============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 7 0.900 5.247 -8.269 -13.863 -99.200 -91.000 PHE 18 1.000 0.438 -2.733 -9.076 -99.200 -91.000 HIS 19 0.900 1.475 4.002 -15.335 -99.200 -91.000 TRP 31 1.040 3.340 3.369 -5.435 -99.200 -91.000 TRP6 31 1.020 2.081 2.551 -7.292 -99.200 -91.000 PHE 33 1.000 4.199 -2.246 -2.965 -99.200 -91.000 HIS 49 0.900 1.439 -3.258 -5.079 -99.200 -91.000 TYR 51 0.840 0.311 -7.976 -4.625 -99.200 -91.000 TYR 57 0.840 -1.420 -10.261 -1.656 -99.200 -91.000 HIS 58 0.900 -7.421 -1.754 -1.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4rA16 ALA 8 H -0.04 0.07 0.09 -0.55 8.40 7.98 1b4rA16 ALA 8 HA -0.00 0.03 0.18 -0.75 4.34 3.79 1b4rA16 ALA 8 HB3 -0.03 -0.08 -0.21 -0.04 1.41 1.05 1b4rA16 THR 9 H 0.02 0.48 0.32 -0.55 8.28 8.56 1b4rA16 THR 9 HA -0.00 0.15 0.76 -0.75 4.39 4.54 1b4rA16 THR 9 HB 0.04 0.10 0.17 -0.04 4.32 4.59 1b4rA16 THR 9 HG23 0.04 -0.05 -0.18 -0.04 1.22 0.99 1b4rA16 LEU 10 H -0.02 0.19 0.14 -0.55 8.37 8.13 1b4rA16 LEU 10 HA -0.01 0.10 0.68 -0.75 4.35 4.37 1b4rA16 LEU 10 HB2 -0.01 0.02 0.21 -0.04 1.64 1.82 1b4rA16 LEU 10 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1b4rA16 LEU 10 HG -0.03 -0.12 -0.13 -0.04 1.64 1.32 1b4rA16 LEU 10 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1b4rA16 LEU 10 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 1b4rA16 VAL 11 H -0.12 0.60 0.21 -0.55 8.24 8.37 1b4rA16 VAL 11 HA -0.17 0.12 0.94 -0.75 4.13 4.26 1b4rA16 VAL 11 HB -1.63 0.16 0.18 -0.04 2.12 0.79 1b4rA16 VAL 11 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.77 1b4rA16 VAL 11 HG23 -0.21 -0.00 -0.25 -0.04 0.95 0.45 1b4rA16 GLY 12 H -0.21 0.18 0.00 -0.55 8.43 7.85 1b4rA16 GLY 12 HA2 -0.80 0.19 0.90 -0.51 4.01 3.79 1b4rA16 GLY 12 HA3 -1.09 -0.07 0.27 -0.51 4.01 2.61 1b4rA16 PRO 13 HA -0.09 -0.02 0.51 -0.51 4.44 4.33 1b4rA16 PRO 13 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 1b4rA16 PRO 13 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1b4rA16 PRO 13 HG2 0.05 0.14 0.05 -0.04 2.03 2.23 1b4rA16 PRO 13 HG3 0.10 -0.02 -0.03 -0.04 2.03 2.04 1b4rA16 PRO 13 HD2 -0.13 0.40 0.29 -0.04 3.68 4.20 1b4rA16 PRO 13 HD3 -0.15 -0.12 -0.57 -0.04 3.65 2.76 1b4rA16 HIS 14 H -0.03 0.07 0.17 -0.55 8.41 8.08 1b4rA16 HIS 14 HA -0.04 0.04 0.39 -0.75 4.63 4.26 1b4rA16 HIS 14 HB2 -0.09 0.11 0.27 -0.04 3.26 3.52 1b4rA16 HIS 14 HB3 -0.05 0.04 -0.18 -0.04 3.20 2.96 1b4rA16 HIS 14 HD2 -0.00 0.06 -0.20 -0.04 6.97 6.78 1b4rA16 HIS 14 HE1 -0.02 -0.07 0.07 -0.04 7.75 7.69 1b4rA16 GLY 15 H 0.00 0.13 0.17 -0.55 8.43 8.19 1b4rA16 GLY 15 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 1b4rA16 GLY 15 HA3 -0.05 0.26 0.98 -0.51 4.01 4.69 1b4rA16 PRO 16 HA 0.02 0.08 0.50 -0.51 4.44 4.53 1b4rA16 PRO 16 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1b4rA16 PRO 16 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1b4rA16 PRO 16 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1b4rA16 PRO 16 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1b4rA16 PRO 16 HD2 -0.02 0.23 0.26 -0.04 3.68 4.11 1b4rA16 PRO 16 HD3 -0.02 0.09 0.24 -0.04 3.65 3.91 1b4rA16 LEU 17 H 0.03 0.18 0.09 -0.55 8.37 8.13 1b4rA16 LEU 17 HA 0.09 0.20 0.87 -0.75 4.35 4.75 1b4rA16 LEU 17 HB2 0.04 -0.00 0.06 -0.04 1.64 1.69 1b4rA16 LEU 17 HB3 0.08 0.02 -0.03 -0.04 1.64 1.67 1b4rA16 LEU 17 HG 0.07 0.09 -0.46 -0.04 1.64 1.30 1b4rA16 LEU 17 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 1b4rA16 LEU 17 HD23 0.09 0.02 -0.17 -0.04 0.89 0.79 1b4rA16 ALA 18 H 0.06 0.19 -0.05 -0.55 8.40 8.04 1b4rA16 ALA 18 HA 0.04 0.06 0.70 -0.75 4.34 4.39 1b4rA16 ALA 18 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 1b4rA16 SER 19 H 0.04 0.20 0.21 -0.55 8.46 8.37 1b4rA16 SER 19 HA 0.08 -0.03 0.08 -0.75 4.49 3.86 1b4rA16 SER 19 HB2 0.05 -0.04 0.07 -0.04 3.95 4.00 1b4rA16 SER 19 HB3 0.04 -0.12 0.19 -0.04 3.93 4.00 1b4rA16 GLY 20 H 0.07 0.14 0.30 -0.55 8.43 8.39 1b4rA16 GLY 20 HA2 0.02 -0.09 0.36 -0.51 4.01 3.79 1b4rA16 GLY 20 HA3 0.03 0.05 0.67 -0.51 4.01 4.25 1b4rA16 GLN 21 H 0.04 0.56 0.30 -0.55 8.47 8.82 1b4rA16 GLN 21 HA 0.02 0.16 0.90 -0.75 4.36 4.69 1b4rA16 GLN 21 HB2 0.06 0.32 0.03 -0.04 2.15 2.53 1b4rA16 GLN 21 HB3 0.04 -0.08 -0.08 -0.04 2.02 1.86 1b4rA16 GLN 21 HG2 0.06 0.08 -0.09 -0.04 2.40 2.41 1b4rA16 GLN 21 HG3 0.09 -0.16 0.10 -0.04 2.39 2.38 1b4rA16 GLN 21 HE21 0.11 -0.02 0.01 -0.04 6.97 7.02 1b4rA16 GLN 21 HE22 0.31 0.02 0.02 -0.04 7.69 8.00 1b4rA16 LEU 22 H -0.09 0.19 0.08 -0.55 8.37 8.01 1b4rA16 LEU 22 HA -0.21 0.30 1.05 -0.75 4.35 4.74 1b4rA16 LEU 22 HB2 -0.10 -0.04 -0.02 -0.04 1.64 1.45 1b4rA16 LEU 22 HB3 -0.15 -0.01 0.19 -0.04 1.64 1.63 1b4rA16 LEU 22 HG -0.11 -0.05 -0.08 -0.04 1.64 1.37 1b4rA16 LEU 22 HD13 -0.19 0.06 -0.27 -0.04 0.93 0.49 1b4rA16 LEU 22 HD23 -0.20 -0.03 -0.31 -0.04 0.89 0.31 1b4rA16 ALA 23 H -0.18 0.32 0.16 -0.55 8.40 8.15 1b4rA16 ALA 23 HA -0.72 0.12 0.49 -0.75 4.34 3.48 1b4rA16 ALA 23 HB3 0.13 -0.00 -0.07 -0.04 1.41 1.43 1b4rA16 ALA 24 H -0.03 0.52 0.24 -0.55 8.40 8.59 1b4rA16 ALA 24 HA 0.01 0.03 1.21 -0.75 4.34 4.84 1b4rA16 ALA 24 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1b4rA16 PHE 25 H 0.18 0.17 0.12 -0.55 8.34 8.26 1b4rA16 PHE 25 HA 0.03 0.23 0.96 -0.75 4.62 5.09 1b4rA16 PHE 25 HB2 -0.67 -0.11 -0.23 -0.04 3.15 2.10 1b4rA16 PHE 25 HB3 0.46 -0.02 -0.04 -0.04 3.06 3.42 1b4rA16 PHE 25 HD2 0.05 -0.04 -0.33 -0.04 7.28 6.92 1b4rA16 PHE 25 HE2 -0.14 -0.04 -0.18 -0.04 7.38 6.98 1b4rA16 PHE 25 HZ -0.16 0.00 -0.17 -0.04 7.32 6.95 1b4rA16 HIS 26 H 0.43 0.56 0.31 -0.55 8.41 9.17 1b4rA16 HIS 26 HA 0.51 -0.02 0.62 -0.75 4.63 4.98 1b4rA16 HIS 26 HB2 0.17 0.11 0.21 -0.04 3.26 3.71 1b4rA16 HIS 26 HB3 0.13 0.04 -0.34 -0.04 3.20 2.99 1b4rA16 HIS 26 HD2 0.05 0.02 -0.10 -0.04 6.97 6.89 1b4rA16 HIS 26 HE1 0.05 -0.06 -0.19 -0.04 7.75 7.50 1b4rA16 ILE 27 H 0.48 0.51 0.15 -0.55 8.25 8.84 1b4rA16 ILE 27 HA 0.08 0.39 0.97 -0.75 4.18 4.86 1b4rA16 ILE 27 HB 0.02 -0.04 -0.13 -0.04 1.89 1.71 1b4rA16 ILE 27 HG12 0.21 0.02 -0.25 -0.04 1.49 1.43 1b4rA16 ILE 27 HG13 -0.68 -0.05 -0.30 -0.04 1.21 0.14 1b4rA16 ILE 27 HG23 -0.12 0.04 -0.22 -0.04 0.93 0.59 1b4rA16 ILE 27 HD13 -0.38 0.00 -0.43 -0.04 0.88 0.03 1b4rA16 ALA 28 H 0.07 0.32 0.25 -0.55 8.40 8.49 1b4rA16 ALA 28 HA 0.11 0.22 0.88 -0.75 4.34 4.79 1b4rA16 ALA 28 HB3 0.16 0.01 -0.04 -0.04 1.41 1.50 1b4rA16 ALA 29 H 0.05 0.21 -0.15 -0.55 8.40 7.96 1b4rA16 ALA 29 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1b4rA16 ALA 29 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.29 1b4rA16 PRO 30 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1b4rA16 PRO 30 HB2 0.01 0.13 -0.02 -0.04 2.28 2.37 1b4rA16 PRO 30 HB3 0.01 0.02 -0.05 -0.04 2.02 1.95 1b4rA16 PRO 30 HG2 0.02 0.05 -0.16 -0.04 2.03 1.90 1b4rA16 PRO 30 HG3 0.00 -0.01 -0.19 -0.04 2.03 1.80 1b4rA16 PRO 30 HD2 0.03 0.04 -0.13 -0.04 3.68 3.57 1b4rA16 PRO 30 HD3 0.01 0.13 -0.06 -0.04 3.65 3.68 1b4rA16 LEU 31 H 0.02 0.49 -0.05 -0.55 8.37 8.28 1b4rA16 LEU 31 HA 0.02 -0.04 0.25 -0.75 4.35 3.83 1b4rA16 LEU 31 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1b4rA16 LEU 31 HB3 0.01 0.03 0.00 -0.04 1.64 1.65 1b4rA16 LEU 31 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1b4rA16 LEU 31 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1b4rA16 LEU 31 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1b4rA16 PRO 32 HA 0.02 0.05 0.55 -0.51 4.44 4.55 1b4rA16 PRO 32 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 1b4rA16 PRO 32 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1b4rA16 PRO 32 HG2 0.01 0.00 0.05 -0.04 2.03 2.06 1b4rA16 PRO 32 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 1b4rA16 PRO 32 HD2 0.01 -0.03 -0.59 -0.04 3.68 3.03 1b4rA16 PRO 32 HD3 0.01 0.05 0.02 -0.04 3.65 3.70 1b4rA16 VAL 33 H 0.03 0.25 0.28 -0.55 8.24 8.26 1b4rA16 VAL 33 HA 0.03 0.14 0.93 -0.75 4.13 4.48 1b4rA16 VAL 33 HB 0.06 -0.04 -0.07 -0.04 2.12 2.03 1b4rA16 VAL 33 HG13 0.05 -0.09 -0.21 -0.04 0.97 0.68 1b4rA16 VAL 33 HG23 0.04 0.05 -0.30 -0.04 0.95 0.70 1b4rA16 THR 34 H 0.03 0.23 0.24 -0.55 8.28 8.23 1b4rA16 THR 34 HA 0.03 0.18 1.01 -0.75 4.39 4.87 1b4rA16 THR 34 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1b4rA16 THR 34 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1b4rA16 ALA 35 H 0.05 0.08 0.19 -0.55 8.40 8.18 1b4rA16 ALA 35 HA 0.10 0.15 0.48 -0.75 4.34 4.32 1b4rA16 ALA 35 HB3 0.05 -0.01 0.03 -0.04 1.41 1.45 1b4rA16 THR 36 H 0.20 0.62 0.18 -0.55 8.28 8.74 1b4rA16 THR 36 HA 0.04 0.11 1.04 -0.75 4.39 4.82 1b4rA16 THR 36 HB -0.03 -0.10 -0.10 -0.04 4.32 4.06 1b4rA16 THR 36 HG23 0.41 0.01 -0.16 -0.04 1.22 1.43 1b4rA16 ARG 37 H -0.01 0.51 0.31 -0.55 8.46 8.72 1b4rA16 ARG 37 HA 0.16 0.28 1.09 -0.75 4.34 5.12 1b4rA16 ARG 37 HB2 0.02 -0.04 0.18 -0.04 1.90 2.01 1b4rA16 ARG 37 HB3 0.00 -0.05 0.18 -0.04 1.80 1.89 1b4rA16 ARG 37 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 1b4rA16 ARG 37 HG3 0.04 0.05 0.17 -0.04 1.67 1.88 1b4rA16 ARG 37 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1b4rA16 ARG 37 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1b4rA16 TRP 38 H 0.45 0.25 0.22 -0.55 7.97 8.34 1b4rA16 TRP 38 HA 0.04 0.16 0.93 -0.75 4.62 5.00 1b4rA16 TRP 38 HB2 -0.00 -0.06 -0.04 -0.04 3.23 3.08 1b4rA16 TRP 38 HB3 0.25 -0.04 0.05 -0.04 3.23 3.45 1b4rA16 TRP 38 HD1 0.03 0.14 -0.12 -0.04 7.22 7.22 1b4rA16 TRP 38 HE1 0.08 0.11 -0.30 -0.04 10.20 10.05 1b4rA16 TRP 38 HE3 0.20 0.02 -0.24 -0.04 7.59 7.53 1b4rA16 TRP 38 HZ2 0.15 0.02 -0.47 -0.04 7.44 7.10 1b4rA16 TRP 38 HZ3 0.23 0.00 -0.27 -0.04 7.13 7.06 1b4rA16 TRP 38 HH2 0.23 -0.01 -0.38 -0.04 7.19 6.99 1b4rA16 ASP 39 H 0.39 0.34 0.15 -0.55 8.40 8.74 1b4rA16 ASP 39 HA -0.11 0.33 0.67 -0.75 4.63 4.77 1b4rA16 ASP 39 HB2 0.09 -0.02 -0.19 -0.04 2.71 2.55 1b4rA16 ASP 39 HB3 0.12 0.02 -0.03 -0.04 2.70 2.78 1b4rA16 PHE 40 H -0.39 0.49 0.16 -0.55 8.34 8.04 1b4rA16 PHE 40 HA 0.29 0.06 0.65 -0.75 4.62 4.87 1b4rA16 PHE 40 HB2 -0.19 0.07 0.33 -0.04 3.15 3.32 1b4rA16 PHE 40 HB3 -0.28 -0.08 0.06 -0.04 3.06 2.72 1b4rA16 PHE 40 HD2 -0.43 -0.08 -0.12 -0.04 7.28 6.60 1b4rA16 PHE 40 HE2 -0.42 -0.03 -0.03 -0.04 7.38 6.87 1b4rA16 PHE 40 HZ -0.59 -0.09 0.03 -0.04 7.32 6.63 1b4rA16 GLY 41 H 0.13 0.51 0.28 -0.55 8.43 8.80 1b4rA16 GLY 41 HA2 0.14 -0.05 0.20 -0.51 4.01 3.79 1b4rA16 GLY 41 HA3 0.26 0.22 0.70 -0.51 4.01 4.68 1b4rA16 ASP 42 H 0.19 0.02 -0.14 -0.55 8.40 7.92 1b4rA16 ASP 42 HA 0.48 0.24 0.78 -0.75 4.63 5.38 1b4rA16 ASP 42 HB2 -0.03 0.02 0.30 -0.04 2.71 2.95 1b4rA16 ASP 42 HB3 -0.19 0.04 0.00 -0.04 2.70 2.51 1b4rA16 GLY 43 H 0.01 0.22 0.23 -0.55 8.43 8.35 1b4rA16 GLY 43 HA2 0.05 0.19 0.64 -0.51 4.01 4.38 1b4rA16 GLY 43 HA3 0.02 0.04 0.36 -0.51 4.01 3.91 1b4rA16 SER 44 H 0.03 -0.05 -0.07 -0.55 8.46 7.83 1b4rA16 SER 44 HA -0.05 0.19 0.82 -0.75 4.49 4.70 1b4rA16 SER 44 HB2 -0.14 0.09 0.03 -0.04 3.95 3.89 1b4rA16 SER 44 HB3 -0.06 0.00 -0.13 -0.04 3.93 3.71 1b4rA16 ALA 45 H -0.06 0.19 0.05 -0.55 8.40 8.03 1b4rA16 ALA 45 HA -0.01 -0.05 0.61 -0.75 4.34 4.13 1b4rA16 ALA 45 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1b4rA16 GLU 46 H -0.08 0.05 0.13 -0.55 8.60 8.15 1b4rA16 GLU 46 HA -0.09 0.16 0.47 -0.75 4.29 4.07 1b4rA16 GLU 46 HB2 -0.06 0.06 0.07 -0.04 2.09 2.11 1b4rA16 GLU 46 HB3 -0.05 -0.01 0.13 -0.04 1.99 2.02 1b4rA16 GLU 46 HG2 -0.11 -0.10 0.01 -0.04 2.34 2.10 1b4rA16 GLU 46 HG3 -0.08 0.03 -0.17 -0.04 2.34 2.09 1b4rA16 VAL 47 H -0.10 0.43 0.28 -0.55 8.24 8.30 1b4rA16 VAL 47 HA -0.32 0.12 0.80 -0.75 4.13 3.98 1b4rA16 VAL 47 HB -0.01 -0.17 0.00 -0.04 2.12 1.90 1b4rA16 VAL 47 HG13 -0.21 0.00 -0.15 -0.04 0.97 0.57 1b4rA16 VAL 47 HG23 -1.77 0.03 -0.54 -0.04 0.95 -1.38 1b4rA16 ASP 48 H -0.09 0.20 0.06 -0.55 8.40 8.02 1b4rA16 ASP 48 HA 0.06 0.18 0.98 -0.75 4.63 5.10 1b4rA16 ASP 48 HB2 -0.02 -0.00 0.22 -0.04 2.71 2.87 1b4rA16 ASP 48 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1b4rA16 ALA 49 H 0.24 0.52 0.24 -0.55 8.40 8.86 1b4rA16 ALA 49 HA 0.00 0.06 0.84 -0.75 4.34 4.50 1b4rA16 ALA 49 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 1b4rA16 ALA 50 H 0.04 0.12 0.27 -0.55 8.40 8.28 1b4rA16 ALA 50 HA 0.06 0.15 0.81 -0.75 4.34 4.61 1b4rA16 ALA 50 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1b4rA16 GLY 51 H 0.06 0.59 -0.11 -0.55 8.43 8.43 1b4rA16 GLY 51 HA2 0.07 0.05 -0.24 -0.51 4.01 3.38 1b4rA16 GLY 51 HA3 0.07 0.06 0.24 -0.51 4.01 3.87 1b4rA16 PRO 52 HA 0.20 0.03 0.38 -0.51 4.44 4.54 1b4rA16 PRO 52 HB2 0.17 0.25 0.31 -0.04 2.28 2.98 1b4rA16 PRO 52 HB3 0.10 -0.06 0.01 -0.04 2.02 2.03 1b4rA16 PRO 52 HG2 0.05 0.03 0.04 -0.04 2.03 2.12 1b4rA16 PRO 52 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1b4rA16 PRO 52 HD2 0.07 0.14 0.09 -0.04 3.68 3.93 1b4rA16 PRO 52 HD3 0.06 0.18 0.14 -0.04 3.65 3.99 1b4rA16 ALA 53 H 0.24 0.69 -0.57 -0.55 8.40 8.21 1b4rA16 ALA 53 HA 0.41 0.03 0.89 -0.75 4.34 4.92 1b4rA16 ALA 53 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.41 1b4rA16 ALA 54 H -0.14 0.65 0.09 -0.55 8.40 8.45 1b4rA16 ALA 54 HA -0.30 0.11 0.60 -0.75 4.34 3.99 1b4rA16 ALA 54 HB3 -1.71 -0.02 -0.13 -0.04 1.41 -0.48 1b4rA16 SER 55 H -0.45 0.21 0.16 -0.55 8.46 7.83 1b4rA16 SER 55 HA -0.12 -0.11 0.85 -0.75 4.49 4.35 1b4rA16 SER 55 HB2 -0.21 -0.01 -0.11 -0.04 3.95 3.57 1b4rA16 SER 55 HB3 -0.12 0.11 0.15 -0.04 3.93 4.02 1b4rA16 HIS 56 H -0.15 0.52 0.12 -0.55 8.41 8.36 1b4rA16 HIS 56 HA -1.80 0.10 0.85 -0.75 4.63 3.02 1b4rA16 HIS 56 HB2 -0.37 0.01 0.02 -0.04 3.26 2.89 1b4rA16 HIS 56 HB3 -1.43 -0.01 -0.13 -0.04 3.20 1.58 1b4rA16 HIS 56 HD2 -1.88 -0.07 -0.38 -0.04 6.97 4.60 1b4rA16 HIS 56 HE1 0.19 0.17 -0.08 -0.04 7.75 8.00 1b4rA16 ARG 57 H -0.69 0.11 0.10 -0.55 8.46 7.44 1b4rA16 ARG 57 HA -0.26 0.33 0.93 -0.75 4.34 4.58 1b4rA16 ARG 57 HB2 -0.12 0.03 0.02 -0.04 1.90 1.78 1b4rA16 ARG 57 HB3 -0.16 0.07 -0.03 -0.04 1.80 1.64 1b4rA16 ARG 57 HG2 -0.17 -0.10 0.26 -0.04 1.67 1.62 1b4rA16 ARG 57 HG3 -0.07 -0.07 0.14 -0.04 1.67 1.63 1b4rA16 ARG 57 HD2 0.05 -0.03 0.04 -0.04 3.22 3.24 1b4rA16 ARG 57 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1b4rA16 TYR 58 H -0.22 0.62 0.15 -0.55 8.29 8.29 1b4rA16 TYR 58 HA -0.40 -0.01 0.76 -0.75 4.56 4.16 1b4rA16 TYR 58 HB2 -0.15 0.07 0.13 -0.04 3.06 3.07 1b4rA16 TYR 58 HB3 -0.28 0.09 -0.04 -0.04 2.98 2.72 1b4rA16 TYR 58 HD2 -0.94 0.02 -0.07 -0.04 7.15 6.12 1b4rA16 TYR 58 HE2 -0.20 0.05 -0.19 -0.04 6.85 6.48 1b4rA16 VAL 59 H 0.06 0.10 0.20 -0.55 8.24 8.06 1b4rA16 VAL 59 HA 0.06 0.06 0.95 -0.75 4.13 4.44 1b4rA16 VAL 59 HB 0.08 -0.00 0.05 -0.04 2.12 2.20 1b4rA16 VAL 59 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 1b4rA16 VAL 59 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1b4rA16 LEU 60 H 0.30 -0.04 0.09 -0.55 8.37 8.17 1b4rA16 LEU 60 HA 0.12 0.21 0.75 -0.75 4.35 4.68 1b4rA16 LEU 60 HB2 0.23 -0.09 0.04 -0.04 1.64 1.78 1b4rA16 LEU 60 HB3 0.17 0.05 -0.17 -0.04 1.64 1.65 1b4rA16 LEU 60 HG 0.08 0.04 0.07 -0.04 1.64 1.78 1b4rA16 LEU 60 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1b4rA16 LEU 60 HD23 0.03 0.04 -0.04 -0.04 0.89 0.88 1b4rA16 PRO 61 HA 0.09 0.07 0.10 -0.51 4.44 4.20 1b4rA16 PRO 61 HB2 0.03 0.03 -0.12 -0.04 2.28 2.18 1b4rA16 PRO 61 HB3 0.05 0.00 -0.50 -0.04 2.02 1.52 1b4rA16 PRO 61 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1b4rA16 PRO 61 HG3 0.04 0.00 0.03 -0.04 2.03 2.05 1b4rA16 PRO 61 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 1b4rA16 PRO 61 HD3 0.07 0.20 0.21 -0.04 3.65 4.09 1b4rA16 GLY 62 H 0.05 0.39 0.26 -0.55 8.43 8.59 1b4rA16 GLY 62 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1b4rA16 GLY 62 HA3 -0.12 0.08 0.52 -0.51 4.01 3.98 1b4rA16 ARG 63 H -0.16 0.16 0.16 -0.55 8.46 8.07 1b4rA16 ARG 63 HA -0.05 0.38 1.27 -0.75 4.34 5.18 1b4rA16 ARG 63 HB2 -0.06 -0.05 0.17 -0.04 1.90 1.92 1b4rA16 ARG 63 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 1b4rA16 ARG 63 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 1b4rA16 ARG 63 HG3 -0.03 -0.05 -0.22 -0.04 1.67 1.33 1b4rA16 ARG 63 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 1b4rA16 ARG 63 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1b4rA16 TYR 64 H 0.02 0.45 0.34 -0.55 8.29 8.55 1b4rA16 TYR 64 HA 0.03 0.21 0.87 -0.75 4.56 4.92 1b4rA16 TYR 64 HB2 -0.60 -0.10 -0.00 -0.04 3.06 2.31 1b4rA16 TYR 64 HB3 0.20 0.14 -0.07 -0.04 2.98 3.21 1b4rA16 TYR 64 HD2 -0.11 0.07 -0.22 -0.04 7.15 6.85 1b4rA16 TYR 64 HE2 0.07 0.17 -0.05 -0.04 6.85 7.00 1b4rA16 HIS 65 H 0.32 0.24 0.19 -0.55 8.41 8.61 1b4rA16 HIS 65 HA 0.10 0.17 1.09 -0.75 4.63 5.23 1b4rA16 HIS 65 HB2 0.06 -0.03 0.01 -0.04 3.26 3.26 1b4rA16 HIS 65 HB3 0.10 -0.01 0.15 -0.04 3.20 3.40 1b4rA16 HIS 65 HD2 0.09 -0.06 -0.29 -0.04 6.97 6.66 1b4rA16 HIS 65 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 1b4rA16 VAL 66 H -0.32 0.71 0.20 -0.55 8.24 8.29 1b4rA16 VAL 66 HA 0.24 0.43 0.99 -0.75 4.13 5.04 1b4rA16 VAL 66 HB -0.05 -0.18 -0.10 -0.04 2.12 1.75 1b4rA16 VAL 66 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.88 1b4rA16 VAL 66 HG23 -0.38 0.02 -0.28 -0.04 0.95 0.27 1b4rA16 THR 67 H 0.24 0.37 0.26 -0.55 8.28 8.61 1b4rA16 THR 67 HA -0.01 0.17 0.47 -0.75 4.39 4.26 1b4rA16 THR 67 HB 0.08 0.10 0.17 -0.04 4.32 4.63 1b4rA16 THR 67 HG23 0.23 0.07 -0.34 -0.04 1.22 1.14 1b4rA16 ALA 68 H -0.12 0.48 0.25 -0.55 8.40 8.46 1b4rA16 ALA 68 HA -0.23 0.31 0.82 -0.75 4.34 4.49 1b4rA16 ALA 68 HB3 -1.08 -0.03 -0.32 -0.04 1.41 -0.06 1b4rA16 VAL 69 H -0.29 0.39 0.12 -0.55 8.24 7.91 1b4rA16 VAL 69 HA -0.12 0.36 1.00 -0.75 4.13 4.62 1b4rA16 VAL 69 HB -0.06 0.02 -0.05 -0.04 2.12 1.99 1b4rA16 VAL 69 HG13 -0.04 0.02 0.14 -0.04 0.97 1.05 1b4rA16 VAL 69 HG23 -0.04 0.04 0.09 -0.04 0.95 1.01 1b4rA16 LEU 70 H -0.08 0.36 0.29 -0.55 8.37 8.39 1b4rA16 LEU 70 HA -0.04 0.16 0.75 -0.75 4.35 4.46 1b4rA16 LEU 70 HB2 -0.03 -0.18 0.03 -0.04 1.64 1.42 1b4rA16 LEU 70 HB3 -0.01 0.09 -0.11 -0.04 1.64 1.57 1b4rA16 LEU 70 HG -0.05 -0.02 -0.21 -0.04 1.64 1.32 1b4rA16 LEU 70 HD13 0.01 0.02 -0.21 -0.04 0.93 0.70 1b4rA16 LEU 70 HD23 -0.16 0.04 -0.47 -0.04 0.89 0.25 1b4rA16 ALA 71 H 0.01 0.60 0.37 -0.55 8.40 8.83 1b4rA16 ALA 71 HA -0.00 0.16 1.12 -0.75 4.34 4.86 1b4rA16 ALA 71 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1b4rA16 LEU 72 H 0.00 0.62 0.32 -0.55 8.37 8.77 1b4rA16 LEU 72 HA 0.01 0.14 0.93 -0.75 4.35 4.69 1b4rA16 LEU 72 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 1b4rA16 LEU 72 HB3 0.01 -0.21 0.09 -0.04 1.64 1.48 1b4rA16 LEU 72 HG 0.02 -0.04 0.14 -0.04 1.64 1.71 1b4rA16 LEU 72 HD13 0.01 -0.05 0.03 -0.04 0.93 0.88 1b4rA16 LEU 72 HD23 0.01 -0.07 0.19 -0.04 0.89 0.98 1b4rA16 GLY 73 H 0.01 0.10 0.04 -0.55 8.43 8.03 1b4rA16 GLY 73 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1b4rA16 GLY 73 HA3 0.01 0.23 0.80 -0.51 4.01 4.54 1b4rA16 ALA 74 H 0.00 0.19 -0.46 -0.55 8.40 7.59 1b4rA16 ALA 74 HA 0.00 0.22 0.86 -0.75 4.34 4.67 1b4rA16 ALA 74 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1b4rA16 GLY 75 H 0.00 -0.07 0.00 -0.55 8.43 7.82 1b4rA16 GLY 75 HA2 -0.00 0.21 0.77 -0.51 4.01 4.49 1b4rA16 GLY 75 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 1b4rA16 SER 76 H -0.01 0.26 0.19 -0.55 8.46 8.36 1b4rA16 SER 76 HA -0.01 0.14 0.58 -0.75 4.49 4.44 1b4rA16 SER 76 HB2 -0.02 0.22 0.30 -0.04 3.95 4.41 1b4rA16 SER 76 HB3 -0.01 -0.07 -0.24 -0.04 3.93 3.57 1b4rA16 ALA 77 H -0.04 0.21 0.38 -0.55 8.40 8.40 1b4rA16 ALA 77 HA -0.03 0.18 0.64 -0.75 4.34 4.37 1b4rA16 ALA 77 HB3 -0.04 0.02 -0.13 -0.04 1.41 1.21 1b4rA16 LEU 78 H -0.04 0.20 0.17 -0.55 8.37 8.15 1b4rA16 LEU 78 HA -0.08 0.34 1.16 -0.75 4.35 5.01 1b4rA16 LEU 78 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.65 1b4rA16 LEU 78 HB3 -0.03 0.08 0.02 -0.04 1.64 1.68 1b4rA16 LEU 78 HG -0.04 0.11 -0.04 -0.04 1.64 1.63 1b4rA16 LEU 78 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1b4rA16 LEU 78 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1b4rA16 LEU 79 H -0.12 0.77 0.36 -0.55 8.37 8.83 1b4rA16 LEU 79 HA -0.10 0.24 0.83 -0.75 4.35 4.57 1b4rA16 LEU 79 HB2 -0.37 -0.05 -0.24 -0.04 1.64 0.94 1b4rA16 LEU 79 HB3 -0.29 -0.05 -0.28 -0.04 1.64 0.99 1b4rA16 LEU 79 HG -0.40 -0.01 -0.27 -0.04 1.64 0.91 1b4rA16 LEU 79 HD13 -0.11 -0.03 -0.22 -0.04 0.93 0.53 1b4rA16 LEU 79 HD23 -0.09 0.03 -0.26 -0.04 0.89 0.53 1b4rA16 GLY 80 H -0.05 0.14 -0.06 -0.55 8.43 7.92 1b4rA16 GLY 80 HA2 -0.07 0.35 0.76 -0.51 4.01 4.55 1b4rA16 GLY 80 HA3 0.01 0.02 0.41 -0.51 4.01 3.93 1b4rA16 THR 81 H -0.10 0.20 -0.02 -0.55 8.28 7.82 1b4rA16 THR 81 HA -0.01 0.24 0.92 -0.75 4.39 4.78 1b4rA16 THR 81 HB 0.09 0.05 0.09 -0.04 4.32 4.52 1b4rA16 THR 81 HG23 0.16 -0.01 -0.25 -0.04 1.22 1.07 1b4rA16 ASP 82 H 0.03 0.24 0.21 -0.55 8.40 8.34 1b4rA16 ASP 82 HA 0.00 0.19 0.86 -0.75 4.63 4.93 1b4rA16 ASP 82 HB2 0.04 -0.04 -0.20 -0.04 2.71 2.48 1b4rA16 ASP 82 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 1b4rA16 VAL 83 H 0.00 0.58 0.33 -0.55 8.24 8.60 1b4rA16 VAL 83 HA -0.01 0.20 0.95 -0.75 4.13 4.52 1b4rA16 VAL 83 HB 0.03 0.07 -0.00 -0.04 2.12 2.18 1b4rA16 VAL 83 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.50 1b4rA16 VAL 83 HG23 -0.36 -0.03 -0.24 -0.04 0.95 0.28 1b4rA16 GLN 84 H -0.02 0.18 0.09 -0.55 8.47 8.18 1b4rA16 GLN 84 HA -0.02 0.29 1.07 -0.75 4.36 4.95 1b4rA16 GLN 84 HB2 -0.01 -0.02 -0.05 -0.04 2.15 2.03 1b4rA16 GLN 84 HB3 -0.00 -0.03 0.21 -0.04 2.02 2.15 1b4rA16 GLN 84 HG2 -0.00 0.06 -0.18 -0.04 2.40 2.24 1b4rA16 GLN 84 HG3 -0.01 0.00 -0.07 -0.04 2.39 2.27 1b4rA16 GLN 84 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.87 1b4rA16 GLN 84 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1b4rA16 VAL 85 H 0.03 0.43 0.22 -0.55 8.24 8.37 1b4rA16 VAL 85 HA 0.03 0.31 0.72 -0.75 4.13 4.44 1b4rA16 VAL 85 HB 0.18 -0.02 0.14 -0.04 2.12 2.38 1b4rA16 VAL 85 HG13 0.10 0.03 -0.56 -0.04 0.97 0.50 1b4rA16 VAL 85 HG23 -0.05 -0.04 -0.10 -0.04 0.95 0.72 1b4rA16 GLU 86 H 0.04 0.51 0.38 -0.55 8.60 8.98 1b4rA16 GLU 86 HA 0.02 0.18 0.86 -0.75 4.29 4.61 1b4rA16 GLU 86 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.02 1b4rA16 GLU 86 HB3 0.02 -0.00 0.11 -0.04 1.99 2.07 1b4rA16 GLU 86 HG2 0.01 0.09 -0.36 -0.04 2.34 2.04 1b4rA16 GLU 86 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1b4rA16 ALA 87 H 0.02 0.25 0.07 -0.55 8.40 8.19 1b4rA16 ALA 87 HA 0.03 0.15 0.77 -0.75 4.34 4.54 1b4rA16 ALA 87 HB3 0.03 0.04 0.04 -0.04 1.41 1.47