============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 27 1.000 80.511 16.358 43.959 -99.200 -91.000 TYR 32 0.840 80.300 11.547 41.954 -99.200 -91.000 TRP 36 1.040 88.897 23.650 39.120 -99.200 -91.000 TRP6 36 1.020 87.949 25.710 39.825 -99.200 -91.000 TRP 47 1.040 89.433 19.623 30.804 -99.200 -91.000 TRP6 47 1.020 91.387 18.343 31.132 -99.200 -91.000 TRP 52 1.040 92.047 12.155 38.679 -99.200 -91.000 TRP6 52 1.020 90.386 11.323 37.278 -99.200 -91.000 TYR 59 0.840 97.681 20.439 36.864 -99.200 -91.000 PHE 78 1.000 87.036 18.988 44.997 -99.200 -91.000 TYR 93 0.840 89.925 31.115 35.612 -99.200 -91.000 TYR 94 0.840 81.724 28.690 33.540 -99.200 -91.000 TYR 101 0.840 84.557 7.967 29.858 -99.200 -91.000 TYR 105 0.840 74.195 17.834 38.753 -99.200 -91.000 TRP 106 1.040 79.176 22.290 33.416 -99.200 -91.000 TRP6 106 1.020 81.035 23.140 32.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bvlA1 GLN 1 HA -0.02 -0.05 0.15 -0.75 4.36 3.69 1bvlA1 GLN 1 HB2 -0.00 0.02 0.02 -0.04 2.15 2.14 1bvlA1 GLN 1 HB3 -0.01 -0.21 0.17 -0.04 2.02 1.93 1bvlA1 GLN 1 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 1bvlA1 GLN 1 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 1bvlA1 GLN 1 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1bvlA1 GLN 1 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 1bvlA1 VAL 2 H -0.08 0.16 0.09 -0.55 8.24 7.86 1bvlA1 VAL 2 HA -0.10 0.17 0.86 -0.75 4.13 4.32 1bvlA1 VAL 2 HB -0.94 -0.03 0.06 -0.04 2.12 1.16 1bvlA1 VAL 2 HG13 -0.53 -0.03 -0.28 -0.04 0.97 0.08 1bvlA1 VAL 2 HG23 -0.24 0.03 -0.17 -0.04 0.95 0.53 1bvlA1 GLN 3 H -0.01 0.28 0.01 -0.55 8.47 8.21 1bvlA1 GLN 3 HA 0.02 0.10 0.74 -0.75 4.36 4.46 1bvlA1 GLN 3 HB2 0.04 0.07 0.07 -0.04 2.15 2.29 1bvlA1 GLN 3 HB3 0.02 0.01 -0.34 -0.04 2.02 1.67 1bvlA1 GLN 3 HG2 -0.00 0.13 -0.06 -0.04 2.40 2.43 1bvlA1 GLN 3 HG3 0.02 0.04 -0.26 -0.04 2.39 2.15 1bvlA1 GLN 3 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 1bvlA1 GLN 3 HE22 0.01 0.02 -0.13 -0.04 7.69 7.55 1bvlA1 LEU 4 H 0.06 0.23 0.10 -0.55 8.37 8.22 1bvlA1 LEU 4 HA 0.06 0.34 0.73 -0.75 4.35 4.72 1bvlA1 LEU 4 HB2 -0.00 0.01 -0.23 -0.04 1.64 1.38 1bvlA1 LEU 4 HB3 -0.04 -0.12 -0.10 -0.04 1.64 1.33 1bvlA1 LEU 4 HG 0.17 0.06 -0.28 -0.04 1.64 1.54 1bvlA1 LEU 4 HD13 0.01 -0.03 -0.41 -0.04 0.93 0.45 1bvlA1 LEU 4 HD23 -0.16 -0.01 -0.31 -0.04 0.89 0.37 1bvlA1 GLN 5 H 0.03 -0.00 -0.05 -0.55 8.47 7.90 1bvlA1 GLN 5 HA 0.06 -0.07 0.56 -0.75 4.36 4.16 1bvlA1 GLN 5 HB2 0.05 0.22 -0.09 -0.04 2.15 2.29 1bvlA1 GLN 5 HB3 0.05 -0.03 -0.03 -0.04 2.02 1.97 1bvlA1 GLN 5 HG2 0.05 -0.06 -0.13 -0.04 2.40 2.22 1bvlA1 GLN 5 HG3 0.06 0.12 -0.01 -0.04 2.39 2.52 1bvlA1 GLN 5 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1bvlA1 GLN 5 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 1bvlA1 GLU 6 H 0.08 0.00 0.13 -0.55 8.60 8.26 1bvlA1 GLU 6 HA 0.18 0.31 0.61 -0.75 4.29 4.64 1bvlA1 GLU 6 HB2 0.13 0.01 0.05 -0.04 2.09 2.24 1bvlA1 GLU 6 HB3 0.21 0.09 0.13 -0.04 1.99 2.38 1bvlA1 GLU 6 HG2 0.25 0.26 -0.01 -0.04 2.34 2.80 1bvlA1 GLU 6 HG3 0.13 0.02 -0.00 -0.04 2.34 2.44 1bvlA1 SER 7 H 0.15 0.41 0.47 -0.55 8.46 8.94 1bvlA1 SER 7 HA 0.06 0.12 0.59 -0.75 4.49 4.51 1bvlA1 SER 7 HB2 0.06 -0.10 0.03 -0.04 3.95 3.90 1bvlA1 SER 7 HB3 0.05 -0.05 0.14 -0.04 3.93 4.03 1bvlA1 GLY 8 H 0.03 0.11 0.15 -0.55 8.43 8.18 1bvlA1 GLY 8 HA2 0.01 -0.00 0.38 -0.51 4.01 3.88 1bvlA1 GLY 8 HA3 0.02 0.31 1.16 -0.51 4.01 4.99 1bvlA1 PRO 9 HA -0.00 -0.07 0.46 -0.51 4.44 4.32 1bvlA1 PRO 9 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.32 1bvlA1 PRO 9 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1bvlA1 PRO 9 HG2 -0.04 0.03 0.17 -0.04 2.03 2.16 1bvlA1 PRO 9 HG3 -0.02 0.01 0.16 -0.04 2.03 2.14 1bvlA1 PRO 9 HD2 -0.03 0.42 0.36 -0.04 3.68 4.39 1bvlA1 PRO 9 HD3 -0.01 0.04 0.28 -0.04 3.65 3.92 1bvlA1 GLY 10 H 0.01 0.06 0.28 -0.55 8.43 8.23 1bvlA1 GLY 10 HA2 0.02 0.38 0.66 -0.51 4.01 4.57 1bvlA1 GLY 10 HA3 0.02 -0.05 0.41 -0.51 4.01 3.88 1bvlA1 LEU 11 H 0.00 0.08 -0.06 -0.55 8.37 7.84 1bvlA1 LEU 11 HA 0.01 0.23 0.98 -0.75 4.35 4.81 1bvlA1 LEU 11 HB2 0.01 -0.03 -0.14 -0.04 1.64 1.43 1bvlA1 LEU 11 HB3 0.00 -0.08 0.05 -0.04 1.64 1.58 1bvlA1 LEU 11 HG 0.00 0.39 0.12 -0.04 1.64 2.12 1bvlA1 LEU 11 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1bvlA1 LEU 11 HD23 -0.00 -0.01 -0.32 -0.04 0.89 0.52 1bvlA1 VAL 12 H -0.00 0.53 0.14 -0.55 8.24 8.36 1bvlA1 VAL 12 HA -0.02 0.15 0.82 -0.75 4.13 4.33 1bvlA1 VAL 12 HB -0.02 -0.00 -0.20 -0.04 2.12 1.86 1bvlA1 VAL 12 HG13 -0.03 -0.03 -0.42 -0.04 0.97 0.45 1bvlA1 VAL 12 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 1bvlA1 ARG 13 H -0.02 0.15 0.07 -0.55 8.46 8.11 1bvlA1 ARG 13 HA -0.01 0.22 0.63 -0.75 4.34 4.43 1bvlA1 ARG 13 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 1bvlA1 ARG 13 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.80 1bvlA1 ARG 13 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.40 1bvlA1 ARG 13 HG3 -0.01 0.05 -0.18 -0.04 1.67 1.49 1bvlA1 ARG 13 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1bvlA1 ARG 13 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1bvlA1 PRO 14 HA -0.01 0.07 0.11 -0.51 4.44 4.10 1bvlA1 PRO 14 HB2 -0.01 0.10 -0.09 -0.04 2.28 2.24 1bvlA1 PRO 14 HB3 -0.00 -0.10 -0.06 -0.04 2.02 1.81 1bvlA1 PRO 14 HG2 -0.01 0.09 -0.02 -0.04 2.03 2.05 1bvlA1 PRO 14 HG3 -0.00 -0.06 -0.02 -0.04 2.03 1.91 1bvlA1 PRO 14 HD2 -0.01 0.20 -0.21 -0.04 3.68 3.62 1bvlA1 PRO 14 HD3 -0.00 0.03 -0.01 -0.04 3.65 3.62 1bvlA1 SER 15 H -0.02 0.80 0.11 -0.55 8.46 8.81 1bvlA1 SER 15 HA -0.02 0.04 0.34 -0.75 4.49 4.10 1bvlA1 SER 15 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.03 1bvlA1 SER 15 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1bvlA1 GLN 16 H -0.02 0.24 -0.23 -0.55 8.47 7.92 1bvlA1 GLN 16 HA -0.03 0.16 0.56 -0.75 4.36 4.30 1bvlA1 GLN 16 HB2 -0.02 0.63 0.08 -0.04 2.15 2.79 1bvlA1 GLN 16 HB3 -0.04 -0.07 -0.25 -0.04 2.02 1.63 1bvlA1 GLN 16 HG2 -0.03 0.01 0.03 -0.04 2.40 2.37 1bvlA1 GLN 16 HG3 -0.03 -0.00 0.09 -0.04 2.39 2.41 1bvlA1 GLN 16 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1bvlA1 GLN 16 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 1bvlA1 THR 17 H -0.04 0.22 0.13 -0.55 8.28 8.03 1bvlA1 THR 17 HA -0.07 0.14 0.95 -0.75 4.39 4.66 1bvlA1 THR 17 HB -0.06 -0.04 0.23 -0.04 4.32 4.42 1bvlA1 THR 17 HG23 -0.09 0.06 -0.13 -0.04 1.22 1.03 1bvlA1 LEU 18 H -0.10 0.12 0.12 -0.55 8.37 7.96 1bvlA1 LEU 18 HA -0.10 0.05 0.52 -0.75 4.35 4.07 1bvlA1 LEU 18 HB2 -0.10 -0.03 -0.04 -0.04 1.64 1.43 1bvlA1 LEU 18 HB3 -0.15 -0.04 0.07 -0.04 1.64 1.48 1bvlA1 LEU 18 HG -0.19 0.09 -0.11 -0.04 1.64 1.38 1bvlA1 LEU 18 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.54 1bvlA1 LEU 18 HD23 -0.47 0.00 -0.47 -0.04 0.89 -0.09 1bvlA1 SER 19 H -0.13 0.25 0.23 -0.55 8.46 8.26 1bvlA1 SER 19 HA -0.24 0.21 0.86 -0.75 4.49 4.57 1bvlA1 SER 19 HB2 -0.12 -0.01 0.07 -0.04 3.95 3.85 1bvlA1 SER 19 HB3 -0.13 0.08 -0.01 -0.04 3.93 3.83 1bvlA1 LEU 20 H -0.26 0.59 0.39 -0.55 8.37 8.54 1bvlA1 LEU 20 HA -0.02 0.22 1.07 -0.75 4.35 4.87 1bvlA1 LEU 20 HB2 -0.21 -0.10 -0.03 -0.04 1.64 1.25 1bvlA1 LEU 20 HB3 0.17 0.11 0.14 -0.04 1.64 2.02 1bvlA1 LEU 20 HG -0.36 -0.10 -0.27 -0.04 1.64 0.86 1bvlA1 LEU 20 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.87 1bvlA1 LEU 20 HD23 -0.04 0.10 -0.09 -0.04 0.89 0.82 1bvlA1 THR 21 H 0.12 0.29 0.27 -0.55 8.28 8.40 1bvlA1 THR 21 HA 0.17 0.25 0.82 -0.75 4.39 4.88 1bvlA1 THR 21 HB 0.10 -0.01 0.00 -0.04 4.32 4.37 1bvlA1 THR 21 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 1bvlA1 CYS 22 H 0.28 0.40 0.16 -0.55 8.50 8.80 1bvlA1 CYS 22 HA 0.13 0.15 0.53 -0.75 4.58 4.64 1bvlA1 CYS 22 HB2 -0.09 0.03 -0.11 -0.04 2.97 2.76 1bvlA1 CYS 22 HB3 0.33 -0.00 0.15 -0.04 2.97 3.41 1bvlA1 THR 23 H 0.09 0.45 0.03 -0.55 8.28 8.29 1bvlA1 THR 23 HA 0.07 0.24 1.01 -0.75 4.39 4.96 1bvlA1 THR 23 HB 0.03 0.01 0.10 -0.04 4.32 4.43 1bvlA1 THR 23 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 1bvlA1 VAL 24 H 0.08 0.61 0.37 -0.55 8.24 8.74 1bvlA1 VAL 24 HA 0.06 0.27 0.90 -0.75 4.13 4.61 1bvlA1 VAL 24 HB -0.06 -0.07 0.04 -0.04 2.12 1.98 1bvlA1 VAL 24 HG13 0.32 0.01 -0.11 -0.04 0.97 1.15 1bvlA1 VAL 24 HG23 -0.34 0.01 -0.22 -0.04 0.95 0.36 1bvlA1 SER 25 H -0.10 0.09 0.07 -0.55 8.46 7.98 1bvlA1 SER 25 HA -0.16 -0.08 0.40 -0.75 4.49 3.90 1bvlA1 SER 25 HB2 -0.05 0.47 0.28 -0.04 3.95 4.61 1bvlA1 SER 25 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.83 1bvlA1 GLY 26 H -0.14 0.08 0.29 -0.55 8.43 8.12 1bvlA1 GLY 26 HA2 -0.02 0.09 0.47 -0.51 4.01 4.04 1bvlA1 GLY 26 HA3 -0.02 0.25 0.81 -0.51 4.01 4.54 1bvlA1 PHE 27 H -0.23 0.02 0.26 -0.55 8.34 7.84 1bvlA1 PHE 27 HA -0.00 0.17 0.51 -0.75 4.62 4.54 1bvlA1 PHE 27 HB2 -0.32 -0.03 0.13 -0.04 3.15 2.90 1bvlA1 PHE 27 HB3 -0.30 0.11 -0.09 -0.04 3.06 2.73 1bvlA1 PHE 27 HD2 -0.06 0.05 -0.16 -0.04 7.28 7.07 1bvlA1 PHE 27 HE2 -0.04 0.06 -0.21 -0.04 7.38 7.15 1bvlA1 PHE 27 HZ -0.14 0.01 -0.20 -0.04 7.32 6.94 1bvlA1 SER 28 H 0.50 0.16 0.11 -0.55 8.46 8.69 1bvlA1 SER 28 HA 0.00 0.21 0.88 -0.75 4.49 4.83 1bvlA1 SER 28 HB2 0.10 -0.01 0.12 -0.04 3.95 4.12 1bvlA1 SER 28 HB3 0.15 0.10 0.08 -0.04 3.93 4.23 1bvlA1 LEU 29 H 0.03 0.18 0.17 -0.55 8.37 8.21 1bvlA1 LEU 29 HA 0.30 0.17 0.31 -0.75 4.35 4.38 1bvlA1 LEU 29 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 1bvlA1 LEU 29 HB3 0.13 0.04 0.04 -0.04 1.64 1.82 1bvlA1 LEU 29 HG -0.13 0.03 0.07 -0.04 1.64 1.57 1bvlA1 LEU 29 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1bvlA1 LEU 29 HD23 -0.03 -0.03 0.17 -0.04 0.89 0.97 1bvlA1 THR 30 H 0.14 -0.04 -0.14 -0.55 8.28 7.68 1bvlA1 THR 30 HA 0.17 0.22 1.08 -0.75 4.39 5.11 1bvlA1 THR 30 HB 0.08 0.05 0.06 -0.04 4.32 4.47 1bvlA1 THR 30 HG23 0.07 0.03 0.03 -0.04 1.22 1.30 1bvlA1 GLY 31 H 0.12 0.05 -0.05 -0.55 8.43 8.00 1bvlA1 GLY 31 HA2 -0.01 0.16 0.64 -0.51 4.01 4.29 1bvlA1 GLY 31 HA3 -0.10 0.01 0.35 -0.51 4.01 3.76 1bvlA1 TYR 32 H 0.25 0.21 -0.75 -0.55 8.29 7.45 1bvlA1 TYR 32 HA 0.07 0.10 0.72 -0.75 4.56 4.70 1bvlA1 TYR 32 HB2 0.44 0.23 -0.04 -0.04 3.06 3.64 1bvlA1 TYR 32 HB3 -0.05 0.06 -0.06 -0.04 2.98 2.88 1bvlA1 TYR 32 HD2 0.14 -0.01 0.08 -0.04 7.15 7.32 1bvlA1 TYR 32 HE2 0.04 -0.06 0.05 -0.04 6.85 6.84 1bvlA1 GLY 33 H 0.13 0.26 0.23 -0.55 8.43 8.51 1bvlA1 GLY 33 HA2 -0.06 0.21 0.90 -0.51 4.01 4.55 1bvlA1 GLY 33 HA3 -0.19 -0.03 0.35 -0.51 4.01 3.63 1bvlA1 VAL 34 H -0.33 0.68 0.29 -0.55 8.24 8.34 1bvlA1 VAL 34 HA -0.42 0.24 0.99 -0.75 4.13 4.19 1bvlA1 VAL 34 HB -0.75 -0.01 0.16 -0.04 2.12 1.47 1bvlA1 VAL 34 HG13 -0.63 -0.00 -0.09 -0.04 0.97 0.20 1bvlA1 VAL 34 HG23 -1.05 0.01 -0.26 -0.04 0.95 -0.38 1bvlA1 ASN 35 H -0.40 0.65 0.30 -0.55 8.53 8.53 1bvlA1 ASN 35 HA -0.20 0.15 0.95 -0.75 4.76 4.91 1bvlA1 ASN 35 HB2 -0.32 0.05 0.03 -0.04 2.88 2.59 1bvlA1 ASN 35 HB3 -0.13 -0.00 -0.19 -0.04 2.79 2.43 1bvlA1 ASN 35 HD21 -0.12 -0.02 -0.14 -0.04 7.03 6.71 1bvlA1 ASN 35 HD22 -0.22 -0.05 -0.19 -0.04 7.74 7.24 1bvlA1 TRP 36 H -0.16 0.68 0.31 -0.55 7.97 8.25 1bvlA1 TRP 36 HA -0.11 0.39 1.30 -0.75 4.62 5.45 1bvlA1 TRP 36 HB2 -0.20 -0.08 0.05 -0.04 3.23 2.95 1bvlA1 TRP 36 HB3 -0.06 0.01 -0.07 -0.04 3.23 3.07 1bvlA1 TRP 36 HD1 -0.14 -0.02 -0.25 -0.04 7.22 6.77 1bvlA1 TRP 36 HE1 0.01 0.03 -0.28 -0.04 10.20 9.92 1bvlA1 TRP 36 HE3 0.11 0.07 -0.22 -0.04 7.59 7.51 1bvlA1 TRP 36 HZ2 0.06 0.13 -0.35 -0.04 7.44 7.23 1bvlA1 TRP 36 HZ3 0.08 -0.01 -0.30 -0.04 7.13 6.86 1bvlA1 TRP 36 HH2 0.03 0.11 -0.40 -0.04 7.19 6.89 1bvlA1 VAL 37 H 0.15 0.51 0.26 -0.55 8.24 8.60 1bvlA1 VAL 37 HA 0.15 0.09 1.14 -0.75 4.13 4.77 1bvlA1 VAL 37 HB 0.31 -0.05 -0.12 -0.04 2.12 2.22 1bvlA1 VAL 37 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 1bvlA1 VAL 37 HG23 0.43 0.02 -0.15 -0.04 0.95 1.21 1bvlA1 ARG 38 H 0.12 0.52 0.38 -0.55 8.46 8.93 1bvlA1 ARG 38 HA -0.14 0.29 0.90 -0.75 4.34 4.65 1bvlA1 ARG 38 HB2 -0.86 0.01 -0.10 -0.04 1.90 0.92 1bvlA1 ARG 38 HB3 -0.30 -0.07 -0.10 -0.04 1.80 1.29 1bvlA1 ARG 38 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 1bvlA1 ARG 38 HG3 -0.08 0.05 -0.40 -0.04 1.67 1.20 1bvlA1 ARG 38 HD2 -0.18 0.07 -0.16 -0.04 3.22 2.90 1bvlA1 ARG 38 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 1bvlA1 GLN 39 H -0.22 0.19 -0.05 -0.55 8.47 7.85 1bvlA1 GLN 39 HA 0.00 0.24 0.62 -0.75 4.36 4.47 1bvlA1 GLN 39 HB2 0.11 -0.06 -0.30 -0.04 2.15 1.85 1bvlA1 GLN 39 HB3 0.08 -0.06 -0.16 -0.04 2.02 1.83 1bvlA1 GLN 39 HG2 0.01 0.10 -0.48 -0.04 2.40 1.99 1bvlA1 GLN 39 HG3 0.04 0.02 -0.50 -0.04 2.39 1.91 1bvlA1 GLN 39 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.85 1bvlA1 GLN 39 HE22 0.03 -0.06 -0.03 -0.04 7.69 7.59 1bvlA1 PRO 40 HA -0.05 0.19 0.60 -0.51 4.44 4.67 1bvlA1 PRO 40 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 1bvlA1 PRO 40 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 1bvlA1 PRO 40 HG2 -0.00 -0.06 0.07 -0.04 2.03 2.00 1bvlA1 PRO 40 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 1bvlA1 PRO 40 HD2 0.00 0.33 0.06 -0.04 3.68 4.03 1bvlA1 PRO 40 HD3 -0.03 0.07 0.05 -0.04 3.65 3.70 1bvlA1 PRO 41 HA -0.00 0.00 0.53 -0.51 4.44 4.45 1bvlA1 PRO 41 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 1bvlA1 PRO 41 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1bvlA1 PRO 41 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1bvlA1 PRO 41 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 1bvlA1 PRO 41 HD2 -0.02 0.29 0.32 -0.04 3.68 4.23 1bvlA1 PRO 41 HD3 -0.03 0.02 0.26 -0.04 3.65 3.86 1bvlA1 GLY 42 H 0.00 0.17 0.15 -0.55 8.43 8.20 1bvlA1 GLY 42 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 1bvlA1 GLY 42 HA3 0.00 0.12 0.69 -0.51 4.01 4.31 1bvlA1 ARG 43 H 0.00 0.32 -0.62 -0.55 8.46 7.61 1bvlA1 ARG 43 HA 0.01 0.03 0.73 -0.75 4.34 4.36 1bvlA1 ARG 43 HB2 0.01 0.24 0.03 -0.04 1.90 2.14 1bvlA1 ARG 43 HB3 0.01 -0.08 0.08 -0.04 1.80 1.78 1bvlA1 ARG 43 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.47 1bvlA1 ARG 43 HG3 0.00 0.09 -0.25 -0.04 1.67 1.48 1bvlA1 ARG 43 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1bvlA1 ARG 43 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1bvlA1 GLY 44 H 0.02 0.04 0.08 -0.55 8.43 8.03 1bvlA1 GLY 44 HA2 0.02 0.08 0.53 -0.51 4.01 4.13 1bvlA1 GLY 44 HA3 0.03 -0.01 0.33 -0.51 4.01 3.84 1bvlA1 LEU 45 H 0.05 0.04 0.11 -0.55 8.37 8.02 1bvlA1 LEU 45 HA 0.12 0.19 0.44 -0.75 4.35 4.35 1bvlA1 LEU 45 HB2 0.08 -0.06 0.14 -0.04 1.64 1.76 1bvlA1 LEU 45 HB3 0.18 -0.03 -0.12 -0.04 1.64 1.63 1bvlA1 LEU 45 HG 0.24 -0.01 -0.08 -0.04 1.64 1.74 1bvlA1 LEU 45 HD13 0.09 0.02 -0.08 -0.04 0.93 0.91 1bvlA1 LEU 45 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1bvlA1 GLU 46 H 0.14 0.77 0.41 -0.55 8.60 9.37 1bvlA1 GLU 46 HA 0.17 0.11 0.84 -0.75 4.29 4.65 1bvlA1 GLU 46 HB2 0.12 -0.04 0.05 -0.04 2.09 2.18 1bvlA1 GLU 46 HB3 0.08 0.11 -0.15 -0.04 1.99 1.99 1bvlA1 GLU 46 HG2 0.05 0.11 -0.00 -0.04 2.34 2.46 1bvlA1 GLU 46 HG3 0.09 -0.09 -0.26 -0.04 2.34 2.04 1bvlA1 TRP 47 H 0.35 0.16 0.10 -0.55 7.97 8.04 1bvlA1 TRP 47 HA 0.10 0.05 0.58 -0.75 4.62 4.59 1bvlA1 TRP 47 HB2 0.06 0.00 0.06 -0.04 3.23 3.31 1bvlA1 TRP 47 HB3 0.05 -0.00 0.14 -0.04 3.23 3.38 1bvlA1 TRP 47 HD1 -0.00 -0.02 -0.14 -0.04 7.22 7.03 1bvlA1 TRP 47 HE1 -0.10 -0.04 -0.12 -0.04 10.20 9.89 1bvlA1 TRP 47 HE3 0.05 -0.03 -0.17 -0.04 7.59 7.40 1bvlA1 TRP 47 HZ2 -0.12 -0.03 -0.20 -0.04 7.44 7.05 1bvlA1 TRP 47 HZ3 0.04 0.05 -0.28 -0.04 7.13 6.90 1bvlA1 TRP 47 HH2 -0.02 -0.02 -0.13 -0.04 7.19 6.99 1bvlA1 ILE 48 H -0.13 0.53 0.56 -0.55 8.25 8.65 1bvlA1 ILE 48 HA -0.06 0.02 0.55 -0.75 4.18 3.94 1bvlA1 ILE 48 HB -0.05 0.20 0.22 -0.04 1.89 2.21 1bvlA1 ILE 48 HG12 0.07 -0.03 -0.05 -0.04 1.49 1.45 1bvlA1 ILE 48 HG13 0.05 -0.01 -0.02 -0.04 1.21 1.20 1bvlA1 ILE 48 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.56 1bvlA1 ILE 48 HD13 0.23 -0.01 -0.30 -0.04 0.88 0.76 1bvlA1 GLY 49 H -0.74 0.36 0.27 -0.55 8.43 7.77 1bvlA1 GLY 49 HA2 -1.83 0.13 0.36 -0.51 4.01 2.16 1bvlA1 GLY 49 HA3 -0.38 0.02 0.49 -0.51 4.01 3.62 1bvlA1 MET 50 H -0.29 0.32 0.21 -0.55 8.47 8.15 1bvlA1 MET 50 HA -0.17 0.15 0.94 -0.75 4.52 4.69 1bvlA1 MET 50 HB2 -0.44 0.05 -0.12 -0.04 2.15 1.60 1bvlA1 MET 50 HB3 -0.06 0.04 -0.23 -0.04 2.03 1.73 1bvlA1 MET 50 HG2 0.09 0.06 -0.02 -0.04 2.63 2.72 1bvlA1 MET 50 HG3 -0.43 -0.11 0.01 -0.04 2.56 1.99 1bvlA1 MET 50 HE3 -1.54 -0.00 -0.20 -0.04 2.10 0.31 1bvlA1 ILE 51 H -0.16 0.62 0.37 -0.55 8.25 8.53 1bvlA1 ILE 51 HA -0.12 0.26 1.03 -0.75 4.18 4.60 1bvlA1 ILE 51 HB 0.11 -0.05 -0.05 -0.04 1.89 1.85 1bvlA1 ILE 51 HG12 0.21 0.09 -0.04 -0.04 1.49 1.71 1bvlA1 ILE 51 HG13 0.14 0.15 -0.09 -0.04 1.21 1.37 1bvlA1 ILE 51 HG23 0.17 0.03 0.03 -0.04 0.93 1.12 1bvlA1 ILE 51 HD13 0.26 -0.01 -0.36 -0.04 0.88 0.73 1bvlA1 TRP 52 H 0.19 0.59 0.26 -0.55 7.97 8.46 1bvlA1 TRP 52 HA 0.06 0.15 0.84 -0.75 4.62 4.91 1bvlA1 TRP 52 HB2 0.04 -0.15 0.05 -0.04 3.23 3.13 1bvlA1 TRP 52 HB3 0.04 0.01 0.09 -0.04 3.23 3.33 1bvlA1 TRP 52 HD1 0.01 0.07 -0.42 -0.04 7.22 6.84 1bvlA1 TRP 52 HE1 0.01 -0.01 -0.18 -0.04 10.20 9.97 1bvlA1 TRP 52 HE3 0.01 -0.00 -0.04 -0.04 7.59 7.51 1bvlA1 TRP 52 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.34 1bvlA1 TRP 52 HZ3 -0.04 -0.02 -0.06 -0.04 7.13 6.98 1bvlA1 TRP 52 HH2 -0.06 -0.00 -0.07 -0.04 7.19 7.02 1bvlA1 GLY 53 H 0.37 0.18 0.12 -0.55 8.43 8.56 1bvlA1 GLY 53 HA2 0.29 0.35 0.52 -0.51 4.01 4.67 1bvlA1 GLY 53 HA3 0.22 0.07 0.66 -0.51 4.01 4.45 1bvlA1 ASP 54 H 0.28 -0.10 -0.78 -0.55 8.40 7.25 1bvlA1 ASP 54 HA 0.10 0.26 1.01 -0.75 4.63 5.24 1bvlA1 ASP 54 HB2 0.05 0.04 0.15 -0.04 2.71 2.91 1bvlA1 ASP 54 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.70 1bvlA1 GLY 55 H 0.23 0.70 0.06 -0.55 8.43 8.87 1bvlA1 GLY 55 HA2 0.15 0.04 0.35 -0.51 4.01 4.04 1bvlA1 GLY 55 HA3 0.10 0.13 0.55 -0.51 4.01 4.28 1bvlA1 ASN 56 H 0.19 -0.04 -0.40 -0.55 8.53 7.74 1bvlA1 ASN 56 HA 0.12 0.13 0.57 -0.75 4.76 4.83 1bvlA1 ASN 56 HB2 0.15 -0.11 0.04 -0.04 2.88 2.93 1bvlA1 ASN 56 HB3 0.21 0.03 -0.03 -0.04 2.79 2.96 1bvlA1 ASN 56 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 1bvlA1 ASN 56 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1bvlA1 THR 57 H 0.07 0.24 0.25 -0.55 8.28 8.29 1bvlA1 THR 57 HA 0.02 0.21 0.95 -0.75 4.39 4.81 1bvlA1 THR 57 HB -0.30 -0.03 -0.05 -0.04 4.32 3.90 1bvlA1 THR 57 HG23 0.06 0.04 -0.28 -0.04 1.22 1.00 1bvlA1 ASP 58 H -0.16 0.51 0.28 -0.55 8.40 8.48 1bvlA1 ASP 58 HA -0.06 0.15 0.92 -0.75 4.63 4.88 1bvlA1 ASP 58 HB2 0.20 -0.02 0.16 -0.04 2.71 3.01 1bvlA1 ASP 58 HB3 0.34 0.06 -0.02 -0.04 2.70 3.03 1bvlA1 TYR 59 H -0.15 0.15 0.14 -0.55 8.29 7.88 1bvlA1 TYR 59 HA -0.14 0.22 0.97 -0.75 4.56 4.86 1bvlA1 TYR 59 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 1bvlA1 TYR 59 HB3 -0.02 -0.03 -0.09 -0.04 2.98 2.79 1bvlA1 TYR 59 HD2 -0.08 0.03 -0.07 -0.04 7.15 6.98 1bvlA1 TYR 59 HE2 -0.06 0.01 -0.12 -0.04 6.85 6.63 1bvlA1 ASN 60 H 0.11 0.40 0.25 -0.55 8.53 8.73 1bvlA1 ASN 60 HA 0.28 0.11 0.91 -0.75 4.76 5.32 1bvlA1 ASN 60 HB2 0.42 0.04 0.12 -0.04 2.88 3.42 1bvlA1 ASN 60 HB3 0.05 0.44 0.49 -0.04 2.79 3.72 1bvlA1 ASN 60 HD21 0.14 -0.02 0.01 -0.04 7.03 7.12 1bvlA1 ASN 60 HD22 0.22 0.02 0.08 -0.04 7.74 8.01 1bvlA1 SER 61 H 0.15 0.32 0.07 -0.55 8.46 8.45 1bvlA1 SER 61 HA 0.10 -0.02 0.34 -0.75 4.49 4.15 1bvlA1 SER 61 HB2 0.07 0.05 -0.02 -0.04 3.95 4.01 1bvlA1 SER 61 HB3 0.08 0.04 0.14 -0.04 3.93 4.14 1bvlA1 ALA 62 H 0.07 0.18 -0.47 -0.55 8.40 7.63 1bvlA1 ALA 62 HA 0.03 0.15 0.77 -0.75 4.34 4.54 1bvlA1 ALA 62 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1bvlA1 LEU 63 H 0.03 0.64 0.34 -0.55 8.37 8.83 1bvlA1 LEU 63 HA -0.04 0.24 0.92 -0.75 4.35 4.71 1bvlA1 LEU 63 HB2 -0.07 0.05 0.12 -0.04 1.64 1.70 1bvlA1 LEU 63 HB3 -0.11 -0.05 0.15 -0.04 1.64 1.59 1bvlA1 LEU 63 HG 0.01 -0.07 -0.10 -0.04 1.64 1.43 1bvlA1 LEU 63 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 1bvlA1 LEU 63 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1bvlA1 LYS 64 H 0.03 0.14 -0.33 -0.55 8.42 7.70 1bvlA1 LYS 64 HA -0.13 0.07 0.36 -0.75 4.32 3.86 1bvlA1 LYS 64 HB2 0.17 0.05 0.02 -0.04 1.87 2.07 1bvlA1 LYS 64 HB3 0.16 -0.09 -0.12 -0.04 1.79 1.70 1bvlA1 LYS 64 HG2 0.06 0.08 0.01 -0.04 1.46 1.57 1bvlA1 LYS 64 HG3 0.05 0.08 -0.13 -0.04 1.46 1.41 1bvlA1 LYS 64 HD2 0.07 0.02 0.03 -0.04 1.69 1.77 1bvlA1 LYS 64 HD3 0.08 0.03 -0.03 -0.04 1.68 1.72 1bvlA1 LYS 64 HE2 0.17 -0.08 -0.07 -0.04 2.99 2.97 1bvlA1 LYS 64 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 1bvlA1 SER 65 H -0.01 0.12 -0.39 -0.55 8.46 7.62 1bvlA1 SER 65 HA -0.02 0.03 0.20 -0.75 4.49 3.95 1bvlA1 SER 65 HB2 -0.02 0.07 -0.10 -0.04 3.95 3.85 1bvlA1 SER 65 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1bvlA1 ARG 66 H -0.11 0.20 -0.67 -0.55 8.46 7.32 1bvlA1 ARG 66 HA -0.10 0.16 0.49 -0.75 4.34 4.14 1bvlA1 ARG 66 HB2 -0.09 -0.21 0.12 -0.04 1.90 1.69 1bvlA1 ARG 66 HB3 -0.06 0.10 -0.02 -0.04 1.80 1.78 1bvlA1 ARG 66 HG2 -0.05 -0.07 -0.27 -0.04 1.67 1.24 1bvlA1 ARG 66 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 1bvlA1 ARG 66 HD2 -0.05 0.41 0.03 -0.04 3.22 3.57 1bvlA1 ARG 66 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.04 1bvlA1 VAL 67 H -0.28 0.60 0.24 -0.55 8.24 8.26 1bvlA1 VAL 67 HA -0.26 0.24 0.82 -0.75 4.13 4.18 1bvlA1 VAL 67 HB -0.26 -0.07 0.09 -0.04 2.12 1.84 1bvlA1 VAL 67 HG13 -0.86 0.06 -0.20 -0.04 0.97 -0.07 1bvlA1 VAL 67 HG23 -0.33 -0.04 -0.09 -0.04 0.95 0.45 1bvlA1 THR 68 H -0.30 0.16 0.21 -0.55 8.28 7.80 1bvlA1 THR 68 HA -0.17 0.06 0.52 -0.75 4.39 4.04 1bvlA1 THR 68 HB -0.06 0.03 0.05 -0.04 4.32 4.30 1bvlA1 THR 68 HG23 -0.14 0.08 -0.39 -0.04 1.22 0.73 1bvlA1 MET 69 H 0.20 0.20 0.09 -0.55 8.47 8.41 1bvlA1 MET 69 HA -0.07 0.38 1.37 -0.75 4.52 5.45 1bvlA1 MET 69 HB2 0.15 -0.06 0.02 -0.04 2.15 2.22 1bvlA1 MET 69 HB3 0.12 0.10 -0.02 -0.04 2.03 2.19 1bvlA1 MET 69 HG2 -0.24 0.05 -0.10 -0.04 2.63 2.31 1bvlA1 MET 69 HG3 -0.16 -0.11 -0.43 -0.04 2.56 1.83 1bvlA1 MET 69 HE3 0.09 -0.03 -0.35 -0.04 2.10 1.77 1bvlA1 LEU 70 H 0.04 0.56 0.32 -0.55 8.37 8.74 1bvlA1 LEU 70 HA 0.08 0.27 0.99 -0.75 4.35 4.93 1bvlA1 LEU 70 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1bvlA1 LEU 70 HB3 0.02 -0.03 0.14 -0.04 1.64 1.72 1bvlA1 LEU 70 HG -0.01 0.01 -0.30 -0.04 1.64 1.30 1bvlA1 LEU 70 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1bvlA1 LEU 70 HD23 0.03 0.08 -0.24 -0.04 0.89 0.72 1bvlA1 LYS 71 H 0.02 0.30 0.22 -0.55 8.42 8.41 1bvlA1 LYS 71 HA -0.20 0.14 0.74 -0.75 4.32 4.25 1bvlA1 LYS 71 HB2 -0.49 0.05 0.05 -0.04 1.87 1.43 1bvlA1 LYS 71 HB3 0.17 0.05 -0.16 -0.04 1.79 1.82 1bvlA1 LYS 71 HG2 0.06 0.02 -0.03 -0.04 1.46 1.47 1bvlA1 LYS 71 HG3 -0.06 -0.12 -0.21 -0.04 1.46 1.03 1bvlA1 LYS 71 HD2 -0.15 -0.06 -0.17 -0.04 1.69 1.27 1bvlA1 LYS 71 HD3 0.15 0.12 -0.09 -0.04 1.68 1.82 1bvlA1 LYS 71 HE2 -0.00 -0.17 -0.05 -0.04 2.99 2.73 1bvlA1 LYS 71 HE3 0.06 0.12 -0.05 -0.04 2.99 3.08 1bvlA1 ASP 72 H -0.32 0.90 0.15 -0.55 8.40 8.58 1bvlA1 ASP 72 HA -0.08 0.16 0.91 -0.75 4.63 4.87 1bvlA1 ASP 72 HB2 -0.08 0.03 -0.08 -0.04 2.71 2.53 1bvlA1 ASP 72 HB3 -0.11 -0.06 0.11 -0.04 2.70 2.60 1bvlA1 THR 73 H -0.09 0.31 -0.08 -0.55 8.28 7.87 1bvlA1 THR 73 HA -0.11 0.05 0.38 -0.75 4.39 3.96 1bvlA1 THR 73 HB -0.03 0.02 0.09 -0.04 4.32 4.36 1bvlA1 THR 73 HG23 -0.02 0.04 0.05 -0.04 1.22 1.24 1bvlA1 SER 74 H -0.06 0.06 -0.40 -0.55 8.46 7.51 1bvlA1 SER 74 HA -0.04 0.10 0.28 -0.75 4.49 4.07 1bvlA1 SER 74 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 1bvlA1 SER 74 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 1bvlA1 LYS 75 H -0.09 0.38 -0.32 -0.55 8.42 7.84 1bvlA1 LYS 75 HA -0.05 0.15 0.63 -0.75 4.32 4.30 1bvlA1 LYS 75 HB2 -0.07 -0.04 -0.07 -0.04 1.87 1.64 1bvlA1 LYS 75 HB3 -0.04 0.00 0.18 -0.04 1.79 1.89 1bvlA1 LYS 75 HG2 -0.03 0.06 0.06 -0.04 1.46 1.50 1bvlA1 LYS 75 HG3 -0.04 -0.04 -0.42 -0.04 1.46 0.92 1bvlA1 LYS 75 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.46 1bvlA1 LYS 75 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 1bvlA1 LYS 75 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1bvlA1 LYS 75 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1bvlA1 ASN 76 H -0.10 0.20 0.17 -0.55 8.53 8.24 1bvlA1 ASN 76 HA -0.14 -0.05 0.34 -0.75 4.76 4.16 1bvlA1 ASN 76 HB2 -0.06 0.17 0.09 -0.04 2.88 3.04 1bvlA1 ASN 76 HB3 -0.11 -0.00 0.07 -0.04 2.79 2.70 1bvlA1 ASN 76 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1bvlA1 ASN 76 HD22 -0.05 0.11 -0.05 -0.04 7.74 7.72 1bvlA1 GLN 77 H -0.21 0.16 -0.28 -0.55 8.47 7.60 1bvlA1 GLN 77 HA 0.03 0.32 1.30 -0.75 4.36 5.26 1bvlA1 GLN 77 HB2 0.05 -0.08 -0.06 -0.04 2.15 2.02 1bvlA1 GLN 77 HB3 -0.00 0.13 -0.14 -0.04 2.02 1.97 1bvlA1 GLN 77 HG2 -0.08 0.01 -0.11 -0.04 2.40 2.18 1bvlA1 GLN 77 HG3 -0.07 -0.13 -0.22 -0.04 2.39 1.92 1bvlA1 GLN 77 HE21 -0.01 0.01 -0.10 -0.04 6.97 6.83 1bvlA1 GLN 77 HE22 -0.03 -0.08 -0.13 -0.04 7.69 7.41 1bvlA1 PHE 78 H 0.33 0.69 0.38 -0.55 8.34 9.19 1bvlA1 PHE 78 HA 0.11 0.07 0.97 -0.75 4.62 5.02 1bvlA1 PHE 78 HB2 0.25 -0.06 0.07 -0.04 3.15 3.37 1bvlA1 PHE 78 HB3 0.29 0.15 0.08 -0.04 3.06 3.53 1bvlA1 PHE 78 HD2 0.08 0.12 -0.04 -0.04 7.28 7.40 1bvlA1 PHE 78 HE2 0.04 0.03 -0.18 -0.04 7.38 7.22 1bvlA1 PHE 78 HZ 0.09 0.02 -0.08 -0.04 7.32 7.31 1bvlA1 SER 79 H 0.19 0.50 0.08 -0.55 8.46 8.68 1bvlA1 SER 79 HA 0.09 0.43 1.09 -0.75 4.49 5.35 1bvlA1 SER 79 HB2 -0.01 -0.12 -0.03 -0.04 3.95 3.76 1bvlA1 SER 79 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 1bvlA1 LEU 80 H -0.29 0.58 0.36 -0.55 8.37 8.47 1bvlA1 LEU 80 HA -0.49 0.18 0.83 -0.75 4.35 4.12 1bvlA1 LEU 80 HB2 -2.30 0.00 -0.16 -0.04 1.64 -0.87 1bvlA1 LEU 80 HB3 -1.34 -0.01 0.06 -0.04 1.64 0.31 1bvlA1 LEU 80 HG -1.34 -0.03 -0.16 -0.04 1.64 0.08 1bvlA1 LEU 80 HD13 -0.75 0.00 -0.33 -0.04 0.93 -0.20 1bvlA1 LEU 80 HD23 -0.51 0.00 -0.13 -0.04 0.89 0.21 1bvlA1 ARG 81 H -0.31 0.33 0.24 -0.55 8.46 8.16 1bvlA1 ARG 81 HA -0.25 0.29 1.08 -0.75 4.34 4.70 1bvlA1 ARG 81 HB2 -0.14 -0.01 -0.01 -0.04 1.90 1.69 1bvlA1 ARG 81 HB3 -0.16 0.03 0.07 -0.04 1.80 1.70 1bvlA1 ARG 81 HG2 -0.14 -0.01 -0.20 -0.04 1.67 1.28 1bvlA1 ARG 81 HG3 -0.13 0.15 -0.22 -0.04 1.67 1.43 1bvlA1 ARG 81 HD2 -0.08 -0.05 -0.10 -0.04 3.22 2.95 1bvlA1 ARG 81 HD3 -0.08 -0.01 -0.13 -0.04 3.22 2.97 1bvlA1 LEU 82 H -0.24 0.43 0.19 -0.55 8.37 8.20 1bvlA1 LEU 82 HA -0.18 0.18 0.78 -0.75 4.35 4.37 1bvlA1 LEU 82 HB2 -0.25 -0.03 -0.02 -0.04 1.64 1.29 1bvlA1 LEU 82 HB3 -0.14 -0.09 -0.07 -0.04 1.64 1.29 1bvlA1 LEU 82 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 1bvlA1 LEU 82 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 1bvlA1 LEU 82 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1bvlA1 SER 83 H -0.10 0.21 0.06 -0.55 8.46 8.09 1bvlA1 SER 83 HA -0.08 0.10 1.10 -0.75 4.49 4.86 1bvlA1 SER 83 HB2 -0.07 0.07 -0.04 -0.04 3.95 3.87 1bvlA1 SER 83 HB3 -0.06 -0.06 -0.07 -0.04 3.93 3.71 1bvlA1 SER 84 H -0.05 0.16 -0.13 -0.55 8.46 7.90 1bvlA1 SER 84 HA -0.03 0.16 0.16 -0.75 4.49 4.02 1bvlA1 SER 84 HB2 -0.03 0.14 0.03 -0.04 3.95 4.05 1bvlA1 SER 84 HB3 -0.02 -0.05 0.19 -0.04 3.93 4.01 1bvlA1 VAL 85 H -0.04 0.67 -0.24 -0.55 8.24 8.08 1bvlA1 VAL 85 HA -0.02 0.07 0.27 -0.75 4.13 3.69 1bvlA1 VAL 85 HB -0.04 0.22 -0.03 -0.04 2.12 2.23 1bvlA1 VAL 85 HG13 -0.02 -0.07 -0.37 -0.04 0.97 0.47 1bvlA1 VAL 85 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 1bvlA1 THR 86 H -0.00 0.21 0.16 -0.55 8.28 8.10 1bvlA1 THR 86 HA -0.00 0.13 0.55 -0.75 4.39 4.32 1bvlA1 THR 86 HB -0.00 -0.04 0.17 -0.04 4.32 4.40 1bvlA1 THR 86 HG23 -0.01 0.08 -0.17 -0.04 1.22 1.08 1bvlA1 ALA 87 H 0.00 0.21 0.11 -0.55 8.40 8.17 1bvlA1 ALA 87 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1bvlA1 ALA 87 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1bvlA1 ALA 88 H 0.01 0.01 -0.54 -0.55 8.40 7.32 1bvlA1 ALA 88 HA 0.01 0.17 0.54 -0.75 4.34 4.31 1bvlA1 ALA 88 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1bvlA1 ASP 89 H 0.02 0.41 -0.31 -0.55 8.40 7.97 1bvlA1 ASP 89 HA 0.05 0.18 0.67 -0.75 4.63 4.78 1bvlA1 ASP 89 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1bvlA1 ASP 89 HB3 0.10 -0.01 0.03 -0.04 2.70 2.78 1bvlA1 THR 90 H 0.02 0.25 -0.12 -0.55 8.28 7.88 1bvlA1 THR 90 HA 0.06 0.13 0.57 -0.75 4.39 4.40 1bvlA1 THR 90 HB 0.02 -0.32 0.29 -0.04 4.32 4.27 1bvlA1 THR 90 HG23 0.01 0.13 0.24 -0.04 1.22 1.56 1bvlA1 ALA 91 H 0.06 0.48 0.48 -0.55 8.40 8.87 1bvlA1 ALA 91 HA -0.06 0.04 0.31 -0.75 4.34 3.88 1bvlA1 ALA 91 HB3 -0.19 0.04 -0.28 -0.04 1.41 0.93 1bvlA1 VAL 92 H -0.16 0.37 0.06 -0.55 8.24 7.96 1bvlA1 VAL 92 HA -0.10 0.20 0.67 -0.75 4.13 4.15 1bvlA1 VAL 92 HB -0.21 0.04 0.10 -0.04 2.12 2.01 1bvlA1 VAL 92 HG13 -0.47 -0.00 -0.45 -0.04 0.97 -0.00 1bvlA1 VAL 92 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 1bvlA1 TYR 93 H 0.08 0.73 0.26 -0.55 8.29 8.82 1bvlA1 TYR 93 HA 0.04 0.12 0.85 -0.75 4.56 4.82 1bvlA1 TYR 93 HB2 0.10 0.09 0.13 -0.04 3.06 3.34 1bvlA1 TYR 93 HB3 0.35 -0.03 -0.09 -0.04 2.98 3.17 1bvlA1 TYR 93 HD2 0.05 0.08 -0.09 -0.04 7.15 7.15 1bvlA1 TYR 93 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 1bvlA1 TYR 94 H 0.36 0.72 0.38 -0.55 8.29 9.21 1bvlA1 TYR 94 HA 0.12 0.02 0.98 -0.75 4.56 4.93 1bvlA1 TYR 94 HB2 0.29 0.14 0.13 -0.04 3.06 3.58 1bvlA1 TYR 94 HB3 0.35 0.00 -0.10 -0.04 2.98 3.19 1bvlA1 TYR 94 HD2 0.22 -0.04 -0.14 -0.04 7.15 7.14 1bvlA1 TYR 94 HE2 0.05 -0.00 -0.09 -0.04 6.85 6.76 1bvlA1 CYS 95 H -0.14 0.11 0.25 -0.55 8.50 8.17 1bvlA1 CYS 95 HA -1.13 0.35 0.99 -0.75 4.58 4.03 1bvlA1 CYS 95 HB2 -1.38 0.06 0.02 -0.04 2.97 1.62 1bvlA1 CYS 95 HB3 -2.34 0.03 -0.10 -0.04 2.97 0.52 1bvlA1 ALA 96 H -0.64 0.57 0.34 -0.55 8.40 8.12 1bvlA1 ALA 96 HA -0.41 0.26 0.86 -0.75 4.34 4.30 1bvlA1 ALA 96 HB3 -1.27 -0.02 -0.20 -0.04 1.41 -0.12 1bvlA1 ARG 97 H -0.32 0.74 0.29 -0.55 8.46 8.62 1bvlA1 ARG 97 HA -0.39 0.29 0.94 -0.75 4.34 4.42 1bvlA1 ARG 97 HB2 -0.58 0.02 0.05 -0.04 1.90 1.34 1bvlA1 ARG 97 HB3 -0.36 -0.15 0.08 -0.04 1.80 1.33 1bvlA1 ARG 97 HG2 -0.43 0.11 -0.17 -0.04 1.67 1.14 1bvlA1 ARG 97 HG3 -0.81 0.10 0.00 -0.04 1.67 0.93 1bvlA1 ARG 97 HD2 -2.09 -0.02 -0.07 -0.04 3.22 1.01 1bvlA1 ARG 97 HD3 -2.22 -0.03 -0.10 -0.04 3.22 0.83 1bvlA1 GLU 98 H -0.24 0.45 0.22 -0.55 8.60 8.48 1bvlA1 GLU 98 HA -0.14 0.28 0.79 -0.75 4.29 4.47 1bvlA1 GLU 98 HB2 -0.16 0.01 -0.07 -0.04 2.09 1.83 1bvlA1 GLU 98 HB3 -0.16 -0.05 0.10 -0.04 1.99 1.85 1bvlA1 GLU 98 HG2 -0.06 -0.13 -0.21 -0.04 2.34 1.90 1bvlA1 GLU 98 HG3 -0.08 0.03 -0.19 -0.04 2.34 2.06 1bvlA1 ARG 99 H -0.02 0.81 0.25 -0.55 8.46 8.94 1bvlA1 ARG 99 HA 0.14 0.12 0.81 -0.75 4.34 4.66 1bvlA1 ARG 99 HB2 0.01 0.01 -0.14 -0.04 1.90 1.74 1bvlA1 ARG 99 HB3 0.06 -0.00 0.17 -0.04 1.80 1.99 1bvlA1 ARG 99 HG2 0.20 0.00 -0.12 -0.04 1.67 1.71 1bvlA1 ARG 99 HG3 0.83 0.04 0.07 -0.04 1.67 2.57 1bvlA1 ARG 99 HD2 0.30 0.01 -0.00 -0.04 3.22 3.48 1bvlA1 ARG 99 HD3 0.10 -0.01 -0.00 -0.04 3.22 3.26 1bvlA1 ASP 100 H 0.08 0.14 0.05 -0.55 8.40 8.12 1bvlA1 ASP 100 HA 0.18 0.03 0.31 -0.75 4.63 4.40 1bvlA1 ASP 100 HB2 0.10 0.26 -0.11 -0.04 2.71 2.92 1bvlA1 ASP 100 HB3 0.12 0.02 0.32 -0.04 2.70 3.13 1bvlA1 TYR 101 H -0.04 0.04 -0.00 -0.55 8.29 7.74 1bvlA1 TYR 101 HA 0.01 -0.01 0.25 -0.75 4.56 4.06 1bvlA1 TYR 101 HB2 0.01 0.40 0.14 -0.04 3.06 3.56 1bvlA1 TYR 101 HB3 -0.00 -0.01 0.22 -0.04 2.98 3.14 1bvlA1 TYR 101 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.90 1bvlA1 TYR 101 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 1bvlA1 ARG 102 H 0.05 0.03 -0.63 -0.55 8.46 7.36 1bvlA1 ARG 102 HA 0.05 0.22 0.73 -0.75 4.34 4.58 1bvlA1 ARG 102 HB2 0.02 -0.04 -0.20 -0.04 1.90 1.64 1bvlA1 ARG 102 HB3 0.04 0.03 -0.09 -0.04 1.80 1.74 1bvlA1 ARG 102 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.54 1bvlA1 ARG 102 HG3 0.09 0.04 -0.64 -0.04 1.67 1.12 1bvlA1 ARG 102 HD2 0.06 -0.01 0.01 -0.04 3.22 3.25 1bvlA1 ARG 102 HD3 0.07 0.28 0.06 -0.04 3.22 3.58 1bvlA1 LEU 103 H 0.05 0.25 -0.06 -0.55 8.37 8.07 1bvlA1 LEU 103 HA -0.19 0.31 0.82 -0.75 4.35 4.53 1bvlA1 LEU 103 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1bvlA1 LEU 103 HB3 -0.73 -0.00 -0.19 -0.04 1.64 0.69 1bvlA1 LEU 103 HG -0.05 -0.05 -0.22 -0.04 1.64 1.28 1bvlA1 LEU 103 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.52 1bvlA1 LEU 103 HD23 -0.20 0.00 -0.30 -0.04 0.89 0.35 1bvlA1 ASP 104 H -0.07 0.25 -0.00 -0.55 8.40 8.03 1bvlA1 ASP 104 HA -0.06 0.17 0.83 -0.75 4.63 4.81 1bvlA1 ASP 104 HB2 -0.39 0.02 0.02 -0.04 2.71 2.32 1bvlA1 ASP 104 HB3 -0.08 0.00 0.04 -0.04 2.70 2.63 1bvlA1 TYR 105 H -0.05 0.18 0.00 -0.55 8.29 7.87 1bvlA1 TYR 105 HA 0.10 0.25 1.06 -0.75 4.56 5.21 1bvlA1 TYR 105 HB2 -0.20 -0.12 0.03 -0.04 3.06 2.72 1bvlA1 TYR 105 HB3 -0.05 0.09 -0.14 -0.04 2.98 2.84 1bvlA1 TYR 105 HD2 -0.09 -0.02 -0.06 -0.04 7.15 6.94 1bvlA1 TYR 105 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1bvlA1 TRP 106 H 0.35 0.24 0.16 -0.55 7.97 8.18 1bvlA1 TRP 106 HA -0.09 0.12 0.92 -0.75 4.62 4.81 1bvlA1 TRP 106 HB2 -0.13 0.01 0.08 -0.04 3.23 3.15 1bvlA1 TRP 106 HB3 -0.19 0.12 0.11 -0.04 3.23 3.23 1bvlA1 TRP 106 HD1 -0.14 0.03 -0.33 -0.04 7.22 6.73 1bvlA1 TRP 106 HE1 -0.11 0.21 -0.06 -0.04 10.20 10.20 1bvlA1 TRP 106 HE3 -0.42 0.02 -0.09 -0.04 7.59 7.05 1bvlA1 TRP 106 HZ2 -0.06 -0.02 -0.08 -0.04 7.44 7.25 1bvlA1 TRP 106 HZ3 -0.09 -0.00 -0.12 -0.04 7.13 6.87 1bvlA1 TRP 106 HH2 -0.01 -0.03 -0.12 -0.04 7.19 7.00 1bvlA1 GLY 107 H 0.15 0.33 0.32 -0.55 8.43 8.69 1bvlA1 GLY 107 HA2 0.12 0.25 0.66 -0.51 4.01 4.53 1bvlA1 GLY 107 HA3 0.11 -0.13 0.28 -0.51 4.01 3.76 1bvlA1 GLN 108 H 0.14 0.26 0.01 -0.55 8.47 8.33 1bvlA1 GLN 108 HA 0.26 0.14 0.78 -0.75 4.36 4.79 1bvlA1 GLN 108 HB2 0.09 0.01 0.13 -0.04 2.15 2.34 1bvlA1 GLN 108 HB3 0.10 0.01 0.27 -0.04 2.02 2.36 1bvlA1 GLN 108 HG2 0.11 0.08 -0.02 -0.04 2.40 2.53 1bvlA1 GLN 108 HG3 0.19 -0.02 0.02 -0.04 2.39 2.54 1bvlA1 GLN 108 HE21 0.02 -0.02 0.02 -0.04 6.97 6.94 1bvlA1 GLN 108 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1bvlA1 GLY 109 H 0.77 0.12 -0.27 -0.55 8.43 8.51 1bvlA1 GLY 109 HA2 0.12 -0.06 0.46 -0.51 4.01 4.02 1bvlA1 GLY 109 HA3 -0.35 0.08 0.15 -0.51 4.01 3.38 1bvlA1 SER 110 H 0.09 0.28 0.25 -0.55 8.46 8.53 1bvlA1 SER 110 HA 0.04 0.18 1.02 -0.75 4.49 4.98 1bvlA1 SER 110 HB2 0.06 0.09 0.04 -0.04 3.95 4.09 1bvlA1 SER 110 HB3 0.08 0.04 -0.13 -0.04 3.93 3.87 1bvlA1 LEU 111 H 0.02 0.13 0.12 -0.55 8.37 8.10 1bvlA1 LEU 111 HA 0.01 0.06 0.58 -0.75 4.35 4.26 1bvlA1 LEU 111 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.63 1bvlA1 LEU 111 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 1bvlA1 LEU 111 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1bvlA1 LEU 111 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 1bvlA1 LEU 111 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.69 1bvlA1 VAL 112 H 0.08 0.55 0.25 -0.55 8.24 8.58 1bvlA1 VAL 112 HA 0.05 0.41 0.81 -0.75 4.13 4.64 1bvlA1 VAL 112 HB 0.25 0.02 0.16 -0.04 2.12 2.51 1bvlA1 VAL 112 HG13 0.03 -0.06 -0.31 -0.04 0.97 0.58 1bvlA1 VAL 112 HG23 0.05 0.07 -0.25 -0.04 0.95 0.79 1bvlA1 THR 113 H 0.02 0.74 0.30 -0.55 8.28 8.79 1bvlA1 THR 113 HA 0.03 0.11 1.08 -0.75 4.39 4.85 1bvlA1 THR 113 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1bvlA1 THR 113 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 1bvlA1 VAL 114 H 0.02 0.13 0.08 -0.55 8.24 7.92 1bvlA1 VAL 114 HA 0.00 0.50 0.86 -0.75 4.13 4.74 1bvlA1 VAL 114 HB 0.00 -0.05 -0.31 -0.04 2.12 1.72 1bvlA1 VAL 114 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.66 1bvlA1 VAL 114 HG23 0.01 0.07 -0.30 -0.04 0.95 0.69 1bvlA1 SER 115 H -0.00 0.57 0.29 -0.55 8.46 8.78 1bvlA1 SER 115 HA -0.00 -0.08 0.32 -0.75 4.49 3.97 1bvlA1 SER 115 HB2 0.00 0.04 -0.41 -0.04 3.95 3.54 1bvlA1 SER 115 HB3 0.00 -0.05 -0.05 -0.04 3.93 3.79 1bvlA1 SER 116 H -0.00 0.12 0.07 -0.55 8.46 8.10 1bvlA1 SER 116 HA -0.00 0.17 0.51 -0.75 4.49 4.41 1bvlA1 SER 116 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1bvlA1 SER 116 HB3 -0.00 0.04 0.08 -0.04 3.93 4.01