============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 13 1.000 15.214 4.890 8.324 -99.200 -91.000 HIS 15 0.900 20.182 5.545 7.707 -99.200 -91.000 HIS 18 0.900 14.692 1.542 11.062 -99.200 -91.000 HIS 29 0.900 19.565 3.038 1.364 -99.200 -91.000 TRP 44 1.040 10.500 2.529 -1.394 -99.200 -91.000 TRP6 44 1.020 11.377 2.048 0.752 -99.200 -91.000 HIS 46 0.900 1.401 4.436 3.658 -99.200 -91.000 HIS 53 0.900 8.220 -0.485 11.129 -99.200 -91.000 HIS 67 0.900 2.273 9.600 7.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4nA1 VAL 3 HA 0.06 -0.11 0.25 -0.75 4.13 3.57 3h4nA1 VAL 3 HB 0.02 0.07 -0.07 -0.04 2.12 2.10 3h4nA1 VAL 3 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 3h4nA1 VAL 3 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.75 3h4nA1 VAL 4 H 0.10 0.60 0.29 -0.55 8.24 8.68 3h4nA1 VAL 4 HA 0.06 0.16 0.92 -0.75 4.13 4.52 3h4nA1 VAL 4 HB 0.19 -0.04 0.17 -0.04 2.12 2.40 3h4nA1 VAL 4 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 3h4nA1 VAL 4 HG23 0.18 -0.00 -0.04 -0.04 0.95 1.05 3h4nA1 VAL 5 H 0.03 0.21 0.12 -0.55 8.24 8.04 3h4nA1 VAL 5 HA 0.03 0.24 0.91 -0.75 4.13 4.55 3h4nA1 VAL 5 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 3h4nA1 VAL 5 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 3h4nA1 VAL 5 HG23 0.02 0.02 -0.14 -0.04 0.95 0.82 3h4nA1 LEU 6 H 0.02 0.80 0.25 -0.55 8.37 8.89 3h4nA1 LEU 6 HA -0.03 0.07 0.77 -0.75 4.35 4.40 3h4nA1 LEU 6 HB2 -0.02 0.02 0.19 -0.04 1.64 1.80 3h4nA1 LEU 6 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 3h4nA1 LEU 6 HG -0.02 0.02 -0.11 -0.04 1.64 1.48 3h4nA1 LEU 6 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 3h4nA1 LEU 6 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.64 3h4nA1 GLU 7 H -0.01 0.17 0.12 -0.55 8.60 8.34 3h4nA1 GLU 7 HA 0.03 0.03 0.39 -0.75 4.29 3.99 3h4nA1 GLU 7 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 3h4nA1 GLU 7 HB3 0.01 -0.00 -0.06 -0.04 1.99 1.90 3h4nA1 GLU 7 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 3h4nA1 GLU 7 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 3h4nA1 ALA 8 H 0.05 0.26 0.07 -0.55 8.40 8.24 3h4nA1 ALA 8 HA 0.04 0.08 0.66 -0.75 4.34 4.38 3h4nA1 ALA 8 HB3 0.18 0.11 -0.15 -0.04 1.41 1.50 3h4nA1 LYS 9 H 0.01 0.18 0.11 -0.55 8.42 8.16 3h4nA1 LYS 9 HA 0.01 0.11 0.30 -0.75 4.32 3.98 3h4nA1 LYS 9 HB2 -0.00 0.06 0.09 -0.04 1.87 1.97 3h4nA1 LYS 9 HB3 -0.00 0.01 0.10 -0.04 1.79 1.85 3h4nA1 LYS 9 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 3h4nA1 LYS 9 HG3 -0.02 0.06 -0.15 -0.04 1.46 1.31 3h4nA1 LYS 9 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3h4nA1 LYS 9 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 3h4nA1 LYS 9 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 3h4nA1 LYS 9 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3h4nA1 ASN 10 H -0.05 0.01 -0.32 -0.55 8.53 7.63 3h4nA1 ASN 10 HA -0.03 0.17 0.66 -0.75 4.76 4.81 3h4nA1 ASN 10 HB2 -0.12 0.04 0.11 -0.04 2.88 2.87 3h4nA1 ASN 10 HB3 -0.10 -0.03 0.02 -0.04 2.79 2.64 3h4nA1 ASN 10 HD21 -1.36 -0.01 -0.07 -0.04 7.03 5.56 3h4nA1 ASN 10 HD22 -0.39 -0.00 -0.04 -0.04 7.74 7.27 3h4nA1 GLY 11 H 0.05 0.33 -0.53 -0.55 8.43 7.73 3h4nA1 GLY 11 HA2 0.06 0.01 0.27 -0.51 4.01 3.85 3h4nA1 GLY 11 HA3 0.11 0.10 0.60 -0.51 4.01 4.31 3h4nA1 ASN 12 H 0.06 0.16 0.15 -0.55 8.53 8.35 3h4nA1 ASN 12 HA 0.08 0.02 0.54 -0.75 4.76 4.64 3h4nA1 ASN 12 HB2 0.04 0.05 0.03 -0.04 2.88 2.96 3h4nA1 ASN 12 HB3 0.03 0.02 -0.10 -0.04 2.79 2.70 3h4nA1 ASN 12 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3h4nA1 ASN 12 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 3h4nA1 VAL 13 H 0.03 0.58 0.30 -0.55 8.24 8.59 3h4nA1 VAL 13 HA -0.01 0.43 0.92 -0.75 4.13 4.71 3h4nA1 VAL 13 HB -0.02 -0.10 0.12 -0.04 2.12 2.08 3h4nA1 VAL 13 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3h4nA1 VAL 13 HG23 -0.27 0.01 -0.29 -0.04 0.95 0.36 3h4nA1 THR 14 H 0.02 0.30 0.16 -0.55 8.28 8.21 3h4nA1 THR 14 HA 0.05 0.23 1.00 -0.75 4.39 4.92 3h4nA1 THR 14 HB 0.02 0.02 0.15 -0.04 4.32 4.47 3h4nA1 THR 14 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 3h4nA1 PHE 15 H 0.13 0.73 0.36 -0.55 8.34 9.00 3h4nA1 PHE 15 HA -0.03 0.16 0.82 -0.75 4.62 4.82 3h4nA1 PHE 15 HB2 -0.11 0.02 -0.04 -0.04 3.15 2.98 3h4nA1 PHE 15 HB3 -0.12 -0.03 0.13 -0.04 3.06 3.00 3h4nA1 PHE 15 HD2 -0.29 -0.02 -0.13 -0.04 7.28 6.80 3h4nA1 PHE 15 HE2 -1.29 0.01 -0.13 -0.04 7.38 5.93 3h4nA1 PHE 15 HZ -0.41 0.05 -0.14 -0.04 7.32 6.78 3h4nA1 ASP 16 H -0.66 0.28 0.11 -0.55 8.40 7.59 3h4nA1 ASP 16 HA -0.18 0.15 0.87 -0.75 4.63 4.72 3h4nA1 ASP 16 HB2 -0.10 0.00 -0.06 -0.04 2.71 2.51 3h4nA1 ASP 16 HB3 -0.13 0.00 0.16 -0.04 2.70 2.68 3h4nA1 HIS 17 H -0.02 0.24 0.11 -0.55 8.41 8.20 3h4nA1 HIS 17 HA -0.03 0.11 0.32 -0.75 4.63 4.28 3h4nA1 HIS 17 HB2 0.05 0.00 0.07 -0.04 3.26 3.35 3h4nA1 HIS 17 HB3 0.09 0.04 -0.09 -0.04 3.20 3.19 3h4nA1 HIS 17 HD2 0.27 0.02 -0.05 -0.04 6.97 7.17 3h4nA1 HIS 17 HE1 0.18 0.01 -0.04 -0.04 7.75 7.85 3h4nA1 LYS 18 H 0.04 0.08 -0.23 -0.55 8.42 7.75 3h4nA1 LYS 18 HA 0.05 0.08 0.39 -0.75 4.32 4.09 3h4nA1 LYS 18 HB2 0.02 0.00 0.09 -0.04 1.87 1.93 3h4nA1 LYS 18 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 3h4nA1 LYS 18 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 3h4nA1 LYS 18 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 3h4nA1 LYS 18 HD2 0.00 0.00 -0.00 -0.04 1.69 1.66 3h4nA1 LYS 18 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 3h4nA1 LYS 18 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3h4nA1 LYS 18 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3h4nA1 LYS 19 H -0.04 0.15 -0.29 -0.55 8.42 7.68 3h4nA1 LYS 19 HA -0.10 0.09 0.39 -0.75 4.32 3.95 3h4nA1 LYS 19 HB2 -0.13 0.00 0.09 -0.04 1.87 1.79 3h4nA1 LYS 19 HB3 -0.28 0.00 0.08 -0.04 1.79 1.54 3h4nA1 LYS 19 HG2 -0.07 0.00 -0.00 -0.04 1.46 1.35 3h4nA1 LYS 19 HG3 -0.08 0.00 0.04 -0.04 1.46 1.38 3h4nA1 LYS 19 HD2 -0.10 0.02 0.04 -0.04 1.69 1.60 3h4nA1 LYS 19 HD3 -0.08 0.04 0.02 -0.04 1.68 1.61 3h4nA1 LYS 19 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.84 3h4nA1 LYS 19 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 3h4nA1 HIS 20 H 0.07 0.31 -0.63 -0.55 8.41 7.63 3h4nA1 HIS 20 HA 0.06 0.20 0.64 -0.75 4.63 4.78 3h4nA1 HIS 20 HB2 0.05 -0.01 0.02 -0.04 3.26 3.28 3h4nA1 HIS 20 HB3 0.20 -0.05 0.06 -0.04 3.20 3.36 3h4nA1 HIS 20 HD2 0.22 0.01 -0.07 -0.04 6.97 7.09 3h4nA1 HIS 20 HE1 -0.13 -0.05 -0.01 -0.04 7.75 7.52 3h4nA1 ALA 21 H 0.06 0.27 -0.17 -0.55 8.40 8.01 3h4nA1 ALA 21 HA 0.10 -0.02 0.70 -0.75 4.34 4.37 3h4nA1 ALA 21 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 3h4nA1 GLY 22 H 0.06 0.04 0.15 -0.55 8.43 8.13 3h4nA1 GLY 22 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 3h4nA1 GLY 22 HA3 0.03 0.11 0.40 -0.51 4.01 4.03 3h4nA1 VAL 23 H 0.07 0.05 0.01 -0.55 8.24 7.82 3h4nA1 VAL 23 HA 0.05 0.22 0.81 -0.75 4.13 4.46 3h4nA1 VAL 23 HB 0.09 0.02 0.05 -0.04 2.12 2.23 3h4nA1 VAL 23 HG13 0.11 0.03 -0.21 -0.04 0.97 0.86 3h4nA1 VAL 23 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 3h4nA1 LYS 24 H 0.04 0.20 0.11 -0.55 8.42 8.22 3h4nA1 LYS 24 HA 0.03 -0.00 0.42 -0.75 4.32 4.02 3h4nA1 LYS 24 HB2 0.02 0.04 0.11 -0.04 1.87 2.01 3h4nA1 LYS 24 HB3 0.02 0.05 0.12 -0.04 1.79 1.94 3h4nA1 LYS 24 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 3h4nA1 LYS 24 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 3h4nA1 LYS 24 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3h4nA1 LYS 24 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3h4nA1 LYS 24 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 3h4nA1 LYS 24 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 3h4nA1 GLY 25 H 0.03 0.12 0.17 -0.55 8.43 8.21 3h4nA1 GLY 25 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 3h4nA1 GLY 25 HA3 0.04 0.20 0.46 -0.51 4.01 4.20 3h4nA1 GLU 26 H 0.06 0.53 -0.31 -0.55 8.60 8.33 3h4nA1 GLU 26 HA 0.09 0.07 0.32 -0.75 4.29 4.01 3h4nA1 GLU 26 HB2 0.05 0.02 0.00 -0.04 2.09 2.12 3h4nA1 GLU 26 HB3 0.06 -0.05 0.18 -0.04 1.99 2.14 3h4nA1 GLU 26 HG2 0.05 0.03 0.10 -0.04 2.34 2.48 3h4nA1 GLU 26 HG3 0.09 0.01 0.14 -0.04 2.34 2.53 3h4nA1 CYS 27 H 0.09 0.13 0.23 -0.55 8.50 8.40 3h4nA1 CYS 27 HA 0.23 0.06 0.30 -0.75 4.58 4.41 3h4nA1 CYS 27 HB2 0.09 -0.01 0.04 -0.04 2.97 3.05 3h4nA1 CYS 27 HB3 0.14 0.00 0.04 -0.04 2.97 3.11 3h4nA1 LYS 28 H 0.09 0.32 -0.20 -0.55 8.42 8.08 3h4nA1 LYS 28 HA 0.12 0.32 0.44 -0.75 4.32 4.44 3h4nA1 LYS 28 HB2 0.06 0.09 0.05 -0.04 1.87 2.02 3h4nA1 LYS 28 HB3 0.06 0.02 0.07 -0.04 1.79 1.89 3h4nA1 LYS 28 HG2 0.08 0.05 -0.45 -0.04 1.46 1.10 3h4nA1 LYS 28 HG3 0.06 -0.12 -0.15 -0.04 1.46 1.22 3h4nA1 LYS 28 HD2 0.04 0.11 0.01 -0.04 1.69 1.81 3h4nA1 LYS 28 HD3 0.04 -0.16 0.00 -0.04 1.68 1.52 3h4nA1 LYS 28 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 3h4nA1 LYS 28 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 3h4nA1 ALA 29 H 0.09 0.50 -0.68 -0.55 8.40 7.76 3h4nA1 ALA 29 HA 0.03 0.04 0.54 -0.75 4.34 4.20 3h4nA1 ALA 29 HB3 0.07 0.04 -0.03 -0.04 1.41 1.46 3h4nA1 CYS 30 H 0.08 0.27 -0.24 -0.55 8.50 8.06 3h4nA1 CYS 30 HA 0.21 0.18 0.88 -0.75 4.58 5.10 3h4nA1 CYS 30 HB2 -0.20 0.04 -0.01 -0.04 2.97 2.75 3h4nA1 CYS 30 HB3 -0.13 -0.10 -0.03 -0.04 2.97 2.68 3h4nA1 HIS 31 H 0.12 0.45 0.24 -0.55 8.41 8.67 3h4nA1 HIS 31 HA 0.07 0.08 0.75 -0.75 4.63 4.78 3h4nA1 HIS 31 HB2 0.06 0.19 -0.04 -0.04 3.26 3.43 3h4nA1 HIS 31 HB3 0.04 -0.19 0.03 -0.04 3.20 3.03 3h4nA1 HIS 31 HD2 0.10 0.08 0.07 -0.04 6.97 7.18 3h4nA1 HIS 31 HE1 -0.03 0.16 0.05 -0.04 7.75 7.89 3h4nA1 GLU 32 H 0.15 0.10 0.12 -0.55 8.60 8.42 3h4nA1 GLU 32 HA 0.08 0.15 0.45 -0.75 4.29 4.21 3h4nA1 GLU 32 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 3h4nA1 GLU 32 HB3 0.06 0.00 0.10 -0.04 1.99 2.11 3h4nA1 GLU 32 HG2 0.04 0.00 -0.21 -0.04 2.34 2.13 3h4nA1 GLU 32 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 3h4nA1 THR 32 H 0.09 0.03 -0.10 -0.55 8.28 7.75 3h4nA1 THR 32 HA 0.04 0.31 0.94 -0.75 4.39 4.93 3h4nA1 THR 32 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 3h4nA1 THR 32 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 3h4nA1 GLU 33 H 0.02 0.20 0.13 -0.55 8.60 8.41 3h4nA1 GLU 33 HA 0.03 0.05 0.43 -0.75 4.29 4.05 3h4nA1 GLU 33 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 3h4nA1 GLU 33 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 3h4nA1 GLU 33 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 3h4nA1 GLU 33 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 3h4nA1 ALA 34 H -0.02 -0.01 -0.30 -0.55 8.40 7.52 3h4nA1 ALA 34 HA -0.05 0.12 0.56 -0.75 4.34 4.21 3h4nA1 ALA 34 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.37 3h4nA1 GLY 35 H -0.10 0.08 -0.31 -0.55 8.43 7.55 3h4nA1 GLY 35 HA2 -0.66 0.01 0.29 -0.51 4.01 3.14 3h4nA1 GLY 35 HA3 -0.57 0.11 0.45 -0.51 4.01 3.50 3h4nA1 GLY 36 H -0.43 0.27 0.19 -0.55 8.43 7.91 3h4nA1 GLY 36 HA2 -0.06 0.04 0.37 -0.51 4.01 3.84 3h4nA1 GLY 36 HA3 -0.05 0.11 0.43 -0.51 4.01 3.99 3h4nA1 LYS 37 H -0.01 0.11 0.13 -0.55 8.42 8.09 3h4nA1 LYS 37 HA -0.02 0.10 0.58 -0.75 4.32 4.22 3h4nA1 LYS 37 HB2 -0.03 -0.01 0.04 -0.04 1.87 1.83 3h4nA1 LYS 37 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 3h4nA1 LYS 37 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 3h4nA1 LYS 37 HG3 -0.03 0.03 0.03 -0.04 1.46 1.46 3h4nA1 LYS 37 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 3h4nA1 LYS 37 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3h4nA1 LYS 37 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3h4nA1 LYS 37 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3h4nA1 ILE 38 H -0.14 0.20 0.10 -0.55 8.25 7.86 3h4nA1 ILE 38 HA -0.09 0.15 0.85 -0.75 4.18 4.33 3h4nA1 ILE 38 HB -0.52 -0.03 0.19 -0.04 1.89 1.50 3h4nA1 ILE 38 HG12 -0.16 0.05 -0.07 -0.04 1.49 1.28 3h4nA1 ILE 38 HG13 -0.12 0.04 -0.21 -0.04 1.21 0.87 3h4nA1 ILE 38 HG23 -0.69 -0.02 -0.04 -0.04 0.93 0.13 3h4nA1 ILE 38 HD13 -0.73 0.01 -0.05 -0.04 0.88 0.07 3h4nA1 ALA 39 H -0.05 0.23 0.07 -0.55 8.40 8.11 3h4nA1 ALA 39 HA -0.07 0.09 0.30 -0.75 4.34 3.90 3h4nA1 ALA 39 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 3h4nA1 GLY 40 H -0.06 0.04 -0.24 -0.55 8.43 7.63 3h4nA1 GLY 40 HA2 0.03 0.13 0.48 -0.51 4.01 4.14 3h4nA1 GLY 40 HA3 0.14 -0.00 0.27 -0.51 4.01 3.91 3h4nA1 MET 41 H -0.30 0.43 -0.42 -0.55 8.47 7.64 3h4nA1 MET 41 HA -0.55 -0.07 0.31 -0.75 4.52 3.44 3h4nA1 MET 41 HB2 -0.56 0.02 0.16 -0.04 2.15 1.73 3h4nA1 MET 41 HB3 -0.26 0.04 0.11 -0.04 2.03 1.89 3h4nA1 MET 41 HG2 -0.32 -0.01 0.01 -0.04 2.63 2.27 3h4nA1 MET 41 HG3 -0.21 -0.00 -0.16 -0.04 2.56 2.15 3h4nA1 MET 41 HE3 -1.26 0.01 -0.01 -0.04 2.10 0.80 3h4nA1 GLY 42 H -0.04 0.22 0.31 -0.55 8.43 8.37 3h4nA1 GLY 42 HA2 -0.04 0.12 0.38 -0.51 4.01 3.95 3h4nA1 GLY 42 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 3h4nA1 LYS 43 H -0.05 0.23 0.18 -0.55 8.42 8.22 3h4nA1 LYS 43 HA -0.36 0.09 0.43 -0.75 4.32 3.74 3h4nA1 LYS 43 HB2 -0.09 0.04 0.15 -0.04 1.87 1.94 3h4nA1 LYS 43 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 3h4nA1 LYS 43 HG2 -0.08 0.03 -0.24 -0.04 1.46 1.12 3h4nA1 LYS 43 HG3 -0.36 0.01 0.02 -0.04 1.46 1.09 3h4nA1 LYS 43 HD2 0.11 0.04 -0.02 -0.04 1.69 1.78 3h4nA1 LYS 43 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 3h4nA1 LYS 43 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 3h4nA1 LYS 43 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3h4nA1 ASP 44 H -0.01 0.13 -0.08 -0.55 8.40 7.88 3h4nA1 ASP 44 HA 0.00 0.11 0.34 -0.75 4.63 4.33 3h4nA1 ASP 44 HB2 0.05 0.00 0.06 -0.04 2.71 2.77 3h4nA1 ASP 44 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 3h4nA1 TRP 45 H 0.19 0.10 -0.26 -0.55 7.97 7.45 3h4nA1 TRP 45 HA -0.05 0.09 0.38 -0.75 4.62 4.28 3h4nA1 TRP 45 HB2 -0.07 0.28 0.07 -0.04 3.23 3.47 3h4nA1 TRP 45 HB3 -0.09 -0.09 0.13 -0.04 3.23 3.14 3h4nA1 TRP 45 HD1 -0.06 0.02 -0.12 -0.04 7.22 7.02 3h4nA1 TRP 45 HE1 -0.07 0.01 -0.05 -0.04 10.20 10.05 3h4nA1 TRP 45 HE3 -0.12 -0.03 -0.44 -0.04 7.59 6.96 3h4nA1 TRP 45 HZ2 -0.15 0.30 0.08 -0.04 7.44 7.63 3h4nA1 TRP 45 HZ3 -0.20 -0.00 -0.07 -0.04 7.13 6.82 3h4nA1 TRP 45 HH2 -0.22 0.04 0.01 -0.04 7.19 6.98 3h4nA1 ALA 46 H 0.17 0.55 -0.03 -0.55 8.40 8.54 3h4nA1 ALA 46 HA 0.36 -0.01 0.37 -0.75 4.34 4.31 3h4nA1 ALA 46 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 3h4nA1 HIS 47 H -0.02 0.60 -0.06 -0.55 8.41 8.38 3h4nA1 HIS 47 HA 0.02 0.03 0.40 -0.75 4.63 4.33 3h4nA1 HIS 47 HB2 0.03 0.08 0.07 -0.04 3.26 3.40 3h4nA1 HIS 47 HB3 0.02 -0.00 0.09 -0.04 3.20 3.27 3h4nA1 HIS 47 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.92 3h4nA1 HIS 47 HE1 0.29 0.00 -0.04 -0.04 7.75 7.95 3h4nA1 LYS 48 H -0.01 0.24 -0.47 -0.55 8.42 7.63 3h4nA1 LYS 48 HA -0.05 0.13 0.82 -0.75 4.32 4.46 3h4nA1 LYS 48 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.84 3h4nA1 LYS 48 HB3 -0.21 0.07 0.24 -0.04 1.79 1.85 3h4nA1 LYS 48 HG2 -0.24 0.02 -0.25 -0.04 1.46 0.95 3h4nA1 LYS 48 HG3 -0.12 -0.02 -0.01 -0.04 1.46 1.27 3h4nA1 LYS 48 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 3h4nA1 LYS 48 HD3 -0.27 -0.01 0.00 -0.04 1.68 1.36 3h4nA1 LYS 48 HE2 -0.14 -0.03 -0.02 -0.04 2.99 2.76 3h4nA1 LYS 48 HE3 -0.21 0.02 -0.04 -0.04 2.99 2.73 3h4nA1 THR 49 H -0.33 0.66 0.21 -0.55 8.28 8.27 3h4nA1 THR 49 HA -0.29 0.09 0.32 -0.75 4.39 3.75 3h4nA1 THR 49 HB -1.17 -0.00 0.16 -0.04 4.32 3.26 3h4nA1 THR 49 HG23 -0.53 0.01 -0.04 -0.04 1.22 0.62 3h4nA1 CYS 51 H -0.05 0.25 0.15 -0.55 8.50 8.29 3h4nA1 CYS 51 HA -0.14 0.07 0.47 -0.75 4.58 4.23 3h4nA1 CYS 51 HB2 0.04 0.11 0.17 -0.04 2.97 3.25 3h4nA1 CYS 51 HB3 -0.03 0.01 0.03 -0.04 2.97 2.94 3h4nA1 THR 52 H -0.02 0.36 -0.05 -0.55 8.28 8.03 3h4nA1 THR 52 HA -0.02 0.13 0.34 -0.75 4.39 4.09 3h4nA1 THR 52 HB 0.01 0.18 0.01 -0.04 4.32 4.47 3h4nA1 THR 52 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 3h4nA1 GLY 53 H -0.08 0.28 -0.53 -0.55 8.43 7.55 3h4nA1 GLY 53 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 3h4nA1 GLY 53 HA3 -0.07 0.18 0.31 -0.51 4.01 3.92 3h4nA1 CYS 54 H -0.11 0.48 -0.17 -0.55 8.50 8.16 3h4nA1 CYS 54 HA -0.01 0.00 0.50 -0.75 4.58 4.32 3h4nA1 CYS 54 HB2 -0.03 0.02 0.14 -0.04 2.97 3.06 3h4nA1 CYS 54 HB3 -0.05 0.11 0.16 -0.04 2.97 3.14 3h4nA1 HIS 55 H -0.12 0.45 -0.13 -0.55 8.41 8.07 3h4nA1 HIS 55 HA 0.03 0.16 0.43 -0.75 4.63 4.49 3h4nA1 HIS 55 HB2 0.03 0.04 0.03 -0.04 3.26 3.33 3h4nA1 HIS 55 HB3 0.03 0.02 -0.27 -0.04 3.20 2.93 3h4nA1 HIS 55 HD2 0.08 -0.04 -0.04 -0.04 6.97 6.93 3h4nA1 HIS 55 HE1 0.13 -0.10 -0.03 -0.04 7.75 7.70 3h4nA1 LYS 56 H 0.07 0.55 -0.22 -0.55 8.42 8.26 3h4nA1 LYS 56 HA 0.04 0.00 0.50 -0.75 4.32 4.11 3h4nA1 LYS 56 HB2 0.02 0.13 0.14 -0.04 1.87 2.11 3h4nA1 LYS 56 HB3 0.02 -0.07 0.03 -0.04 1.79 1.72 3h4nA1 LYS 56 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.38 3h4nA1 LYS 56 HG3 0.05 0.15 0.03 -0.04 1.46 1.65 3h4nA1 LYS 56 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3h4nA1 LYS 56 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3h4nA1 LYS 56 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 3h4nA1 LYS 56 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 3h4nA1 GLU 57 H 0.02 0.49 -0.09 -0.55 8.60 8.48 3h4nA1 GLU 57 HA 0.01 -0.02 0.42 -0.75 4.29 3.95 3h4nA1 GLU 57 HB2 0.00 0.00 0.17 -0.04 2.09 2.22 3h4nA1 GLU 57 HB3 0.02 0.00 0.17 -0.04 1.99 2.13 3h4nA1 GLU 57 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 3h4nA1 GLU 57 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 3h4nA1 MET 58 H 0.05 0.55 -0.15 -0.55 8.47 8.37 3h4nA1 MET 58 HA 0.02 0.07 0.62 -0.75 4.52 4.48 3h4nA1 MET 58 HB2 0.06 0.10 0.08 -0.04 2.15 2.35 3h4nA1 MET 58 HB3 0.03 -0.06 0.08 -0.04 2.03 2.03 3h4nA1 MET 58 HG2 0.03 -0.05 -0.01 -0.04 2.63 2.55 3h4nA1 MET 58 HG3 0.05 0.11 0.04 -0.04 2.56 2.73 3h4nA1 MET 58 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 3h4nA1 GLY 59 H 0.03 0.31 -0.31 -0.55 8.43 7.92 3h4nA1 GLY 59 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 3h4nA1 GLY 59 HA3 0.01 -0.02 0.51 -0.51 4.01 4.00 3h4nA1 LYS 60 H 0.03 0.40 -0.04 -0.55 8.42 8.25 3h4nA1 LYS 60 HA -0.04 0.07 0.80 -0.75 4.32 4.40 3h4nA1 LYS 60 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.74 3h4nA1 LYS 60 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.61 3h4nA1 LYS 60 HG2 -0.01 0.17 -0.56 -0.04 1.46 1.01 3h4nA1 LYS 60 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 3h4nA1 LYS 60 HD2 -0.03 -0.00 0.04 -0.04 1.69 1.66 3h4nA1 LYS 60 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3h4nA1 LYS 60 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 3h4nA1 LYS 60 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.86 3h4nA1 GLY 61 H -0.12 0.06 0.08 -0.55 8.43 7.90 3h4nA1 GLY 61 HA2 -0.29 -0.00 0.33 -0.51 4.01 3.54 3h4nA1 GLY 61 HA3 -0.76 0.18 0.59 -0.51 4.01 3.51 3h4nA1 PRO 62 HA -0.03 -0.05 0.37 -0.51 4.44 4.22 3h4nA1 PRO 62 HB2 0.05 -0.02 -0.24 -0.04 2.28 2.03 3h4nA1 PRO 62 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 3h4nA1 PRO 62 HG2 0.16 0.01 0.02 -0.04 2.03 2.19 3h4nA1 PRO 62 HG3 0.03 0.12 0.01 -0.04 2.03 2.15 3h4nA1 PRO 62 HD2 -0.72 0.13 0.17 -0.04 3.68 3.23 3h4nA1 PRO 62 HD3 -0.19 0.11 0.16 -0.04 3.65 3.69 3h4nA1 THR 63 H 0.03 -0.00 0.18 -0.55 8.28 7.94 3h4nA1 THR 63 HA 0.10 0.25 0.88 -0.75 4.39 4.87 3h4nA1 THR 63 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 3h4nA1 THR 63 HG23 0.07 0.08 -0.29 -0.04 1.22 1.04 3h4nA1 LYS 64 H 0.03 -0.00 0.12 -0.55 8.42 8.02 3h4nA1 LYS 64 HA 0.02 0.24 0.83 -0.75 4.32 4.66 3h4nA1 LYS 64 HB2 0.02 -0.06 0.05 -0.04 1.87 1.83 3h4nA1 LYS 64 HB3 0.02 0.00 0.10 -0.04 1.79 1.86 3h4nA1 LYS 64 HG2 0.01 0.00 -0.23 -0.04 1.46 1.20 3h4nA1 LYS 64 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 3h4nA1 LYS 64 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3h4nA1 LYS 64 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3h4nA1 LYS 64 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3h4nA1 LYS 64 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3h4nA1 CYS 65 H 0.03 0.19 0.14 -0.55 8.50 8.31 3h4nA1 CYS 65 HA 0.12 0.09 0.19 -0.75 4.58 4.22 3h4nA1 CYS 65 HB2 0.05 0.00 0.12 -0.04 2.97 3.10 3h4nA1 CYS 65 HB3 0.10 0.05 0.06 -0.04 2.97 3.13 3h4nA1 GLY 66 H 0.05 0.04 -0.11 -0.55 8.43 7.87 3h4nA1 GLY 66 HA2 0.09 0.34 0.40 -0.51 4.01 4.34 3h4nA1 GLY 66 HA3 0.05 -0.00 0.28 -0.51 4.01 3.82 3h4nA1 GLU 67 H 0.04 0.13 -0.40 -0.55 8.60 7.82 3h4nA1 GLU 67 HA 0.02 0.11 0.58 -0.75 4.29 4.24 3h4nA1 GLU 67 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 3h4nA1 GLU 67 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 3h4nA1 GLU 67 HG2 0.01 0.08 0.01 -0.04 2.34 2.39 3h4nA1 GLU 67 HG3 0.02 -0.08 -0.03 -0.04 2.34 2.21 3h4nA1 CYS 68 H 0.03 0.27 -0.21 -0.55 8.50 8.04 3h4nA1 CYS 68 HA -0.01 0.16 0.91 -0.75 4.58 4.90 3h4nA1 CYS 68 HB2 -0.12 0.04 0.04 -0.04 2.97 2.89 3h4nA1 CYS 68 HB3 -0.19 -0.06 -0.11 -0.04 2.97 2.56 3h4nA1 HIS 69 H 0.06 0.55 0.16 -0.55 8.41 8.64 3h4nA1 HIS 69 HA 0.04 0.20 0.26 -0.75 4.63 4.38 3h4nA1 HIS 69 HB2 0.04 -0.05 0.02 -0.04 3.26 3.23 3h4nA1 HIS 69 HB3 0.04 0.10 -0.23 -0.04 3.20 3.07 3h4nA1 HIS 69 HD2 0.07 -0.02 0.02 -0.04 6.97 7.00 3h4nA1 HIS 69 HE1 0.07 -0.09 -0.10 -0.04 7.75 7.59 3h4nA1 LYS 70 H 0.08 0.56 -0.08 -0.55 8.42 8.43 3h4nA1 LYS 70 HA 0.06 0.21 0.68 -0.75 4.32 4.51 3h4nA1 LYS 70 HB2 0.03 0.05 0.02 -0.04 1.87 1.93 3h4nA1 LYS 70 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 3h4nA1 LYS 70 HG2 0.04 0.14 -0.27 -0.04 1.46 1.32 3h4nA1 LYS 70 HG3 0.03 0.09 -0.69 -0.04 1.46 0.85 3h4nA1 LYS 70 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 3h4nA1 LYS 70 HD3 0.02 -0.09 -0.05 -0.04 1.68 1.52 3h4nA1 LYS 70 HE2 0.01 0.23 -0.14 -0.04 2.99 3.06 3h4nA1 LYS 70 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.84