============================================================================= 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 3.431 -9.521 -13.364 -99.200 -91.000 PHE 18 1.000 0.514 -2.845 -9.195 -99.200 -91.000 HIS 19 0.900 1.731 3.833 -15.514 -99.200 -91.000 TRP 31 1.040 3.439 3.124 -5.797 -99.200 -91.000 TRP6 31 1.020 2.057 2.397 -7.608 -99.200 -91.000 PHE 33 1.000 4.384 -2.375 -3.111 -99.200 -91.000 HIS 49 0.900 1.669 -3.428 -5.278 -99.200 -91.000 TYR 51 0.840 0.437 -8.011 -4.539 -99.200 -91.000 TYR 57 0.840 -1.364 -10.308 -1.454 -99.200 -91.000 HIS 58 0.900 -6.901 -1.537 -1.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4rA4 ALA 8 H -0.05 -0.01 -0.01 -0.55 8.40 7.78 1b4rA4 ALA 8 HA -0.01 0.01 0.10 -0.75 4.34 3.69 1b4rA4 ALA 8 HB3 -0.04 -0.06 -0.22 -0.04 1.41 1.05 1b4rA4 THR 9 H 0.01 0.78 0.30 -0.55 8.28 8.82 1b4rA4 THR 9 HA -0.01 0.09 0.54 -0.75 4.39 4.26 1b4rA4 THR 9 HB 0.02 0.10 0.20 -0.04 4.32 4.59 1b4rA4 THR 9 HG23 0.01 -0.06 -0.15 -0.04 1.22 0.98 1b4rA4 LEU 10 H -0.01 0.15 0.15 -0.55 8.37 8.11 1b4rA4 LEU 10 HA 0.02 0.11 0.59 -0.75 4.35 4.31 1b4rA4 LEU 10 HB2 0.01 0.01 0.23 -0.04 1.64 1.84 1b4rA4 LEU 10 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.63 1b4rA4 LEU 10 HG -0.00 -0.05 -0.09 -0.04 1.64 1.45 1b4rA4 LEU 10 HD13 -0.01 0.03 0.07 -0.04 0.93 0.98 1b4rA4 LEU 10 HD23 0.02 -0.07 -0.18 -0.04 0.89 0.62 1b4rA4 VAL 11 H -0.08 0.55 0.22 -0.55 8.24 8.37 1b4rA4 VAL 11 HA -0.16 0.11 0.92 -0.75 4.13 4.24 1b4rA4 VAL 11 HB -1.61 0.17 0.20 -0.04 2.12 0.84 1b4rA4 VAL 11 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 1b4rA4 VAL 11 HG23 -0.19 -0.01 -0.27 -0.04 0.95 0.44 1b4rA4 GLY 12 H -0.21 0.20 -0.03 -0.55 8.43 7.85 1b4rA4 GLY 12 HA2 -0.71 0.18 0.97 -0.51 4.01 3.94 1b4rA4 GLY 12 HA3 -1.12 -0.07 0.28 -0.51 4.01 2.59 1b4rA4 PRO 13 HA -0.10 -0.03 0.48 -0.51 4.44 4.29 1b4rA4 PRO 13 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1b4rA4 PRO 13 HB3 -0.01 -0.03 0.06 -0.04 2.02 1.99 1b4rA4 PRO 13 HG2 0.04 0.15 0.10 -0.04 2.03 2.27 1b4rA4 PRO 13 HG3 0.13 -0.03 -0.01 -0.04 2.03 2.07 1b4rA4 PRO 13 HD2 -0.13 0.30 0.46 -0.04 3.68 4.26 1b4rA4 PRO 13 HD3 -0.14 -0.04 -0.63 -0.04 3.65 2.79 1b4rA4 HIS 14 H -0.04 0.08 0.17 -0.55 8.41 8.07 1b4rA4 HIS 14 HA -0.05 0.03 0.38 -0.75 4.63 4.24 1b4rA4 HIS 14 HB2 -0.07 -0.14 0.52 -0.04 3.26 3.54 1b4rA4 HIS 14 HB3 -0.11 0.02 -0.30 -0.04 3.20 2.77 1b4rA4 HIS 14 HD2 -0.02 0.08 -0.80 -0.04 6.97 6.20 1b4rA4 HIS 14 HE1 -0.01 -0.07 -0.02 -0.04 7.75 7.61 1b4rA4 GLY 15 H -0.01 0.12 0.16 -0.55 8.43 8.15 1b4rA4 GLY 15 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.75 1b4rA4 GLY 15 HA3 -0.14 0.23 0.89 -0.51 4.01 4.48 1b4rA4 PRO 16 HA 0.04 0.08 0.50 -0.51 4.44 4.55 1b4rA4 PRO 16 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 1b4rA4 PRO 16 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1b4rA4 PRO 16 HG2 -0.02 0.04 0.06 -0.04 2.03 2.06 1b4rA4 PRO 16 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1b4rA4 PRO 16 HD2 -0.13 0.23 0.29 -0.04 3.68 4.03 1b4rA4 PRO 16 HD3 -0.05 0.07 0.23 -0.04 3.65 3.86 1b4rA4 LEU 17 H 0.06 0.22 0.13 -0.55 8.37 8.23 1b4rA4 LEU 17 HA 0.19 0.18 0.85 -0.75 4.35 4.81 1b4rA4 LEU 17 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 1b4rA4 LEU 17 HB3 0.03 0.03 -0.12 -0.04 1.64 1.54 1b4rA4 LEU 17 HG 0.18 0.14 -0.61 -0.04 1.64 1.31 1b4rA4 LEU 17 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.81 1b4rA4 LEU 17 HD23 -0.22 -0.00 -0.22 -0.04 0.89 0.40 1b4rA4 ALA 18 H 0.10 0.17 -0.01 -0.55 8.40 8.12 1b4rA4 ALA 18 HA 0.04 0.00 0.55 -0.75 4.34 4.18 1b4rA4 ALA 18 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 1b4rA4 SER 19 H 0.04 0.20 0.14 -0.55 8.46 8.30 1b4rA4 SER 19 HA 0.06 -0.04 0.11 -0.75 4.49 3.87 1b4rA4 SER 19 HB2 0.05 0.10 0.09 -0.04 3.95 4.15 1b4rA4 SER 19 HB3 0.04 -0.24 0.23 -0.04 3.93 3.92 1b4rA4 GLY 20 H 0.04 0.10 0.21 -0.55 8.43 8.24 1b4rA4 GLY 20 HA2 0.01 -0.05 0.44 -0.51 4.01 3.90 1b4rA4 GLY 20 HA3 0.02 0.04 0.69 -0.51 4.01 4.25 1b4rA4 GLN 21 H 0.01 0.34 0.25 -0.55 8.47 8.53 1b4rA4 GLN 21 HA 0.01 0.16 0.88 -0.75 4.36 4.66 1b4rA4 GLN 21 HB2 0.05 0.13 -0.02 -0.04 2.15 2.27 1b4rA4 GLN 21 HB3 -0.02 -0.09 -0.01 -0.04 2.02 1.86 1b4rA4 GLN 21 HG2 0.34 0.02 0.07 -0.04 2.40 2.80 1b4rA4 GLN 21 HG3 -0.12 0.03 -0.12 -0.04 2.39 2.14 1b4rA4 GLN 21 HE21 0.10 -0.22 -0.04 -0.04 6.97 6.76 1b4rA4 GLN 21 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 1b4rA4 LEU 22 H -0.04 0.18 0.11 -0.55 8.37 8.08 1b4rA4 LEU 22 HA -0.18 0.32 1.10 -0.75 4.35 4.83 1b4rA4 LEU 22 HB2 -0.06 -0.03 -0.00 -0.04 1.64 1.51 1b4rA4 LEU 22 HB3 -0.03 -0.02 0.19 -0.04 1.64 1.74 1b4rA4 LEU 22 HG -0.06 -0.06 -0.06 -0.04 1.64 1.42 1b4rA4 LEU 22 HD13 -0.08 0.04 -0.27 -0.04 0.93 0.58 1b4rA4 LEU 22 HD23 -0.16 -0.03 -0.18 -0.04 0.89 0.48 1b4rA4 ALA 23 H -0.22 0.36 0.21 -0.55 8.40 8.21 1b4rA4 ALA 23 HA -0.57 0.16 0.65 -0.75 4.34 3.82 1b4rA4 ALA 23 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 1b4rA4 ALA 24 H 0.03 0.53 0.24 -0.55 8.40 8.65 1b4rA4 ALA 24 HA 0.02 0.00 1.10 -0.75 4.34 4.71 1b4rA4 ALA 24 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1b4rA4 PHE 25 H 0.15 0.23 0.39 -0.55 8.34 8.57 1b4rA4 PHE 25 HA -0.00 0.15 0.93 -0.75 4.62 4.95 1b4rA4 PHE 25 HB2 -0.94 0.11 -0.04 -0.04 3.15 2.25 1b4rA4 PHE 25 HB3 0.12 -0.07 -0.06 -0.04 3.06 3.02 1b4rA4 PHE 25 HD2 0.07 -0.05 -0.28 -0.04 7.28 6.98 1b4rA4 PHE 25 HE2 -0.15 -0.05 -0.18 -0.04 7.38 6.96 1b4rA4 PHE 25 HZ -0.21 -0.01 -0.18 -0.04 7.32 6.88 1b4rA4 HIS 26 H 0.40 0.55 0.33 -0.55 8.41 9.14 1b4rA4 HIS 26 HA 0.55 0.01 0.66 -0.75 4.63 5.10 1b4rA4 HIS 26 HB2 0.17 0.05 0.21 -0.04 3.26 3.66 1b4rA4 HIS 26 HB3 0.13 -0.00 -0.33 -0.04 3.20 2.96 1b4rA4 HIS 26 HD2 0.05 0.01 -0.07 -0.04 6.97 6.91 1b4rA4 HIS 26 HE1 0.05 -0.08 -0.21 -0.04 7.75 7.47 1b4rA4 ILE 27 H 0.47 0.62 0.22 -0.55 8.25 9.01 1b4rA4 ILE 27 HA 0.05 0.31 0.98 -0.75 4.18 4.77 1b4rA4 ILE 27 HB -0.01 -0.07 -0.14 -0.04 1.89 1.63 1b4rA4 ILE 27 HG12 0.21 -0.00 -0.21 -0.04 1.49 1.45 1b4rA4 ILE 27 HG13 -0.36 -0.04 -0.22 -0.04 1.21 0.55 1b4rA4 ILE 27 HG23 -0.14 -0.06 -0.23 -0.04 0.93 0.46 1b4rA4 ILE 27 HD13 -1.41 0.01 -0.31 -0.04 0.88 -0.87 1b4rA4 ALA 28 H 0.05 0.38 0.16 -0.55 8.40 8.44 1b4rA4 ALA 28 HA 0.12 0.20 0.87 -0.75 4.34 4.78 1b4rA4 ALA 28 HB3 0.14 0.01 -0.04 -0.04 1.41 1.48 1b4rA4 ALA 29 H 0.05 0.21 -0.16 -0.55 8.40 7.95 1b4rA4 ALA 29 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1b4rA4 ALA 29 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 1b4rA4 PRO 30 HA 0.01 0.12 0.41 -0.51 4.44 4.47 1b4rA4 PRO 30 HB2 0.01 0.05 -0.10 -0.04 2.28 2.19 1b4rA4 PRO 30 HB3 0.00 0.04 -0.09 -0.04 2.02 1.93 1b4rA4 PRO 30 HG2 0.01 0.04 -0.11 -0.04 2.03 1.92 1b4rA4 PRO 30 HG3 -0.01 0.02 -0.16 -0.04 2.03 1.84 1b4rA4 PRO 30 HD2 0.02 0.05 -0.14 -0.04 3.68 3.57 1b4rA4 PRO 30 HD3 -0.00 0.15 -0.02 -0.04 3.65 3.74 1b4rA4 LEU 31 H 0.02 0.45 0.17 -0.55 8.37 8.45 1b4rA4 LEU 31 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 1b4rA4 LEU 31 HB2 0.01 0.00 0.17 -0.04 1.64 1.78 1b4rA4 LEU 31 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 1b4rA4 LEU 31 HG 0.01 -0.02 0.06 -0.04 1.64 1.66 1b4rA4 LEU 31 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1b4rA4 LEU 31 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1b4rA4 PRO 32 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1b4rA4 PRO 32 HB2 0.01 0.01 0.18 -0.04 2.28 2.45 1b4rA4 PRO 32 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1b4rA4 PRO 32 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.96 1b4rA4 PRO 32 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 1b4rA4 PRO 32 HD2 0.01 -0.08 -0.45 -0.04 3.68 3.11 1b4rA4 PRO 32 HD3 0.01 0.08 0.05 -0.04 3.65 3.75 1b4rA4 VAL 33 H 0.03 0.50 -0.06 -0.55 8.24 8.16 1b4rA4 VAL 33 HA 0.02 0.03 0.59 -0.75 4.13 4.02 1b4rA4 VAL 33 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 1b4rA4 VAL 33 HG13 0.05 -0.03 -0.54 -0.04 0.97 0.40 1b4rA4 VAL 33 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.75 1b4rA4 THR 34 H 0.02 0.12 0.20 -0.55 8.28 8.07 1b4rA4 THR 34 HA 0.03 0.20 1.00 -0.75 4.39 4.86 1b4rA4 THR 34 HB 0.02 0.04 0.02 -0.04 4.32 4.35 1b4rA4 THR 34 HG23 0.02 -0.00 0.14 -0.04 1.22 1.34 1b4rA4 ALA 35 H 0.03 0.10 0.24 -0.55 8.40 8.23 1b4rA4 ALA 35 HA 0.07 0.09 0.82 -0.75 4.34 4.57 1b4rA4 ALA 35 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 1b4rA4 THR 36 H 0.13 0.57 0.07 -0.55 8.28 8.50 1b4rA4 THR 36 HA -0.00 0.02 1.00 -0.75 4.39 4.66 1b4rA4 THR 36 HB 0.04 -0.02 -0.17 -0.04 4.32 4.13 1b4rA4 THR 36 HG23 0.51 -0.04 -0.23 -0.04 1.22 1.42 1b4rA4 ARG 37 H -0.08 0.46 0.04 -0.55 8.46 8.33 1b4rA4 ARG 37 HA 0.11 0.47 1.31 -0.75 4.34 5.47 1b4rA4 ARG 37 HB2 -0.01 0.16 0.27 -0.04 1.90 2.28 1b4rA4 ARG 37 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 1b4rA4 ARG 37 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 1b4rA4 ARG 37 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.55 1b4rA4 ARG 37 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 1b4rA4 ARG 37 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 1b4rA4 TRP 38 H 0.46 0.35 0.19 -0.55 7.97 8.43 1b4rA4 TRP 38 HA 0.05 0.22 0.88 -0.75 4.62 5.01 1b4rA4 TRP 38 HB2 0.04 -0.04 -0.06 -0.04 3.23 3.13 1b4rA4 TRP 38 HB3 0.26 -0.06 0.05 -0.04 3.23 3.44 1b4rA4 TRP 38 HD1 0.04 0.06 -0.21 -0.04 7.22 7.07 1b4rA4 TRP 38 HE1 0.09 0.14 -0.45 -0.04 10.20 9.94 1b4rA4 TRP 38 HE3 0.18 -0.00 -0.24 -0.04 7.59 7.49 1b4rA4 TRP 38 HZ2 0.16 0.01 -0.51 -0.04 7.44 7.06 1b4rA4 TRP 38 HZ3 0.35 -0.03 -0.27 -0.04 7.13 7.14 1b4rA4 TRP 38 HH2 0.23 -0.01 -0.39 -0.04 7.19 6.97 1b4rA4 ASP 39 H 0.42 0.28 0.17 -0.55 8.40 8.72 1b4rA4 ASP 39 HA -0.07 0.34 0.70 -0.75 4.63 4.84 1b4rA4 ASP 39 HB2 0.13 -0.07 -0.06 -0.04 2.71 2.67 1b4rA4 ASP 39 HB3 0.14 0.03 -0.06 -0.04 2.70 2.78 1b4rA4 PHE 40 H -0.34 0.49 0.15 -0.55 8.34 8.08 1b4rA4 PHE 40 HA 0.31 0.06 0.64 -0.75 4.62 4.88 1b4rA4 PHE 40 HB2 -0.19 0.12 0.32 -0.04 3.15 3.36 1b4rA4 PHE 40 HB3 -0.33 -0.09 0.06 -0.04 3.06 2.65 1b4rA4 PHE 40 HD2 -0.43 -0.10 -0.14 -0.04 7.28 6.57 1b4rA4 PHE 40 HE2 -0.45 -0.04 -0.07 -0.04 7.38 6.77 1b4rA4 PHE 40 HZ -0.57 -0.05 -0.01 -0.04 7.32 6.65 1b4rA4 GLY 41 H 0.13 0.48 0.30 -0.55 8.43 8.79 1b4rA4 GLY 41 HA2 0.15 -0.06 0.21 -0.51 4.01 3.80 1b4rA4 GLY 41 HA3 0.26 0.20 0.65 -0.51 4.01 4.61 1b4rA4 ASP 42 H 0.19 0.04 -0.17 -0.55 8.40 7.92 1b4rA4 ASP 42 HA 0.49 0.25 0.85 -0.75 4.63 5.46 1b4rA4 ASP 42 HB2 -0.03 0.01 0.31 -0.04 2.71 2.96 1b4rA4 ASP 42 HB3 -0.08 0.03 0.00 -0.04 2.70 2.62 1b4rA4 GLY 43 H 0.00 0.27 0.23 -0.55 8.43 8.38 1b4rA4 GLY 43 HA2 0.04 0.15 0.58 -0.51 4.01 4.28 1b4rA4 GLY 43 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1b4rA4 SER 44 H 0.03 -0.03 -0.10 -0.55 8.46 7.82 1b4rA4 SER 44 HA -0.05 0.18 0.80 -0.75 4.49 4.67 1b4rA4 SER 44 HB2 -0.14 0.07 0.04 -0.04 3.95 3.88 1b4rA4 SER 44 HB3 -0.06 -0.01 -0.14 -0.04 3.93 3.67 1b4rA4 ALA 45 H -0.06 0.19 0.06 -0.55 8.40 8.04 1b4rA4 ALA 45 HA -0.00 -0.08 0.63 -0.75 4.34 4.13 1b4rA4 ALA 45 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1b4rA4 GLU 46 H -0.08 0.05 0.13 -0.55 8.60 8.15 1b4rA4 GLU 46 HA -0.09 0.15 0.45 -0.75 4.29 4.05 1b4rA4 GLU 46 HB2 -0.08 -0.04 0.08 -0.04 2.09 2.01 1b4rA4 GLU 46 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 1b4rA4 GLU 46 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 1b4rA4 GLU 46 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.32 1b4rA4 VAL 47 H -0.10 0.40 0.19 -0.55 8.24 8.19 1b4rA4 VAL 47 HA -0.33 0.12 0.81 -0.75 4.13 3.97 1b4rA4 VAL 47 HB 0.05 -0.19 0.08 -0.04 2.12 2.02 1b4rA4 VAL 47 HG13 -0.23 0.02 -0.19 -0.04 0.97 0.53 1b4rA4 VAL 47 HG23 -1.58 0.01 -0.57 -0.04 0.95 -1.23 1b4rA4 ASP 48 H -0.08 0.17 0.05 -0.55 8.40 7.99 1b4rA4 ASP 48 HA 0.04 0.20 0.92 -0.75 4.63 5.05 1b4rA4 ASP 48 HB2 -0.03 -0.06 0.18 -0.04 2.71 2.76 1b4rA4 ASP 48 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 1b4rA4 ALA 49 H 0.19 0.67 0.38 -0.55 8.40 9.09 1b4rA4 ALA 49 HA 0.06 0.11 0.92 -0.75 4.34 4.69 1b4rA4 ALA 49 HB3 0.27 0.00 0.10 -0.04 1.41 1.74 1b4rA4 ALA 50 H 0.09 0.16 0.25 -0.55 8.40 8.35 1b4rA4 ALA 50 HA 0.07 0.19 1.01 -0.75 4.34 4.86 1b4rA4 ALA 50 HB3 0.05 0.00 0.10 -0.04 1.41 1.51 1b4rA4 GLY 51 H 0.07 0.50 -0.26 -0.55 8.43 8.20 1b4rA4 GLY 51 HA2 0.06 0.05 -0.23 -0.51 4.01 3.38 1b4rA4 GLY 51 HA3 0.08 0.08 0.24 -0.51 4.01 3.89 1b4rA4 PRO 52 HA 0.16 0.05 0.42 -0.51 4.44 4.55 1b4rA4 PRO 52 HB2 0.20 0.22 0.30 -0.04 2.28 2.96 1b4rA4 PRO 52 HB3 0.10 -0.05 -0.01 -0.04 2.02 2.01 1b4rA4 PRO 52 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 1b4rA4 PRO 52 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 1b4rA4 PRO 52 HD2 0.08 0.14 0.08 -0.04 3.68 3.94 1b4rA4 PRO 52 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 1b4rA4 ALA 53 H 0.29 0.65 -0.50 -0.55 8.40 8.29 1b4rA4 ALA 53 HA 0.47 0.11 0.93 -0.75 4.34 5.10 1b4rA4 ALA 53 HB3 0.13 -0.01 -0.05 -0.04 1.41 1.44 1b4rA4 ALA 54 H -0.08 0.75 0.18 -0.55 8.40 8.70 1b4rA4 ALA 54 HA -0.21 0.01 0.43 -0.75 4.34 3.82 1b4rA4 ALA 54 HB3 -1.32 0.02 -0.15 -0.04 1.41 -0.08 1b4rA4 SER 55 H -0.26 0.14 0.15 -0.55 8.46 7.94 1b4rA4 SER 55 HA -0.15 -0.10 1.11 -0.75 4.49 4.60 1b4rA4 SER 55 HB2 -0.18 -0.01 -0.05 -0.04 3.95 3.66 1b4rA4 SER 55 HB3 -0.09 0.16 0.19 -0.04 3.93 4.16 1b4rA4 HIS 56 H -0.18 0.73 0.23 -0.55 8.41 8.65 1b4rA4 HIS 56 HA -1.80 0.13 0.87 -0.75 4.63 3.07 1b4rA4 HIS 56 HB2 -0.42 0.01 -0.00 -0.04 3.26 2.81 1b4rA4 HIS 56 HB3 -1.07 -0.02 -0.15 -0.04 3.20 1.92 1b4rA4 HIS 56 HD2 -1.91 -0.02 -0.43 -0.04 6.97 4.57 1b4rA4 HIS 56 HE1 0.16 0.18 -0.10 -0.04 7.75 7.95 1b4rA4 ARG 57 H -0.76 0.12 0.08 -0.55 8.46 7.35 1b4rA4 ARG 57 HA -0.26 0.34 1.01 -0.75 4.34 4.68 1b4rA4 ARG 57 HB2 -0.13 0.04 0.01 -0.04 1.90 1.78 1b4rA4 ARG 57 HB3 -0.16 0.06 -0.06 -0.04 1.80 1.61 1b4rA4 ARG 57 HG2 -0.18 -0.10 0.26 -0.04 1.67 1.60 1b4rA4 ARG 57 HG3 -0.07 -0.05 0.11 -0.04 1.67 1.62 1b4rA4 ARG 57 HD2 0.12 -0.01 0.02 -0.04 3.22 3.31 1b4rA4 ARG 57 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.17 1b4rA4 TYR 58 H -0.21 0.60 0.16 -0.55 8.29 8.29 1b4rA4 TYR 58 HA -0.40 0.02 0.80 -0.75 4.56 4.23 1b4rA4 TYR 58 HB2 -0.22 0.06 0.06 -0.04 3.06 2.92 1b4rA4 TYR 58 HB3 -0.41 0.09 -0.08 -0.04 2.98 2.53 1b4rA4 TYR 58 HD2 -0.99 0.01 -0.09 -0.04 7.15 6.04 1b4rA4 TYR 58 HE2 -0.18 0.07 -0.20 -0.04 6.85 6.51 1b4rA4 VAL 59 H 0.03 0.07 0.19 -0.55 8.24 7.98 1b4rA4 VAL 59 HA 0.04 0.11 1.03 -0.75 4.13 4.56 1b4rA4 VAL 59 HB 0.08 -0.02 0.07 -0.04 2.12 2.21 1b4rA4 VAL 59 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1b4rA4 VAL 59 HG23 0.00 0.00 -0.23 -0.04 0.95 0.69 1b4rA4 LEU 60 H 0.28 -0.05 0.13 -0.55 8.37 8.19 1b4rA4 LEU 60 HA 0.12 0.19 0.66 -0.75 4.35 4.57 1b4rA4 LEU 60 HB2 0.23 -0.09 0.09 -0.04 1.64 1.83 1b4rA4 LEU 60 HB3 0.18 0.04 -0.13 -0.04 1.64 1.70 1b4rA4 LEU 60 HG 0.08 0.05 0.08 -0.04 1.64 1.81 1b4rA4 LEU 60 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1b4rA4 LEU 60 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 1b4rA4 PRO 61 HA 0.10 0.01 0.19 -0.51 4.44 4.23 1b4rA4 PRO 61 HB2 0.04 -0.04 -0.10 -0.04 2.28 2.13 1b4rA4 PRO 61 HB3 0.05 0.35 -0.20 -0.04 2.02 2.18 1b4rA4 PRO 61 HG2 0.04 -0.05 0.08 -0.04 2.03 2.06 1b4rA4 PRO 61 HG3 0.04 0.09 0.03 -0.04 2.03 2.16 1b4rA4 PRO 61 HD2 0.07 0.04 0.20 -0.04 3.68 3.94 1b4rA4 PRO 61 HD3 0.07 0.19 0.25 -0.04 3.65 4.12 1b4rA4 GLY 62 H 0.08 0.36 0.24 -0.55 8.43 8.56 1b4rA4 GLY 62 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1b4rA4 GLY 62 HA3 -0.05 0.07 0.61 -0.51 4.01 4.12 1b4rA4 ARG 63 H -0.14 0.21 0.14 -0.55 8.46 8.12 1b4rA4 ARG 63 HA -0.00 0.37 1.22 -0.75 4.34 5.17 1b4rA4 ARG 63 HB2 -0.04 -0.04 0.12 -0.04 1.90 1.90 1b4rA4 ARG 63 HB3 -0.01 0.04 0.04 -0.04 1.80 1.84 1b4rA4 ARG 63 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.58 1b4rA4 ARG 63 HG3 -0.02 -0.16 -0.44 -0.04 1.67 1.01 1b4rA4 ARG 63 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1b4rA4 ARG 63 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 1b4rA4 TYR 64 H 0.06 0.50 0.34 -0.55 8.29 8.64 1b4rA4 TYR 64 HA 0.04 0.21 0.92 -0.75 4.56 4.98 1b4rA4 TYR 64 HB2 -0.62 -0.10 0.01 -0.04 3.06 2.30 1b4rA4 TYR 64 HB3 0.24 0.19 -0.03 -0.04 2.98 3.33 1b4rA4 TYR 64 HD2 -0.01 0.06 -0.26 -0.04 7.15 6.89 1b4rA4 TYR 64 HE2 0.08 0.18 -0.05 -0.04 6.85 7.02 1b4rA4 HIS 65 H 0.31 0.23 0.21 -0.55 8.41 8.62 1b4rA4 HIS 65 HA 0.11 0.17 1.07 -0.75 4.63 5.22 1b4rA4 HIS 65 HB2 0.06 -0.03 0.02 -0.04 3.26 3.27 1b4rA4 HIS 65 HB3 0.10 -0.02 0.14 -0.04 3.20 3.38 1b4rA4 HIS 65 HD2 0.10 -0.07 -0.31 -0.04 6.97 6.65 1b4rA4 HIS 65 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 1b4rA4 VAL 66 H -0.37 0.79 0.24 -0.55 8.24 8.34 1b4rA4 VAL 66 HA 0.23 0.54 1.05 -0.75 4.13 5.19 1b4rA4 VAL 66 HB -0.01 -0.19 -0.11 -0.04 2.12 1.77 1b4rA4 VAL 66 HG13 0.25 -0.01 -0.19 -0.04 0.97 0.98 1b4rA4 VAL 66 HG23 -0.26 0.02 -0.30 -0.04 0.95 0.37 1b4rA4 THR 67 H 0.25 0.29 0.27 -0.55 8.28 8.53 1b4rA4 THR 67 HA 0.00 0.20 0.45 -0.75 4.39 4.28 1b4rA4 THR 67 HB 0.12 0.12 0.16 -0.04 4.32 4.68 1b4rA4 THR 67 HG23 0.22 0.06 -0.37 -0.04 1.22 1.09 1b4rA4 ALA 68 H -0.09 0.38 0.20 -0.55 8.40 8.34 1b4rA4 ALA 68 HA -0.25 0.34 0.73 -0.75 4.34 4.41 1b4rA4 ALA 68 HB3 -0.99 -0.02 -0.28 -0.04 1.41 0.08 1b4rA4 VAL 69 H -0.14 0.87 0.28 -0.55 8.24 8.70 1b4rA4 VAL 69 HA -0.10 0.44 1.20 -0.75 4.13 4.91 1b4rA4 VAL 69 HB -0.04 -0.03 0.05 -0.04 2.12 2.06 1b4rA4 VAL 69 HG13 -0.03 0.06 0.19 -0.04 0.97 1.14 1b4rA4 VAL 69 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1b4rA4 LEU 70 H -0.10 0.48 0.34 -0.55 8.37 8.54 1b4rA4 LEU 70 HA -0.05 0.10 0.92 -0.75 4.35 4.56 1b4rA4 LEU 70 HB2 -0.03 -0.06 -0.09 -0.04 1.64 1.42 1b4rA4 LEU 70 HB3 -0.03 0.09 -0.03 -0.04 1.64 1.63 1b4rA4 LEU 70 HG -0.09 0.01 0.17 -0.04 1.64 1.68 1b4rA4 LEU 70 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1b4rA4 LEU 70 HD23 -0.24 -0.01 -0.31 -0.04 0.89 0.28 1b4rA4 ALA 71 H -0.00 0.70 0.38 -0.55 8.40 8.93 1b4rA4 ALA 71 HA -0.01 0.17 1.10 -0.75 4.34 4.85 1b4rA4 ALA 71 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1b4rA4 LEU 72 H -0.00 0.61 0.32 -0.55 8.37 8.76 1b4rA4 LEU 72 HA 0.01 0.14 0.92 -0.75 4.35 4.66 1b4rA4 LEU 72 HB2 0.00 -0.09 0.14 -0.04 1.64 1.65 1b4rA4 LEU 72 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1b4rA4 LEU 72 HG 0.01 -0.10 -0.06 -0.04 1.64 1.45 1b4rA4 LEU 72 HD13 -0.00 -0.06 -0.38 -0.04 0.93 0.45 1b4rA4 LEU 72 HD23 0.01 0.01 -0.25 -0.04 0.89 0.62 1b4rA4 GLY 73 H -0.00 0.11 0.03 -0.55 8.43 8.02 1b4rA4 GLY 73 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 1b4rA4 GLY 73 HA3 0.00 0.25 0.88 -0.51 4.01 4.63 1b4rA4 ALA 74 H 0.00 0.14 -0.25 -0.55 8.40 7.74 1b4rA4 ALA 74 HA -0.00 0.23 0.88 -0.75 4.34 4.70 1b4rA4 ALA 74 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1b4rA4 GLY 75 H -0.00 -0.07 0.07 -0.55 8.43 7.88 1b4rA4 GLY 75 HA2 -0.00 0.22 0.77 -0.51 4.01 4.49 1b4rA4 GLY 75 HA3 -0.00 0.05 0.27 -0.51 4.01 3.81 1b4rA4 SER 76 H -0.01 0.28 0.21 -0.55 8.46 8.38 1b4rA4 SER 76 HA -0.02 0.17 0.66 -0.75 4.49 4.55 1b4rA4 SER 76 HB2 -0.02 0.29 0.22 -0.04 3.95 4.40 1b4rA4 SER 76 HB3 -0.01 -0.09 -0.27 -0.04 3.93 3.52 1b4rA4 ALA 77 H -0.05 0.26 0.30 -0.55 8.40 8.37 1b4rA4 ALA 77 HA -0.03 0.18 0.88 -0.75 4.34 4.62 1b4rA4 ALA 77 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 1b4rA4 LEU 78 H -0.04 0.17 0.18 -0.55 8.37 8.14 1b4rA4 LEU 78 HA -0.07 0.23 1.01 -0.75 4.35 4.76 1b4rA4 LEU 78 HB2 -0.02 0.00 0.13 -0.04 1.64 1.71 1b4rA4 LEU 78 HB3 -0.02 0.05 0.05 -0.04 1.64 1.67 1b4rA4 LEU 78 HG -0.03 -0.13 -0.13 -0.04 1.64 1.31 1b4rA4 LEU 78 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1b4rA4 LEU 78 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1b4rA4 LEU 79 H -0.10 0.27 0.34 -0.55 8.37 8.33 1b4rA4 LEU 79 HA -0.07 0.26 0.90 -0.75 4.35 4.68 1b4rA4 LEU 79 HB2 -0.31 0.14 0.05 -0.04 1.64 1.48 1b4rA4 LEU 79 HB3 -0.20 -0.09 -0.25 -0.04 1.64 1.06 1b4rA4 LEU 79 HG -0.30 -0.03 -0.25 -0.04 1.64 1.02 1b4rA4 LEU 79 HD13 -0.13 -0.03 -0.20 -0.04 0.93 0.53 1b4rA4 LEU 79 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.67 1b4rA4 GLY 80 H -0.02 0.16 -0.02 -0.55 8.43 8.00 1b4rA4 GLY 80 HA2 -0.06 0.38 0.85 -0.51 4.01 4.68 1b4rA4 GLY 80 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 1b4rA4 THR 81 H -0.07 0.16 -0.07 -0.55 8.28 7.76 1b4rA4 THR 81 HA 0.02 0.21 0.88 -0.75 4.39 4.75 1b4rA4 THR 81 HB 0.13 0.05 0.09 -0.04 4.32 4.54 1b4rA4 THR 81 HG23 0.22 -0.03 -0.21 -0.04 1.22 1.17 1b4rA4 ASP 82 H 0.05 0.23 0.20 -0.55 8.40 8.34 1b4rA4 ASP 82 HA 0.01 0.22 0.85 -0.75 4.63 4.95 1b4rA4 ASP 82 HB2 0.05 -0.03 -0.19 -0.04 2.71 2.49 1b4rA4 ASP 82 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.62 1b4rA4 VAL 83 H -0.01 0.55 0.29 -0.55 8.24 8.52 1b4rA4 VAL 83 HA -0.02 0.21 0.98 -0.75 4.13 4.55 1b4rA4 VAL 83 HB 0.01 0.06 -0.04 -0.04 2.12 2.11 1b4rA4 VAL 83 HG13 -0.33 -0.02 -0.16 -0.04 0.97 0.41 1b4rA4 VAL 83 HG23 -0.41 -0.03 -0.31 -0.04 0.95 0.16 1b4rA4 GLN 84 H -0.03 0.18 0.12 -0.55 8.47 8.19 1b4rA4 GLN 84 HA -0.01 0.35 1.20 -0.75 4.36 5.14 1b4rA4 GLN 84 HB2 -0.00 -0.06 0.22 -0.04 2.15 2.27 1b4rA4 GLN 84 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1b4rA4 GLN 84 HG2 -0.00 0.05 -0.07 -0.04 2.40 2.33 1b4rA4 GLN 84 HG3 -0.01 -0.12 -0.31 -0.04 2.39 1.91 1b4rA4 GLN 84 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1b4rA4 GLN 84 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61 1b4rA4 VAL 85 H 0.03 0.34 0.15 -0.55 8.24 8.21 1b4rA4 VAL 85 HA 0.01 0.33 0.68 -0.75 4.13 4.40 1b4rA4 VAL 85 HB 0.15 -0.06 0.10 -0.04 2.12 2.27 1b4rA4 VAL 85 HG13 0.06 -0.03 -0.55 -0.04 0.97 0.42 1b4rA4 VAL 85 HG23 -0.16 -0.04 -0.21 -0.04 0.95 0.51 1b4rA4 GLU 86 H 0.03 0.51 0.33 -0.55 8.60 8.94 1b4rA4 GLU 86 HA 0.03 0.21 0.84 -0.75 4.29 4.61 1b4rA4 GLU 86 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1b4rA4 GLU 86 HB3 0.02 -0.11 0.17 -0.04 1.99 2.03 1b4rA4 GLU 86 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 1b4rA4 GLU 86 HG3 0.02 0.04 -0.66 -0.04 2.34 1.70 1b4rA4 ALA 87 H 0.02 0.10 0.07 -0.55 8.40 8.04 1b4rA4 ALA 87 HA 0.02 0.08 0.23 -0.75 4.34 3.91 1b4rA4 ALA 87 HB3 0.03 0.01 -0.02 -0.04 1.41 1.38