============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 30 0.900 87.770 4.247 21.032 -99.200 -91.000 TYR 32 0.840 83.746 6.508 26.196 -99.200 -91.000 TRP 35 1.040 77.336 16.966 20.385 -99.200 -91.000 TRP6 35 1.020 78.324 18.434 18.779 -99.200 -91.000 TYR 36 0.840 79.330 20.056 27.959 -99.200 -91.000 TYR 49 0.840 74.716 11.088 29.381 -99.200 -91.000 TYR 50 0.840 78.525 5.989 24.747 -99.200 -91.000 PHE 62 1.000 68.282 21.040 21.998 -99.200 -91.000 TYR 71 0.840 81.847 10.631 17.809 -99.200 -91.000 PHE 73 1.000 73.351 19.359 19.826 -99.200 -91.000 TYR 86 0.840 73.377 24.639 20.859 -99.200 -91.000 TYR 87 0.840 81.491 26.431 23.428 -99.200 -91.000 HIS 90 0.900 88.581 13.376 23.748 -99.200 -91.000 PHE 91 1.000 84.219 14.307 29.684 -99.200 -91.000 TRP 92 1.040 89.788 7.110 23.540 -99.200 -91.000 TRP6 92 1.020 88.934 5.162 24.513 -99.200 -91.000 PHE 98 1.000 84.967 22.165 26.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bvlB1 ASP 1 HA 0.06 -0.10 0.16 -0.75 4.63 3.99 1bvlB1 ASP 1 HB2 0.05 0.08 -0.13 -0.04 2.71 2.67 1bvlB1 ASP 1 HB3 0.02 0.08 0.08 -0.04 2.70 2.84 1bvlB1 ILE 2 H 0.10 0.07 -0.01 -0.55 8.25 7.85 1bvlB1 ILE 2 HA 0.03 0.15 0.40 -0.75 4.18 4.00 1bvlB1 ILE 2 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 1bvlB1 ILE 2 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1bvlB1 ILE 2 HG13 -0.48 -0.08 -0.07 -0.04 1.21 0.54 1bvlB1 ILE 2 HG23 -0.08 0.10 -0.19 -0.04 0.93 0.73 1bvlB1 ILE 2 HD13 0.07 0.05 -0.13 -0.04 0.88 0.84 1bvlB1 GLN 3 H 0.04 0.12 0.32 -0.55 8.47 8.41 1bvlB1 GLN 3 HA 0.05 0.12 0.67 -0.75 4.36 4.45 1bvlB1 GLN 3 HB2 0.04 0.04 0.14 -0.04 2.15 2.32 1bvlB1 GLN 3 HB3 0.04 0.02 0.21 -0.04 2.02 2.24 1bvlB1 GLN 3 HG2 0.05 0.07 -0.43 -0.04 2.40 2.05 1bvlB1 GLN 3 HG3 0.04 0.01 -0.05 -0.04 2.39 2.35 1bvlB1 GLN 3 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 1bvlB1 GLN 3 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1bvlB1 MET 4 H 0.06 0.24 0.12 -0.55 8.47 8.34 1bvlB1 MET 4 HA 0.05 0.14 0.79 -0.75 4.52 4.75 1bvlB1 MET 4 HB2 0.06 0.06 -0.27 -0.04 2.15 1.96 1bvlB1 MET 4 HB3 0.06 0.02 -0.38 -0.04 2.03 1.69 1bvlB1 MET 4 HG2 -0.02 -0.00 -0.30 -0.04 2.63 2.26 1bvlB1 MET 4 HG3 0.01 -0.10 -0.25 -0.04 2.56 2.18 1bvlB1 MET 4 HE3 -0.05 -0.03 -0.16 -0.04 2.10 1.82 1bvlB1 THR 5 H 0.06 0.27 -0.10 -0.55 8.28 7.97 1bvlB1 THR 5 HA 0.07 0.16 1.06 -0.75 4.39 4.93 1bvlB1 THR 5 HB 0.06 0.08 0.15 -0.04 4.32 4.58 1bvlB1 THR 5 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.19 1bvlB1 GLN 6 H 0.10 0.09 0.16 -0.55 8.47 8.27 1bvlB1 GLN 6 HA 0.16 0.44 1.12 -0.75 4.36 5.33 1bvlB1 GLN 6 HB2 0.09 -0.06 0.03 -0.04 2.15 2.16 1bvlB1 GLN 6 HB3 0.13 -0.28 0.17 -0.04 2.02 1.99 1bvlB1 GLN 6 HG2 0.24 0.15 -0.18 -0.04 2.40 2.56 1bvlB1 GLN 6 HG3 0.37 0.02 -0.18 -0.04 2.39 2.56 1bvlB1 GLN 6 HE21 0.19 0.12 0.19 -0.04 6.97 7.43 1bvlB1 GLN 6 HE22 0.06 -0.05 0.10 -0.04 7.69 7.75 1bvlB1 SER 7 H 0.19 0.60 0.33 -0.55 8.46 9.03 1bvlB1 SER 7 HA 0.10 0.03 0.38 -0.75 4.49 4.25 1bvlB1 SER 7 HB2 0.07 -0.05 0.05 -0.04 3.95 3.98 1bvlB1 SER 7 HB3 0.08 0.12 -0.22 -0.04 3.93 3.87 1bvlB1 PRO 8 HA 0.06 0.09 0.42 -0.51 4.44 4.50 1bvlB1 PRO 8 HB2 0.04 0.00 0.01 -0.04 2.28 2.30 1bvlB1 PRO 8 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1bvlB1 PRO 8 HG2 0.05 -0.03 -0.15 -0.04 2.03 1.86 1bvlB1 PRO 8 HG3 0.03 0.07 0.04 -0.04 2.03 2.14 1bvlB1 PRO 8 HD2 0.06 0.09 0.26 -0.04 3.68 4.05 1bvlB1 PRO 8 HD3 0.04 0.14 0.38 -0.04 3.65 4.17 1bvlB1 SER 9 H 0.05 0.14 0.18 -0.55 8.46 8.29 1bvlB1 SER 9 HA 0.06 0.27 0.38 -0.75 4.49 4.45 1bvlB1 SER 9 HB2 0.05 0.08 0.13 -0.04 3.95 4.18 1bvlB1 SER 9 HB3 0.05 -0.04 0.19 -0.04 3.93 4.08 1bvlB1 SER 10 H 0.04 0.03 -0.32 -0.55 8.46 7.67 1bvlB1 SER 10 HA 0.05 0.10 0.74 -0.75 4.49 4.62 1bvlB1 SER 10 HB2 0.03 0.03 -0.31 -0.04 3.95 3.66 1bvlB1 SER 10 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 1bvlB1 LEU 11 H 0.05 0.52 0.19 -0.55 8.37 8.58 1bvlB1 LEU 11 HA 0.03 0.18 1.12 -0.75 4.35 4.92 1bvlB1 LEU 11 HB2 0.02 0.02 0.11 -0.04 1.64 1.74 1bvlB1 LEU 11 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 1bvlB1 LEU 11 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 1bvlB1 LEU 11 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1bvlB1 LEU 11 HD23 0.01 -0.01 -0.38 -0.04 0.89 0.47 1bvlB1 SER 12 H 0.02 0.17 0.19 -0.55 8.46 8.29 1bvlB1 SER 12 HA 0.02 0.41 0.97 -0.75 4.49 5.14 1bvlB1 SER 12 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1bvlB1 SER 12 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.76 1bvlB1 ALA 13 H 0.01 0.61 0.30 -0.55 8.40 8.78 1bvlB1 ALA 13 HA -0.00 0.10 0.86 -0.75 4.34 4.55 1bvlB1 ALA 13 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.26 1bvlB1 SER 14 H -0.01 0.14 0.21 -0.55 8.46 8.26 1bvlB1 SER 14 HA 0.00 0.05 0.69 -0.75 4.49 4.47 1bvlB1 SER 14 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 1bvlB1 SER 14 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.06 1bvlB1 VAL 15 H -0.00 0.05 0.14 -0.55 8.24 7.88 1bvlB1 VAL 15 HA -0.02 0.17 0.41 -0.75 4.13 3.94 1bvlB1 VAL 15 HB -0.00 -0.01 0.03 -0.04 2.12 2.09 1bvlB1 VAL 15 HG13 -0.00 -0.02 0.09 -0.04 0.97 1.00 1bvlB1 VAL 15 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.92 1bvlB1 GLY 16 H -0.04 0.70 0.08 -0.55 8.43 8.63 1bvlB1 GLY 16 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.74 1bvlB1 GLY 16 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1bvlB1 ASP 17 H -0.03 0.41 -1.09 -0.55 8.40 7.13 1bvlB1 ASP 17 HA -0.04 0.00 0.39 -0.75 4.63 4.22 1bvlB1 ASP 17 HB2 -0.03 0.28 0.04 -0.04 2.71 2.96 1bvlB1 ASP 17 HB3 -0.04 0.14 -0.10 -0.04 2.70 2.66 1bvlB1 ARG 18 H -0.06 0.04 0.19 -0.55 8.46 8.08 1bvlB1 ARG 18 HA -0.12 0.21 0.45 -0.75 4.34 4.14 1bvlB1 ARG 18 HB2 -0.07 -0.07 0.16 -0.04 1.90 1.88 1bvlB1 ARG 18 HB3 -0.08 -0.07 -0.06 -0.04 1.80 1.54 1bvlB1 ARG 18 HG2 -0.13 0.02 0.15 -0.04 1.67 1.67 1bvlB1 ARG 18 HG3 -0.10 0.34 0.20 -0.04 1.67 2.07 1bvlB1 ARG 18 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.05 1bvlB1 ARG 18 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.09 1bvlB1 VAL 19 H -0.17 0.89 0.32 -0.55 8.24 8.73 1bvlB1 VAL 19 HA -0.09 0.08 0.70 -0.75 4.13 4.07 1bvlB1 VAL 19 HB -0.11 0.01 -0.38 -0.04 2.12 1.60 1bvlB1 VAL 19 HG13 -0.18 -0.05 -0.11 -0.04 0.97 0.59 1bvlB1 VAL 19 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.82 1bvlB1 THR 20 H -0.09 0.26 0.10 -0.55 8.28 8.00 1bvlB1 THR 20 HA -0.22 0.31 1.03 -0.75 4.39 4.75 1bvlB1 THR 20 HB -0.07 -0.03 0.08 -0.04 4.32 4.26 1bvlB1 THR 20 HG23 -0.09 -0.01 -0.18 -0.04 1.22 0.89 1bvlB1 ILE 21 H -0.20 0.92 0.44 -0.55 8.25 8.86 1bvlB1 ILE 21 HA 0.03 0.24 0.97 -0.75 4.18 4.67 1bvlB1 ILE 21 HB 0.20 -0.01 0.00 -0.04 1.89 2.04 1bvlB1 ILE 21 HG12 -0.07 0.07 0.06 -0.04 1.49 1.50 1bvlB1 ILE 21 HG13 -0.13 -0.07 -0.04 -0.04 1.21 0.92 1bvlB1 ILE 21 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 1bvlB1 ILE 21 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 1bvlB1 THR 22 H 0.16 0.55 0.33 -0.55 8.28 8.76 1bvlB1 THR 22 HA 0.34 0.12 1.17 -0.75 4.39 5.26 1bvlB1 THR 22 HB 0.18 0.09 -0.01 -0.04 4.32 4.53 1bvlB1 THR 22 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.10 1bvlB1 CYS 23 H 0.53 0.54 0.21 -0.55 8.50 9.24 1bvlB1 CYS 23 HA 0.19 0.17 0.86 -0.75 4.58 5.04 1bvlB1 CYS 23 HB2 0.09 0.01 -0.03 -0.04 2.97 3.00 1bvlB1 CYS 23 HB3 -0.02 -0.03 -0.17 -0.04 2.97 2.71 1bvlB1 ARG 24 H 0.11 0.49 0.08 -0.55 8.46 8.58 1bvlB1 ARG 24 HA 0.17 0.27 1.13 -0.75 4.34 5.15 1bvlB1 ARG 24 HB2 0.08 0.00 0.07 -0.04 1.90 2.01 1bvlB1 ARG 24 HB3 0.10 -0.03 -0.05 -0.04 1.80 1.78 1bvlB1 ARG 24 HG2 0.07 0.07 0.09 -0.04 1.67 1.86 1bvlB1 ARG 24 HG3 0.07 -0.04 0.17 -0.04 1.67 1.83 1bvlB1 ARG 24 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1bvlB1 ARG 24 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1bvlB1 ALA 25 H 0.12 0.24 0.11 -0.55 8.40 8.33 1bvlB1 ALA 25 HA 0.03 0.13 0.63 -0.75 4.34 4.37 1bvlB1 ALA 25 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 1bvlB1 SER 26 H 0.02 0.52 0.19 -0.55 8.46 8.65 1bvlB1 SER 26 HA 0.03 0.08 0.72 -0.75 4.49 4.57 1bvlB1 SER 26 HB2 0.03 -0.00 0.12 -0.04 3.95 4.05 1bvlB1 SER 26 HB3 0.03 0.03 0.09 -0.04 3.93 4.05 1bvlB1 GLY 27 H 0.02 0.21 -0.26 -0.55 8.43 7.85 1bvlB1 GLY 27 HA2 0.03 -0.07 0.30 -0.51 4.01 3.75 1bvlB1 GLY 27 HA3 0.05 0.26 0.76 -0.51 4.01 4.56 1bvlB1 ASN 28 H -0.01 0.08 0.04 -0.55 8.53 8.08 1bvlB1 ASN 28 HA -0.03 0.23 0.19 -0.75 4.76 4.39 1bvlB1 ASN 28 HB2 -0.16 -0.03 0.08 -0.04 2.88 2.73 1bvlB1 ASN 28 HB3 -0.17 0.07 0.13 -0.04 2.79 2.78 1bvlB1 ASN 28 HD21 -1.15 0.01 0.05 -0.04 7.03 5.90 1bvlB1 ASN 28 HD22 -0.65 0.07 0.03 -0.04 7.74 7.15 1bvlB1 ILE 29 H 0.04 0.33 0.28 -0.55 8.25 8.35 1bvlB1 ILE 29 HA -0.09 0.30 0.96 -0.75 4.18 4.60 1bvlB1 ILE 29 HB 0.12 -0.13 0.23 -0.04 1.89 2.06 1bvlB1 ILE 29 HG12 -0.05 -0.19 -0.33 -0.04 1.49 0.89 1bvlB1 ILE 29 HG13 -0.03 0.02 -0.12 -0.04 1.21 1.05 1bvlB1 ILE 29 HG23 -0.25 0.06 -0.07 -0.04 0.93 0.63 1bvlB1 ILE 29 HD13 -0.14 0.03 -0.03 -0.04 0.88 0.70 1bvlB1 HIS 30 H -0.19 0.08 -0.19 -0.55 8.41 7.56 1bvlB1 HIS 30 HA -0.19 -0.05 0.29 -0.75 4.63 3.92 1bvlB1 HIS 30 HB2 -0.55 0.16 -0.07 -0.04 3.26 2.75 1bvlB1 HIS 30 HB3 -0.38 0.03 0.18 -0.04 3.20 2.98 1bvlB1 HIS 30 HD2 -0.32 0.01 0.01 -0.04 6.97 6.62 1bvlB1 HIS 30 HE1 -0.30 0.04 -0.03 -0.04 7.75 7.41 1bvlB1 ASN 31 H 0.35 0.09 -0.25 -0.55 8.53 8.17 1bvlB1 ASN 31 HA 0.50 0.02 0.11 -0.75 4.76 4.63 1bvlB1 ASN 31 HB2 -0.13 0.37 0.30 -0.04 2.88 3.37 1bvlB1 ASN 31 HB3 -0.68 0.03 0.04 -0.04 2.79 2.14 1bvlB1 ASN 31 HD21 -0.17 -0.03 0.00 -0.04 7.03 6.79 1bvlB1 ASN 31 HD22 -0.33 0.06 -0.00 -0.04 7.74 7.42 1bvlB1 TYR 32 H 0.16 0.31 -0.86 -0.55 8.29 7.34 1bvlB1 TYR 32 HA 0.33 0.09 0.50 -0.75 4.56 4.72 1bvlB1 TYR 32 HB2 0.37 0.41 0.27 -0.04 3.06 4.08 1bvlB1 TYR 32 HB3 0.37 -0.20 0.09 -0.04 2.98 3.20 1bvlB1 TYR 32 HD2 0.38 0.01 0.01 -0.04 7.15 7.51 1bvlB1 TYR 32 HE2 0.20 -0.03 -0.00 -0.04 6.85 6.98 1bvlB1 LEU 33 H 0.12 0.62 -0.05 -0.55 8.37 8.50 1bvlB1 LEU 33 HA -0.01 0.18 0.61 -0.75 4.35 4.38 1bvlB1 LEU 33 HB2 -0.58 -0.06 -0.31 -0.04 1.64 0.64 1bvlB1 LEU 33 HB3 -0.24 0.00 -0.14 -0.04 1.64 1.23 1bvlB1 LEU 33 HG -0.56 0.09 -0.30 -0.04 1.64 0.83 1bvlB1 LEU 33 HD13 -0.32 -0.01 -0.25 -0.04 0.93 0.31 1bvlB1 LEU 33 HD23 -0.17 0.00 -0.21 -0.04 0.89 0.47 1bvlB1 ALA 34 H -0.09 0.37 0.17 -0.55 8.40 8.30 1bvlB1 ALA 34 HA 0.03 0.19 0.94 -0.75 4.34 4.74 1bvlB1 ALA 34 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 1bvlB1 TRP 35 H 0.03 0.72 0.33 -0.55 7.97 8.51 1bvlB1 TRP 35 HA -0.16 0.22 0.98 -0.75 4.62 4.90 1bvlB1 TRP 35 HB2 -0.37 -0.05 0.06 -0.04 3.23 2.82 1bvlB1 TRP 35 HB3 -0.80 0.03 -0.04 -0.04 3.23 2.38 1bvlB1 TRP 35 HD1 0.06 0.04 -0.24 -0.04 7.22 7.03 1bvlB1 TRP 35 HE1 0.14 0.05 -0.21 -0.04 10.20 10.13 1bvlB1 TRP 35 HE3 -0.26 0.03 -0.28 -0.04 7.59 7.04 1bvlB1 TRP 35 HZ2 0.15 -0.04 -0.38 -0.04 7.44 7.14 1bvlB1 TRP 35 HZ3 0.07 0.00 -0.27 -0.04 7.13 6.89 1bvlB1 TRP 35 HH2 0.12 -0.10 -0.53 -0.04 7.19 6.63 1bvlB1 TYR 36 H 0.21 0.58 0.35 -0.55 8.29 8.88 1bvlB1 TYR 36 HA 0.08 0.22 1.11 -0.75 4.56 5.22 1bvlB1 TYR 36 HB2 0.22 -0.09 0.07 -0.04 3.06 3.22 1bvlB1 TYR 36 HB3 0.11 -0.02 -0.05 -0.04 2.98 2.98 1bvlB1 TYR 36 HD2 0.17 0.06 -0.37 -0.04 7.15 6.97 1bvlB1 TYR 36 HE2 0.09 -0.00 -0.19 -0.04 6.85 6.70 1bvlB1 GLN 37 H 0.10 0.55 0.32 -0.55 8.47 8.89 1bvlB1 GLN 37 HA -0.50 0.25 0.96 -0.75 4.36 4.32 1bvlB1 GLN 37 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 1bvlB1 GLN 37 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.03 1bvlB1 GLN 37 HG2 -0.30 0.05 -0.27 -0.04 2.40 1.83 1bvlB1 GLN 37 HG3 -0.21 0.03 -0.10 -0.04 2.39 2.07 1bvlB1 GLN 37 HE21 0.10 0.01 -0.04 -0.04 6.97 7.00 1bvlB1 GLN 37 HE22 0.18 -0.02 -0.05 -0.04 7.69 7.76 1bvlB1 GLN 38 H -0.25 0.90 0.26 -0.55 8.47 8.83 1bvlB1 GLN 38 HA -0.02 0.19 0.88 -0.75 4.36 4.66 1bvlB1 GLN 38 HB2 0.09 -0.08 -0.14 -0.04 2.15 1.97 1bvlB1 GLN 38 HB3 0.10 -0.01 0.02 -0.04 2.02 2.09 1bvlB1 GLN 38 HG2 0.02 -0.05 -0.53 -0.04 2.40 1.80 1bvlB1 GLN 38 HG3 0.00 0.14 -0.36 -0.04 2.39 2.14 1bvlB1 GLN 38 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.82 1bvlB1 GLN 38 HE22 0.12 -0.05 -0.14 -0.04 7.69 7.57 1bvlB1 LYS 39 H -0.02 0.22 -0.02 -0.55 8.42 8.05 1bvlB1 LYS 39 HA -0.03 0.16 0.81 -0.75 4.32 4.51 1bvlB1 LYS 39 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 1bvlB1 LYS 39 HB3 0.00 0.05 -0.11 -0.04 1.79 1.68 1bvlB1 LYS 39 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 1bvlB1 LYS 39 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 1bvlB1 LYS 39 HD2 0.02 -0.01 -0.17 -0.04 1.69 1.49 1bvlB1 LYS 39 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 1bvlB1 LYS 39 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1bvlB1 LYS 39 HE3 0.05 0.04 -0.17 -0.04 2.99 2.87 1bvlB1 PRO 40 HA 0.01 -0.03 0.30 -0.51 4.44 4.21 1bvlB1 PRO 40 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1bvlB1 PRO 40 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1bvlB1 PRO 40 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1bvlB1 PRO 40 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1bvlB1 PRO 40 HD2 0.00 0.15 0.25 -0.04 3.68 4.04 1bvlB1 PRO 40 HD3 0.00 0.11 0.25 -0.04 3.65 3.97 1bvlB1 GLY 41 H -0.00 0.10 0.10 -0.55 8.43 8.08 1bvlB1 GLY 41 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 1bvlB1 GLY 41 HA3 -0.00 0.16 0.67 -0.51 4.01 4.32 1bvlB1 LYS 42 H -0.00 0.43 -0.04 -0.55 8.42 8.25 1bvlB1 LYS 42 HA -0.01 0.06 0.68 -0.75 4.32 4.30 1bvlB1 LYS 42 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1bvlB1 LYS 42 HB3 0.00 0.15 0.11 -0.04 1.79 2.01 1bvlB1 LYS 42 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1bvlB1 LYS 42 HG3 0.00 -0.05 0.09 -0.04 1.46 1.47 1bvlB1 LYS 42 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1bvlB1 LYS 42 HD3 0.00 -0.02 -0.17 -0.04 1.68 1.45 1bvlB1 LYS 42 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1bvlB1 LYS 42 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1bvlB1 ALA 43 H -0.01 0.04 0.15 -0.55 8.40 8.03 1bvlB1 ALA 43 HA -0.04 0.09 0.53 -0.75 4.34 4.18 1bvlB1 ALA 43 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1bvlB1 PRO 44 HA 0.03 0.10 0.41 -0.51 4.44 4.47 1bvlB1 PRO 44 HB2 -0.15 -0.01 -0.06 -0.04 2.28 2.02 1bvlB1 PRO 44 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.88 1bvlB1 PRO 44 HG2 -0.24 0.03 -0.01 -0.04 2.03 1.77 1bvlB1 PRO 44 HG3 -0.10 0.05 -0.03 -0.04 2.03 1.92 1bvlB1 PRO 44 HD2 -0.09 0.07 0.17 -0.04 3.68 3.79 1bvlB1 PRO 44 HD3 -0.08 0.14 0.18 -0.04 3.65 3.85 1bvlB1 LYS 45 H 0.12 0.47 0.29 -0.55 8.42 8.75 1bvlB1 LYS 45 HA 0.10 0.12 0.76 -0.75 4.32 4.54 1bvlB1 LYS 45 HB2 0.04 0.05 0.02 -0.04 1.87 1.94 1bvlB1 LYS 45 HB3 0.04 0.10 0.17 -0.04 1.79 2.05 1bvlB1 LYS 45 HG2 0.04 -0.01 -0.35 -0.04 1.46 1.10 1bvlB1 LYS 45 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1bvlB1 LYS 45 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1bvlB1 LYS 45 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1bvlB1 LYS 45 HE2 0.01 0.05 -0.12 -0.04 2.99 2.89 1bvlB1 LYS 45 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 1bvlB1 LEU 46 H 0.12 0.17 0.08 -0.55 8.37 8.19 1bvlB1 LEU 46 HA 0.03 0.18 0.84 -0.75 4.35 4.65 1bvlB1 LEU 46 HB2 0.16 0.00 0.00 -0.04 1.64 1.77 1bvlB1 LEU 46 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 1bvlB1 LEU 46 HG 0.06 -0.01 -0.50 -0.04 1.64 1.14 1bvlB1 LEU 46 HD13 -0.17 0.05 -0.14 -0.04 0.93 0.62 1bvlB1 LEU 46 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1bvlB1 LEU 47 H -0.03 0.38 0.26 -0.55 8.37 8.43 1bvlB1 LEU 47 HA -0.00 0.15 0.67 -0.75 4.35 4.41 1bvlB1 LEU 47 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 1bvlB1 LEU 47 HB3 -0.11 0.02 0.01 -0.04 1.64 1.51 1bvlB1 LEU 47 HG -0.03 -0.02 -0.07 -0.04 1.64 1.49 1bvlB1 LEU 47 HD13 -0.28 -0.00 -0.12 -0.04 0.93 0.48 1bvlB1 LEU 47 HD23 -0.18 0.02 -0.16 -0.04 0.89 0.53 1bvlB1 ILE 48 H 0.07 0.26 0.21 -0.55 8.25 8.23 1bvlB1 ILE 48 HA 0.18 0.34 1.05 -0.75 4.18 5.00 1bvlB1 ILE 48 HB 0.33 -0.16 -0.02 -0.04 1.89 2.00 1bvlB1 ILE 48 HG12 0.16 0.15 -0.43 -0.04 1.49 1.33 1bvlB1 ILE 48 HG13 0.24 -0.15 -0.63 -0.04 1.21 0.63 1bvlB1 ILE 48 HG23 0.28 0.02 -0.54 -0.04 0.93 0.64 1bvlB1 ILE 48 HD13 0.34 0.03 -0.41 -0.04 0.88 0.80 1bvlB1 TYR 49 H 0.04 0.81 0.25 -0.55 8.29 8.84 1bvlB1 TYR 49 HA 0.04 0.10 1.05 -0.75 4.56 4.99 1bvlB1 TYR 49 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 1bvlB1 TYR 49 HB3 -0.03 0.01 -0.10 -0.04 2.98 2.82 1bvlB1 TYR 49 HD2 0.03 -0.02 -0.17 -0.04 7.15 6.95 1bvlB1 TYR 49 HE2 0.03 0.00 -0.19 -0.04 6.85 6.65 1bvlB1 TYR 50 H 0.28 0.25 0.19 -0.55 8.29 8.46 1bvlB1 TYR 50 HA 0.08 0.13 0.48 -0.75 4.56 4.50 1bvlB1 TYR 50 HB2 0.06 -0.04 -0.14 -0.04 3.06 2.90 1bvlB1 TYR 50 HB3 -0.14 0.03 0.36 -0.04 2.98 3.19 1bvlB1 TYR 50 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 1bvlB1 TYR 50 HE2 -0.33 0.06 -0.00 -0.04 6.85 6.54 1bvlB1 THR 51 H 0.14 0.44 -0.04 -0.55 8.28 8.27 1bvlB1 THR 51 HA 0.28 -0.04 0.17 -0.75 4.39 4.05 1bvlB1 THR 51 HB -0.03 0.06 0.14 -0.04 4.32 4.45 1bvlB1 THR 51 HG23 0.39 0.01 -0.41 -0.04 1.22 1.17 1bvlB1 THR 52 H -0.13 0.77 0.43 -0.55 8.28 8.79 1bvlB1 THR 52 HA 0.01 0.22 0.81 -0.75 4.39 4.67 1bvlB1 THR 52 HB -0.04 -0.06 0.11 -0.04 4.32 4.29 1bvlB1 THR 52 HG23 -0.09 0.00 0.11 -0.04 1.22 1.20 1bvlB1 THR 53 H -0.11 0.27 -0.05 -0.55 8.28 7.84 1bvlB1 THR 53 HA -0.08 0.15 0.54 -0.75 4.39 4.25 1bvlB1 THR 53 HB -0.79 0.08 0.11 -0.04 4.32 3.67 1bvlB1 THR 53 HG23 -0.15 0.01 -0.10 -0.04 1.22 0.92 1bvlB1 LEU 54 H -0.00 0.12 0.19 -0.55 8.37 8.12 1bvlB1 LEU 54 HA 0.11 0.16 0.73 -0.75 4.35 4.60 1bvlB1 LEU 54 HB2 0.07 -0.12 0.14 -0.04 1.64 1.68 1bvlB1 LEU 54 HB3 0.10 0.15 -0.03 -0.04 1.64 1.82 1bvlB1 LEU 54 HG 0.06 -0.03 0.06 -0.04 1.64 1.69 1bvlB1 LEU 54 HD13 0.08 0.02 -0.14 -0.04 0.93 0.85 1bvlB1 LEU 54 HD23 0.15 0.09 -0.10 -0.04 0.89 0.98 1bvlB1 ALA 55 H 0.19 0.77 0.29 -0.55 8.40 9.11 1bvlB1 ALA 55 HA 0.38 -0.08 0.39 -0.75 4.34 4.28 1bvlB1 ALA 55 HB3 0.11 0.01 0.02 -0.04 1.41 1.52 1bvlB1 ASP 56 H 0.13 0.03 0.18 -0.55 8.40 8.19 1bvlB1 ASP 56 HA 0.08 0.04 0.46 -0.75 4.63 4.45 1bvlB1 ASP 56 HB2 0.05 0.01 0.03 -0.04 2.71 2.75 1bvlB1 ASP 56 HB3 0.07 0.01 0.15 -0.04 2.70 2.89 1bvlB1 GLY 57 H 0.06 0.12 0.13 -0.55 8.43 8.20 1bvlB1 GLY 57 HA2 0.05 -0.06 0.35 -0.51 4.01 3.84 1bvlB1 GLY 57 HA3 0.05 0.14 0.67 -0.51 4.01 4.36 1bvlB1 VAL 58 H 0.08 0.64 -0.36 -0.55 8.24 8.05 1bvlB1 VAL 58 HA 0.09 -0.00 0.43 -0.75 4.13 3.88 1bvlB1 VAL 58 HB 0.10 0.03 0.11 -0.04 2.12 2.32 1bvlB1 VAL 58 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 1bvlB1 VAL 58 HG23 0.05 0.04 0.19 -0.04 0.95 1.19 1bvlB1 PRO 59 HA 0.09 0.08 0.53 -0.51 4.44 4.63 1bvlB1 PRO 59 HB2 0.09 -0.06 0.05 -0.04 2.28 2.32 1bvlB1 PRO 59 HB3 0.11 0.08 0.15 -0.04 2.02 2.32 1bvlB1 PRO 59 HG2 0.45 -0.12 0.01 -0.04 2.03 2.33 1bvlB1 PRO 59 HG3 0.32 0.06 0.06 -0.04 2.03 2.42 1bvlB1 PRO 59 HD2 0.24 0.07 0.23 -0.04 3.68 4.17 1bvlB1 PRO 59 HD3 0.17 0.19 0.24 -0.04 3.65 4.21 1bvlB1 SER 60 H 0.05 0.12 0.15 -0.55 8.46 8.24 1bvlB1 SER 60 HA 0.06 0.23 0.40 -0.75 4.49 4.43 1bvlB1 SER 60 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 1bvlB1 SER 60 HB3 0.02 0.04 0.13 -0.04 3.93 4.09 1bvlB1 ARG 61 H 0.05 0.18 -0.62 -0.55 8.46 7.52 1bvlB1 ARG 61 HA -0.15 0.13 0.61 -0.75 4.34 4.18 1bvlB1 ARG 61 HB2 -0.14 -0.02 -0.01 -0.04 1.90 1.69 1bvlB1 ARG 61 HB3 -0.32 0.05 -0.00 -0.04 1.80 1.49 1bvlB1 ARG 61 HG2 -0.49 -0.18 0.17 -0.04 1.67 1.13 1bvlB1 ARG 61 HG3 -0.23 0.01 0.07 -0.04 1.67 1.48 1bvlB1 ARG 61 HD2 -0.60 -0.01 -0.04 -0.04 3.22 2.53 1bvlB1 ARG 61 HD3 -0.23 0.22 0.04 -0.04 3.22 3.20 1bvlB1 PHE 62 H 0.14 0.29 -0.09 -0.55 8.34 8.13 1bvlB1 PHE 62 HA -0.37 0.46 1.03 -0.75 4.62 4.99 1bvlB1 PHE 62 HB2 0.06 0.06 0.01 -0.04 3.15 3.23 1bvlB1 PHE 62 HB3 -0.03 -0.03 -0.05 -0.04 3.06 2.91 1bvlB1 PHE 62 HD2 -0.04 0.07 -0.07 -0.04 7.28 7.20 1bvlB1 PHE 62 HE2 0.20 0.02 -0.05 -0.04 7.38 7.50 1bvlB1 PHE 62 HZ 0.18 0.04 -0.06 -0.04 7.32 7.44 1bvlB1 SER 63 H -0.42 0.36 0.35 -0.55 8.46 8.20 1bvlB1 SER 63 HA 0.01 0.19 0.59 -0.75 4.49 4.52 1bvlB1 SER 63 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.88 1bvlB1 SER 63 HB3 -0.06 0.14 -0.23 -0.04 3.93 3.74 1bvlB1 GLY 64 H 0.00 0.32 0.19 -0.55 8.43 8.40 1bvlB1 GLY 64 HA2 -0.09 0.01 0.79 -0.51 4.01 4.21 1bvlB1 GLY 64 HA3 0.10 0.12 0.43 -0.51 4.01 4.16 1bvlB1 SER 65 H 0.03 0.13 0.14 -0.55 8.46 8.20 1bvlB1 SER 65 HA 0.02 0.29 0.94 -0.75 4.49 4.99 1bvlB1 SER 65 HB2 -0.04 -0.00 0.13 -0.04 3.95 4.00 1bvlB1 SER 65 HB3 -0.04 0.00 -0.16 -0.04 3.93 3.69 1bvlB1 GLY 66 H -0.08 0.20 0.17 -0.55 8.43 8.17 1bvlB1 GLY 66 HA2 -0.21 0.06 0.37 -0.51 4.01 3.72 1bvlB1 GLY 66 HA3 -0.32 0.15 1.07 -0.51 4.01 4.40 1bvlB1 SER 67 H -0.51 0.46 0.24 -0.55 8.46 8.10 1bvlB1 SER 67 HA -0.39 0.12 0.40 -0.75 4.49 3.87 1bvlB1 SER 67 HB2 -0.19 0.03 0.15 -0.04 3.95 3.90 1bvlB1 SER 67 HB3 -0.20 0.05 -0.11 -0.04 3.93 3.62 1bvlB1 GLY 68 H -0.21 0.18 0.07 -0.55 8.43 7.92 1bvlB1 GLY 68 HA2 -0.22 0.00 0.44 -0.51 4.01 3.72 1bvlB1 GLY 68 HA3 -0.17 0.08 0.38 -0.51 4.01 3.80 1bvlB1 THR 69 H -0.11 0.18 0.41 -0.55 8.28 8.20 1bvlB1 THR 69 HA 0.13 0.12 0.90 -0.75 4.39 4.79 1bvlB1 THR 69 HB -0.00 -0.11 -0.05 -0.04 4.32 4.12 1bvlB1 THR 69 HG23 -0.04 -0.01 0.13 -0.04 1.22 1.26 1bvlB1 ASP 70 H -0.11 0.14 0.25 -0.55 8.40 8.14 1bvlB1 ASP 70 HA 0.14 0.27 1.22 -0.75 4.63 5.51 1bvlB1 ASP 70 HB2 -0.04 -0.07 0.22 -0.04 2.71 2.78 1bvlB1 ASP 70 HB3 0.03 0.08 0.04 -0.04 2.70 2.80 1bvlB1 TYR 71 H 0.41 0.66 0.38 -0.55 8.29 9.19 1bvlB1 TYR 71 HA 0.10 0.13 1.19 -0.75 4.56 5.24 1bvlB1 TYR 71 HB2 0.27 -0.06 -0.04 -0.04 3.06 3.18 1bvlB1 TYR 71 HB3 0.29 0.16 0.07 -0.04 2.98 3.47 1bvlB1 TYR 71 HD2 0.07 0.14 -0.35 -0.04 7.15 6.96 1bvlB1 TYR 71 HE2 -0.05 0.08 -0.38 -0.04 6.85 6.46 1bvlB1 THR 72 H 0.31 1.10 0.51 -0.55 8.28 9.65 1bvlB1 THR 72 HA 0.19 0.15 1.08 -0.75 4.39 5.05 1bvlB1 THR 72 HB 0.05 -0.01 -0.24 -0.04 4.32 4.08 1bvlB1 THR 72 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1bvlB1 PHE 73 H -0.34 0.81 0.47 -0.55 8.34 8.72 1bvlB1 PHE 73 HA -0.73 0.26 0.96 -0.75 4.62 4.36 1bvlB1 PHE 73 HB2 -4.21 -0.05 -0.08 -0.04 3.15 -1.22 1bvlB1 PHE 73 HB3 -1.62 -0.04 0.07 -0.04 3.06 1.43 1bvlB1 PHE 73 HD2 -0.60 0.01 -0.15 -0.04 7.28 6.50 1bvlB1 PHE 73 HE2 -0.34 0.01 -0.17 -0.04 7.38 6.84 1bvlB1 PHE 73 HZ -0.01 0.01 -0.14 -0.04 7.32 7.13 1bvlB1 THR 74 H -0.88 0.74 0.39 -0.55 8.28 7.98 1bvlB1 THR 74 HA -0.50 0.23 1.33 -0.75 4.39 4.69 1bvlB1 THR 74 HB -0.30 -0.06 -0.04 -0.04 4.32 3.88 1bvlB1 THR 74 HG23 -0.23 0.05 -0.35 -0.04 1.22 0.64 1bvlB1 ILE 75 H -0.38 0.51 0.33 -0.55 8.25 8.17 1bvlB1 ILE 75 HA -0.54 0.34 0.99 -0.75 4.18 4.21 1bvlB1 ILE 75 HB -0.24 -0.05 0.03 -0.04 1.89 1.58 1bvlB1 ILE 75 HG12 -0.12 0.02 -0.12 -0.04 1.49 1.23 1bvlB1 ILE 75 HG13 -0.36 -0.05 -0.07 -0.04 1.21 0.69 1bvlB1 ILE 75 HG23 -0.59 -0.02 -0.09 -0.04 0.93 0.19 1bvlB1 ILE 75 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.67 1bvlB1 SER 76 H -0.32 0.65 0.24 -0.55 8.46 8.49 1bvlB1 SER 76 HA -0.17 0.04 0.67 -0.75 4.49 4.27 1bvlB1 SER 76 HB2 -0.12 -0.04 0.05 -0.04 3.95 3.81 1bvlB1 SER 76 HB3 -0.16 0.05 0.04 -0.04 3.93 3.81 1bvlB1 SER 77 H -0.20 0.12 -0.23 -0.55 8.46 7.59 1bvlB1 SER 77 HA -0.09 0.42 0.09 -0.75 4.49 4.16 1bvlB1 SER 77 HB2 -0.08 0.12 -0.03 -0.04 3.95 3.93 1bvlB1 SER 77 HB3 -0.10 -0.11 0.00 -0.04 3.93 3.68 1bvlB1 LEU 78 H -0.08 0.80 -0.15 -0.55 8.37 8.39 1bvlB1 LEU 78 HA -0.09 0.01 0.27 -0.75 4.35 3.79 1bvlB1 LEU 78 HB2 -0.05 0.11 -0.12 -0.04 1.64 1.54 1bvlB1 LEU 78 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 1bvlB1 LEU 78 HG 0.02 0.02 -0.35 -0.04 1.64 1.28 1bvlB1 LEU 78 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 1bvlB1 LEU 78 HD23 0.02 -0.03 -0.35 -0.04 0.89 0.48 1bvlB1 GLN 79 H -0.04 0.17 0.18 -0.55 8.47 8.23 1bvlB1 GLN 79 HA -0.01 0.15 0.80 -0.75 4.36 4.54 1bvlB1 GLN 79 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 1bvlB1 GLN 79 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 1bvlB1 GLN 79 HG2 -0.07 0.22 -0.03 -0.04 2.40 2.48 1bvlB1 GLN 79 HG3 -0.03 -0.01 0.00 -0.04 2.39 2.31 1bvlB1 GLN 79 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 1bvlB1 GLN 79 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 1bvlB1 PRO 80 HA 0.03 0.08 0.36 -0.51 4.44 4.40 1bvlB1 PRO 80 HB2 0.03 0.05 0.03 -0.04 2.28 2.34 1bvlB1 PRO 80 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1bvlB1 PRO 80 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 1bvlB1 PRO 80 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1bvlB1 PRO 80 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1bvlB1 PRO 80 HD3 0.01 0.14 0.25 -0.04 3.65 4.00 1bvlB1 GLU 81 H 0.04 0.10 -0.26 -0.55 8.60 7.94 1bvlB1 GLU 81 HA 0.06 0.12 0.39 -0.75 4.29 4.10 1bvlB1 GLU 81 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1bvlB1 GLU 81 HB3 0.07 -0.02 0.02 -0.04 1.99 2.01 1bvlB1 GLU 81 HG2 0.10 0.03 0.13 -0.04 2.34 2.56 1bvlB1 GLU 81 HG3 0.06 0.03 0.10 -0.04 2.34 2.49 1bvlB1 ASP 82 H 0.09 0.30 -0.92 -0.55 8.40 7.32 1bvlB1 ASP 82 HA 0.26 0.20 0.82 -0.75 4.63 5.16 1bvlB1 ASP 82 HB2 0.09 0.20 0.01 -0.04 2.71 2.97 1bvlB1 ASP 82 HB3 0.26 -0.04 0.03 -0.04 2.70 2.90 1bvlB1 ILE 83 H 0.10 0.37 0.06 -0.55 8.25 8.23 1bvlB1 ILE 83 HA 0.13 0.03 0.55 -0.75 4.18 4.14 1bvlB1 ILE 83 HB 0.06 0.05 0.27 -0.04 1.89 2.23 1bvlB1 ILE 83 HG12 0.06 0.02 0.11 -0.04 1.49 1.64 1bvlB1 ILE 83 HG13 0.04 -0.07 0.09 -0.04 1.21 1.23 1bvlB1 ILE 83 HG23 0.05 -0.00 0.02 -0.04 0.93 0.96 1bvlB1 ILE 83 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.69 1bvlB1 ALA 84 H 0.20 0.27 0.33 -0.55 8.40 8.66 1bvlB1 ALA 84 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1bvlB1 ALA 84 HB3 -0.16 0.12 -0.20 -0.04 1.41 1.13 1bvlB1 THR 85 H -0.11 0.46 0.33 -0.55 8.28 8.42 1bvlB1 THR 85 HA 0.01 0.40 1.03 -0.75 4.39 5.07 1bvlB1 THR 85 HB -0.11 -0.02 0.10 -0.04 4.32 4.25 1bvlB1 THR 85 HG23 -0.47 -0.00 -0.25 -0.04 1.22 0.45 1bvlB1 TYR 86 H 0.12 0.39 0.38 -0.55 8.29 8.63 1bvlB1 TYR 86 HA 0.03 0.45 1.20 -0.75 4.56 5.48 1bvlB1 TYR 86 HB2 0.15 -0.10 0.11 -0.04 3.06 3.18 1bvlB1 TYR 86 HB3 0.05 -0.03 0.05 -0.04 2.98 3.01 1bvlB1 TYR 86 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1bvlB1 TYR 86 HE2 0.20 0.01 -0.02 -0.04 6.85 7.00 1bvlB1 TYR 87 H 0.34 0.44 0.31 -0.55 8.29 8.83 1bvlB1 TYR 87 HA 0.16 0.06 0.95 -0.75 4.56 4.98 1bvlB1 TYR 87 HB2 0.22 -0.00 -0.05 -0.04 3.06 3.19 1bvlB1 TYR 87 HB3 0.19 0.04 0.02 -0.04 2.98 3.19 1bvlB1 TYR 87 HD2 0.01 0.05 -0.26 -0.04 7.15 6.91 1bvlB1 TYR 87 HE2 -0.05 0.12 -0.18 -0.04 6.85 6.70 1bvlB1 CYS 88 H -0.02 0.02 0.23 -0.55 8.50 8.18 1bvlB1 CYS 88 HA -0.49 0.50 1.04 -0.75 4.58 4.88 1bvlB1 CYS 88 HB2 -1.09 0.02 -0.04 -0.04 2.97 1.81 1bvlB1 CYS 88 HB3 -2.42 -0.00 -0.09 -0.04 2.97 0.42 1bvlB1 GLN 89 H -0.17 0.40 0.24 -0.55 8.47 8.39 1bvlB1 GLN 89 HA -0.19 0.21 0.69 -0.75 4.36 4.30 1bvlB1 GLN 89 HB2 -0.81 0.28 -0.05 -0.04 2.15 1.53 1bvlB1 GLN 89 HB3 -0.64 -0.08 -0.12 -0.04 2.02 1.14 1bvlB1 GLN 89 HG2 0.44 -0.07 -0.08 -0.04 2.40 2.65 1bvlB1 GLN 89 HG3 0.10 -0.06 0.01 -0.04 2.39 2.40 1bvlB1 GLN 89 HE21 -0.79 -0.06 -0.04 -0.04 6.97 6.04 1bvlB1 GLN 89 HE22 -1.30 0.18 -0.19 -0.04 7.69 6.35 1bvlB1 HIS 90 H -0.05 0.16 0.11 -0.55 8.41 8.08 1bvlB1 HIS 90 HA 0.04 0.15 0.91 -0.75 4.63 4.98 1bvlB1 HIS 90 HB2 0.06 0.03 0.22 -0.04 3.26 3.53 1bvlB1 HIS 90 HB3 -0.06 -0.08 0.11 -0.04 3.20 3.13 1bvlB1 HIS 90 HD2 -0.04 -0.00 -0.03 -0.04 6.97 6.85 1bvlB1 HIS 90 HE1 0.04 0.07 -0.11 -0.04 7.75 7.70 1bvlB1 PHE 91 H 0.45 0.43 0.35 -0.55 8.34 9.02 1bvlB1 PHE 91 HA -0.21 0.18 0.66 -0.75 4.62 4.49 1bvlB1 PHE 91 HB2 0.06 -0.05 -0.08 -0.04 3.15 3.04 1bvlB1 PHE 91 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.96 1bvlB1 PHE 91 HD2 -0.07 -0.01 -0.22 -0.04 7.28 6.94 1bvlB1 PHE 91 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 1bvlB1 PHE 91 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 1bvlB1 TRP 92 H 0.84 0.07 0.23 -0.55 7.97 8.57 1bvlB1 TRP 92 HA 0.05 0.03 0.41 -0.75 4.62 4.36 1bvlB1 TRP 92 HB2 0.28 0.17 0.28 -0.04 3.23 3.92 1bvlB1 TRP 92 HB3 0.13 -0.01 0.10 -0.04 3.23 3.40 1bvlB1 TRP 92 HD1 0.02 0.03 -0.08 -0.04 7.22 7.15 1bvlB1 TRP 92 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.08 1bvlB1 TRP 92 HE3 0.22 0.02 0.08 -0.04 7.59 7.87 1bvlB1 TRP 92 HZ2 -0.27 -0.02 -0.01 -0.04 7.44 7.10 1bvlB1 TRP 92 HZ3 0.18 -0.01 0.02 -0.04 7.13 7.29 1bvlB1 TRP 92 HH2 -0.18 -0.02 0.01 -0.04 7.19 6.95 1bvlB1 SER 93 H 0.27 0.15 -0.51 -0.55 8.46 7.82 1bvlB1 SER 93 HA -0.25 0.09 0.44 -0.75 4.49 4.02 1bvlB1 SER 93 HB2 -0.20 0.03 0.04 -0.04 3.95 3.79 1bvlB1 SER 93 HB3 -0.52 0.08 -0.32 -0.04 3.93 3.13 1bvlB1 THR 94 H -0.14 0.14 0.10 -0.55 8.28 7.83 1bvlB1 THR 94 HA -0.18 -0.03 0.57 -0.75 4.39 4.00 1bvlB1 THR 94 HB -0.11 -0.01 0.05 -0.04 4.32 4.22 1bvlB1 THR 94 HG23 -0.12 0.00 0.03 -0.04 1.22 1.09 1bvlB1 PRO 95 HA -0.15 -0.07 0.42 -0.51 4.44 4.13 1bvlB1 PRO 95 HB2 -0.09 0.05 -0.15 -0.04 2.28 2.05 1bvlB1 PRO 95 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 1bvlB1 PRO 95 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 1bvlB1 PRO 95 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1bvlB1 PRO 95 HD2 -0.01 0.14 0.36 -0.04 3.68 4.13 1bvlB1 PRO 95 HD3 -0.04 0.06 0.12 -0.04 3.65 3.76 1bvlB1 ARG 96 H -0.30 0.06 0.10 -0.55 8.46 7.77 1bvlB1 ARG 96 HA -0.77 0.17 0.41 -0.75 4.34 3.40 1bvlB1 ARG 96 HB2 -0.54 -0.07 0.20 -0.04 1.90 1.45 1bvlB1 ARG 96 HB3 -1.11 0.13 0.13 -0.04 1.80 0.91 1bvlB1 ARG 96 HG2 -0.66 0.08 -0.04 -0.04 1.67 1.02 1bvlB1 ARG 96 HG3 -0.37 -0.15 0.05 -0.04 1.67 1.16 1bvlB1 ARG 96 HD2 -0.34 -0.04 0.02 -0.04 3.22 2.82 1bvlB1 ARG 96 HD3 -1.60 0.04 0.02 -0.04 3.22 1.63 1bvlB1 THR 97 H -0.31 0.40 0.40 -0.55 8.28 8.23 1bvlB1 THR 97 HA -0.13 0.05 0.53 -0.75 4.39 4.08 1bvlB1 THR 97 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 1bvlB1 THR 97 HG23 -0.01 0.10 0.05 -0.04 1.22 1.32 1bvlB1 PHE 98 H 0.15 0.15 0.22 -0.55 8.34 8.31 1bvlB1 PHE 98 HA -0.05 0.29 1.18 -0.75 4.62 5.30 1bvlB1 PHE 98 HB2 -0.09 -0.04 0.07 -0.04 3.15 3.05 1bvlB1 PHE 98 HB3 -0.04 0.08 -0.01 -0.04 3.06 3.05 1bvlB1 PHE 98 HD2 -0.07 -0.03 -0.10 -0.04 7.28 7.04 1bvlB1 PHE 98 HE2 -0.27 -0.03 -0.10 -0.04 7.38 6.93 1bvlB1 PHE 98 HZ -0.28 -0.03 -0.08 -0.04 7.32 6.89 1bvlB1 GLY 99 H 0.22 0.45 0.32 -0.55 8.43 8.88 1bvlB1 GLY 99 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 1bvlB1 GLY 99 HA3 0.13 -0.12 0.39 -0.51 4.01 3.89 1bvlB1 GLN 100 H 0.13 0.01 0.21 -0.55 8.47 8.27 1bvlB1 GLN 100 HA 0.13 0.11 0.55 -0.75 4.36 4.40 1bvlB1 GLN 100 HB2 0.08 0.01 0.20 -0.04 2.15 2.40 1bvlB1 GLN 100 HB3 0.10 -0.04 0.24 -0.04 2.02 2.28 1bvlB1 GLN 100 HG2 0.08 0.17 -0.14 -0.04 2.40 2.47 1bvlB1 GLN 100 HG3 0.08 -0.00 0.09 -0.04 2.39 2.52 1bvlB1 GLN 100 HE21 0.06 -0.08 0.09 -0.04 6.97 6.99 1bvlB1 GLN 100 HE22 0.08 0.29 0.14 -0.04 7.69 8.16 1bvlB1 GLY 101 H 0.17 -0.19 -0.32 -0.55 8.43 7.55 1bvlB1 GLY 101 HA2 -0.28 0.12 0.34 -0.51 4.01 3.68 1bvlB1 GLY 101 HA3 -0.27 0.16 0.57 -0.51 4.01 3.97 1bvlB1 THR 102 H -0.02 0.53 0.29 -0.55 8.28 8.54 1bvlB1 THR 102 HA 0.06 0.36 0.99 -0.75 4.39 5.05 1bvlB1 THR 102 HB 0.20 -0.09 0.16 -0.04 4.32 4.54 1bvlB1 THR 102 HG23 0.10 -0.01 -0.33 -0.04 1.22 0.94 1bvlB1 LYS 103 H 0.05 0.48 0.05 -0.55 8.42 8.45 1bvlB1 LYS 103 HA 0.05 0.08 0.65 -0.75 4.32 4.34 1bvlB1 LYS 103 HB2 0.03 0.25 0.29 -0.04 1.87 2.41 1bvlB1 LYS 103 HB3 0.04 -0.12 0.17 -0.04 1.79 1.85 1bvlB1 LYS 103 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.42 1bvlB1 LYS 103 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1bvlB1 LYS 103 HD2 0.04 -0.05 -0.25 -0.04 1.69 1.38 1bvlB1 LYS 103 HD3 0.04 0.09 -0.14 -0.04 1.68 1.62 1bvlB1 LYS 103 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1bvlB1 LYS 103 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.87 1bvlB1 VAL 104 H 0.16 0.53 0.20 -0.55 8.24 8.57 1bvlB1 VAL 104 HA 0.09 0.16 0.82 -0.75 4.13 4.44 1bvlB1 VAL 104 HB 0.29 -0.04 0.34 -0.04 2.12 2.66 1bvlB1 VAL 104 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.90 1bvlB1 VAL 104 HG23 0.21 0.01 -0.02 -0.04 0.95 1.10 1bvlB1 GLU 105 H 0.05 0.58 0.37 -0.55 8.60 9.05 1bvlB1 GLU 105 HA 0.05 0.14 0.95 -0.75 4.29 4.68 1bvlB1 GLU 105 HB2 0.03 0.07 -0.15 -0.04 2.09 2.00 1bvlB1 GLU 105 HB3 0.03 -0.00 -0.27 -0.04 1.99 1.70 1bvlB1 GLU 105 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.26 1bvlB1 GLU 105 HG3 0.04 0.04 -0.40 -0.04 2.34 1.98 1bvlB1 ILE 106 H 0.03 0.14 0.11 -0.55 8.25 7.98 1bvlB1 ILE 106 HA 0.02 0.38 0.46 -0.75 4.18 4.28 1bvlB1 ILE 106 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 1bvlB1 ILE 106 HG12 0.03 -0.02 0.05 -0.04 1.49 1.52 1bvlB1 ILE 106 HG13 0.02 -0.01 0.03 -0.04 1.21 1.22 1bvlB1 ILE 106 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1bvlB1 ILE 106 HD13 0.02 0.04 -0.07 -0.04 0.88 0.82 1bvlB1 LYS 107 H 0.01 0.18 -0.16 -0.55 8.42 7.89 1bvlB1 LYS 107 HA 0.01 0.04 0.26 -0.75 4.32 3.88 1bvlB1 LYS 107 HB2 0.00 0.01 -0.17 -0.04 1.87 1.68 1bvlB1 LYS 107 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1bvlB1 LYS 107 HG2 0.00 -0.04 -0.20 -0.04 1.46 1.18 1bvlB1 LYS 107 HG3 0.01 0.03 -0.07 -0.04 1.46 1.39 1bvlB1 LYS 107 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 1bvlB1 LYS 107 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1bvlB1 LYS 107 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1bvlB1 LYS 107 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1bvlB1 ARG 108 H 0.01 0.17 0.12 -0.55 8.46 8.21 1bvlB1 ARG 108 HA 0.01 0.19 0.56 -0.75 4.34 4.35 1bvlB1 ARG 108 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1bvlB1 ARG 108 HB3 0.01 0.06 0.02 -0.04 1.80 1.84 1bvlB1 ARG 108 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1bvlB1 ARG 108 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1bvlB1 ARG 108 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1bvlB1 ARG 108 HD3 0.01 0.00 0.01 -0.04 3.22 3.21