============================================================================= 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 -6.771 6.064 8.598 -99.200 -91.000 PHE 14 1.000 -1.868 11.596 6.911 -99.200 -91.000 HIS 19 0.900 -1.946 13.067 12.773 -99.200 -91.000 PHE 33 1.000 1.401 5.330 6.681 -99.200 -91.000 HIS 46 0.900 3.462 -1.538 14.716 -99.200 -91.000 PHE 48 1.000 2.684 -1.502 8.810 -99.200 -91.000 HIS 49 0.900 2.169 4.417 2.002 -99.200 -91.000 TRP 56 1.040 5.786 -7.398 5.127 -99.200 -91.000 TRP6 56 1.020 8.143 -7.380 5.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4jA2 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 1x4jA2 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.59 1x4jA2 SER 2 H -0.00 0.10 0.01 -0.55 8.46 8.02 1x4jA2 SER 2 HA 0.00 -0.05 0.35 -0.75 4.49 4.03 1x4jA2 SER 2 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 1x4jA2 SER 2 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1x4jA2 SER 3 H 0.00 0.15 0.33 -0.55 8.46 8.40 1x4jA2 SER 3 HA 0.00 0.10 0.33 -0.75 4.49 4.17 1x4jA2 SER 3 HB2 0.00 0.02 0.06 -0.04 3.95 3.98 1x4jA2 SER 3 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 1x4jA2 GLY 4 H 0.00 -0.12 -0.26 -0.55 8.43 7.51 1x4jA2 GLY 4 HA2 0.00 0.26 0.73 -0.51 4.01 4.48 1x4jA2 GLY 4 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 1x4jA2 SER 5 H 0.00 0.03 0.10 -0.55 8.46 8.04 1x4jA2 SER 5 HA 0.00 -0.01 0.31 -0.75 4.49 4.05 1x4jA2 SER 5 HB2 0.00 0.20 -0.31 -0.04 3.95 3.81 1x4jA2 SER 5 HB3 0.00 0.02 0.24 -0.04 3.93 4.15 1x4jA2 SER 6 H 0.01 0.10 -0.15 -0.55 8.46 7.87 1x4jA2 SER 6 HA 0.01 0.06 0.51 -0.75 4.49 4.32 1x4jA2 SER 6 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 1x4jA2 SER 6 HB3 0.01 0.22 -0.21 -0.04 3.93 3.90 1x4jA2 GLY 7 H 0.01 0.18 -0.02 -0.55 8.43 8.05 1x4jA2 GLY 7 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1x4jA2 GLY 7 HA3 0.01 0.15 0.66 -0.51 4.01 4.32 1x4jA2 GLN 8 H 0.01 0.18 -0.03 -0.55 8.47 8.09 1x4jA2 GLN 8 HA 0.02 0.13 0.75 -0.75 4.36 4.50 1x4jA2 GLN 8 HB2 0.02 -0.04 -0.03 -0.04 2.15 2.05 1x4jA2 GLN 8 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 1x4jA2 GLN 8 HG2 0.01 0.18 -0.02 -0.04 2.40 2.54 1x4jA2 GLN 8 HG3 0.01 -0.07 -0.38 -0.04 2.39 1.91 1x4jA2 GLN 8 HE21 0.01 0.05 -0.04 -0.04 6.97 6.95 1x4jA2 GLN 8 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1x4jA2 LEU 9 H 0.03 0.10 0.08 -0.55 8.37 8.03 1x4jA2 LEU 9 HA 0.03 0.07 0.38 -0.75 4.35 4.07 1x4jA2 LEU 9 HB2 0.04 -0.08 0.04 -0.04 1.64 1.60 1x4jA2 LEU 9 HB3 0.05 0.11 0.10 -0.04 1.64 1.85 1x4jA2 LEU 9 HG 0.03 -0.06 0.03 -0.04 1.64 1.60 1x4jA2 LEU 9 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1x4jA2 LEU 9 HD23 0.04 0.09 0.03 -0.04 0.89 1.01 1x4jA2 PRO 10 HA 0.04 0.06 0.47 -0.51 4.44 4.50 1x4jA2 PRO 10 HB2 0.04 0.02 -0.05 -0.04 2.28 2.26 1x4jA2 PRO 10 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1x4jA2 PRO 10 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 1x4jA2 PRO 10 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1x4jA2 PRO 10 HD2 0.04 0.10 0.25 -0.04 3.68 4.02 1x4jA2 PRO 10 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1x4jA2 SER 11 H 0.05 0.16 0.20 -0.55 8.46 8.32 1x4jA2 SER 11 HA 0.07 0.23 0.99 -0.75 4.49 5.03 1x4jA2 SER 11 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 1x4jA2 SER 11 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 1x4jA2 TYR 12 H 0.00 0.31 0.27 -0.55 8.29 8.32 1x4jA2 TYR 12 HA 0.00 0.13 0.69 -0.75 4.56 4.63 1x4jA2 TYR 12 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 1x4jA2 TYR 12 HB3 -0.01 0.03 -0.32 -0.04 2.98 2.63 1x4jA2 TYR 12 HD2 -0.03 0.12 -0.18 -0.04 7.15 7.01 1x4jA2 TYR 12 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.53 1x4jA2 ARG 13 H 0.08 0.18 0.12 -0.55 8.46 8.29 1x4jA2 ARG 13 HA -0.16 0.27 0.76 -0.75 4.34 4.45 1x4jA2 ARG 13 HB2 0.04 0.03 0.13 -0.04 1.90 2.05 1x4jA2 ARG 13 HB3 0.02 -0.06 0.02 -0.04 1.80 1.75 1x4jA2 ARG 13 HG2 -0.02 -0.03 -0.29 -0.04 1.67 1.29 1x4jA2 ARG 13 HG3 0.00 -0.01 -0.11 -0.04 1.67 1.51 1x4jA2 ARG 13 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.06 1x4jA2 ARG 13 HD3 0.01 0.03 -0.10 -0.04 3.22 3.12 1x4jA2 PHE 14 H -0.04 0.42 0.26 -0.55 8.34 8.44 1x4jA2 PHE 14 HA 0.07 0.00 0.31 -0.75 4.62 4.25 1x4jA2 PHE 14 HB2 -0.07 -0.00 0.03 -0.04 3.15 3.06 1x4jA2 PHE 14 HB3 -0.01 0.09 0.04 -0.04 3.06 3.14 1x4jA2 PHE 14 HD2 0.05 -0.13 -0.35 -0.04 7.28 6.80 1x4jA2 PHE 14 HE2 -0.03 -0.06 -0.13 -0.04 7.38 7.12 1x4jA2 PHE 14 HZ -0.18 -0.00 -0.11 -0.04 7.32 6.99 1x4jA2 ASN 15 H -0.69 0.18 0.10 -0.55 8.53 7.57 1x4jA2 ASN 15 HA 0.02 0.18 0.92 -0.75 4.76 5.12 1x4jA2 ASN 15 HB2 -0.09 0.08 0.21 -0.04 2.88 3.03 1x4jA2 ASN 15 HB3 -0.03 -0.09 0.11 -0.04 2.79 2.74 1x4jA2 ASN 15 HD21 0.04 -0.06 0.09 -0.04 7.03 7.05 1x4jA2 ASN 15 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1x4jA2 PRO 16 HA -0.03 0.11 0.33 -0.51 4.44 4.34 1x4jA2 PRO 16 HB2 0.10 0.07 0.05 -0.04 2.28 2.46 1x4jA2 PRO 16 HB3 0.26 0.02 0.07 -0.04 2.02 2.34 1x4jA2 PRO 16 HG2 0.08 0.06 -0.02 -0.04 2.03 2.11 1x4jA2 PRO 16 HG3 0.14 0.03 0.04 -0.04 2.03 2.20 1x4jA2 PRO 16 HD2 0.09 0.12 0.22 -0.04 3.68 4.07 1x4jA2 PRO 16 HD3 0.34 0.11 0.02 -0.04 3.65 4.08 1x4jA2 ASN 17 H -0.02 -0.05 -0.78 -0.55 8.53 7.13 1x4jA2 ASN 17 HA 0.03 0.12 0.52 -0.75 4.76 4.67 1x4jA2 ASN 17 HB2 0.00 -0.02 0.06 -0.04 2.88 2.88 1x4jA2 ASN 17 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 1x4jA2 ASN 17 HD21 0.02 -0.12 -0.01 -0.04 7.03 6.88 1x4jA2 ASN 17 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1x4jA2 ASN 18 H 0.01 0.20 -0.07 -0.55 8.53 8.12 1x4jA2 ASN 18 HA 0.12 0.08 0.39 -0.75 4.76 4.60 1x4jA2 ASN 18 HB2 0.01 0.21 -0.07 -0.04 2.88 2.99 1x4jA2 ASN 18 HB3 0.00 -0.08 -0.11 -0.04 2.79 2.57 1x4jA2 ASN 18 HD21 -0.03 0.07 0.04 -0.04 7.03 7.07 1x4jA2 ASN 18 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.58 1x4jA2 HIS 19 H -0.10 0.27 0.05 -0.55 8.41 8.08 1x4jA2 HIS 19 HA -0.12 0.10 0.82 -0.75 4.63 4.67 1x4jA2 HIS 19 HB2 -0.09 0.02 -0.07 -0.04 3.26 3.09 1x4jA2 HIS 19 HB3 -0.21 0.04 -0.04 -0.04 3.20 2.94 1x4jA2 HIS 19 HD2 0.03 0.14 0.05 -0.04 6.97 7.15 1x4jA2 HIS 19 HE1 0.01 0.07 -0.08 -0.04 7.75 7.70 1x4jA2 GLN 20 H -0.06 0.13 0.08 -0.55 8.47 8.07 1x4jA2 GLN 20 HA -0.08 0.07 0.33 -0.75 4.36 3.92 1x4jA2 GLN 20 HB2 -0.08 0.02 0.14 -0.04 2.15 2.19 1x4jA2 GLN 20 HB3 -0.06 -0.12 0.14 -0.04 2.02 1.94 1x4jA2 GLN 20 HG2 -0.05 0.01 -0.13 -0.04 2.40 2.19 1x4jA2 GLN 20 HG3 -0.06 0.02 0.02 -0.04 2.39 2.33 1x4jA2 GLN 20 HE21 -0.06 0.00 0.01 -0.04 6.97 6.87 1x4jA2 GLN 20 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.61 1x4jA2 SER 21 H -0.02 0.05 -0.07 -0.55 8.46 7.87 1x4jA2 SER 21 HA -0.04 0.19 0.80 -0.75 4.49 4.69 1x4jA2 SER 21 HB2 0.03 -0.09 -0.02 -0.04 3.95 3.83 1x4jA2 SER 21 HB3 -0.01 0.09 0.02 -0.04 3.93 3.98 1x4jA2 GLU 22 H -0.03 0.22 0.14 -0.55 8.60 8.38 1x4jA2 GLU 22 HA 0.10 0.18 0.62 -0.75 4.29 4.44 1x4jA2 GLU 22 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1x4jA2 GLU 22 HB3 -0.12 0.08 0.08 -0.04 1.99 1.99 1x4jA2 GLU 22 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.20 1x4jA2 GLU 22 HG3 0.02 0.00 -0.10 -0.04 2.34 2.22 1x4jA2 GLN 23 H 0.06 0.02 -0.50 -0.55 8.47 7.51 1x4jA2 GLN 23 HA 0.05 0.24 0.69 -0.75 4.36 4.59 1x4jA2 GLN 23 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1x4jA2 GLN 23 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 1x4jA2 GLN 23 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 1x4jA2 GLN 23 HG3 0.06 -0.02 -0.09 -0.04 2.39 2.30 1x4jA2 GLN 23 HE21 0.07 -0.09 0.12 -0.04 6.97 7.02 1x4jA2 GLN 23 HE22 0.16 0.06 0.09 -0.04 7.69 7.96 1x4jA2 THR 24 H 0.17 0.25 -0.65 -0.55 8.28 7.50 1x4jA2 THR 24 HA 0.26 0.03 0.52 -0.75 4.39 4.45 1x4jA2 THR 24 HB 0.62 -0.05 -0.02 -0.04 4.32 4.83 1x4jA2 THR 24 HG23 0.26 0.00 -0.06 -0.04 1.22 1.38 1x4jA2 LEU 25 H 0.07 0.33 0.25 -0.55 8.37 8.48 1x4jA2 LEU 25 HA -0.53 0.08 0.61 -0.75 4.35 3.75 1x4jA2 LEU 25 HB2 -0.12 0.08 -0.37 -0.04 1.64 1.18 1x4jA2 LEU 25 HB3 -0.14 0.03 -0.12 -0.04 1.64 1.36 1x4jA2 LEU 25 HG -0.24 -0.09 -0.25 -0.04 1.64 1.02 1x4jA2 LEU 25 HD13 -0.10 0.03 -0.16 -0.04 0.93 0.66 1x4jA2 LEU 25 HD23 -0.16 0.01 -0.54 -0.04 0.89 0.15 1x4jA2 CYS 26 H -0.57 0.29 -0.19 -0.55 8.50 7.48 1x4jA2 CYS 26 HA -0.12 0.23 0.94 -0.75 4.58 4.88 1x4jA2 CYS 26 HB2 -0.61 0.05 0.01 -0.04 2.97 2.38 1x4jA2 CYS 26 HB3 -0.24 0.11 0.22 -0.04 2.97 3.02 1x4jA2 VAL 27 H -0.12 0.34 0.13 -0.55 8.24 8.04 1x4jA2 VAL 27 HA -0.09 0.12 0.34 -0.75 4.13 3.75 1x4jA2 VAL 27 HB -0.07 0.01 0.08 -0.04 2.12 2.10 1x4jA2 VAL 27 HG13 -0.05 -0.06 -0.23 -0.04 0.97 0.58 1x4jA2 VAL 27 HG23 -0.11 0.04 0.03 -0.04 0.95 0.88 1x4jA2 VAL 28 H 0.08 -0.03 -0.19 -0.55 8.24 7.54 1x4jA2 VAL 28 HA -0.18 0.16 0.37 -0.75 4.13 3.72 1x4jA2 VAL 28 HB 0.11 -0.17 0.12 -0.04 2.12 2.13 1x4jA2 VAL 28 HG13 0.09 0.04 -0.08 -0.04 0.97 0.98 1x4jA2 VAL 28 HG23 -0.06 -0.03 0.05 -0.04 0.95 0.87 1x4jA2 CYS 29 H 0.05 -0.03 -0.14 -0.55 8.50 7.84 1x4jA2 CYS 29 HA 0.01 0.28 0.81 -0.75 4.58 4.93 1x4jA2 CYS 29 HB2 0.02 0.07 0.13 -0.04 2.97 3.16 1x4jA2 CYS 29 HB3 0.06 -0.06 0.00 -0.04 2.97 2.93 1x4jA2 MET 30 H -0.04 0.14 -0.58 -0.55 8.47 7.44 1x4jA2 MET 30 HA -0.09 -0.01 0.23 -0.75 4.52 3.90 1x4jA2 MET 30 HB2 -0.04 0.05 -0.09 -0.04 2.15 2.04 1x4jA2 MET 30 HB3 -0.06 -0.06 0.13 -0.04 2.03 2.00 1x4jA2 MET 30 HG2 -0.06 0.08 0.07 -0.04 2.63 2.68 1x4jA2 MET 30 HG3 -0.03 0.04 -0.11 -0.04 2.56 2.41 1x4jA2 MET 30 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.00 1x4jA2 CYS 31 H -0.13 0.13 -0.22 -0.55 8.50 7.73 1x4jA2 CYS 31 HA -0.12 0.15 0.83 -0.75 4.58 4.69 1x4jA2 CYS 31 HB2 -0.03 0.28 -0.14 -0.04 2.97 3.03 1x4jA2 CYS 31 HB3 0.02 -0.16 -0.04 -0.04 2.97 2.75 1x4jA2 ASP 32 H -0.18 0.18 0.10 -0.55 8.40 7.95 1x4jA2 ASP 32 HA -0.63 -0.02 0.45 -0.75 4.63 3.68 1x4jA2 ASP 32 HB2 -0.18 -0.01 0.00 -0.04 2.71 2.47 1x4jA2 ASP 32 HB3 -0.21 0.13 0.06 -0.04 2.70 2.64 1x4jA2 PHE 33 H -0.80 0.13 0.02 -0.55 8.34 7.14 1x4jA2 PHE 33 HA -0.00 0.03 0.50 -0.75 4.62 4.40 1x4jA2 PHE 33 HB2 -0.12 0.01 -0.01 -0.04 3.15 2.99 1x4jA2 PHE 33 HB3 -0.12 0.02 -0.01 -0.04 3.06 2.91 1x4jA2 PHE 33 HD2 -0.70 0.01 -0.16 -0.04 7.28 6.40 1x4jA2 PHE 33 HE2 -0.25 -0.20 -0.29 -0.04 7.38 6.60 1x4jA2 PHE 33 HZ -0.34 0.49 -0.76 -0.04 7.32 6.67 1x4jA2 GLU 34 H 0.01 0.07 0.12 -0.55 8.60 8.26 1x4jA2 GLU 34 HA -0.44 0.12 0.52 -0.75 4.29 3.74 1x4jA2 GLU 34 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.04 1x4jA2 GLU 34 HB3 -0.09 0.03 0.09 -0.04 1.99 1.98 1x4jA2 GLU 34 HG2 -0.14 0.01 -0.03 -0.04 2.34 2.14 1x4jA2 GLU 34 HG3 -0.09 0.04 -0.01 -0.04 2.34 2.24 1x4jA2 SER 35 H -0.10 0.09 0.09 -0.55 8.46 7.99 1x4jA2 SER 35 HA 0.33 0.12 0.38 -0.75 4.49 4.57 1x4jA2 SER 35 HB2 0.15 0.03 0.10 -0.04 3.95 4.19 1x4jA2 SER 35 HB3 0.22 -0.02 0.06 -0.04 3.93 4.15 1x4jA2 ARG 36 H 0.12 0.35 0.16 -0.55 8.46 8.54 1x4jA2 ARG 36 HA 0.04 0.00 0.32 -0.75 4.34 3.95 1x4jA2 ARG 36 HB2 0.03 0.19 -0.16 -0.04 1.90 1.91 1x4jA2 ARG 36 HB3 0.02 -0.02 0.23 -0.04 1.80 1.99 1x4jA2 ARG 36 HG2 0.02 0.01 -0.01 -0.04 1.67 1.66 1x4jA2 ARG 36 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1x4jA2 ARG 36 HD2 0.07 -0.10 -0.10 -0.04 3.22 3.05 1x4jA2 ARG 36 HD3 0.04 0.03 -0.19 -0.04 3.22 3.06 1x4jA2 GLN 37 H 0.04 0.08 -0.04 -0.55 8.47 8.00 1x4jA2 GLN 37 HA 0.01 0.12 0.74 -0.75 4.36 4.48 1x4jA2 GLN 37 HB2 0.06 0.10 -0.07 -0.04 2.15 2.19 1x4jA2 GLN 37 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 1x4jA2 GLN 37 HG2 0.01 0.21 -0.20 -0.04 2.40 2.37 1x4jA2 GLN 37 HG3 0.01 0.25 -0.70 -0.04 2.39 1.91 1x4jA2 GLN 37 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1x4jA2 GLN 37 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 1x4jA2 LEU 38 H -0.01 0.16 0.11 -0.55 8.37 8.09 1x4jA2 LEU 38 HA -0.12 0.18 0.53 -0.75 4.35 4.18 1x4jA2 LEU 38 HB2 -0.02 0.02 0.07 -0.04 1.64 1.68 1x4jA2 LEU 38 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.65 1x4jA2 LEU 38 HG -0.03 0.03 -0.16 -0.04 1.64 1.44 1x4jA2 LEU 38 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1x4jA2 LEU 38 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1x4jA2 LEU 39 H -0.30 0.47 0.41 -0.55 8.37 8.40 1x4jA2 LEU 39 HA -0.12 -0.07 1.13 -0.75 4.35 4.53 1x4jA2 LEU 39 HB2 -0.54 0.00 0.09 -0.04 1.64 1.16 1x4jA2 LEU 39 HB3 -0.59 0.13 0.16 -0.04 1.64 1.30 1x4jA2 LEU 39 HG -0.33 0.17 0.01 -0.04 1.64 1.45 1x4jA2 LEU 39 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1x4jA2 LEU 39 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 1x4jA2 ARG 40 H -0.03 0.19 0.03 -0.55 8.46 8.09 1x4jA2 ARG 40 HA 0.05 0.29 0.92 -0.75 4.34 4.84 1x4jA2 ARG 40 HB2 0.08 -0.14 -0.11 -0.04 1.90 1.69 1x4jA2 ARG 40 HB3 0.08 0.07 -0.17 -0.04 1.80 1.74 1x4jA2 ARG 40 HG2 0.03 -0.02 -0.26 -0.04 1.67 1.37 1x4jA2 ARG 40 HG3 0.05 0.02 -0.11 -0.04 1.67 1.59 1x4jA2 ARG 40 HD2 0.04 0.00 -0.10 -0.04 3.22 3.13 1x4jA2 ARG 40 HD3 0.05 0.05 -0.07 -0.04 3.22 3.21 1x4jA2 VAL 41 H 0.09 0.31 0.13 -0.55 8.24 8.23 1x4jA2 VAL 41 HA 0.15 0.20 0.92 -0.75 4.13 4.64 1x4jA2 VAL 41 HB 0.07 0.04 0.15 -0.04 2.12 2.35 1x4jA2 VAL 41 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1x4jA2 VAL 41 HG23 0.11 -0.03 -0.13 -0.04 0.95 0.86 1x4jA2 LEU 42 H 0.35 0.65 0.34 -0.55 8.37 9.17 1x4jA2 LEU 42 HA 0.11 0.14 0.38 -0.75 4.35 4.22 1x4jA2 LEU 42 HB2 0.43 -0.05 0.15 -0.04 1.64 2.13 1x4jA2 LEU 42 HB3 0.16 -0.00 0.06 -0.04 1.64 1.81 1x4jA2 LEU 42 HG -0.01 0.02 0.01 -0.04 1.64 1.62 1x4jA2 LEU 42 HD13 -0.12 0.00 -0.00 -0.04 0.93 0.77 1x4jA2 LEU 42 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1x4jA2 PRO 43 HA 0.03 0.12 0.43 -0.51 4.44 4.52 1x4jA2 PRO 43 HB2 0.02 0.07 0.13 -0.04 2.28 2.47 1x4jA2 PRO 43 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 1x4jA2 PRO 43 HG2 0.04 0.04 -0.01 -0.04 2.03 2.06 1x4jA2 PRO 43 HG3 0.04 0.22 0.15 -0.04 2.03 2.40 1x4jA2 PRO 43 HD2 0.07 0.01 0.18 -0.04 3.68 3.90 1x4jA2 PRO 43 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 1x4jA2 CYS 44 H 0.06 -0.06 -0.93 -0.55 8.50 7.02 1x4jA2 CYS 44 HA -0.03 0.28 0.80 -0.75 4.58 4.88 1x4jA2 CYS 44 HB2 -0.06 0.02 0.09 -0.04 2.97 2.98 1x4jA2 CYS 44 HB3 0.04 0.07 -0.07 -0.04 2.97 2.97 1x4jA2 ASN 45 H -0.02 0.34 -0.24 -0.55 8.53 8.07 1x4jA2 ASN 45 HA -0.04 0.04 0.25 -0.75 4.76 4.27 1x4jA2 ASN 45 HB2 -0.19 0.20 0.34 -0.04 2.88 3.19 1x4jA2 ASN 45 HB3 -0.08 -0.06 0.13 -0.04 2.79 2.74 1x4jA2 ASN 45 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 1x4jA2 ASN 45 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 1x4jA2 HIS 46 H 0.11 0.21 0.01 -0.55 8.41 8.20 1x4jA2 HIS 46 HA -0.05 0.21 0.87 -0.75 4.63 4.90 1x4jA2 HIS 46 HB2 0.35 -0.13 -0.04 -0.04 3.26 3.40 1x4jA2 HIS 46 HB3 -0.10 0.05 -0.02 -0.04 3.20 3.08 1x4jA2 HIS 46 HD2 -0.03 0.05 0.16 -0.04 6.97 7.10 1x4jA2 HIS 46 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.70 1x4jA2 GLU 47 H -0.10 0.21 0.19 -0.55 8.60 8.35 1x4jA2 GLU 47 HA -0.07 0.14 0.74 -0.75 4.29 4.35 1x4jA2 GLU 47 HB2 0.07 -0.02 0.10 -0.04 2.09 2.20 1x4jA2 GLU 47 HB3 -0.47 0.02 0.00 -0.04 1.99 1.50 1x4jA2 GLU 47 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1x4jA2 GLU 47 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1x4jA2 PHE 48 H -0.17 0.32 0.21 -0.55 8.34 8.15 1x4jA2 PHE 48 HA 0.30 0.11 0.70 -0.75 4.62 4.97 1x4jA2 PHE 48 HB2 0.02 0.18 0.03 -0.04 3.15 3.34 1x4jA2 PHE 48 HB3 0.06 -0.25 0.23 -0.04 3.06 3.06 1x4jA2 PHE 48 HD2 -0.00 -0.03 -0.01 -0.04 7.28 7.20 1x4jA2 PHE 48 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.22 1x4jA2 PHE 48 HZ -0.13 -0.07 -0.03 -0.04 7.32 7.04 1x4jA2 HIS 49 H 0.40 0.07 0.23 -0.55 8.41 8.56 1x4jA2 HIS 49 HA 0.11 0.29 0.94 -0.75 4.63 5.22 1x4jA2 HIS 49 HB2 0.19 -0.05 0.29 -0.04 3.26 3.65 1x4jA2 HIS 49 HB3 0.11 -0.17 0.16 -0.04 3.20 3.26 1x4jA2 HIS 49 HD2 0.16 0.09 0.05 -0.04 6.97 7.22 1x4jA2 HIS 49 HE1 -0.07 0.17 -0.19 -0.04 7.75 7.61 1x4jA2 ALA 50 H 0.11 0.50 0.34 -0.55 8.40 8.81 1x4jA2 ALA 50 HA 0.07 0.05 0.23 -0.75 4.34 3.93 1x4jA2 ALA 50 HB3 0.03 0.06 -0.07 -0.04 1.41 1.39 1x4jA2 LYS 51 H 0.12 -0.10 -0.75 -0.55 8.42 7.14 1x4jA2 LYS 51 HA 0.05 0.23 0.70 -0.75 4.32 4.55 1x4jA2 LYS 51 HB2 0.02 0.08 -0.00 -0.04 1.87 1.92 1x4jA2 LYS 51 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1x4jA2 LYS 51 HG2 0.01 -0.12 0.05 -0.04 1.46 1.36 1x4jA2 LYS 51 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1x4jA2 LYS 51 HD2 -0.17 0.02 0.01 -0.04 1.69 1.51 1x4jA2 LYS 51 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.64 1x4jA2 LYS 51 HE2 -0.12 -0.07 0.03 -0.04 2.99 2.79 1x4jA2 LYS 51 HE3 -0.15 0.06 0.01 -0.04 2.99 2.87 1x4jA2 CYS 52 H 0.16 -0.03 0.07 -0.55 8.50 8.15 1x4jA2 CYS 52 HA 0.12 0.15 0.44 -0.75 4.58 4.54 1x4jA2 CYS 52 HB2 0.26 -0.21 0.34 -0.04 2.97 3.32 1x4jA2 CYS 52 HB3 0.16 0.04 0.09 -0.04 2.97 3.21 1x4jA2 VAL 53 H 0.17 0.21 0.13 -0.55 8.24 8.20 1x4jA2 VAL 53 HA 0.05 0.02 0.38 -0.75 4.13 3.83 1x4jA2 VAL 53 HB 0.04 -0.14 0.07 -0.04 2.12 2.05 1x4jA2 VAL 53 HG13 0.08 0.09 -0.32 -0.04 0.97 0.78 1x4jA2 VAL 53 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.77 1x4jA2 ASP 54 H 0.10 0.09 -1.06 -0.55 8.40 6.98 1x4jA2 ASP 54 HA 0.06 0.04 0.41 -0.75 4.63 4.38 1x4jA2 ASP 54 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 1x4jA2 ASP 54 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 1x4jA2 LYS 55 H 0.10 0.53 0.04 -0.55 8.42 8.55 1x4jA2 LYS 55 HA 0.04 0.10 0.62 -0.75 4.32 4.33 1x4jA2 LYS 55 HB2 0.10 0.06 0.23 -0.04 1.87 2.21 1x4jA2 LYS 55 HB3 0.08 -0.04 0.03 -0.04 1.79 1.83 1x4jA2 LYS 55 HG2 0.03 -0.01 0.05 -0.04 1.46 1.50 1x4jA2 LYS 55 HG3 0.04 0.02 0.01 -0.04 1.46 1.50 1x4jA2 LYS 55 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1x4jA2 LYS 55 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1x4jA2 LYS 55 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1x4jA2 LYS 55 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1x4jA2 TRP 56 H 0.24 0.40 -0.13 -0.55 7.97 7.94 1x4jA2 TRP 56 HA -0.01 0.08 0.53 -0.75 4.62 4.46 1x4jA2 TRP 56 HB2 -0.02 -0.06 0.03 -0.04 3.23 3.15 1x4jA2 TRP 56 HB3 -0.06 -0.04 0.17 -0.04 3.23 3.25 1x4jA2 TRP 56 HD1 -0.11 0.02 0.01 -0.04 7.22 7.09 1x4jA2 TRP 56 HE1 -0.06 0.28 -0.11 -0.04 10.20 10.27 1x4jA2 TRP 56 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.55 1x4jA2 TRP 56 HZ2 -0.01 -0.00 -0.18 -0.04 7.44 7.21 1x4jA2 TRP 56 HZ3 0.00 0.03 0.00 -0.04 7.13 7.12 1x4jA2 TRP 56 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1x4jA2 LEU 57 H 0.22 0.50 0.06 -0.55 8.37 8.61 1x4jA2 LEU 57 HA -0.02 0.29 0.33 -0.75 4.35 4.20 1x4jA2 LEU 57 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 1x4jA2 LEU 57 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 1x4jA2 LEU 57 HG 0.14 0.04 0.15 -0.04 1.64 1.93 1x4jA2 LEU 57 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1x4jA2 LEU 57 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1x4jA2 LYS 58 H -0.03 0.15 -0.73 -0.55 8.42 7.26 1x4jA2 LYS 58 HA -0.06 -0.02 0.27 -0.75 4.32 3.76 1x4jA2 LYS 58 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 1x4jA2 LYS 58 HB3 -0.04 0.18 0.04 -0.04 1.79 1.93 1x4jA2 LYS 58 HG2 -0.06 0.03 -0.30 -0.04 1.46 1.09 1x4jA2 LYS 58 HG3 -0.04 -0.05 0.00 -0.04 1.46 1.33 1x4jA2 LYS 58 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 1x4jA2 LYS 58 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1x4jA2 LYS 58 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1x4jA2 LYS 58 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 1x4jA2 ALA 59 H -0.21 0.32 -0.17 -0.55 8.40 7.80 1x4jA2 ALA 59 HA -0.17 0.02 0.52 -0.75 4.34 3.95 1x4jA2 ALA 59 HB3 -0.33 -0.01 0.11 -0.04 1.41 1.14 1x4jA2 ASN 60 H -0.63 0.66 -0.05 -0.55 8.53 7.97 1x4jA2 ASN 60 HA -0.24 0.12 0.82 -0.75 4.76 4.70 1x4jA2 ASN 60 HB2 -1.11 -0.02 0.01 -0.04 2.88 1.71 1x4jA2 ASN 60 HB3 -0.24 -0.06 -0.10 -0.04 2.79 2.35 1x4jA2 ASN 60 HD21 -1.15 -0.03 -0.13 -0.04 7.03 5.68 1x4jA2 ASN 60 HD22 -0.37 0.01 -0.13 -0.04 7.74 7.20 1x4jA2 ARG 61 H -0.10 0.17 0.01 -0.55 8.46 7.99 1x4jA2 ARG 61 HA -0.02 0.14 0.53 -0.75 4.34 4.24 1x4jA2 ARG 61 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.94 1x4jA2 ARG 61 HB3 -0.01 -0.04 0.15 -0.04 1.80 1.86 1x4jA2 ARG 61 HG2 -0.04 0.12 -0.03 -0.04 1.67 1.68 1x4jA2 ARG 61 HG3 -0.06 0.05 0.02 -0.04 1.67 1.64 1x4jA2 ARG 61 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 1x4jA2 ARG 61 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1x4jA2 THR 62 H 0.07 0.73 -0.59 -0.55 8.28 7.94 1x4jA2 THR 62 HA 0.10 -0.02 0.68 -0.75 4.39 4.40 1x4jA2 THR 62 HB 0.13 -0.03 -0.28 -0.04 4.32 4.10 1x4jA2 THR 62 HG23 0.04 0.02 -0.44 -0.04 1.22 0.80 1x4jA2 CYS 63 H 0.13 0.36 -0.13 -0.55 8.50 8.31 1x4jA2 CYS 63 HA -0.04 0.20 0.66 -0.75 4.58 4.64 1x4jA2 CYS 63 HB2 0.10 0.17 0.07 -0.04 2.97 3.27 1x4jA2 CYS 63 HB3 0.13 -0.27 0.10 -0.04 2.97 2.89 1x4jA2 PRO 64 HA -0.15 0.16 0.31 -0.51 4.44 4.25 1x4jA2 PRO 64 HB2 -0.81 0.04 0.04 -0.04 2.28 1.52 1x4jA2 PRO 64 HB3 -2.81 0.09 0.08 -0.04 2.02 -0.66 1x4jA2 PRO 64 HG2 -0.42 -0.05 -0.01 -0.04 2.03 1.50 1x4jA2 PRO 64 HG3 -1.32 -0.00 0.07 -0.04 2.03 0.74 1x4jA2 PRO 64 HD2 -0.61 0.01 0.23 -0.04 3.68 3.27 1x4jA2 PRO 64 HD3 -0.67 0.38 0.27 -0.04 3.65 3.59 1x4jA2 ILE 65 H -0.02 -0.13 -1.03 -0.55 8.25 6.52 1x4jA2 ILE 65 HA -0.07 0.29 0.93 -0.75 4.18 4.58 1x4jA2 ILE 65 HB -0.17 -0.15 0.10 -0.04 1.89 1.63 1x4jA2 ILE 65 HG12 -0.10 0.09 -0.10 -0.04 1.49 1.33 1x4jA2 ILE 65 HG13 0.18 -0.12 -0.21 -0.04 1.21 1.02 1x4jA2 ILE 65 HG23 -0.30 0.04 -0.08 -0.04 0.93 0.54 1x4jA2 ILE 65 HD13 -0.53 0.01 0.02 -0.04 0.88 0.34 1x4jA2 CYS 66 H 0.13 0.04 0.04 -0.55 8.50 8.16 1x4jA2 CYS 66 HA 0.08 0.28 0.73 -0.75 4.58 4.92 1x4jA2 CYS 66 HB2 0.12 0.08 0.18 -0.04 2.97 3.30 1x4jA2 CYS 66 HB3 0.27 0.05 0.05 -0.04 2.97 3.30 1x4jA2 ARG 67 H 0.08 0.16 -0.54 -0.55 8.46 7.60 1x4jA2 ARG 67 HA 0.12 0.21 0.25 -0.75 4.34 4.17 1x4jA2 ARG 67 HB2 0.07 0.07 -0.30 -0.04 1.90 1.70 1x4jA2 ARG 67 HB3 0.08 -0.03 0.13 -0.04 1.80 1.93 1x4jA2 ARG 67 HG2 0.12 0.04 -0.06 -0.04 1.67 1.73 1x4jA2 ARG 67 HG3 0.07 0.04 -0.16 -0.04 1.67 1.58 1x4jA2 ARG 67 HD2 0.06 -0.00 -0.06 -0.04 3.22 3.17 1x4jA2 ARG 67 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.19 1x4jA2 ALA 68 H 0.11 -0.20 -0.91 -0.55 8.40 6.86 1x4jA2 ALA 68 HA 0.06 0.13 0.57 -0.75 4.34 4.35 1x4jA2 ALA 68 HB3 0.08 0.01 -0.01 -0.04 1.41 1.45 1x4jA2 ASP 69 H 0.05 0.19 0.18 -0.55 8.40 8.26 1x4jA2 ASP 69 HA 0.05 0.04 0.48 -0.75 4.63 4.45 1x4jA2 ASP 69 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 1x4jA2 ASP 69 HB3 0.03 0.02 0.11 -0.04 2.70 2.81 1x4jA2 SER 70 H 0.05 0.20 0.23 -0.55 8.46 8.39 1x4jA2 SER 70 HA 0.04 -0.01 0.36 -0.75 4.49 4.14 1x4jA2 SER 70 HB2 0.05 -0.06 -0.01 -0.04 3.95 3.89 1x4jA2 SER 70 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 1x4jA2 GLY 71 H 0.02 0.10 -0.08 -0.55 8.43 7.92 1x4jA2 GLY 71 HA2 0.02 0.02 0.27 -0.51 4.01 3.80 1x4jA2 GLY 71 HA3 0.02 0.22 0.76 -0.51 4.01 4.50 1x4jA2 PRO 72 HA 0.00 0.06 0.49 -0.51 4.44 4.47 1x4jA2 PRO 72 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 1x4jA2 PRO 72 HB3 0.00 0.07 0.13 -0.04 2.02 2.17 1x4jA2 PRO 72 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 1x4jA2 PRO 72 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1x4jA2 PRO 72 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 1x4jA2 PRO 72 HD3 0.01 0.12 0.16 -0.04 3.65 3.89 1x4jA2 SER 73 H 0.00 0.14 0.11 -0.55 8.46 8.17 1x4jA2 SER 73 HA 0.01 0.26 0.85 -0.75 4.49 4.85 1x4jA2 SER 73 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1x4jA2 SER 73 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1x4jA2 SER 74 H 0.00 0.13 -0.30 -0.55 8.46 7.75 1x4jA2 SER 74 HA -0.00 0.01 0.27 -0.75 4.49 4.02 1x4jA2 SER 74 HB2 0.00 0.15 -0.30 -0.04 3.95 3.77 1x4jA2 SER 74 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 1x4jA2 GLY 75 H -0.00 0.04 -0.23 -0.55 8.43 7.69 1x4jA2 GLY 75 HA2 -0.01 0.10 0.17 -0.51 4.01 3.76 1x4jA2 GLY 75 HA3 -0.01 0.18 0.16 -0.51 4.01 3.84