 HG3 -0.03 0.11 -0.09 -0.04 1.46 1.41 1gh4A1 LYS 57 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1gh4A1 LYS 57 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1gh4A1 LYS 57 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1gh4A1 LYS 57 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1gh4A1 LEU 58 H -0.19 0.33 -0.23 -0.55 8.37 7.74 1gh4A1 LEU 58 HA -0.19 0.01 0.54 -0.75 4.35 3.95 1gh4A1 LEU 58 HB2 -0.28 0.35 0.22 -0.04 1.64 1.89 1gh4A1 LEU 58 HB3 -0.22 -0.26 -0.05 -0.04 1.64 1.08 1gh4A1 LEU 58 HG -0.72 0.14 -0.02 -0.04 1.64 1.00 1gh4A1 LEU 58 HD13 -0.92 -0.02 0.02 -0.04 0.93 -0.02 1gh4A1 LEU 58 HD23 -0.32 -0.02 0.03 -0.04 0.89 0.53 1gh4A1 ASP 59 H -0.10 0.12 0.20 -0.55 8.40 8.07 1gh4A1 ASP 59 HA -0.06 0.18 0.37 -0.75 4.63 4.36 1gh4A1 ASP 59 HB2 -0.06 0.01 0.18 -0.04 2.71 2.80 1gh4A1 ASP 59 HB3 -0.05 -0.03 0.00 -0.04 2.70 2.58 1gh4A1 SER 60 H -0.08 0.04 -0.17 -0.55 8.46 7.70 1gh4A1 SER 60 HA -0.04 0.12 0.40 -0.75 4.49 4.22 1gh4A1 SER 60 HB2 -0.03 -0.12 0.08 -0.04 3.95 3.84 1gh4A1 SER 60 HB3 -0.04 0.02 0.04 -0.04 3.93 3.92 1gh4A1 CYS 61 H -0.08 0.36 -0.65 -0.55 8.50 7.58 1gh4A1 CYS 61 HA -0.04 0.01 0.82 -0.75 4.58 4.62 1gh4A1 CYS 61 HB2 -0.10 0.22 0.05 -0.04 2.97 3.10 1gh4A1 CYS 61 HB3 -0.07 0.03 -0.12 -0.04 2.97 2.77 1gh4A1 LYS 62 H -0.02 0.07 0.08 -0.55 8.42 7.99 1gh4A1 LYS 62 HA -0.02 0.12 0.41 -0.75 4.32 4.07 1gh4A1 LYS 62 HB2 -0.01 -0.09 0.05 -0.04 1.87 1.78 1gh4A1 LYS 62 HB3 -0.01 0.06 0.00 -0.04 1.79 1.81 1gh4A1 LYS 62 HG2 -0.01 0.04 0.00 -0.04 1.46 1.46 1gh4A1 LYS 62 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1gh4A1 LYS 62 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1gh4A1 LYS 62 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1gh4A1 LYS 62 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1gh4A1 LYS 62 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1gh4A1 VAL 63 H -0.02 0.13 0.11 -0.55 8.24 7.91 1gh4A1 VAL 63 HA -0.02 0.11 0.32 -0.75 4.13 3.79 1gh4A1 VAL 63 HB -0.01 -0.04 0.23 -0.04 2.12 2.26 1gh4A1 VAL 63 HG13 -0.00 -0.00 0.06 -0.04 0.97 0.98 1gh4A1 VAL 63 HG23 -0.02 0.03 0.11 -0.04 0.95 1.04 1gh4A1 LEU 64 H -0.01 0.26 0.16 -0.55 8.37 8.23 1gh4A1 LEU 64 HA 0.01 -0.03 0.06 -0.75 4.35 3.63 1gh4A1 LEU 64 HB2 0.00 -0.05 -0.11 -0.04 1.64 1.44 1gh4A1 LEU 64 HB3 0.01 0.09 -0.13 -0.04 1.64 1.57 1gh4A1 LEU 64 HG 0.02 0.03 0.04 -0.04 1.64 1.68 1gh4A1 LEU 64 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1gh4A1 LEU 64 HD23 0.04 -0.01 0.04 -0.04 0.89 0.91 1gh4A1 VAL 65 H 0.00 0.36 0.39 -0.55 8.24 8.44 1gh4A1 VAL 65 HA 0.02 -0.02 0.61 -0.75 4.13 4.00 1gh4A1 VAL 65 HB 0.02 -0.05 0.06 -0.04 2.12 2.10 1gh4A1 VAL 65 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1gh4A1 VAL 65 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1gh4A1 ASP 66 H -0.01 0.36 -0.07 -0.55 8.40 8.13 1gh4A1 ASP 66 HA -0.01 0.24 0.92 -0.75 4.63 5.02 1gh4A1 ASP 66 HB2 -0.03 0.13 0.07 -0.04 2.71 2.83 1gh4A1 ASP 66 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.78 1gh4A1 ASN 67 H -0.01 0.16 -0.42 -0.55 8.53 7.72 1gh4A1 ASN 67 HA -0.08 0.15 0.31 -0.75 4.76 4.39 1gh4A1 ASN 67 HB2 0.04 0.03 0.09 -0.04 2.88 2.99 1gh4A1 ASN 67 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 1gh4A1 ASN 67 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.04 1gh4A1 ASN 67 HD22 0.05 0.22 -0.02 -0.04 7.74 7.95 1gh4A1 PRO 68 HA -0.37 0.15 0.38 -0.51 4.44 4.09 1gh4A1 PRO 68 HB2 -1.42 -0.01 0.02 -0.04 2.28 0.83 1gh4A1 PRO 68 HB3 -1.52 0.05 0.08 -0.04 2.02 0.59 1gh4A1 PRO 68 HG2 -0.59 0.11 0.10 -0.04 2.03 1.61 1gh4A1 PRO 68 HG3 -0.44 0.07 0.06 -0.04 2.03 1.68 1gh4A1 PRO 68 HD2 -0.24 0.06 0.17 -0.04 3.68 3.63 1gh4A1 PRO 68 HD3 -0.19 0.17 0.18 -0.04 3.65 3.77 1gh4A1 TYR 69 H -0.15 0.08 -0.26 -0.55 8.29 7.41 1gh4A1 TYR 69 HA -0.06 0.08 0.52 -0.75 4.56 4.35 1gh4A1 TYR 69 HB2 0.01 0.01 0.02 -0.04 3.06 3.07 1gh4A1 TYR 69 HB3 0.06 -0.00 0.04 -0.04 2.98 3.04 1gh4A1 TYR 69 HD2 0.08 -0.02 0.01 -0.04 7.15 7.18 1gh4A1 TYR 69 HE2 0.14 0.03 -0.01 -0.04 6.85 6.96 1gh4A1 THR 70 H -0.01 0.23 -0.20 -0.55 8.28 7.75 1gh4A1 THR 70 HA -0.23 0.15 1.04 -0.75 4.39 4.59 1gh4A1 THR 70 HB 0.21 0.01 0.14 -0.04 4.32 4.64 1gh4A1 THR 70 HG23 0.25 -0.03 -0.14 -0.04 1.22 1.27 1gh4A1 ASN 71 H -0.15 0.27 -0.12 -0.55 8.53 7.99 1gh4A1 ASN 71 HA -0.02 0.06 0.64 -0.75 4.76 4.68 1gh4A1 ASN 71 HB2 -0.06 0.11 -0.17 -0.04 2.88 2.72 1gh4A1 ASN 71 HB3 -0.07 -0.02 -0.00 -0.04 2.79 2.66 1gh4A1 ASN 71 HD21 0.00 -0.15 -0.04 -0.04 7.03 6.80 1gh4A1 ASN 71 HD22 -0.03 0.25 -0.03 -0.04 7.74 7.89 1gh4A1 ASN 72 H -0.01 0.12 0.20 -0.55 8.53 8.30 1gh4A1 ASN 72 HA -0.35 0.16 0.58 -0.75 4.76 4.39 1gh4A1 ASN 72 HB2 0.06 -0.04 0.13 -0.04 2.88 2.99 1gh4A1 ASN 72 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 1gh4A1 ASN 72 HD21 0.64 -0.03 0.02 -0.04 7.03 7.63 1gh4A1 ASN 72 HD22 0.22 -0.01 0.09 -0.04 7.74 7.99 1gh4A1 TYR 73 H -0.57 0.21 0.19 -0.55 8.29 7.57 1gh4A1 TYR 73 HA 0.03 0.12 0.78 -0.75 4.56 4.74 1gh4A1 TYR 73 HB2 0.02 -0.08 0.08 -0.04 3.06 3.05 1gh4A1 TYR 73 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.89 1gh4A1 TYR 73 HD2 0.01 -0.00 -0.34 -0.04 7.15 6.78 1gh4A1 TYR 73 HE2 -0.27 0.01 -0.16 -0.04 6.85 6.39 1gh4A1 SER 74 H 0.24 0.12 0.13 -0.55 8.46 8.40 1gh4A1 SER 74 HA 0.19 0.22 0.96 -0.75 4.49 5.11 1gh4A1 SER 74 HB2 0.09 0.04 -0.01 -0.04 3.95 4.03 1gh4A1 SER 74 HB3 0.10 -0.11 0.10 -0.04 3.93 3.98 1gh4A1 TYR 75 H 0.11 0.34 0.25 -0.55 8.29 8.45 1gh4A1 TYR 75 HA 0.06 0.08 0.82 -0.75 4.56 4.77 1gh4A1 TYR 75 HB2 0.08 0.09 0.08 -0.04 3.06 3.27 1gh4A1 TYR 75 HB3 0.23 -0.03 -0.29 -0.04 2.98 2.85 1gh4A1 TYR 75 HD2 0.13 0.02 -0.17 -0.04 7.15 7.09 1gh4A1 TYR 75 HE2 0.06 0.00 -0.14 -0.04 6.85 6.73 1gh4A1 SER 76 H 0.12 0.57 0.36 -0.55 8.46 8.97 1gh4A1 SER 76 HA -0.32 0.15 0.79 -0.75 4.49 4.36 1gh4A1 SER 76 HB2 -0.05 0.04 -0.00 -0.04 3.95 3.89 1gh4A1 SER 76 HB3 -0.07 0.03 -0.13 -0.04 3.93 3.71 1gh4A1 CYS 77 H -0.07 0.21 0.15 -0.55 8.50 8.24 1gh4A1 CYS 77 HA 0.08 0.38 0.98 -0.75 4.58 5.27 1gh4A1 CYS 77 HB2 0.14 0.02 -0.04 -0.04 2.97 3.05 1gh4A1 CYS 77 HB3 0.03 -0.03 0.16 -0.04 2.97 3.09 1gh4A1 SER 78 H 0.03 0.86 0.18 -0.55 8.46 8.98 1gh4A1 SER 78 HA 0.01 0.12 0.93 -0.75 4.49 4.79 1gh4A1 SER 78 HB2 0.01 -0.03 -0.15 -0.04 3.95 3.73 1gh4A1 SER 78 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 1gh4A1 ASN 79 H 0.01 0.17 0.09 -0.55 8.53 8.26 1gh4A1 ASN 79 HA 0.01 0.03 0.35 -0.75 4.76 4.40 1gh4A1 ASN 79 HB2 0.01 0.12 -0.17 -0.04 2.88 2.79 1gh4A1 ASN 79 HB3 0.01 0.05 0.23 -0.04 2.79 3.03 1gh4A1 ASN 79 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 1gh4A1 ASN 79 HD22 0.00 0.02 -0.09 -0.04 7.74 7.64 1gh4A1 ASN 80 H 0.02 0.04 -0.11 -0.55 8.53 7.93 1gh4A1 ASN 80 HA 0.02 0.17 0.26 -0.75 4.76 4.46 1gh4A1 ASN 80 HB2 0.01 0.12 0.02 -0.04 2.88 2.99 1gh4A1 ASN 80 HB3 0.01 0.10 0.27 -0.04 2.79 3.13 1gh4A1 ASN 80 HD21 0.01 -0.13 0.03 -0.04 7.03 6.90 1gh4A1 ASN 80 HD22 0.02 0.50 0.15 -0.04 7.74 8.37 1gh4A1 GLU 81 H 0.02 0.06 -0.78 -0.55 8.60 7.36 1gh4A1 GLU 81 HA 0.01 0.17 0.85 -0.75 4.29 4.57 1gh4A1 GLU 81 HB2 0.01 0.15 0.08 -0.04 2.09 2.30 1gh4A1 GLU 81 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1gh4A1 GLU 81 HG2 0.01 0.32 -0.18 -0.04 2.34 2.45 1gh4A1 GLU 81 HG3 0.01 -0.10 0.00 -0.04 2.34 2.21 1gh4A1 ILE 82 H 0.02 0.20 0.12 -0.55 8.25 8.05 1gh4A1 ILE 82 HA 0.10 0.28 1.06 -0.75 4.18 4.87 1gh4A1 ILE 82 HB 0.01 -0.01 0.07 -0.04 1.89 1.93 1gh4A1 ILE 82 HG12 0.10 0.00 -0.15 -0.04 1.49 1.40 1gh4A1 ILE 82 HG13 0.04 -0.01 -0.28 -0.04 1.21 0.92 1gh4A1 ILE 82 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.78 1gh4A1 ILE 82 HD13 -0.01 0.05 -0.07 -0.04 0.88 0.81 1gh4A1 THR 83 H 0.12 0.60 0.33 -0.55 8.28 8.79 1gh4A1 THR 83 HA 0.02 0.18 0.96 -0.75 4.39 4.80 1gh4A1 THR 83 HB 0.04 -0.04 0.05 -0.04 4.32 4.32 1gh4A1 THR 83 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 1gh4A1 CYS 84 H -0.00 0.21 0.11 -0.55 8.50 8.27 1gh4A1 CYS 84 HA 0.06 0.12 0.83 -0.75 4.58 4.85 1gh4A1 CYS 84 HB2 -0.06 -0.01 0.13 -0.04 2.97 2.99 1gh4A1 CYS 84 HB3 -0.09 0.06 0.04 -0.04 2.97 2.94 1gh4A1 SER 85 H 0.08 0.51 0.24 -0.55 8.46 8.74 1gh4A1 SER 85 HA 0.02 0.07 0.39 -0.75 4.49 4.22 1gh4A1 SER 85 HB2 0.04 0.06 -0.08 -0.04 3.95 3.93 1gh4A1 SER 85 HB3 0.07 0.07 0.05 -0.04 3.93 4.08 1gh4A1 SER 86 H 0.01 0.16 0.14 -0.55 8.46 8.23 1gh4A1 SER 86 HA 0.01 0.20 0.57 -0.75 4.49 4.51 1gh4A1 SER 86 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1gh4A1 SER 86 HB3 0.00 0.03 0.15 -0.04 3.93 4.08 1gh4A1 GLU 87 H 0.02 -0.02 -0.41 -0.55 8.60 7.64 1gh4A1 GLU 87 HA 0.02 0.18 0.63 -0.75 4.29 4.36 1gh4A1 GLU 87 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 1gh4A1 GLU 87 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1gh4A1 GLU 87 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 1gh4A1 GLU 87 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.17 1gh4A1 ASN 88 H 0.03 0.21 -0.32 -0.55 8.53 7.90 1gh4A1 ASN 88 HA 0.05 0.02 0.46 -0.75 4.76 4.53 1gh4A1 ASN 88 HB2 0.02 0.17 0.03 -0.04 2.88 3.05 1gh4A1 ASN 88 HB3 0.03 -0.05 -0.03 -0.04 2.79 2.70 1gh4A1 ASN 88 HD21 0.12 0.32 0.25 -0.04 7.03 7.67 1gh4A1 ASN 88 HD22 0.00 0.09 0.03 -0.04 7.74 7.81 1gh4A1 ASN 89 H 0.03 0.04 0.18 -0.55 8.53 8.24 1gh4A1 ASN 89 HA 0.01 0.26 0.65 -0.75 4.76 4.93 1gh4A1 ASN 89 HB2 0.01 -0.04 0.20 -0.04 2.88 3.01 1gh4A1 ASN 89 HB3 0.02 0.12 0.12 -0.04 2.79 3.01 1gh4A1 ASN 89 HD21 0.02 0.06 0.06 -0.04 7.03 7.13 1gh4A1 ASN 89 HD22 0.02 0.09 0.08 -0.04 7.74 7.88 1gh4A1 ALA 90 H 0.01 0.20 0.15 -0.55 8.40 8.21 1gh4A1 ALA 90 HA 0.01 0.12 0.33 -0.75 4.34 4.05 1gh4A1 ALA 90 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1gh4A1 CYS 91 H -0.00 0.14 -0.13 -0.55 8.50 7.96 1gh4A1 CYS 91 HA -0.02 0.08 0.40 -0.75 4.58 4.29 1gh4A1 CYS 91 HB2 -0.03 0.15 -0.33 -0.04 2.97 2.71 1gh4A1 CYS 91 HB3 -0.01 -0.05 0.06 -0.04 2.97 2.93 1gh4A1 GLU 92 H 0.02 0.03 -0.19 -0.55 8.60 7.91 1gh4A1 GLU 92 HA 0.06 0.13 0.32 -0.75 4.29 4.05 1gh4A1 GLU 92 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 1gh4A1 GLU 92 HB3 0.13 -0.01 0.06 -0.04 1.99 2.13 1gh4A1 GLU 92 HG2 0.07 0.17 -0.00 -0.04 2.34 2.53 1gh4A1 GLU 92 HG3 0.04 -0.11 0.07 -0.04 2.34 2.30 1gh4A1 ALA 93 H 0.01 0.54 -0.30 -0.55 8.40 8.10 1gh4A1 ALA 93 HA -0.10 0.01 0.36 -0.75 4.34 3.86 1gh4A1 ALA 93 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1gh4A1 PHE 94 H 0.11 0.42 -0.17 -0.55 8.34 8.15 1gh4A1 PHE 94 HA -0.09 0.04 0.45 -0.75 4.62 4.26 1gh4A1 PHE 94 HB2 -0.07 0.03 0.13 -0.04 3.15 3.20 1gh4A1 PHE 94 HB3 -0.09 0.10 0.14 -0.04 3.06 3.17 1gh4A1 PHE 94 HD2 -0.08 0.01 -0.16 -0.04 7.28 7.01 1gh4A1 PHE 94 HE2 -0.06 0.06 -0.02 -0.04 7.38 7.32 1gh4A1 PHE 94 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1gh4A1 ILE 95 H 0.04 0.45 -0.14 -0.55 8.25 8.05 1gh4A1 ILE 95 HA -0.04 0.01 0.44 -0.75 4.18 3.84 1gh4A1 ILE 95 HB -0.01 0.11 0.10 -0.04 1.89 2.05 1gh4A1 ILE 95 HG12 -0.15 -0.08 0.03 -0.04 1.49 1.25 1gh4A1 ILE 95 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 1gh4A1 ILE 95 HG23 -0.09 0.00 -0.08 -0.04 0.93 0.72 1gh4A1 ILE 95 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 1gh4A1 CYS 96 H -0.34 0.55 -0.13 -0.55 8.50 8.02 1gh4A1 CYS 96 HA -1.01 0.02 0.32 -0.75 4.58 3.16 1gh4A1 CYS 96 HB2 -0.89 0.09 0.09 -0.04 2.97 2.23 1gh4A1 CYS 96 HB3 -0.37 0.11 0.09 -0.04 2.97 2.77 1gh4A1 ASN 97 H -0.27 0.43 -0.36 -0.55 8.53 7.78 1gh4A1 ASN 97 HA -0.19 0.01 0.47 -0.75 4.76 4.29 1gh4A1 ASN 97 HB2 -0.24 0.17 0.15 -0.04 2.88 2.92 1gh4A1 ASN 97 HB3 -0.34 0.04 -0.01 -0.04 2.79 2.43 1gh4A1 ASN 97 HD21 -0.13 -0.01 -0.00 -0.04 7.03 6.86 1gh4A1 ASN 97 HD22 -0.20 0.01 -0.05 -0.04 7.74 7.45 1gh4A1 CYS 98 H -0.27 0.44 -0.14 -0.55 8.50 7.98 1gh4A1 CYS 98 HA -0.19 0.01 0.43 -0.75 4.58 4.08 1gh4A1 CYS 98 HB2 -0.04 0.17 0.17 -0.04 2.97 3.23 1gh4A1 CYS 98 HB3 -0.06 -0.05 -0.04 -0.04 2.97 2.78 1gh4A1 ASP 99 H -0.13 0.53 -0.18 -0.55 8.40 8.07 1gh4A1 ASP 99 HA -0.33 0.00 0.40 -0.75 4.63 3.95 1gh4A1 ASP 99 HB2 -0.06 0.15 0.09 -0.04 2.71 2.84 1gh4A1 ASP 99 HB3 0.22 -0.07 -0.02 -0.04 2.70 2.78 1gh4A1 ARG 100 H -0.13 0.53 -0.14 -0.55 8.46 8.17 1gh4A1 ARG 100 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 1gh4A1 ARG 100 HB2 -0.11 0.07 0.07 -0.04 1.90 1.89 1gh4A1 ARG 100 HB3 -0.12 0.06 0.15 -0.04 1.80 1.85 1gh4A1 ARG 100 HG2 -0.07 -0.00 -0.16 -0.04 1.67 1.40 1gh4A1 ARG 100 HG3 -0.05 -0.05 0.00 -0.04 1.67 1.54 1gh4A1 ARG 100 HD2 -0.05 -0.08 -0.13 -0.04 3.22 2.92 1gh4A1 ARG 100 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1gh4A1 ASN 101 H -0.12 0.63 -0.14 -0.55 8.53 8.35 1gh4A1 ASN 101 HA -0.10 0.02 0.40 -0.75 4.76 4.32 1gh4A1 ASN 101 HB2 -0.11 0.13 0.12 -0.04 2.88 2.97 1gh4A1 ASN 101 HB3 -0.10 -0.06 0.01 -0.04 2.79 2.60 1gh4A1 ASN 101 HD21 -0.14 -0.05 -0.02 -0.04 7.03 6.77 1gh4A1 ASN 101 HD22 -0.13 -0.02 -0.01 -0.04 7.74 7.54 1gh4A1 ALA 102 H -0.16 0.44 -0.24 -0.55 8.40 7.89 1gh4A1 ALA 102 HA -0.37 0.01 0.47 -0.75 4.34 3.69 1gh4A1 ALA 102 HB3 -0.54 0.03 0.08 -0.04 1.41 0.93 1gh4A1 ALA 103 H -0.16 0.61 -0.09 -0.55 8.40 8.22 1gh4A1 ALA 103 HA -0.38 -0.02 0.35 -0.75 4.34 3.54 1gh4A1 ALA 103 HB3 -0.10 0.04 -0.04 -0.04 1.41 1.26 1gh4A1 ILE 104 H -0.13 0.42 -0.29 -0.55 8.25 7.71 1gh4A1 ILE 104 HA -0.04 0.08 0.47 -0.75 4.18 3.94 1gh4A1 ILE 104 HB -0.07 0.08 0.14 -0.04 1.89 1.99 1gh4A1 ILE 104 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.44 1gh4A1 ILE 104 HG13 -0.06 0.10 0.06 -0.04 1.21 1.27 1gh4A1 ILE 104 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1gh4A1 ILE 104 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1gh4A1 CYS 105 H -0.13 0.56 -0.05 -0.55 8.50 8.33 1gh4A1 CYS 105 HA -0.00 -0.00 0.33 -0.75 4.58 4.15 1gh4A1 CYS 105 HB2 -0.08 0.14 0.18 -0.04 2.97 3.17 1gh4A1 CYS 105 HB3 -0.09 0.04 0.16 -0.04 2.97 3.04 1gh4A1 PHE 106 H -0.10 0.68 -0.16 -0.55 8.34 8.21 1gh4A1 PHE 106 HA -0.09 -0.08 0.34 -0.75 4.62 4.04 1gh4A1 PHE 106 HB2 -0.27 0.18 0.09 -0.04 3.15 3.10 1gh4A1 PHE 106 HB3 -0.36 -0.05 -0.05 -0.04 3.06 2.55 1gh4A1 PHE 106 HD2 -0.61 -0.05 -0.06 -0.04 7.28 6.52 1gh4A1 PHE 106 HE2 -0.32 -0.07 -0.11 -0.04 7.38 6.83 1gh4A1 PHE 106 HZ -0.15 -0.02 -0.07 -0.04 7.32 7.03 1gh4A1 SER 107 H 0.05 0.38 -0.37 -0.55 8.46 7.97 1gh4A1 SER 107 HA 0.08 0.01 0.44 -0.75 4.49 4.27 1gh4A1 SER 107 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 1gh4A1 SER 107 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1gh4A1 LYS 108 H 0.06 0.46 -0.48 -0.55 8.42 7.91 1gh4A1 LYS 108 HA 0.03 0.18 0.98 -0.75 4.32 4.77 1gh4A1 LYS 108 HB2 0.02 0.03 0.07 -0.04 1.87 1.96 1gh4A1 LYS 108 HB3 0.02 -0.11 0.16 -0.04 1.79 1.82 1gh4A1 LYS 108 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.31 1gh4A1 LYS 108 HG3 0.01 0.23 -0.15 -0.04 1.46 1.51 1gh4A1 LYS 108 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1gh4A1 LYS 108 HD3 -0.00 -0.04 -0.10 -0.04 1.68 1.50 1gh4A1 LYS 108 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1gh4A1 LYS 108 HE3 0.01 0.01 0.00 -0.04 2.99 2.96 1gh4A1 VAL 109 H 0.07 0.40 -0.09 -0.55 8.24 8.07 1gh4A1 VAL 109 HA 0.05 0.18 0.96 -0.75 4.13 4.57 1gh4A1 VAL 109 HB 0.05 -0.14 0.04 -0.04 2.12 2.03 1gh4A1 VAL 109 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1gh4A1 VAL 109 HG23 0.07 0.03 -0.08 -0.04 0.95 0.92 1gh4A1 PRO 110 HA 0.08 0.16 0.59 -0.51 4.44 4.76 1gh4A1 PRO 110 HB2 0.05 -0.00 -0.06 -0.04 2.28 2.23 1gh4A1 PRO 110 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 1gh4A1 PRO 110 HG2 0.06 -0.12 0.09 -0.04 2.03 2.02 1gh4A1 PRO 110 HG3 0.04 0.06 0.07 -0.04 2.03 2.17 1gh4A1 PRO 110 HD2 0.05 0.02 0.25 -0.04 3.68 3.96 1gh4A1 PRO 110 HD3 0.04 0.21 0.13 -0.04 3.65 3.99 1gh4A1 TYR 111 H 0.16 0.22 0.14 -0.55 8.29 8.26 1gh4A1 TYR 111 HA 0.03 0.10 0.81 -0.75 4.56 4.73 1gh4A1 TYR 111 HB2 -0.03 0.12 0.00 -0.04 3.06 3.11 1gh4A1 TYR 111 HB3 -0.01 -0.02 0.17 -0.04 2.98 3.08 1gh4A1 TYR 111 HD2 -0.11 -0.04 -0.17 -0.04 7.15 6.80 1gh4A1 TYR 111 HE2 -0.27 0.06 -0.10 -0.04 6.85 6.49 1gh4A1 ASN 112 H 0.02 0.19 0.04 -0.55 8.53 8.23 1gh4A1 ASN 112 HA -0.03 0.17 0.85 -0.75 4.76 4.99 1gh4A1 ASN 112 HB2 -0.20 -0.02 0.15 -0.04 2.88 2.77 1gh4A1 ASN 112 HB3 -0.37 -0.01 0.03 -0.04 2.79 2.39 1gh4A1 ASN 112 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 1gh4A1 ASN 112 HD22 0.11 -0.07 -0.01 -0.04 7.74 7.73 1gh4A1 LYS 113 H 0.03 0.26 0.11 -0.55 8.42 8.27 1gh4A1 LYS 113 HA 0.01 0.13 0.34 -0.75 4.32 4.05 1gh4A1 LYS 113 HB2 0.09 0.06 0.10 -0.04 1.87 2.08 1gh4A1 LYS 113 HB3 0.13 0.04 0.12 -0.04 1.79 2.04 1gh4A1 LYS 113 HG2 -0.01 0.04 -0.31 -0.04 1.46 1.14 1gh4A1 LYS 113 HG3 0.02 0.04 -0.01 -0.04 1.46 1.46 1gh4A1 LYS 113 HD2 -0.05 -0.32 0.11 -0.04 1.69 1.39 1gh4A1 LYS 113 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.65 1gh4A1 LYS 113 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1gh4A1 LYS 113 HE3 0.05 0.04 0.11 -0.04 2.99 3.14 1gh4A1 GLU 114 H -0.17 0.04 -0.28 -0.55 8.60 7.65 1gh4A1 GLU 114 HA -0.07 0.15 0.45 -0.75 4.29 4.06 1gh4A1 GLU 114 HB2 -0.07 0.05 0.12 -0.04 2.09 2.15 1gh4A1 GLU 114 HB3 -0.09 -0.01 0.08 -0.04 1.99 1.93 1gh4A1 GLU 114 HG2 -0.57 0.04 -0.21 -0.04 2.34 1.56 1gh4A1 GLU 114 HG3 -0.20 0.04 -0.05 -0.04 2.34 2.09 1gh4A1 HIS 115 H -0.29 0.34 -0.50 -0.55 8.41 7.42 1gh4A1 HIS 115 HA -0.22 0.21 0.74 -0.75 4.63 4.61 1gh4A1 HIS 115 HB2 -0.71 0.15 0.09 -0.04 3.26 2.75 1gh4A1 HIS 115 HB3 -0.52 -0.17 0.18 -0.04 3.20 2.65 1gh4A1 HIS 115 HD2 -0.11 0.17 -0.24 -0.04 6.97 6.74 1gh4A1 HIS 115 HE1 -0.02 0.07 -0.05 -0.04 7.75 7.70 1gh4A1 LYS 116 H -0.16 0.34 -0.27 -0.55 8.42 7.77 1gh4A1 LYS 116 HA -0.17 0.11 0.78 -0.75 4.32 4.28 1gh4A1 LYS 116 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 1gh4A1 LYS 116 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1gh4A1 LYS 116 HG2 -0.09 -0.14 0.04 -0.04 1.46 1.23 1gh4A1 LYS 116 HG3 0.07 -0.05 0.09 -0.04 1.46 1.54 1gh4A1 LYS 116 HD2 0.12 0.06 0.02 -0.04 1.69 1.85 1gh4A1 LYS 116 HD3 0.31 -0.01 0.01 -0.04 1.68 1.95 1gh4A1 LYS 116 HE2 0.09 -0.11 0.05 -0.04 2.99 2.97 1gh4A1 LYS 116 HE3 0.05 -0.02 0.09 -0.04 2.99 3.08 1gh4A1 ASN 117 H -0.03 0.60 0.26 -0.55 8.53 8.82 1gh4A1 ASN 117 HA -0.02 0.02 0.32 -0.75 4.76 4.32 1gh4A1 ASN 117 HB2 -0.02 0.10 -0.08 -0.04 2.88 2.84 1gh4A1 ASN 117 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.81 1gh4A1 ASN 117 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1gh4A1 ASN 117 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 1gh4A1 LEU 118 H -0.06 0.12 -0.17 -0.55 8.37 7.72 1gh4A1 LEU 118 HA -0.04 0.12 0.60 -0.75 4.35 4.28 1gh4A1 LEU 118 HB2 -0.07 0.02 -0.11 -0.04 1.64 1.43 1gh4A1 LEU 118 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1gh4A1 LEU 118 HG -0.12 0.13 -0.21 -0.04 1.64 1.40 1gh4A1 LEU 118 HD13 -0.20 -0.05 -0.04 -0.04 0.93 0.61 1gh4A1 LEU 118 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.78 1gh4A1 ASP 119 H -0.03 0.11 0.14 -0.55 8.40 8.08 1gh4A1 ASP 119 HA -0.02 0.13 0.51 -0.75 4.63 4.50 1gh4A1 ASP 119 HB2 -0.02 0.11 0.11 -0.04 2.71 2.87 1gh4A1 ASP 119 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 1gh4A1 MET 120 H -0.02 0.18 0.14 -0.55 8.47 8.22 1gh4A1 MET 120 HA -0.04 0.15 0.32 -0.75 4.52 4.19 1gh4A1 MET 120 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.11 1gh4A1 MET 120 HB3 -0.03 0.03 0.07 -0.04 2.03 2.05 1gh4A1 MET 120 HG2 -0.02 -0.03 0.12 -0.04 2.63 2.65 1gh4A1 MET 120 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 1gh4A1 MET 120 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.00 1gh4A1 MET 121 H -0.02 0.06 -0.37 -0.55 8.47 7.60 1gh4A1 MET 121 HA -0.02 0.08 0.34 -0.75 4.52 4.17 1gh4A1 MET 121 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 1gh4A1 MET 121 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 1gh4A1 MET 121 HG2 -0.02 -0.07 -0.09 -0.04 2.63 2.41 1gh4A1 MET 121 HG3 -0.02 0.09 -0.42 -0.04 2.56 2.17 1gh4A1 MET 121 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1gh4A1 ASN 122 H -0.03 0.40 -0.60 -0.55 8.53 7.76 1gh4A1 ASN 122 HA -0.02 0.16 0.73 -0.75 4.76 4.87 1gh4A1 ASN 122 HB2 -0.05 0.14 -0.03 -0.04 2.88 2.90 1gh4A1 ASN 122 HB3 -0.05 -0.02 0.10 -0.04 2.79 2.78 1gh4A1 ASN 122 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1gh4A1 ASN 122 HD22 -0.03 0.10 0.06 -0.04 7.74 7.82 1gh4A1 CYS 123 H -0.03 0.50 -0.25 -0.55 8.50 8.17 1gh4A1 CYS 123 HA -0.03 0.26 0.69 -0.75 4.58 4.74 1gh4A1 CYS 123 HB2 -0.05 0.06 0.12 -0.04 2.97 3.06 1gh4A1 CYS 123 HB3 -0.06 0.07 0.19 -0.04 2.97 3.13