============================================================================= 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. TYR 12 0.840 -7.332 5.284 8.875 -99.200 -91.000 PHE 14 1.000 -2.278 11.176 7.959 -99.200 -91.000 HIS 19 0.900 -3.590 8.484 10.828 -99.200 -91.000 PHE 33 1.000 1.170 5.964 6.570 -99.200 -91.000 HIS 46 0.900 3.536 -1.559 14.638 -99.200 -91.000 PHE 48 1.000 2.679 -1.640 8.750 -99.200 -91.000 HIS 49 0.900 1.732 4.415 1.992 -99.200 -91.000 TRP 56 1.040 5.880 -7.396 5.060 -99.200 -91.000 TRP6 56 1.020 8.225 -7.437 4.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4jA16 GLY 1 HA2 0.00 -0.12 0.23 -0.51 4.01 3.61 1x4jA16 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.66 1x4jA16 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.00 1x4jA16 SER 2 HA -0.00 0.04 0.37 -0.75 4.49 4.14 1x4jA16 SER 2 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 1x4jA16 SER 2 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 1x4jA16 SER 3 H -0.00 0.07 0.17 -0.55 8.46 8.15 1x4jA16 SER 3 HA 0.00 0.18 0.74 -0.75 4.49 4.66 1x4jA16 SER 3 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1x4jA16 SER 3 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 1x4jA16 GLY 4 H 0.00 0.26 0.12 -0.55 8.43 8.26 1x4jA16 GLY 4 HA2 0.00 0.05 0.71 -0.51 4.01 4.26 1x4jA16 GLY 4 HA3 0.00 0.06 0.23 -0.51 4.01 3.80 1x4jA16 SER 5 H 0.00 0.08 0.11 -0.55 8.46 8.10 1x4jA16 SER 5 HA 0.01 0.01 0.36 -0.75 4.49 4.12 1x4jA16 SER 5 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 1x4jA16 SER 5 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1x4jA16 SER 6 H 0.01 0.18 0.18 -0.55 8.46 8.28 1x4jA16 SER 6 HA 0.01 0.15 0.77 -0.75 4.49 4.66 1x4jA16 SER 6 HB2 0.01 0.08 -0.06 -0.04 3.95 3.94 1x4jA16 SER 6 HB3 0.01 -0.16 0.12 -0.04 3.93 3.86 1x4jA16 GLY 7 H 0.01 0.09 0.10 -0.55 8.43 8.08 1x4jA16 GLY 7 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 1x4jA16 GLY 7 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1x4jA16 GLN 8 H 0.01 0.02 0.06 -0.55 8.47 8.01 1x4jA16 GLN 8 HA 0.01 -0.05 0.35 -0.75 4.36 3.92 1x4jA16 GLN 8 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 1x4jA16 GLN 8 HB3 0.01 0.12 -0.03 -0.04 2.02 2.07 1x4jA16 GLN 8 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1x4jA16 GLN 8 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 1x4jA16 GLN 8 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1x4jA16 GLN 8 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 1x4jA16 LEU 9 H 0.02 -0.02 0.15 -0.55 8.37 7.98 1x4jA16 LEU 9 HA 0.03 0.14 0.36 -0.75 4.35 4.12 1x4jA16 LEU 9 HB2 0.02 -0.13 -0.03 -0.04 1.64 1.46 1x4jA16 LEU 9 HB3 0.03 0.09 0.03 -0.04 1.64 1.75 1x4jA16 LEU 9 HG 0.03 -0.02 0.09 -0.04 1.64 1.69 1x4jA16 LEU 9 HD13 0.04 -0.06 -0.16 -0.04 0.93 0.71 1x4jA16 LEU 9 HD23 0.04 0.11 0.07 -0.04 0.89 1.07 1x4jA16 PRO 10 HA 0.03 0.07 0.49 -0.51 4.44 4.52 1x4jA16 PRO 10 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 1x4jA16 PRO 10 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1x4jA16 PRO 10 HG2 0.08 -0.05 0.17 -0.04 2.03 2.19 1x4jA16 PRO 10 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1x4jA16 PRO 10 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 1x4jA16 PRO 10 HD3 0.03 0.19 0.18 -0.04 3.65 4.01 1x4jA16 SER 11 H 0.03 0.17 0.22 -0.55 8.46 8.33 1x4jA16 SER 11 HA -0.07 0.17 0.79 -0.75 4.49 4.63 1x4jA16 SER 11 HB2 -0.02 -0.08 0.01 -0.04 3.95 3.82 1x4jA16 SER 11 HB3 -0.00 0.07 0.04 -0.04 3.93 3.99 1x4jA16 TYR 12 H -0.26 0.31 0.30 -0.55 8.29 8.10 1x4jA16 TYR 12 HA -0.01 0.12 0.63 -0.75 4.56 4.54 1x4jA16 TYR 12 HB2 -0.05 0.02 0.06 -0.04 3.06 3.05 1x4jA16 TYR 12 HB3 -0.04 0.08 -0.34 -0.04 2.98 2.63 1x4jA16 TYR 12 HD2 -0.06 0.12 -0.58 -0.04 7.15 6.59 1x4jA16 TYR 12 HE2 -0.14 -0.06 -0.13 -0.04 6.85 6.48 1x4jA16 ARG 13 H 0.20 0.19 0.12 -0.55 8.46 8.41 1x4jA16 ARG 13 HA 0.11 0.15 0.62 -0.75 4.34 4.46 1x4jA16 ARG 13 HB2 0.11 0.04 0.13 -0.04 1.90 2.14 1x4jA16 ARG 13 HB3 0.13 0.01 0.01 -0.04 1.80 1.91 1x4jA16 ARG 13 HG2 0.07 -0.07 -0.25 -0.04 1.67 1.38 1x4jA16 ARG 13 HG3 0.06 -0.03 -0.18 -0.04 1.67 1.49 1x4jA16 ARG 13 HD2 0.06 0.02 -0.00 -0.04 3.22 3.26 1x4jA16 ARG 13 HD3 0.05 0.04 -0.06 -0.04 3.22 3.21 1x4jA16 PHE 14 H 0.27 0.24 0.25 -0.55 8.34 8.54 1x4jA16 PHE 14 HA 0.49 0.07 0.37 -0.75 4.62 4.79 1x4jA16 PHE 14 HB2 0.13 0.03 0.04 -0.04 3.15 3.31 1x4jA16 PHE 14 HB3 0.12 -0.21 -0.02 -0.04 3.06 2.91 1x4jA16 PHE 14 HD2 0.00 -0.14 -0.44 -0.04 7.28 6.66 1x4jA16 PHE 14 HE2 -0.15 -0.02 -0.23 -0.04 7.38 6.94 1x4jA16 PHE 14 HZ -0.05 0.04 -0.14 -0.04 7.32 7.13 1x4jA16 ASN 15 H -0.43 0.18 0.12 -0.55 8.53 7.85 1x4jA16 ASN 15 HA 0.13 0.20 0.99 -0.75 4.76 5.32 1x4jA16 ASN 15 HB2 -0.15 0.36 0.19 -0.04 2.88 3.24 1x4jA16 ASN 15 HB3 -0.04 -0.17 0.10 -0.04 2.79 2.65 1x4jA16 ASN 15 HD21 -0.17 0.12 0.10 -0.04 7.03 7.05 1x4jA16 ASN 15 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.64 1x4jA16 PRO 16 HA 0.34 0.14 0.36 -0.51 4.44 4.77 1x4jA16 PRO 16 HB2 0.13 0.03 0.08 -0.04 2.28 2.47 1x4jA16 PRO 16 HB3 0.26 0.13 0.12 -0.04 2.02 2.49 1x4jA16 PRO 16 HG2 0.10 0.02 -0.01 -0.04 2.03 2.10 1x4jA16 PRO 16 HG3 0.14 0.04 0.05 -0.04 2.03 2.22 1x4jA16 PRO 16 HD2 0.13 0.07 0.25 -0.04 3.68 4.08 1x4jA16 PRO 16 HD3 0.35 0.15 0.17 -0.04 3.65 4.27 1x4jA16 ASN 17 H -0.00 -0.12 -0.83 -0.55 8.53 7.03 1x4jA16 ASN 17 HA 0.01 0.23 0.89 -0.75 4.76 5.14 1x4jA16 ASN 17 HB2 0.02 -0.03 -0.04 -0.04 2.88 2.78 1x4jA16 ASN 17 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 1x4jA16 ASN 17 HD21 -0.02 0.01 -0.21 -0.04 7.03 6.77 1x4jA16 ASN 17 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1x4jA16 ASN 18 H -0.06 -0.01 -0.04 -0.55 8.53 7.87 1x4jA16 ASN 18 HA -0.05 0.19 0.85 -0.75 4.76 4.99 1x4jA16 ASN 18 HB2 -0.05 0.04 -0.11 -0.04 2.88 2.71 1x4jA16 ASN 18 HB3 -0.08 -0.07 0.10 -0.04 2.79 2.70 1x4jA16 ASN 18 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.90 1x4jA16 ASN 18 HD22 -0.07 0.00 -0.05 -0.04 7.74 7.58 1x4jA16 HIS 19 H -0.04 0.23 0.04 -0.55 8.41 8.10 1x4jA16 HIS 19 HA -0.31 0.11 0.94 -0.75 4.63 4.62 1x4jA16 HIS 19 HB2 -0.45 0.12 -0.06 -0.04 3.26 2.83 1x4jA16 HIS 19 HB3 -0.14 0.23 -0.09 -0.04 3.20 3.15 1x4jA16 HIS 19 HD2 0.03 0.02 -0.07 -0.04 6.97 6.90 1x4jA16 HIS 19 HE1 0.32 -0.05 -0.03 -0.04 7.75 7.95 1x4jA16 GLN 20 H -0.88 0.06 0.07 -0.55 8.47 7.18 1x4jA16 GLN 20 HA -0.19 0.08 0.35 -0.75 4.36 3.85 1x4jA16 GLN 20 HB2 -0.34 0.02 0.09 -0.04 2.15 1.87 1x4jA16 GLN 20 HB3 -0.07 -0.15 0.13 -0.04 2.02 1.88 1x4jA16 GLN 20 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 1x4jA16 GLN 20 HG3 -0.03 0.03 -0.24 -0.04 2.39 2.11 1x4jA16 GLN 20 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 1x4jA16 GLN 20 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 1x4jA16 SER 21 H 0.17 -0.00 -0.06 -0.55 8.46 8.03 1x4jA16 SER 21 HA 0.04 0.21 0.74 -0.75 4.49 4.72 1x4jA16 SER 21 HB2 0.13 0.05 -0.12 -0.04 3.95 3.96 1x4jA16 SER 21 HB3 0.06 -0.03 0.06 -0.04 3.93 3.98 1x4jA16 GLU 22 H 0.04 0.11 0.08 -0.55 8.60 8.29 1x4jA16 GLU 22 HA 0.04 0.14 0.38 -0.75 4.29 4.09 1x4jA16 GLU 22 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 1x4jA16 GLU 22 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 1x4jA16 GLU 22 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1x4jA16 GLU 22 HG3 0.02 -0.02 0.13 -0.04 2.34 2.42 1x4jA16 GLN 23 H 0.04 0.06 0.02 -0.55 8.47 8.03 1x4jA16 GLN 23 HA 0.02 0.13 0.57 -0.75 4.36 4.32 1x4jA16 GLN 23 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.11 1x4jA16 GLN 23 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1x4jA16 GLN 23 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 1x4jA16 GLN 23 HG3 0.04 -0.06 0.16 -0.04 2.39 2.50 1x4jA16 GLN 23 HE21 -0.08 -0.02 -0.10 -0.04 6.97 6.73 1x4jA16 GLN 23 HE22 -0.04 0.04 -0.09 -0.04 7.69 7.56 1x4jA16 THR 24 H 0.02 0.27 0.07 -0.55 8.28 8.08 1x4jA16 THR 24 HA 0.13 0.09 0.88 -0.75 4.39 4.74 1x4jA16 THR 24 HB 0.51 -0.10 -0.06 -0.04 4.32 4.63 1x4jA16 THR 24 HG23 -0.02 -0.01 -0.41 -0.04 1.22 0.74 1x4jA16 LEU 25 H -0.10 0.26 0.04 -0.55 8.37 8.03 1x4jA16 LEU 25 HA -0.64 0.16 0.73 -0.75 4.35 3.85 1x4jA16 LEU 25 HB2 -0.19 0.07 -0.29 -0.04 1.64 1.18 1x4jA16 LEU 25 HB3 -0.19 -0.01 -0.10 -0.04 1.64 1.30 1x4jA16 LEU 25 HG -0.28 -0.04 -0.38 -0.04 1.64 0.90 1x4jA16 LEU 25 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.62 1x4jA16 LEU 25 HD23 -0.18 -0.03 -0.61 -0.04 0.89 0.03 1x4jA16 CYS 26 H -0.67 0.66 0.06 -0.55 8.50 8.01 1x4jA16 CYS 26 HA -0.18 0.18 0.71 -0.75 4.58 4.54 1x4jA16 CYS 26 HB2 -0.35 0.07 0.09 -0.04 2.97 2.74 1x4jA16 CYS 26 HB3 -0.18 -0.08 0.23 -0.04 2.97 2.90 1x4jA16 VAL 27 H -0.19 0.37 0.24 -0.55 8.24 8.10 1x4jA16 VAL 27 HA -0.12 0.11 0.30 -0.75 4.13 3.67 1x4jA16 VAL 27 HB -0.13 0.03 0.11 -0.04 2.12 2.09 1x4jA16 VAL 27 HG13 -0.03 -0.07 -0.19 -0.04 0.97 0.64 1x4jA16 VAL 27 HG23 -0.12 0.04 0.03 -0.04 0.95 0.86 1x4jA16 VAL 28 H 0.05 -0.05 -0.27 -0.55 8.24 7.42 1x4jA16 VAL 28 HA -0.20 0.16 0.39 -0.75 4.13 3.73 1x4jA16 VAL 28 HB 0.09 -0.20 0.14 -0.04 2.12 2.10 1x4jA16 VAL 28 HG13 0.05 0.04 -0.06 -0.04 0.97 0.96 1x4jA16 VAL 28 HG23 -0.07 -0.02 0.04 -0.04 0.95 0.86 1x4jA16 CYS 29 H 0.05 -0.05 -0.08 -0.55 8.50 7.87 1x4jA16 CYS 29 HA 0.00 0.29 0.81 -0.75 4.58 4.93 1x4jA16 CYS 29 HB2 0.03 0.08 0.14 -0.04 2.97 3.17 1x4jA16 CYS 29 HB3 0.06 -0.05 0.02 -0.04 2.97 2.96 1x4jA16 MET 30 H -0.06 0.18 -0.62 -0.55 8.47 7.44 1x4jA16 MET 30 HA -0.11 0.01 0.15 -0.75 4.52 3.81 1x4jA16 MET 30 HB2 -0.05 0.05 -0.07 -0.04 2.15 2.03 1x4jA16 MET 30 HB3 -0.07 -0.05 0.10 -0.04 2.03 1.96 1x4jA16 MET 30 HG2 -0.07 0.12 0.01 -0.04 2.63 2.65 1x4jA16 MET 30 HG3 -0.04 0.02 -0.14 -0.04 2.56 2.35 1x4jA16 MET 30 HE3 -0.06 -0.00 0.00 -0.04 2.10 1.99 1x4jA16 CYS 31 H -0.12 0.05 -0.29 -0.55 8.50 7.59 1x4jA16 CYS 31 HA -0.11 0.25 0.96 -0.75 4.58 4.92 1x4jA16 CYS 31 HB2 0.02 0.21 -0.05 -0.04 2.97 3.11 1x4jA16 CYS 31 HB3 0.14 -0.20 0.03 -0.04 2.97 2.90 1x4jA16 ASP 32 H -0.19 0.26 0.08 -0.55 8.40 8.01 1x4jA16 ASP 32 HA -0.60 0.04 0.79 -0.75 4.63 4.11 1x4jA16 ASP 32 HB2 -0.20 0.15 0.11 -0.04 2.71 2.72 1x4jA16 ASP 32 HB3 -0.21 -0.03 0.08 -0.04 2.70 2.50 1x4jA16 PHE 33 H -1.49 0.10 0.07 -0.55 8.34 6.46 1x4jA16 PHE 33 HA -0.13 -0.06 0.20 -0.75 4.62 3.88 1x4jA16 PHE 33 HB2 -0.68 0.09 -0.17 -0.04 3.15 2.34 1x4jA16 PHE 33 HB3 -0.22 -0.07 -0.04 -0.04 3.06 2.69 1x4jA16 PHE 33 HD2 -0.28 0.04 -0.12 -0.04 7.28 6.88 1x4jA16 PHE 33 HE2 -0.50 -0.12 -0.30 -0.04 7.38 6.42 1x4jA16 PHE 33 HZ -0.29 0.05 -0.70 -0.04 7.32 6.33 1x4jA16 GLU 34 H -0.11 -0.03 0.07 -0.55 8.60 7.97 1x4jA16 GLU 34 HA -0.28 0.29 0.92 -0.75 4.29 4.47 1x4jA16 GLU 34 HB2 -0.08 0.03 0.05 -0.04 2.09 2.05 1x4jA16 GLU 34 HB3 -0.05 -0.11 0.19 -0.04 1.99 1.99 1x4jA16 GLU 34 HG2 -0.04 0.01 -0.08 -0.04 2.34 2.19 1x4jA16 GLU 34 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1x4jA16 SER 35 H -0.04 0.18 0.12 -0.55 8.46 8.17 1x4jA16 SER 35 HA 0.34 0.07 0.30 -0.75 4.49 4.44 1x4jA16 SER 35 HB2 0.19 0.02 0.10 -0.04 3.95 4.21 1x4jA16 SER 35 HB3 0.17 0.26 -0.13 -0.04 3.93 4.19 1x4jA16 ARG 36 H 0.22 0.51 0.17 -0.55 8.46 8.81 1x4jA16 ARG 36 HA 0.11 0.03 0.34 -0.75 4.34 4.06 1x4jA16 ARG 36 HB2 0.06 0.21 0.02 -0.04 1.90 2.15 1x4jA16 ARG 36 HB3 0.06 -0.01 0.23 -0.04 1.80 2.03 1x4jA16 ARG 36 HG2 0.06 0.01 0.03 -0.04 1.67 1.74 1x4jA16 ARG 36 HG3 0.09 -0.02 -0.05 -0.04 1.67 1.65 1x4jA16 ARG 36 HD2 0.06 0.00 -0.14 -0.04 3.22 3.09 1x4jA16 ARG 36 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 1x4jA16 GLN 37 H 0.15 0.02 -0.08 -0.55 8.47 8.02 1x4jA16 GLN 37 HA 0.05 0.23 0.93 -0.75 4.36 4.82 1x4jA16 GLN 37 HB2 0.10 -0.11 -0.04 -0.04 2.15 2.07 1x4jA16 GLN 37 HB3 0.11 0.03 -0.03 -0.04 2.02 2.09 1x4jA16 GLN 37 HG2 0.05 0.23 -0.20 -0.04 2.40 2.44 1x4jA16 GLN 37 HG3 0.05 -0.03 -0.25 -0.04 2.39 2.12 1x4jA16 GLN 37 HE21 0.04 -0.38 0.06 -0.04 6.97 6.65 1x4jA16 GLN 37 HE22 0.08 0.09 -0.02 -0.04 7.69 7.79 1x4jA16 LEU 38 H 0.03 0.18 0.12 -0.55 8.37 8.15 1x4jA16 LEU 38 HA -0.05 0.15 0.47 -0.75 4.35 4.18 1x4jA16 LEU 38 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1x4jA16 LEU 38 HB3 0.01 -0.09 0.12 -0.04 1.64 1.63 1x4jA16 LEU 38 HG -0.00 0.03 -0.04 -0.04 1.64 1.59 1x4jA16 LEU 38 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1x4jA16 LEU 38 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 1x4jA16 LEU 39 H -0.25 0.46 0.41 -0.55 8.37 8.44 1x4jA16 LEU 39 HA -0.11 -0.15 1.13 -0.75 4.35 4.47 1x4jA16 LEU 39 HB2 -0.54 0.03 0.09 -0.04 1.64 1.18 1x4jA16 LEU 39 HB3 -0.60 0.17 0.16 -0.04 1.64 1.34 1x4jA16 LEU 39 HG -0.18 0.26 -0.22 -0.04 1.64 1.46 1x4jA16 LEU 39 HD13 -0.78 -0.03 -0.07 -0.04 0.93 0.01 1x4jA16 LEU 39 HD23 -0.15 0.03 -0.20 -0.04 0.89 0.53 1x4jA16 ARG 40 H -0.04 0.22 0.01 -0.55 8.46 8.10 1x4jA16 ARG 40 HA -0.07 0.32 0.92 -0.75 4.34 4.75 1x4jA16 ARG 40 HB2 0.06 -0.14 -0.13 -0.04 1.90 1.64 1x4jA16 ARG 40 HB3 0.05 0.09 -0.19 -0.04 1.80 1.70 1x4jA16 ARG 40 HG2 -0.02 0.15 -0.22 -0.04 1.67 1.54 1x4jA16 ARG 40 HG3 0.01 -0.14 -0.19 -0.04 1.67 1.31 1x4jA16 ARG 40 HD2 0.02 0.03 -0.14 -0.04 3.22 3.09 1x4jA16 ARG 40 HD3 0.01 0.06 -0.12 -0.04 3.22 3.13 1x4jA16 VAL 41 H 0.01 0.33 0.12 -0.55 8.24 8.15 1x4jA16 VAL 41 HA 0.16 0.18 0.93 -0.75 4.13 4.65 1x4jA16 VAL 41 HB 0.10 0.06 0.16 -0.04 2.12 2.39 1x4jA16 VAL 41 HG13 0.10 0.05 -0.16 -0.04 0.97 0.91 1x4jA16 VAL 41 HG23 0.12 -0.02 -0.07 -0.04 0.95 0.94 1x4jA16 LEU 42 H 0.39 0.56 0.32 -0.55 8.37 9.09 1x4jA16 LEU 42 HA 0.11 0.14 0.37 -0.75 4.35 4.22 1x4jA16 LEU 42 HB2 0.46 -0.05 0.10 -0.04 1.64 2.10 1x4jA16 LEU 42 HB3 0.17 -0.02 0.02 -0.04 1.64 1.76 1x4jA16 LEU 42 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 1x4jA16 LEU 42 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1x4jA16 LEU 42 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.78 1x4jA16 PRO 43 HA 0.04 0.14 0.45 -0.51 4.44 4.56 1x4jA16 PRO 43 HB2 0.03 0.06 0.15 -0.04 2.28 2.48 1x4jA16 PRO 43 HB3 0.03 0.07 0.19 -0.04 2.02 2.28 1x4jA16 PRO 43 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 1x4jA16 PRO 43 HG3 0.04 0.26 0.23 -0.04 2.03 2.51 1x4jA16 PRO 43 HD2 0.07 -0.02 0.16 -0.04 3.68 3.85 1x4jA16 PRO 43 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 1x4jA16 CYS 44 H 0.08 -0.06 -0.90 -0.55 8.50 7.07 1x4jA16 CYS 44 HA -0.02 0.28 0.79 -0.75 4.58 4.88 1x4jA16 CYS 44 HB2 -0.04 0.04 0.09 -0.04 2.97 3.02 1x4jA16 CYS 44 HB3 0.05 0.04 -0.06 -0.04 2.97 2.95 1x4jA16 ASN 45 H 0.00 0.33 -0.27 -0.55 8.53 8.04 1x4jA16 ASN 45 HA -0.01 0.05 0.25 -0.75 4.76 4.30 1x4jA16 ASN 45 HB2 -0.06 0.00 -0.25 -0.04 2.88 2.53 1x4jA16 ASN 45 HB3 -0.18 0.21 0.35 -0.04 2.79 3.13 1x4jA16 ASN 45 HD21 -0.07 0.04 0.11 -0.04 7.03 7.07 1x4jA16 ASN 45 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.68 1x4jA16 HIS 46 H 0.13 0.24 0.03 -0.55 8.41 8.27 1x4jA16 HIS 46 HA -0.03 0.21 0.82 -0.75 4.63 4.87 1x4jA16 HIS 46 HB2 0.35 -0.14 -0.09 -0.04 3.26 3.35 1x4jA16 HIS 46 HB3 -0.16 0.04 -0.04 -0.04 3.20 3.00 1x4jA16 HIS 46 HD2 -0.03 0.04 0.17 -0.04 6.97 7.11 1x4jA16 HIS 46 HE1 0.06 -0.03 -0.05 -0.04 7.75 7.69 1x4jA16 GLU 47 H -0.08 0.21 0.17 -0.55 8.60 8.36 1x4jA16 GLU 47 HA 0.01 0.14 0.72 -0.75 4.29 4.41 1x4jA16 GLU 47 HB2 0.21 -0.04 0.06 -0.04 2.09 2.28 1x4jA16 GLU 47 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.86 1x4jA16 GLU 47 HG2 0.34 0.04 -0.05 -0.04 2.34 2.64 1x4jA16 GLU 47 HG3 0.18 0.02 -0.10 -0.04 2.34 2.41 1x4jA16 PHE 48 H -0.00 0.31 0.14 -0.55 8.34 8.24 1x4jA16 PHE 48 HA 0.16 0.07 0.68 -0.75 4.62 4.77 1x4jA16 PHE 48 HB2 0.03 0.24 0.02 -0.04 3.15 3.40 1x4jA16 PHE 48 HB3 0.04 -0.23 0.20 -0.04 3.06 3.03 1x4jA16 PHE 48 HD2 -0.00 -0.04 -0.03 -0.04 7.28 7.17 1x4jA16 PHE 48 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 1x4jA16 PHE 48 HZ -0.12 -0.07 -0.05 -0.04 7.32 7.04 1x4jA16 HIS 49 H 0.34 0.08 0.23 -0.55 8.41 8.51 1x4jA16 HIS 49 HA 0.07 0.30 0.96 -0.75 4.63 5.20 1x4jA16 HIS 49 HB2 0.16 -0.05 0.29 -0.04 3.26 3.63 1x4jA16 HIS 49 HB3 0.10 -0.15 0.16 -0.04 3.20 3.26 1x4jA16 HIS 49 HD2 0.10 -0.05 0.06 -0.04 6.97 7.03 1x4jA16 HIS 49 HE1 0.27 0.00 -0.07 -0.04 7.75 7.90 1x4jA16 ALA 50 H 0.11 0.51 0.29 -0.55 8.40 8.76 1x4jA16 ALA 50 HA 0.05 0.06 0.21 -0.75 4.34 3.91 1x4jA16 ALA 50 HB3 0.02 0.10 -0.09 -0.04 1.41 1.40 1x4jA16 LYS 51 H 0.11 -0.09 -0.71 -0.55 8.42 7.18 1x4jA16 LYS 51 HA 0.05 0.23 0.68 -0.75 4.32 4.52 1x4jA16 LYS 51 HB2 0.02 0.08 -0.00 -0.04 1.87 1.93 1x4jA16 LYS 51 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 1x4jA16 LYS 51 HG2 0.00 -0.13 0.06 -0.04 1.46 1.35 1x4jA16 LYS 51 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1x4jA16 LYS 51 HD2 -0.15 0.02 0.01 -0.04 1.69 1.53 1x4jA16 LYS 51 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.66 1x4jA16 LYS 51 HE2 -0.14 -0.07 0.04 -0.04 2.99 2.77 1x4jA16 LYS 51 HE3 -0.15 0.05 0.01 -0.04 2.99 2.86 1x4jA16 CYS 52 H 0.16 -0.05 0.05 -0.55 8.50 8.10 1x4jA16 CYS 52 HA 0.11 0.15 0.43 -0.75 4.58 4.52 1x4jA16 CYS 52 HB2 0.25 -0.22 0.34 -0.04 2.97 3.29 1x4jA16 CYS 52 HB3 0.14 0.05 0.10 -0.04 2.97 3.22 1x4jA16 VAL 53 H 0.16 0.17 0.12 -0.55 8.24 8.14 1x4jA16 VAL 53 HA 0.05 0.02 0.36 -0.75 4.13 3.82 1x4jA16 VAL 53 HB 0.04 -0.15 0.06 -0.04 2.12 2.03 1x4jA16 VAL 53 HG13 0.07 0.05 -0.27 -0.04 0.97 0.79 1x4jA16 VAL 53 HG23 -0.16 0.02 -0.08 -0.04 0.95 0.69 1x4jA16 ASP 54 H 0.09 0.12 -0.76 -0.55 8.40 7.30 1x4jA16 ASP 54 HA 0.05 0.00 0.30 -0.75 4.63 4.22 1x4jA16 ASP 54 HB2 0.04 0.06 0.14 -0.04 2.71 2.90 1x4jA16 ASP 54 HB3 0.06 0.12 0.15 -0.04 2.70 2.98 1x4jA16 LYS 55 H 0.09 0.47 -0.12 -0.55 8.42 8.31 1x4jA16 LYS 55 HA 0.04 0.08 0.54 -0.75 4.32 4.22 1x4jA16 LYS 55 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 1x4jA16 LYS 55 HB3 0.11 0.05 0.23 -0.04 1.79 2.14 1x4jA16 LYS 55 HG2 0.08 -0.00 -0.28 -0.04 1.46 1.23 1x4jA16 LYS 55 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 1x4jA16 LYS 55 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.68 1x4jA16 LYS 55 HD3 0.08 -0.04 -0.00 -0.04 1.68 1.68 1x4jA16 LYS 55 HE2 0.09 -0.00 -0.05 -0.04 2.99 2.99 1x4jA16 LYS 55 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1x4jA16 TRP 56 H 0.25 0.55 0.03 -0.55 7.97 8.26 1x4jA16 TRP 56 HA -0.02 0.01 0.41 -0.75 4.62 4.27 1x4jA16 TRP 56 HB2 -0.02 -0.07 0.07 -0.04 3.23 3.16 1x4jA16 TRP 56 HB3 -0.07 -0.01 0.19 -0.04 3.23 3.29 1x4jA16 TRP 56 HD1 -0.13 0.03 -0.02 -0.04 7.22 7.05 1x4jA16 TRP 56 HE1 -0.06 0.24 -0.09 -0.04 10.20 10.24 1x4jA16 TRP 56 HE3 -0.00 -0.02 0.03 -0.04 7.59 7.55 1x4jA16 TRP 56 HZ2 -0.01 0.01 -0.13 -0.04 7.44 7.27 1x4jA16 TRP 56 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 1x4jA16 TRP 56 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.16 1x4jA16 LEU 57 H 0.18 0.64 -0.02 -0.55 8.37 8.63 1x4jA16 LEU 57 HA -0.06 0.30 0.37 -0.75 4.35 4.21 1x4jA16 LEU 57 HB2 0.03 0.12 0.02 -0.04 1.64 1.77 1x4jA16 LEU 57 HB3 -0.00 -0.06 -0.06 -0.04 1.64 1.48 1x4jA16 LEU 57 HG 0.10 0.08 0.04 -0.04 1.64 1.81 1x4jA16 LEU 57 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1x4jA16 LEU 57 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1x4jA16 LYS 58 H -0.04 0.20 -0.76 -0.55 8.42 7.27 1x4jA16 LYS 58 HA -0.07 -0.01 0.36 -0.75 4.32 3.85 1x4jA16 LYS 58 HB2 -0.02 0.05 0.18 -0.04 1.87 2.04 1x4jA16 LYS 58 HB3 -0.06 0.03 0.08 -0.04 1.79 1.81 1x4jA16 LYS 58 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 1x4jA16 LYS 58 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.41 1x4jA16 LYS 58 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 1x4jA16 LYS 58 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1x4jA16 LYS 58 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1x4jA16 LYS 58 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1x4jA16 ALA 59 H -0.24 0.41 -0.03 -0.55 8.40 7.99 1x4jA16 ALA 59 HA -0.19 0.03 0.62 -0.75 4.34 4.05 1x4jA16 ALA 59 HB3 -0.37 -0.03 0.12 -0.04 1.41 1.08 1x4jA16 ASN 60 H -0.72 0.69 0.07 -0.55 8.53 8.03 1x4jA16 ASN 60 HA -0.27 0.15 0.89 -0.75 4.76 4.77 1x4jA16 ASN 60 HB2 -1.27 -0.03 0.03 -0.04 2.88 1.57 1x4jA16 ASN 60 HB3 -0.23 -0.06 -0.07 -0.04 2.79 2.39 1x4jA16 ASN 60 HD21 -1.63 -0.04 -0.09 -0.04 7.03 5.23 1x4jA16 ASN 60 HD22 -0.42 0.00 -0.10 -0.04 7.74 7.18 1x4jA16 ARG 61 H -0.11 0.17 0.05 -0.55 8.46 8.02 1x4jA16 ARG 61 HA -0.04 0.13 0.56 -0.75 4.34 4.23 1x4jA16 ARG 61 HB2 -0.02 0.01 0.04 -0.04 1.90 1.90 1x4jA16 ARG 61 HB3 -0.05 0.16 0.09 -0.04 1.80 1.95 1x4jA16 ARG 61 HG2 -0.01 -0.08 -0.06 -0.04 1.67 1.48 1x4jA16 ARG 61 HG3 -0.01 0.06 0.10 -0.04 1.67 1.77 1x4jA16 ARG 61 HD2 -0.05 0.10 0.06 -0.04 3.22 3.29 1x4jA16 ARG 61 HD3 -0.06 -0.07 0.07 -0.04 3.22 3.12 1x4jA16 THR 62 H 0.03 0.37 -0.92 -0.55 8.28 7.21 1x4jA16 THR 62 HA 0.08 0.02 0.83 -0.75 4.39 4.57 1x4jA16 THR 62 HB 0.12 0.04 -0.06 -0.04 4.32 4.38 1x4jA16 THR 62 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 1x4jA16 CYS 63 H 0.13 0.61 -0.06 -0.55 8.50 8.63 1x4jA16 CYS 63 HA 0.01 0.21 0.64 -0.75 4.58 4.69 1x4jA16 CYS 63 HB2 0.12 0.09 -0.09 -0.04 2.97 3.05 1x4jA16 CYS 63 HB3 0.14 -0.24 0.04 -0.04 2.97 2.88 1x4jA16 PRO 64 HA -0.01 0.17 0.32 -0.51 4.44 4.41 1x4jA16 PRO 64 HB2 -0.73 0.05 0.05 -0.04 2.28 1.61 1x4jA16 PRO 64 HB3 -2.24 0.09 0.08 -0.04 2.02 -0.09 1x4jA16 PRO 64 HG2 -0.40 -0.06 -0.03 -0.04 2.03 1.51 1x4jA16 PRO 64 HG3 -1.45 0.01 0.05 -0.04 2.03 0.60 1x4jA16 PRO 64 HD2 -0.49 -0.01 0.20 -0.04 3.68 3.34 1x4jA16 PRO 64 HD3 -0.42 0.39 0.24 -0.04 3.65 3.82 1x4jA16 ILE 65 H 0.02 -0.14 -0.97 -0.55 8.25 6.61 1x4jA16 ILE 65 HA -0.07 0.29 0.92 -0.75 4.18 4.57 1x4jA16 ILE 65 HB -0.16 -0.14 0.08 -0.04 1.89 1.63 1x4jA16 ILE 65 HG12 -0.10 0.09 -0.12 -0.04 1.49 1.32 1x4jA16 ILE 65 HG13 0.21 -0.11 -0.15 -0.04 1.21 1.13 1x4jA16 ILE 65 HG23 -0.37 0.04 -0.09 -0.04 0.93 0.46 1x4jA16 ILE 65 HD13 -0.52 -0.00 0.04 -0.04 0.88 0.35 1x4jA16 CYS 66 H 0.15 -0.00 0.03 -0.55 8.50 8.13 1x4jA16 CYS 66 HA 0.09 0.29 0.78 -0.75 4.58 4.98 1x4jA16 CYS 66 HB2 0.12 0.08 0.18 -0.04 2.97 3.31 1x4jA16 CYS 66 HB3 0.29 0.05 0.03 -0.04 2.97 3.30 1x4jA16 ARG 67 H 0.09 0.14 -0.43 -0.55 8.46 7.70 1x4jA16 ARG 67 HA 0.12 0.20 0.31 -0.75 4.34 4.22 1x4jA16 ARG 67 HB2 0.07 0.07 -0.27 -0.04 1.90 1.73 1x4jA16 ARG 67 HB3 0.07 -0.01 0.15 -0.04 1.80 1.97 1x4jA16 ARG 67 HG2 0.08 0.01 -0.15 -0.04 1.67 1.57 1x4jA16 ARG 67 HG3 0.06 -0.01 -0.10 -0.04 1.67 1.59 1x4jA16 ARG 67 HD2 0.13 0.01 -0.04 -0.04 3.22 3.29 1x4jA16 ARG 67 HD3 0.11 0.00 -0.06 -0.04 3.22 3.23 1x4jA16 ALA 68 H 0.12 -0.25 -0.83 -0.55 8.40 6.89 1x4jA16 ALA 68 HA 0.06 0.20 0.44 -0.75 4.34 4.28 1x4jA16 ALA 68 HB3 0.09 -0.02 0.03 -0.04 1.41 1.46 1x4jA16 ASP 69 H 0.05 0.19 0.11 -0.55 8.40 8.20 1x4jA16 ASP 69 HA 0.05 0.23 1.03 -0.75 4.63 5.18 1x4jA16 ASP 69 HB2 0.03 0.11 0.06 -0.04 2.71 2.86 1x4jA16 ASP 69 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1x4jA16 SER 70 H 0.04 0.33 0.08 -0.55 8.46 8.36 1x4jA16 SER 70 HA 0.04 0.06 0.58 -0.75 4.49 4.42 1x4jA16 SER 70 HB2 0.03 0.08 -0.08 -0.04 3.95 3.95 1x4jA16 SER 70 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.87 1x4jA16 GLY 71 H 0.02 0.30 0.07 -0.55 8.43 8.27 1x4jA16 GLY 71 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1x4jA16 GLY 71 HA3 0.01 0.04 0.41 -0.51 4.01 3.97 1x4jA16 PRO 72 HA -0.00 0.13 0.44 -0.51 4.44 4.50 1x4jA16 PRO 72 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 1x4jA16 PRO 72 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1x4jA16 PRO 72 HG2 -0.00 -0.08 0.13 -0.04 2.03 2.04 1x4jA16 PRO 72 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1x4jA16 PRO 72 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1x4jA16 PRO 72 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1x4jA16 SER 73 H -0.00 0.08 -0.06 -0.55 8.46 7.93 1x4jA16 SER 73 HA -0.01 -0.02 0.20 -0.75 4.49 3.91 1x4jA16 SER 73 HB2 -0.02 0.07 -0.38 -0.04 3.95 3.58 1x4jA16 SER 73 HB3 -0.03 0.15 0.10 -0.04 3.93 4.11 1x4jA16 SER 74 H -0.01 0.01 -0.35 -0.55 8.46 7.56 1x4jA16 SER 74 HA -0.02 0.23 0.93 -0.75 4.49 4.86 1x4jA16 SER 74 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.91 1x4jA16 SER 74 HB3 -0.01 0.13 -0.08 -0.04 3.93 3.93 1x4jA16 GLY 75 H -0.02 0.28 -0.06 -0.55 8.43 8.08 1x4jA16 GLY 75 HA2 -0.01 0.09 0.19 -0.51 4.01 3.76 1x4jA16 GLY 75 HA3 -0.01 0.07 0.18 -0.51 4.01 3.74