============================================================================= 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 16 0.840 8.100 -7.027 4.170 -99.200 -91.000 PHE 27 1.000 9.936 -1.372 3.625 -99.200 -91.000 HIS 33 0.900 16.099 -6.400 -6.590 -99.200 -91.000 PHE 39 1.000 1.062 -0.942 -2.290 -99.200 -91.000 PHE 40 1.000 -4.647 -4.370 4.185 -99.200 -91.000 TYR 50 0.840 -9.524 -5.877 -3.072 -99.200 -91.000 PHE 67 1.000 -2.331 4.508 -2.408 -99.200 -91.000 HIS 70 0.900 -8.926 9.697 3.126 -99.200 -91.000 PHE 75 1.000 -19.921 10.417 -1.468 -99.200 -91.000 TRP 76 1.040 -13.213 6.839 -2.084 -99.200 -91.000 TRP6 76 1.020 -13.682 8.005 -4.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g4fA12 THR 1 HA -0.04 -0.07 0.18 -0.75 4.39 3.71 1g4fA12 THR 1 HB -0.02 0.02 -0.09 -0.04 4.32 4.18 1g4fA12 THR 1 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 1g4fA12 LYS 2 H -0.08 0.09 0.06 -0.55 8.42 7.92 1g4fA12 LYS 2 HA -0.19 0.01 0.50 -0.75 4.32 3.89 1g4fA12 LYS 2 HB2 -0.13 -0.01 0.20 -0.04 1.87 1.89 1g4fA12 LYS 2 HB3 -0.29 -0.02 0.05 -0.04 1.79 1.49 1g4fA12 LYS 2 HG2 -0.45 0.02 0.03 -0.04 1.46 1.02 1g4fA12 LYS 2 HG3 -0.21 0.00 0.06 -0.04 1.46 1.28 1g4fA12 LYS 2 HD2 -0.38 0.00 -0.01 -0.04 1.69 1.26 1g4fA12 LYS 2 HD3 -1.04 -0.01 -0.01 -0.04 1.68 0.58 1g4fA12 LYS 2 HE2 -0.15 0.01 0.01 -0.04 2.99 2.81 1g4fA12 LYS 2 HE3 -0.11 -0.00 0.01 -0.04 2.99 2.84 1g4fA12 ALA 3 H 0.04 0.16 0.35 -0.55 8.40 8.40 1g4fA12 ALA 3 HA 0.02 0.08 0.63 -0.75 4.34 4.32 1g4fA12 ALA 3 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1g4fA12 SER 4 H 0.03 0.11 0.13 -0.55 8.46 8.18 1g4fA12 SER 4 HA 0.05 -0.12 0.30 -0.75 4.49 3.96 1g4fA12 SER 4 HB2 0.02 0.04 0.08 -0.04 3.95 4.06 1g4fA12 SER 4 HB3 0.02 0.12 -0.00 -0.04 3.93 4.03 1g4fA12 CYS 5 H -0.02 0.42 0.19 -0.55 8.50 8.54 1g4fA12 CYS 5 HA -0.02 0.22 0.76 -0.75 4.58 4.78 1g4fA12 CYS 5 HB2 -0.11 -0.03 0.05 -0.04 2.97 2.84 1g4fA12 CYS 5 HB3 -0.07 -0.12 0.01 -0.04 2.97 2.75 1g4fA12 LYS 6 H -0.03 0.18 -0.03 -0.55 8.42 7.99 1g4fA12 LYS 6 HA 0.00 0.18 0.84 -0.75 4.32 4.58 1g4fA12 LYS 6 HB2 -0.01 0.09 -0.15 -0.04 1.87 1.76 1g4fA12 LYS 6 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.79 1g4fA12 LYS 6 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.18 1g4fA12 LYS 6 HG3 -0.00 0.05 -0.18 -0.04 1.46 1.29 1g4fA12 LYS 6 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1g4fA12 LYS 6 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1g4fA12 LYS 6 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1g4fA12 LYS 6 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1g4fA12 LEU 7 H 0.02 0.15 0.04 -0.55 8.37 8.03 1g4fA12 LEU 7 HA 0.01 -0.06 0.29 -0.75 4.35 3.84 1g4fA12 LEU 7 HB2 0.04 0.07 0.02 -0.04 1.64 1.73 1g4fA12 LEU 7 HB3 0.07 0.10 0.01 -0.04 1.64 1.78 1g4fA12 LEU 7 HG 0.02 -0.09 -0.00 -0.04 1.64 1.52 1g4fA12 LEU 7 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1g4fA12 LEU 7 HD23 0.05 -0.00 0.08 -0.04 0.89 0.98 1g4fA12 PRO 8 HA -0.04 0.12 0.41 -0.51 4.44 4.42 1g4fA12 PRO 8 HB2 -0.13 -0.05 -0.00 -0.04 2.28 2.05 1g4fA12 PRO 8 HB3 -0.08 0.06 0.16 -0.04 2.02 2.12 1g4fA12 PRO 8 HG2 -0.06 -0.05 0.01 -0.04 2.03 1.88 1g4fA12 PRO 8 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1g4fA12 PRO 8 HD2 0.00 -0.05 0.12 -0.04 3.68 3.71 1g4fA12 PRO 8 HD3 -0.02 0.17 -0.06 -0.04 3.65 3.70 1g4fA12 VAL 9 H -0.02 0.03 -0.63 -0.55 8.24 7.07 1g4fA12 VAL 9 HA -0.04 0.25 0.78 -0.75 4.13 4.36 1g4fA12 VAL 9 HB -0.05 -0.15 -0.08 -0.04 2.12 1.80 1g4fA12 VAL 9 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.84 1g4fA12 VAL 9 HG23 -0.37 0.07 -0.34 -0.04 0.95 0.27 1g4fA12 LYS 10 H 0.03 0.16 0.11 -0.55 8.42 8.17 1g4fA12 LYS 10 HA 0.04 0.27 0.85 -0.75 4.32 4.72 1g4fA12 LYS 10 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 1g4fA12 LYS 10 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 1g4fA12 LYS 10 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.25 1g4fA12 LYS 10 HG3 0.04 0.02 -0.12 -0.04 1.46 1.36 1g4fA12 LYS 10 HD2 0.03 0.04 -0.01 -0.04 1.69 1.70 1g4fA12 LYS 10 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1g4fA12 LYS 10 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.93 1g4fA12 LYS 10 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1g4fA12 LYS 11 H 0.08 -0.00 -0.09 -0.55 8.42 7.85 1g4fA12 LYS 11 HA 0.08 0.16 0.54 -0.75 4.32 4.35 1g4fA12 LYS 11 HB2 0.08 0.02 -0.36 -0.04 1.87 1.57 1g4fA12 LYS 11 HB3 0.14 -0.01 0.08 -0.04 1.79 1.95 1g4fA12 LYS 11 HG2 0.09 -0.04 0.08 -0.04 1.46 1.55 1g4fA12 LYS 11 HG3 0.07 0.09 0.09 -0.04 1.46 1.66 1g4fA12 LYS 11 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 1g4fA12 LYS 11 HD3 0.08 -0.00 0.01 -0.04 1.68 1.73 1g4fA12 LYS 11 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 1g4fA12 LYS 11 HE3 0.05 0.04 0.00 -0.04 2.99 3.04 1g4fA12 ALA 12 H 0.10 0.06 -0.08 -0.55 8.40 7.94 1g4fA12 ALA 12 HA 0.37 0.18 0.67 -0.75 4.34 4.80 1g4fA12 ALA 12 HB3 0.10 0.03 -0.01 -0.04 1.41 1.48 1g4fA12 THR 13 H 0.26 0.19 0.18 -0.55 8.28 8.36 1g4fA12 THR 13 HA 0.08 0.31 0.90 -0.75 4.39 4.93 1g4fA12 THR 13 HB 0.21 -0.05 0.17 -0.04 4.32 4.61 1g4fA12 THR 13 HG23 0.13 0.06 -0.14 -0.04 1.22 1.23 1g4fA12 VAL 14 H -0.01 0.44 0.33 -0.55 8.24 8.44 1g4fA12 VAL 14 HA -0.35 0.34 1.03 -0.75 4.13 4.40 1g4fA12 VAL 14 HB -0.49 -0.08 -0.13 -0.04 2.12 1.38 1g4fA12 VAL 14 HG13 -0.88 -0.04 -0.40 -0.04 0.97 -0.39 1g4fA12 VAL 14 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1g4fA12 VAL 15 H -0.32 0.33 0.23 -0.55 8.24 7.93 1g4fA12 VAL 15 HA 0.00 0.47 0.78 -0.75 4.13 4.63 1g4fA12 VAL 15 HB -0.29 -0.11 0.16 -0.04 2.12 1.84 1g4fA12 VAL 15 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.73 1g4fA12 VAL 15 HG23 -0.46 0.05 -0.26 -0.04 0.95 0.24 1g4fA12 TYR 16 H 0.14 0.66 0.16 -0.55 8.29 8.70 1g4fA12 TYR 16 HA -0.02 0.17 0.72 -0.75 4.56 4.68 1g4fA12 TYR 16 HB2 0.04 -0.02 0.07 -0.04 3.06 3.11 1g4fA12 TYR 16 HB3 0.02 0.01 0.18 -0.04 2.98 3.15 1g4fA12 TYR 16 HD2 0.16 -0.02 -0.22 -0.04 7.15 7.03 1g4fA12 TYR 16 HE2 0.17 -0.02 -0.05 -0.04 6.85 6.91 1g4fA12 GLN 17 H -0.04 0.27 0.25 -0.55 8.47 8.40 1g4fA12 GLN 17 HA 0.05 0.03 0.33 -0.75 4.36 4.02 1g4fA12 GLN 17 HB2 0.21 0.26 -0.14 -0.04 2.15 2.44 1g4fA12 GLN 17 HB3 0.11 0.01 0.18 -0.04 2.02 2.28 1g4fA12 GLN 17 HG2 0.27 -0.08 -0.08 -0.04 2.40 2.47 1g4fA12 GLN 17 HG3 0.35 0.03 -0.09 -0.04 2.39 2.64 1g4fA12 GLN 17 HE21 0.14 -0.00 0.03 -0.04 6.97 7.10 1g4fA12 GLN 17 HE22 0.05 0.01 0.03 -0.04 7.69 7.75 1g4fA12 GLY 18 H 0.04 0.07 -0.67 -0.55 8.43 7.32 1g4fA12 GLY 18 HA2 0.05 -0.03 0.15 -0.51 4.01 3.68 1g4fA12 GLY 18 HA3 0.05 0.19 0.65 -0.51 4.01 4.39 1g4fA12 GLU 19 H 0.09 0.17 -0.51 -0.55 8.60 7.82 1g4fA12 GLU 19 HA 0.06 0.17 0.82 -0.75 4.29 4.59 1g4fA12 GLU 19 HB2 0.10 0.26 0.18 -0.04 2.09 2.59 1g4fA12 GLU 19 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 1g4fA12 GLU 19 HG2 0.03 0.06 -0.17 -0.04 2.34 2.22 1g4fA12 GLU 19 HG3 0.04 0.07 -0.11 -0.04 2.34 2.30 1g4fA12 ARG 20 H 0.07 0.20 0.12 -0.55 8.46 8.30 1g4fA12 ARG 20 HA 0.14 0.29 0.77 -0.75 4.34 4.78 1g4fA12 ARG 20 HB2 0.08 -0.01 0.19 -0.04 1.90 2.11 1g4fA12 ARG 20 HB3 0.13 0.02 0.00 -0.04 1.80 1.91 1g4fA12 ARG 20 HG2 0.38 -0.01 -0.19 -0.04 1.67 1.81 1g4fA12 ARG 20 HG3 0.16 0.02 -0.08 -0.04 1.67 1.73 1g4fA12 ARG 20 HD2 0.03 0.06 -0.03 -0.04 3.22 3.24 1g4fA12 ARG 20 HD3 0.08 0.01 -0.06 -0.04 3.22 3.21 1g4fA12 VAL 21 H 0.07 0.52 0.35 -0.55 8.24 8.64 1g4fA12 VAL 21 HA 0.03 0.15 0.66 -0.75 4.13 4.21 1g4fA12 VAL 21 HB -0.03 -0.05 0.04 -0.04 2.12 2.03 1g4fA12 VAL 21 HG13 -0.01 0.03 -0.32 -0.04 0.97 0.63 1g4fA12 VAL 21 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1g4fA12 LYS 22 H 0.01 0.17 0.14 -0.55 8.42 8.19 1g4fA12 LYS 22 HA 0.07 0.35 0.77 -0.75 4.32 4.75 1g4fA12 LYS 22 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1g4fA12 LYS 22 HB3 0.03 -0.10 0.03 -0.04 1.79 1.72 1g4fA12 LYS 22 HG2 0.06 0.11 -0.11 -0.04 1.46 1.48 1g4fA12 LYS 22 HG3 0.08 -0.20 -0.21 -0.04 1.46 1.08 1g4fA12 LYS 22 HD2 0.11 0.05 -0.96 -0.04 1.69 0.85 1g4fA12 LYS 22 HD3 0.09 0.02 -0.51 -0.04 1.68 1.24 1g4fA12 LYS 22 HE2 0.06 0.00 -0.15 -0.04 2.99 2.86 1g4fA12 LYS 22 HE3 0.06 0.02 -0.09 -0.04 2.99 2.94 1g4fA12 ILE 23 H 0.09 0.79 0.29 -0.55 8.25 8.87 1g4fA12 ILE 23 HA 0.31 0.05 0.32 -0.75 4.18 4.10 1g4fA12 ILE 23 HB 0.13 0.04 0.02 -0.04 1.89 2.04 1g4fA12 ILE 23 HG12 0.19 0.07 -0.22 -0.04 1.49 1.48 1g4fA12 ILE 23 HG13 0.32 0.01 -0.09 -0.04 1.21 1.41 1g4fA12 ILE 23 HG23 0.09 0.04 -0.04 -0.04 0.93 0.98 1g4fA12 ILE 23 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1g4fA12 GLN 24 H 0.08 0.01 -0.31 -0.55 8.47 7.70 1g4fA12 GLN 24 HA 0.07 0.18 0.27 -0.75 4.36 4.12 1g4fA12 GLN 24 HB2 0.04 0.12 0.07 -0.04 2.15 2.34 1g4fA12 GLN 24 HB3 0.06 -0.30 -0.36 -0.04 2.02 1.38 1g4fA12 GLN 24 HG2 0.06 -0.20 -0.26 -0.04 2.40 1.96 1g4fA12 GLN 24 HG3 0.04 -0.12 -0.26 -0.04 2.39 2.01 1g4fA12 GLN 24 HE21 0.04 -0.13 -0.02 -0.04 6.97 6.82 1g4fA12 GLN 24 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1g4fA12 GLU 25 H 0.03 0.08 -0.82 -0.55 8.60 7.34 1g4fA12 GLU 25 HA 0.00 0.24 0.83 -0.75 4.29 4.61 1g4fA12 GLU 25 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.11 1g4fA12 GLU 25 HB3 -0.03 0.04 0.00 -0.04 1.99 1.97 1g4fA12 GLU 25 HG2 0.01 0.08 -0.34 -0.04 2.34 2.06 1g4fA12 GLU 25 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1g4fA12 LYS 26 H -0.08 0.30 0.14 -0.55 8.42 8.22 1g4fA12 LYS 26 HA -0.23 0.05 0.35 -0.75 4.32 3.73 1g4fA12 LYS 26 HB2 -0.22 -0.03 0.10 -0.04 1.87 1.68 1g4fA12 LYS 26 HB3 -0.41 -0.02 -0.01 -0.04 1.79 1.31 1g4fA12 LYS 26 HG2 -1.31 -0.01 -0.16 -0.04 1.46 -0.06 1g4fA12 LYS 26 HG3 -0.53 0.03 0.06 -0.04 1.46 0.98 1g4fA12 LYS 26 HD2 -0.24 0.01 -0.01 -0.04 1.69 1.41 1g4fA12 LYS 26 HD3 -0.24 -0.04 -0.08 -0.04 1.68 1.27 1g4fA12 LYS 26 HE2 -0.51 0.00 -0.05 -0.04 2.99 2.40 1g4fA12 LYS 26 HE3 -0.28 0.02 -0.03 -0.04 2.99 2.66 1g4fA12 PHE 27 H -0.00 0.19 -0.55 -0.55 8.34 7.43 1g4fA12 PHE 27 HA 0.00 0.21 0.71 -0.75 4.62 4.79 1g4fA12 PHE 27 HB2 0.02 0.09 -0.01 -0.04 3.15 3.21 1g4fA12 PHE 27 HB3 0.02 -0.07 -0.31 -0.04 3.06 2.65 1g4fA12 PHE 27 HD2 0.02 0.07 -0.05 -0.04 7.28 7.27 1g4fA12 PHE 27 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.34 1g4fA12 PHE 27 HZ 0.16 0.01 -0.09 -0.04 7.32 7.37 1g4fA12 LYS 28 H 0.02 0.63 -0.41 -0.55 8.42 8.10 1g4fA12 LYS 28 HA 0.05 0.14 0.32 -0.75 4.32 4.08 1g4fA12 LYS 28 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1g4fA12 LYS 28 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 1g4fA12 LYS 28 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 1g4fA12 LYS 28 HG3 0.02 0.23 0.25 -0.04 1.46 1.92 1g4fA12 LYS 28 HD2 0.00 -0.05 0.17 -0.04 1.69 1.78 1g4fA12 LYS 28 HD3 -0.01 0.18 0.16 -0.04 1.68 1.97 1g4fA12 LYS 28 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1g4fA12 LYS 28 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1g4fA12 ASN 29 H 0.08 0.06 -0.61 -0.55 8.53 7.52 1g4fA12 ASN 29 HA 0.04 0.12 0.74 -0.75 4.76 4.91 1g4fA12 ASN 29 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 1g4fA12 ASN 29 HB3 0.05 -0.02 0.19 -0.04 2.79 2.96 1g4fA12 ASN 29 HD21 0.03 -0.10 -0.22 -0.04 7.03 6.69 1g4fA12 ASN 29 HD22 0.02 -0.00 -0.10 -0.04 7.74 7.62 1g4fA12 GLY 30 H 0.08 0.33 -0.36 -0.55 8.43 7.93 1g4fA12 GLY 30 HA2 0.03 -0.37 0.23 -0.51 4.01 3.39 1g4fA12 GLY 30 HA3 0.02 0.42 0.37 -0.51 4.01 4.31 1g4fA12 MET 31 H -0.10 -0.04 -0.06 -0.55 8.47 7.73 1g4fA12 MET 31 HA -0.38 0.18 0.69 -0.75 4.52 4.26 1g4fA12 MET 31 HB2 -0.30 -0.02 -0.05 -0.04 2.15 1.75 1g4fA12 MET 31 HB3 -0.79 0.02 -0.02 -0.04 2.03 1.20 1g4fA12 MET 31 HG2 -1.10 0.06 -0.19 -0.04 2.63 1.36 1g4fA12 MET 31 HG3 -0.23 -0.12 -0.17 -0.04 2.56 2.00 1g4fA12 MET 31 HE3 -0.46 0.02 -0.21 -0.04 2.10 1.40 1g4fA12 LEU 32 H -0.07 0.10 0.09 -0.55 8.37 7.94 1g4fA12 LEU 32 HA 0.04 0.06 0.42 -0.75 4.35 4.12 1g4fA12 LEU 32 HB2 0.09 -0.05 0.07 -0.04 1.64 1.72 1g4fA12 LEU 32 HB3 0.08 0.10 0.02 -0.04 1.64 1.79 1g4fA12 LEU 32 HG 0.11 0.01 -0.00 -0.04 1.64 1.72 1g4fA12 LEU 32 HD13 0.12 0.01 0.01 -0.04 0.93 1.02 1g4fA12 LEU 32 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1g4fA12 HIS 33 H 0.13 0.11 -0.01 -0.55 8.41 8.10 1g4fA12 HIS 33 HA -0.03 0.06 0.10 -0.75 4.63 4.02 1g4fA12 HIS 33 HB2 -0.01 0.18 -0.26 -0.04 3.26 3.13 1g4fA12 HIS 33 HB3 -0.00 -0.02 -0.03 -0.04 3.20 3.11 1g4fA12 HIS 33 HD2 -0.01 0.01 -0.37 -0.04 6.97 6.56 1g4fA12 HIS 33 HE1 -0.01 -0.05 0.15 -0.04 7.75 7.80 1g4fA12 GLY 34 H -0.59 0.74 0.20 -0.55 8.43 8.24 1g4fA12 GLY 34 HA2 -0.14 0.03 0.39 -0.51 4.01 3.78 1g4fA12 GLY 34 HA3 0.05 0.04 0.46 -0.51 4.01 4.06 1g4fA12 ASP 35 H -0.10 0.21 -0.46 -0.55 8.40 7.50 1g4fA12 ASP 35 HA 0.01 0.04 0.38 -0.75 4.63 4.31 1g4fA12 ASP 35 HB2 -0.14 0.31 0.05 -0.04 2.71 2.89 1g4fA12 ASP 35 HB3 -0.18 -0.08 -0.15 -0.04 2.70 2.25 1g4fA12 LYS 36 H -0.27 0.14 0.19 -0.55 8.42 7.93 1g4fA12 LYS 36 HA -0.17 0.47 1.11 -0.75 4.32 4.97 1g4fA12 LYS 36 HB2 -0.21 -0.04 0.23 -0.04 1.87 1.80 1g4fA12 LYS 36 HB3 -0.18 -0.07 0.06 -0.04 1.79 1.56 1g4fA12 LYS 36 HG2 -0.10 0.09 -0.06 -0.04 1.46 1.35 1g4fA12 LYS 36 HG3 -0.08 0.08 -0.03 -0.04 1.46 1.39 1g4fA12 LYS 36 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 1g4fA12 LYS 36 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.53 1g4fA12 LYS 36 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1g4fA12 LYS 36 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1g4fA12 VAL 37 H -0.18 0.49 0.15 -0.55 8.24 8.16 1g4fA12 VAL 37 HA -0.32 0.16 0.72 -0.75 4.13 3.94 1g4fA12 VAL 37 HB -0.23 -0.04 -0.14 -0.04 2.12 1.67 1g4fA12 VAL 37 HG13 -0.24 0.10 -0.56 -0.04 0.97 0.22 1g4fA12 VAL 37 HG23 -0.25 0.01 -0.21 -0.04 0.95 0.46 1g4fA12 SER 38 H -0.25 0.22 0.11 -0.55 8.46 8.00 1g4fA12 SER 38 HA -0.07 0.31 0.37 -0.75 4.49 4.35 1g4fA12 SER 38 HB2 -0.30 0.02 -0.05 -0.04 3.95 3.58 1g4fA12 SER 38 HB3 -0.11 -0.05 -0.21 -0.04 3.93 3.52 1g4fA12 PHE 39 H 0.18 0.32 0.10 -0.55 8.34 8.39 1g4fA12 PHE 39 HA -0.06 0.22 0.80 -0.75 4.62 4.84 1g4fA12 PHE 39 HB2 0.02 0.00 0.16 -0.04 3.15 3.29 1g4fA12 PHE 39 HB3 0.12 0.06 -0.01 -0.04 3.06 3.18 1g4fA12 PHE 39 HD2 0.07 0.12 0.00 -0.04 7.28 7.43 1g4fA12 PHE 39 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.11 1g4fA12 PHE 39 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.03 1g4fA12 PHE 40 H 0.19 0.24 0.22 -0.55 8.34 8.43 1g4fA12 PHE 40 HA -0.05 0.41 0.75 -0.75 4.62 4.98 1g4fA12 PHE 40 HB2 0.01 -0.07 0.14 -0.04 3.15 3.19 1g4fA12 PHE 40 HB3 -0.05 0.01 -0.56 -0.04 3.06 2.42 1g4fA12 PHE 40 HD2 -0.03 0.08 -0.06 -0.04 7.28 7.23 1g4fA12 PHE 40 HE2 0.00 -0.04 -0.19 -0.04 7.38 7.11 1g4fA12 PHE 40 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.12 1g4fA12 CYS 41 H -0.23 0.45 0.27 -0.55 8.50 8.44 1g4fA12 CYS 41 HA -0.12 0.17 0.79 -0.75 4.58 4.67 1g4fA12 CYS 41 HB2 -0.21 -0.02 -0.32 -0.04 2.97 2.37 1g4fA12 CYS 41 HB3 -1.07 -0.00 -0.14 -0.04 2.97 1.71 1g4fA12 LYS 42 H -0.07 0.21 0.16 -0.55 8.42 8.17 1g4fA12 LYS 42 HA -0.02 0.24 0.93 -0.75 4.32 4.72 1g4fA12 LYS 42 HB2 0.03 0.06 -0.11 -0.04 1.87 1.81 1g4fA12 LYS 42 HB3 0.00 0.03 -0.12 -0.04 1.79 1.66 1g4fA12 LYS 42 HG2 0.08 -0.06 0.20 -0.04 1.46 1.64 1g4fA12 LYS 42 HG3 0.08 0.04 -0.04 -0.04 1.46 1.49 1g4fA12 LYS 42 HD2 0.01 -0.16 0.08 -0.04 1.69 1.58 1g4fA12 LYS 42 HD3 0.16 0.07 0.05 -0.04 1.68 1.92 1g4fA12 LYS 42 HE2 0.10 0.10 -0.04 -0.04 2.99 3.11 1g4fA12 LYS 42 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.83 1g4fA12 ASN 43 H 0.20 1.12 0.34 -0.55 8.53 9.65 1g4fA12 ASN 43 HA 0.23 0.13 0.90 -0.75 4.76 5.27 1g4fA12 ASN 43 HB2 0.36 0.10 -0.06 -0.04 2.88 3.23 1g4fA12 ASN 43 HB3 0.13 -0.22 0.19 -0.04 2.79 2.86 1g4fA12 ASN 43 HD21 -0.38 0.07 -0.06 -0.04 7.03 6.62 1g4fA12 ASN 43 HD22 -0.14 0.03 -0.00 -0.04 7.74 7.59 1g4fA12 LYS 44 H 0.07 0.24 0.16 -0.55 8.42 8.34 1g4fA12 LYS 44 HA 0.00 0.17 0.49 -0.75 4.32 4.23 1g4fA12 LYS 44 HB2 0.01 0.04 0.10 -0.04 1.87 1.99 1g4fA12 LYS 44 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1g4fA12 LYS 44 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 1g4fA12 LYS 44 HG3 -0.04 0.03 0.05 -0.04 1.46 1.45 1g4fA12 LYS 44 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1g4fA12 LYS 44 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1g4fA12 LYS 44 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1g4fA12 LYS 44 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1g4fA12 GLU 45 H 0.02 0.01 -0.11 -0.55 8.60 7.97 1g4fA12 GLU 45 HA -0.00 0.14 0.46 -0.75 4.29 4.14 1g4fA12 GLU 45 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 1g4fA12 GLU 45 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1g4fA12 GLU 45 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 1g4fA12 GLU 45 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1g4fA12 LYS 46 H 0.02 -0.05 -0.20 -0.55 8.42 7.63 1g4fA12 LYS 46 HA 0.01 0.24 0.78 -0.75 4.32 4.59 1g4fA12 LYS 46 HB2 0.03 -0.08 0.02 -0.04 1.87 1.80 1g4fA12 LYS 46 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1g4fA12 LYS 46 HG2 -0.00 0.07 -0.07 -0.04 1.46 1.42 1g4fA12 LYS 46 HG3 -0.01 -0.14 -0.36 -0.04 1.46 0.91 1g4fA12 LYS 46 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1g4fA12 LYS 46 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1g4fA12 LYS 46 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1g4fA12 LYS 46 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1g4fA12 LYS 47 H 0.03 0.05 -0.26 -0.55 8.42 7.69 1g4fA12 LYS 47 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1g4fA12 LYS 47 HB2 0.00 0.23 0.17 -0.04 1.87 2.24 1g4fA12 LYS 47 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1g4fA12 LYS 47 HG2 -0.00 0.08 -0.29 -0.04 1.46 1.21 1g4fA12 LYS 47 HG3 -0.00 0.04 -0.54 -0.04 1.46 0.92 1g4fA12 LYS 47 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1g4fA12 LYS 47 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1g4fA12 LYS 47 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1g4fA12 LYS 47 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.90 1g4fA12 CYS 48 H 0.08 -0.02 -0.09 -0.55 8.50 7.92 1g4fA12 CYS 48 HA 0.04 0.28 0.87 -0.75 4.58 5.02 1g4fA12 CYS 48 HB2 0.11 -0.08 -0.01 -0.04 2.97 2.95 1g4fA12 CYS 48 HB3 0.06 0.12 0.03 -0.04 2.97 3.14 1g4fA12 SER 49 H 0.07 0.53 0.19 -0.55 8.46 8.70 1g4fA12 SER 49 HA -0.01 0.15 1.08 -0.75 4.49 4.95 1g4fA12 SER 49 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 1g4fA12 SER 49 HB3 -0.05 -0.05 -0.03 -0.04 3.93 3.76 1g4fA12 TYR 50 H -0.48 0.36 0.24 -0.55 8.29 7.86 1g4fA12 TYR 50 HA 0.15 0.14 0.60 -0.75 4.56 4.69 1g4fA12 TYR 50 HB2 0.06 -0.04 0.12 -0.04 3.06 3.16 1g4fA12 TYR 50 HB3 0.07 0.08 -0.13 -0.04 2.98 2.96 1g4fA12 TYR 50 HD2 0.06 0.05 -0.46 -0.04 7.15 6.76 1g4fA12 TYR 50 HE2 0.05 -0.01 -0.53 -0.04 6.85 6.32 1g4fA12 THR 51 H 0.23 0.18 0.16 -0.55 8.28 8.30 1g4fA12 THR 51 HA -0.15 0.47 0.92 -0.75 4.39 4.87 1g4fA12 THR 51 HB -0.18 -0.11 -0.11 -0.04 4.32 3.88 1g4fA12 THR 51 HG23 -0.45 0.02 -0.34 -0.04 1.22 0.41 1g4fA12 GLU 52 H 0.03 0.42 0.20 -0.55 8.60 8.70 1g4fA12 GLU 52 HA 0.11 0.20 0.92 -0.75 4.29 4.77 1g4fA12 GLU 52 HB2 0.18 0.03 0.18 -0.04 2.09 2.44 1g4fA12 GLU 52 HB3 0.13 0.05 0.24 -0.04 1.99 2.37 1g4fA12 GLU 52 HG2 0.25 0.04 -0.22 -0.04 2.34 2.36 1g4fA12 GLU 52 HG3 0.15 -0.08 -0.04 -0.04 2.34 2.33 1g4fA12 ASP 53 H 0.02 0.19 -0.05 -0.55 8.40 8.01 1g4fA12 ASP 53 HA -0.05 -0.08 0.16 -0.75 4.63 3.91 1g4fA12 ASP 53 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1g4fA12 ASP 53 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.66 1g4fA12 ALA 54 H -0.04 0.09 0.17 -0.55 8.40 8.08 1g4fA12 ALA 54 HA 0.03 0.16 0.85 -0.75 4.34 4.62 1g4fA12 ALA 54 HB3 0.21 0.01 0.09 -0.04 1.41 1.68 1g4fA12 GLN 55 H -0.03 0.23 0.23 -0.55 8.47 8.35 1g4fA12 GLN 55 HA -0.10 0.45 1.00 -0.75 4.36 4.95 1g4fA12 GLN 55 HB2 -0.06 -0.05 -0.25 -0.04 2.15 1.75 1g4fA12 GLN 55 HB3 -0.07 -0.03 -0.03 -0.04 2.02 1.84 1g4fA12 GLN 55 HG2 -0.11 0.01 -0.07 -0.04 2.40 2.19 1g4fA12 GLN 55 HG3 -0.07 -0.01 -0.08 -0.04 2.39 2.18 1g4fA12 GLN 55 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 1g4fA12 GLN 55 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.52 1g4fA12 CYS 56 H -0.15 0.41 0.16 -0.55 8.50 8.37 1g4fA12 CYS 56 HA -0.13 0.12 0.84 -0.75 4.58 4.66 1g4fA12 CYS 56 HB2 -0.17 -0.07 -0.06 -0.04 2.97 2.62 1g4fA12 CYS 56 HB3 -0.16 -0.17 0.18 -0.04 2.97 2.77 1g4fA12 ILE 57 H -0.14 0.53 0.29 -0.55 8.25 8.38 1g4fA12 ILE 57 HA -0.89 0.01 0.87 -0.75 4.18 3.42 1g4fA12 ILE 57 HB -0.10 0.21 0.03 -0.04 1.89 2.00 1g4fA12 ILE 57 HG12 -0.17 -0.03 0.03 -0.04 1.49 1.28 1g4fA12 ILE 57 HG13 -0.25 0.11 -0.65 -0.04 1.21 0.37 1g4fA12 ILE 57 HG23 0.04 0.00 0.02 -0.04 0.93 0.95 1g4fA12 ILE 57 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.66 1g4fA12 ASP 58 H 0.29 0.07 0.19 -0.55 8.40 8.40 1g4fA12 ASP 58 HA 0.18 -0.02 0.58 -0.75 4.63 4.62 1g4fA12 ASP 58 HB2 0.14 -0.05 0.25 -0.04 2.71 3.01 1g4fA12 ASP 58 HB3 0.06 0.00 0.22 -0.04 2.70 2.95 1g4fA12 GLY 59 H 0.06 0.69 0.25 -0.55 8.43 8.88 1g4fA12 GLY 59 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 1g4fA12 GLY 59 HA3 0.01 -0.11 0.35 -0.51 4.01 3.75 1g4fA12 THR 60 H -0.01 0.74 -0.73 -0.55 8.28 7.73 1g4fA12 THR 60 HA -0.02 0.11 0.88 -0.75 4.39 4.60 1g4fA12 THR 60 HB -0.02 -0.12 -0.11 -0.04 4.32 4.02 1g4fA12 THR 60 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.07 1g4fA12 ILE 61 H -0.04 0.27 0.16 -0.55 8.25 8.09 1g4fA12 ILE 61 HA -0.06 0.18 0.83 -0.75 4.18 4.37 1g4fA12 ILE 61 HB -0.07 -0.02 -0.07 -0.04 1.89 1.69 1g4fA12 ILE 61 HG12 -0.03 -0.07 -0.26 -0.04 1.49 1.09 1g4fA12 ILE 61 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.00 1g4fA12 ILE 61 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1g4fA12 ILE 61 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.53 1g4fA12 GLU 62 H -0.05 0.26 0.15 -0.55 8.60 8.41 1g4fA12 GLU 62 HA -0.06 0.15 0.89 -0.75 4.29 4.51 1g4fA12 GLU 62 HB2 -0.05 0.04 0.04 -0.04 2.09 2.08 1g4fA12 GLU 62 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1g4fA12 GLU 62 HG2 -0.04 0.01 0.11 -0.04 2.34 2.39 1g4fA12 GLU 62 HG3 -0.04 -0.03 0.31 -0.04 2.34 2.54 1g4fA12 VAL 63 H -0.12 0.18 0.11 -0.55 8.24 7.86 1g4fA12 VAL 63 HA -0.27 0.10 0.53 -0.75 4.13 3.74 1g4fA12 VAL 63 HB -0.24 0.00 0.07 -0.04 2.12 1.91 1g4fA12 VAL 63 HG13 -0.82 0.03 -0.12 -0.04 0.97 0.02 1g4fA12 VAL 63 HG23 -0.16 -0.01 -0.08 -0.04 0.95 0.66 1g4fA12 PRO 64 HA -0.08 0.08 0.44 -0.51 4.44 4.37 1g4fA12 PRO 64 HB2 -0.05 -0.14 0.07 -0.04 2.28 2.12 1g4fA12 PRO 64 HB3 -0.00 0.10 0.16 -0.04 2.02 2.24 1g4fA12 PRO 64 HG2 -0.33 -0.09 0.14 -0.04 2.03 1.71 1g4fA12 PRO 64 HG3 0.13 0.37 0.17 -0.04 2.03 2.65 1g4fA12 PRO 64 HD2 -1.55 0.02 0.19 -0.04 3.68 2.30 1g4fA12 PRO 64 HD3 -0.22 0.26 0.28 -0.04 3.65 3.93 1g4fA12 LYS 65 H -0.03 0.18 0.21 -0.55 8.42 8.22 1g4fA12 LYS 65 HA -0.02 0.10 0.37 -0.75 4.32 4.03 1g4fA12 LYS 65 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 1g4fA12 LYS 65 HB3 0.01 -0.02 0.04 -0.04 1.79 1.79 1g4fA12 LYS 65 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1g4fA12 LYS 65 HG3 0.01 0.02 0.10 -0.04 1.46 1.54 1g4fA12 LYS 65 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1g4fA12 LYS 65 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1g4fA12 LYS 65 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1g4fA12 LYS 65 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1g4fA12 CYS 66 H 0.02 -0.06 -0.52 -0.55 8.50 7.40 1g4fA12 CYS 66 HA 0.08 0.05 0.35 -0.75 4.58 4.31 1g4fA12 CYS 66 HB2 0.11 -0.06 0.03 -0.04 2.97 3.01 1g4fA12 CYS 66 HB3 0.09 0.00 -0.14 -0.04 2.97 2.89 1g4fA12 PHE 67 H 0.09 0.23 -0.43 -0.55 8.34 7.68 1g4fA12 PHE 67 HA -0.01 -0.02 0.27 -0.75 4.62 4.11 1g4fA12 PHE 67 HB2 -0.26 0.01 0.06 -0.04 3.15 2.92 1g4fA12 PHE 67 HB3 -0.14 0.07 -0.07 -0.04 3.06 2.89 1g4fA12 PHE 67 HD2 0.04 0.03 -0.10 -0.04 7.28 7.22 1g4fA12 PHE 67 HE2 0.05 -0.05 -0.03 -0.04 7.38 7.31 1g4fA12 PHE 67 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.16 1g4fA12 LYS 68 H -1.50 0.05 0.06 -0.55 8.42 6.47 1g4fA12 LYS 68 HA -0.29 0.07 0.63 -0.75 4.32 3.98 1g4fA12 LYS 68 HB2 -0.16 0.18 -0.28 -0.04 1.87 1.57 1g4fA12 LYS 68 HB3 -0.32 -0.08 0.22 -0.04 1.79 1.57 1g4fA12 LYS 68 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.32 1g4fA12 LYS 68 HG3 -0.42 -0.01 0.02 -0.04 1.46 1.01 1g4fA12 LYS 68 HD2 -0.06 -0.10 0.07 -0.04 1.69 1.56 1g4fA12 LYS 68 HD3 -0.05 0.45 0.20 -0.04 1.68 2.24 1g4fA12 LYS 68 HE2 0.27 -0.07 0.04 -0.04 2.99 3.19 1g4fA12 LYS 68 HE3 0.27 -0.08 0.04 -0.04 2.99 3.18 1g4fA12 GLU 69 H -0.23 0.11 0.03 -0.55 8.60 7.96 1g4fA12 GLU 69 HA -0.22 0.02 0.34 -0.75 4.29 3.68 1g4fA12 GLU 69 HB2 0.05 0.00 0.11 -0.04 2.09 2.21 1g4fA12 GLU 69 HB3 -0.05 0.08 0.01 -0.04 1.99 1.99 1g4fA12 GLU 69 HG2 0.08 -0.02 0.12 -0.04 2.34 2.48 1g4fA12 GLU 69 HG3 0.30 -0.05 0.04 -0.04 2.34 2.60 1g4fA12 HIS 70 H 0.00 0.11 0.12 -0.55 8.41 8.11 1g4fA12 HIS 70 HA -0.24 0.16 0.88 -0.75 4.63 4.68 1g4fA12 HIS 70 HB2 -0.06 -0.10 0.10 -0.04 3.26 3.16 1g4fA12 HIS 70 HB3 -0.05 0.09 0.06 -0.04 3.20 3.25 1g4fA12 HIS 70 HD2 -0.06 -0.00 0.06 -0.04 6.97 6.92 1g4fA12 HIS 70 HE1 0.00 -0.08 -0.03 -0.04 7.75 7.60 1g4fA12 SER 71 H -0.12 0.13 0.05 -0.55 8.46 7.98 1g4fA12 SER 71 HA -0.07 0.08 0.46 -0.75 4.49 4.21 1g4fA12 SER 71 HB2 -0.12 0.05 0.04 -0.04 3.95 3.88 1g4fA12 SER 71 HB3 -0.01 -0.15 0.09 -0.04 3.93 3.82 1g4fA12 SER 72 H -0.00 0.03 0.15 -0.55 8.46 8.10 1g4fA12 SER 72 HA -0.01 0.16 0.56 -0.75 4.49 4.45 1g4fA12 SER 72 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 1g4fA12 SER 72 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1g4fA12 LEU 73 H 0.05 -0.06 0.05 -0.55 8.37 7.86 1g4fA12 LEU 73 HA 0.06 0.04 0.32 -0.75 4.35 4.02 1g4fA12 LEU 73 HB2 0.15 -0.04 0.04 -0.04 1.64 1.75 1g4fA12 LEU 73 HB3 0.13 0.00 0.01 -0.04 1.64 1.74 1g4fA12 LEU 73 HG 0.04 -0.04 0.09 -0.04 1.64 1.69 1g4fA12 LEU 73 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1g4fA12 LEU 73 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1g4fA12 ALA 74 H 0.11 0.09 0.10 -0.55 8.40 8.15 1g4fA12 ALA 74 HA 0.10 0.22 0.58 -0.75 4.34 4.49 1g4fA12 ALA 74 HB3 0.09 -0.00 0.15 -0.04 1.41 1.61 1g4fA12 PHE 75 H 0.36 0.11 -0.88 -0.55 8.34 7.37 1g4fA12 PHE 75 HA 0.09 0.22 0.64 -0.75 4.62 4.81 1g4fA12 PHE 75 HB2 0.17 -0.10 -0.07 -0.04 3.15 3.11 1g4fA12 PHE 75 HB3 0.32 0.02 -0.01 -0.04 3.06 3.36 1g4fA12 PHE 75 HD2 -0.07 0.01 -0.08 -0.04 7.28 7.10 1g4fA12 PHE 75 HE2 -0.08 0.01 -0.01 -0.04 7.38 7.27 1g4fA12 PHE 75 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 1g4fA12 TRP 76 H -0.21 0.09 0.04 -0.55 7.97 7.35 1g4fA12 TRP 76 HA -0.05 0.01 0.37 -0.75 4.62 4.20 1g4fA12 TRP 76 HB2 0.12 -0.08 -0.72 -0.04 3.23 2.52 1g4fA12 TRP 76 HB3 0.05 0.02 0.12 -0.04 3.23 3.38 1g4fA12 TRP 76 HD1 -0.07 0.12 -0.05 -0.04 7.22 7.18 1g4fA12 TRP 76 HE1 -0.04 0.00 0.01 -0.04 10.20 10.13 1g4fA12 TRP 76 HE3 0.19 -0.09 -0.13 -0.04 7.59 7.52 1g4fA12 TRP 76 HZ2 0.02 0.02 0.00 -0.04 7.44 7.44 1g4fA12 TRP 76 HZ3 0.09 -0.03 -0.03 -0.04 7.13 7.11 1g4fA12 TRP 76 HH2 0.04 -0.00 -0.01 -0.04 7.19 7.18 1g4fA12 LYS 77 H 0.40 0.29 0.30 -0.55 8.42 8.86 1g4fA12 LYS 77 HA 0.23 -0.08 0.31 -0.75 4.32 4.03 1g4fA12 LYS 77 HB2 0.04 -0.02 -0.62 -0.04 1.87 1.23 1g4fA12 LYS 77 HB3 0.01 0.15 -0.03 -0.04 1.79 1.88 1g4fA12 LYS 77 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 1g4fA12 LYS 77 HG3 0.07 -0.04 0.03 -0.04 1.46 1.47 1g4fA12 LYS 77 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1g4fA12 LYS 77 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1g4fA12 LYS 77 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1g4fA12 LYS 77 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1g4fA12 THR 78 H 0.12 0.03 0.05 -0.55 8.28 7.93 1g4fA12 THR 78 HA 0.03 -0.06 0.36 -0.75 4.39 3.97 1g4fA12 THR 78 HB 0.01 0.20 0.09 -0.04 4.32 4.57 1g4fA12 THR 78 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1g4fA12 ASP 79 H -0.01 0.03 0.02 -0.55 8.40 7.89 1g4fA12 ASP 79 HA -0.11 0.18 0.40 -0.75 4.63 4.35 1g4fA12 ASP 79 HB2 -0.23 0.03 0.03 -0.04 2.71 2.51 1g4fA12 ASP 79 HB3 -0.07 -0.07 0.01 -0.04 2.70 2.53 1g4fA12 ALA 80 H -0.07 0.21 0.07 -0.55 8.40 8.06 1g4fA12 ALA 80 HA -0.06 0.11 0.08 -0.75 4.34 3.71 1g4fA12 ALA 80 HB3 -0.03 0.00 -0.31 -0.04 1.41 1.04 1g4fA12 SER 81 H 0.01 0.07 -0.28 -0.55 8.46 7.71 1g4fA12 SER 81 HA -0.15 0.03 0.31 -0.75 4.49 3.93 1g4fA12 SER 81 HB2 0.15 0.00 0.09 -0.04 3.95 4.15 1g4fA12 SER 81 HB3 0.10 -0.06 0.12 -0.04 3.93 4.05 1g4fA12 ASP 82 H -0.10 0.63 -0.83 -0.55 8.40 7.56 1g4fA12 ASP 82 HA -0.13 0.11 0.71 -0.75 4.63 4.57 1g4fA12 ASP 82 HB2 -0.04 0.07 0.03 -0.04 2.71 2.72 1g4fA12 ASP 82 HB3 -0.04 -0.04 0.15 -0.04 2.70 2.73 1g4fA12 VAL 83 H -0.25 0.56 -0.27 -0.55 8.24 7.73 1g4fA12 VAL 83 HA -0.08 0.12 0.85 -0.75 4.13 4.26 1g4fA12 VAL 83 HB -0.10 -0.01 -0.04 -0.04 2.12 1.93 1g4fA12 VAL 83 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1g4fA12 VAL 83 HG23 -0.06 0.01 -0.39 -0.04 0.95 0.47 1g4fA12 LYS 84 H -0.05 0.11 0.12 -0.55 8.42 8.04 1g4fA12 LYS 84 HA -0.07 0.15 0.62 -0.75 4.32 4.26 1g4fA12 LYS 84 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.89 1g4fA12 LYS 84 HB3 -0.01 0.08 0.03 -0.04 1.79 1.85 1g4fA12 LYS 84 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.39 1g4fA12 LYS 84 HG3 -0.06 0.03 -0.16 -0.04 1.46 1.22 1g4fA12 LYS 84 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 1g4fA12 LYS 84 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1g4fA12 LYS 84 HE2 -0.07 -0.01 -0.22 -0.04 2.99 2.65 1g4fA12 LYS 84 HE3 -0.04 0.03 0.04 -0.04 2.99 2.97 1g4fA12 PRO 85 HA 0.12 0.34 0.41 -0.51 4.44 4.80 1g4fA12 PRO 85 HB2 0.08 0.08 -0.00 -0.04 2.28 2.40 1g4fA12 PRO 85 HB3 0.14 -0.03 0.08 -0.04 2.02 2.17 1g4fA12 PRO 85 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1g4fA12 PRO 85 HG3 0.12 0.01 0.05 -0.04 2.03 2.17 1g4fA12 PRO 85 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1g4fA12 PRO 85 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1g4fA12 CYS 86 H 0.12 0.30 0.18 -0.55 8.50 8.55 1g4fA12 CYS 86 HA 0.04 0.12 0.15 -0.75 4.58 4.14 1g4fA12 CYS 86 HB2 0.09 -0.01 0.07 -0.04 2.97 3.07 1g4fA12 CYS 86 HB3 0.05 -0.00 0.04 -0.04 2.97 3.01