============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 16 0.840 2.593 11.905 -3.358 -99.200 -91.000 TYR 79 0.840 -3.643 -4.285 -2.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bv2A6 ILE 1 HA 0.00 -0.06 0.19 -0.75 4.18 3.56 1bv2A6 ILE 1 HB 0.01 0.24 -0.11 -0.04 1.89 2.00 1bv2A6 ILE 1 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.32 1bv2A6 ILE 1 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1bv2A6 ILE 1 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.74 1bv2A6 ILE 1 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1bv2A6 THR 2 H 0.00 0.13 0.11 -0.55 8.28 7.98 1bv2A6 THR 2 HA -0.01 0.24 0.83 -0.75 4.39 4.70 1bv2A6 THR 2 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1bv2A6 THR 2 HG23 -0.01 -0.05 0.04 -0.04 1.22 1.16 1bv2A6 CYS 3 H -0.01 0.24 0.12 -0.55 8.50 8.30 1bv2A6 CYS 3 HA -0.02 0.10 0.37 -0.75 4.58 4.27 1bv2A6 CYS 3 HB2 -0.01 -0.04 0.13 -0.04 2.97 3.00 1bv2A6 CYS 3 HB3 -0.02 0.08 0.01 -0.04 2.97 3.00 1bv2A6 GLY 4 H -0.01 0.12 -0.13 -0.55 8.43 7.87 1bv2A6 GLY 4 HA2 -0.00 0.09 0.31 -0.51 4.01 3.90 1bv2A6 GLY 4 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 1bv2A6 GLN 5 H -0.00 0.06 -0.40 -0.55 8.47 7.59 1bv2A6 GLN 5 HA 0.00 0.03 0.34 -0.75 4.36 3.98 1bv2A6 GLN 5 HB2 0.00 0.14 0.15 -0.04 2.15 2.39 1bv2A6 GLN 5 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1bv2A6 GLN 5 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1bv2A6 GLN 5 HG3 0.00 -0.11 0.05 -0.04 2.39 2.29 1bv2A6 GLN 5 HE21 0.00 0.12 -0.01 -0.04 6.97 7.05 1bv2A6 GLN 5 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1bv2A6 VAL 6 H -0.00 0.40 -0.13 -0.55 8.24 7.96 1bv2A6 VAL 6 HA 0.01 0.01 0.44 -0.75 4.13 3.84 1bv2A6 VAL 6 HB -0.01 0.11 0.19 -0.04 2.12 2.37 1bv2A6 VAL 6 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1bv2A6 VAL 6 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1bv2A6 ASN 7 H -0.00 0.68 -0.05 -0.55 8.53 8.62 1bv2A6 ASN 7 HA 0.00 0.00 0.27 -0.75 4.76 4.28 1bv2A6 ASN 7 HB2 -0.00 0.07 0.10 -0.04 2.88 3.01 1bv2A6 ASN 7 HB3 0.00 -0.01 -0.06 -0.04 2.79 2.68 1bv2A6 ASN 7 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 1bv2A6 ASN 7 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1bv2A6 SER 8 H 0.00 0.61 -0.22 -0.55 8.46 8.31 1bv2A6 SER 8 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1bv2A6 SER 8 HB2 0.01 -0.05 0.01 -0.04 3.95 3.87 1bv2A6 SER 8 HB3 0.00 -0.04 0.05 -0.04 3.93 3.91 1bv2A6 ALA 9 H 0.01 0.66 -0.02 -0.55 8.40 8.50 1bv2A6 ALA 9 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 1bv2A6 ALA 9 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1bv2A6 VAL 10 H 0.02 0.76 -0.15 -0.55 8.24 8.32 1bv2A6 VAL 10 HA 0.03 -0.03 0.47 -0.75 4.13 3.85 1bv2A6 VAL 10 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 1bv2A6 VAL 10 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1bv2A6 VAL 10 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 1bv2A6 GLY 11 H 0.02 0.55 -0.88 -0.55 8.43 7.58 1bv2A6 GLY 11 HA2 0.02 0.07 0.60 -0.51 4.01 4.19 1bv2A6 GLY 11 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 1bv2A6 PRO 12 HA 0.02 0.06 0.47 -0.51 4.44 4.48 1bv2A6 PRO 12 HB2 0.01 0.08 -0.12 -0.04 2.28 2.21 1bv2A6 PRO 12 HB3 0.01 -0.12 -0.04 -0.04 2.02 1.84 1bv2A6 PRO 12 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 1bv2A6 PRO 12 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1bv2A6 PRO 12 HD2 0.01 0.37 0.24 -0.04 3.68 4.26 1bv2A6 PRO 12 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1bv2A6 CYS 13 H 0.03 0.18 -0.76 -0.55 8.50 7.40 1bv2A6 CYS 13 HA 0.07 -0.03 0.54 -0.75 4.58 4.40 1bv2A6 CYS 13 HB2 0.05 0.15 0.04 -0.04 2.97 3.17 1bv2A6 CYS 13 HB3 0.07 0.02 -0.01 -0.04 2.97 3.01 1bv2A6 LEU 14 H 0.04 0.53 -0.06 -0.55 8.37 8.33 1bv2A6 LEU 14 HA 0.04 -0.03 0.36 -0.75 4.35 3.97 1bv2A6 LEU 14 HB2 0.02 0.15 0.27 -0.04 1.64 2.04 1bv2A6 LEU 14 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.55 1bv2A6 LEU 14 HG 0.02 0.21 0.15 -0.04 1.64 1.98 1bv2A6 LEU 14 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1bv2A6 LEU 14 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 1bv2A6 THR 15 H 0.04 0.33 -0.46 -0.55 8.28 7.64 1bv2A6 THR 15 HA 0.02 0.07 0.33 -0.75 4.39 4.06 1bv2A6 THR 15 HB 0.06 0.02 0.08 -0.04 4.32 4.44 1bv2A6 THR 15 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1bv2A6 TYR 16 H 0.15 0.21 -0.08 -0.55 8.29 8.03 1bv2A6 TYR 16 HA 0.00 -0.13 0.40 -0.75 4.56 4.08 1bv2A6 TYR 16 HB2 0.00 -0.15 0.14 -0.04 3.06 3.01 1bv2A6 TYR 16 HB3 0.00 0.13 0.21 -0.04 2.98 3.29 1bv2A6 TYR 16 HD2 0.00 -0.12 -0.10 -0.04 7.15 6.90 1bv2A6 TYR 16 HE2 0.00 0.04 -0.12 -0.04 6.85 6.73 1bv2A6 ALA 17 H 0.11 0.60 -0.17 -0.55 8.40 8.39 1bv2A6 ALA 17 HA -0.17 0.03 0.22 -0.75 4.34 3.66 1bv2A6 ALA 17 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 1bv2A6 ARG 18 H -0.04 0.57 -0.33 -0.55 8.46 8.11 1bv2A6 ARG 18 HA -0.04 0.00 0.66 -0.75 4.34 4.20 1bv2A6 ARG 18 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 1bv2A6 ARG 18 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 1bv2A6 ARG 18 HG2 -0.01 -0.10 -0.00 -0.04 1.67 1.52 1bv2A6 ARG 18 HG3 -0.02 0.04 0.07 -0.04 1.67 1.72 1bv2A6 ARG 18 HD2 -0.02 0.14 0.03 -0.04 3.22 3.34 1bv2A6 ARG 18 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.06 1bv2A6 GLY 19 H -0.09 0.46 -0.03 -0.55 8.43 8.22 1bv2A6 GLY 19 HA2 -0.18 0.04 0.32 -0.51 4.01 3.68 1bv2A6 GLY 19 HA3 -0.08 0.07 0.76 -0.51 4.01 4.25 1bv2A6 GLY 20 H -0.10 0.25 0.28 -0.55 8.43 8.31 1bv2A6 GLY 20 HA2 0.01 0.21 0.78 -0.51 4.01 4.50 1bv2A6 GLY 20 HA3 0.05 -0.05 0.17 -0.51 4.01 3.66 1bv2A6 ALA 21 H 0.05 0.14 0.04 -0.55 8.40 8.08 1bv2A6 ALA 21 HA 0.09 0.21 0.67 -0.75 4.34 4.55 1bv2A6 ALA 21 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 1bv2A6 GLY 22 H 0.31 0.47 -0.41 -0.55 8.43 8.26 1bv2A6 GLY 22 HA2 0.02 0.28 0.64 -0.51 4.01 4.43 1bv2A6 GLY 22 HA3 0.14 -0.16 0.22 -0.51 4.01 3.70 1bv2A6 PRO 23 HA -0.23 0.02 0.35 -0.51 4.44 4.07 1bv2A6 PRO 23 HB2 -0.23 0.06 -0.00 -0.04 2.28 2.07 1bv2A6 PRO 23 HB3 -0.29 -0.04 0.14 -0.04 2.02 1.80 1bv2A6 PRO 23 HG2 -0.45 0.05 0.07 -0.04 2.03 1.66 1bv2A6 PRO 23 HG3 -1.71 0.05 0.03 -0.04 2.03 0.36 1bv2A6 PRO 23 HD2 -0.31 0.10 0.12 -0.04 3.68 3.55 1bv2A6 PRO 23 HD3 -0.67 0.23 0.40 -0.04 3.65 3.57 1bv2A6 SER 24 H -0.07 0.08 0.18 -0.55 8.46 8.11 1bv2A6 SER 24 HA -0.04 0.35 0.90 -0.75 4.49 4.95 1bv2A6 SER 24 HB2 -0.00 0.18 0.01 -0.04 3.95 4.10 1bv2A6 SER 24 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.91 1bv2A6 ALA 25 H -0.02 0.28 0.19 -0.55 8.40 8.30 1bv2A6 ALA 25 HA -0.02 0.13 0.40 -0.75 4.34 4.09 1bv2A6 ALA 25 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1bv2A6 ALA 26 H -0.01 0.05 -0.24 -0.55 8.40 7.65 1bv2A6 ALA 26 HA -0.00 0.12 0.37 -0.75 4.34 4.07 1bv2A6 ALA 26 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1bv2A6 CYS 27 H -0.01 0.04 -0.29 -0.55 8.50 7.68 1bv2A6 CYS 27 HA 0.00 0.10 0.36 -0.75 4.58 4.29 1bv2A6 CYS 27 HB2 0.00 0.06 -0.17 -0.04 2.97 2.82 1bv2A6 CYS 27 HB3 -0.05 -0.02 0.18 -0.04 2.97 3.04 1bv2A6 CYS 28 H -0.03 0.57 -0.04 -0.55 8.50 8.45 1bv2A6 CYS 28 HA -0.02 0.00 0.35 -0.75 4.58 4.15 1bv2A6 CYS 28 HB2 -0.03 0.05 0.15 -0.04 2.97 3.10 1bv2A6 CYS 28 HB3 -0.03 0.04 -0.02 -0.04 2.97 2.92 1bv2A6 SER 29 H -0.01 0.65 -0.13 -0.55 8.46 8.43 1bv2A6 SER 29 HA -0.01 -0.02 0.36 -0.75 4.49 4.08 1bv2A6 SER 29 HB2 -0.01 0.05 0.12 -0.04 3.95 4.07 1bv2A6 SER 29 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 1bv2A6 GLY 30 H -0.00 0.56 -0.21 -0.55 8.43 8.23 1bv2A6 GLY 30 HA2 0.01 -0.05 0.44 -0.51 4.01 3.90 1bv2A6 GLY 30 HA3 0.01 0.14 0.37 -0.51 4.01 4.02 1bv2A6 VAL 31 H 0.01 0.71 -0.06 -0.55 8.24 8.35 1bv2A6 VAL 31 HA 0.03 -0.03 0.41 -0.75 4.13 3.78 1bv2A6 VAL 31 HB -0.00 0.11 0.18 -0.04 2.12 2.36 1bv2A6 VAL 31 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1bv2A6 VAL 31 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1bv2A6 ARG 32 H 0.00 0.70 -0.06 -0.55 8.46 8.55 1bv2A6 ARG 32 HA -0.00 -0.00 0.35 -0.75 4.34 3.93 1bv2A6 ARG 32 HB2 -0.00 0.19 0.24 -0.04 1.90 2.29 1bv2A6 ARG 32 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.72 1bv2A6 ARG 32 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1bv2A6 ARG 32 HG3 -0.01 0.07 0.01 -0.04 1.67 1.70 1bv2A6 ARG 32 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.02 1bv2A6 ARG 32 HD3 -0.01 -0.07 -0.35 -0.04 3.22 2.75 1bv2A6 SER 33 H 0.01 0.78 -0.06 -0.55 8.46 8.64 1bv2A6 SER 33 HA 0.01 -0.03 0.41 -0.75 4.49 4.13 1bv2A6 SER 33 HB2 0.01 -0.07 0.02 -0.04 3.95 3.87 1bv2A6 SER 33 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 1bv2A6 LEU 34 H 0.02 0.64 -0.25 -0.55 8.37 8.24 1bv2A6 LEU 34 HA 0.03 -0.07 0.36 -0.75 4.35 3.91 1bv2A6 LEU 34 HB2 0.03 0.13 0.17 -0.04 1.64 1.93 1bv2A6 LEU 34 HB3 0.05 0.09 0.20 -0.04 1.64 1.94 1bv2A6 LEU 34 HG 0.04 -0.07 0.01 -0.04 1.64 1.58 1bv2A6 LEU 34 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 1bv2A6 LEU 34 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.72 1bv2A6 LYS 35 H 0.03 0.68 -0.07 -0.55 8.42 8.50 1bv2A6 LYS 35 HA 0.05 -0.02 0.33 -0.75 4.32 3.93 1bv2A6 LYS 35 HB2 0.01 0.16 0.14 -0.04 1.87 2.13 1bv2A6 LYS 35 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 1bv2A6 LYS 35 HG2 0.02 0.10 0.04 -0.04 1.46 1.58 1bv2A6 LYS 35 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.35 1bv2A6 LYS 35 HD2 0.10 -0.06 -0.07 -0.04 1.69 1.62 1bv2A6 LYS 35 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1bv2A6 LYS 35 HE2 -0.10 0.04 -0.01 -0.04 2.99 2.89 1bv2A6 LYS 35 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1bv2A6 ALA 36 H 0.01 0.64 -0.07 -0.55 8.40 8.43 1bv2A6 ALA 36 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1bv2A6 ALA 36 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1bv2A6 ALA 37 H 0.02 0.73 -0.21 -0.55 8.40 8.39 1bv2A6 ALA 37 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 1bv2A6 ALA 37 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 1bv2A6 ALA 38 H 0.03 0.51 -0.37 -0.55 8.40 8.02 1bv2A6 ALA 38 HA 0.03 -0.02 0.55 -0.75 4.34 4.14 1bv2A6 ALA 38 HB3 0.07 -0.04 -0.01 -0.04 1.41 1.40 1bv2A6 SER 39 H 0.02 0.39 -1.10 -0.55 8.46 7.22 1bv2A6 SER 39 HA 0.01 0.12 0.33 -0.75 4.49 4.20 1bv2A6 SER 39 HB2 0.01 0.16 0.16 -0.04 3.95 4.24 1bv2A6 SER 39 HB3 0.01 -0.15 0.17 -0.04 3.93 3.93 1bv2A6 THR 40 H 0.02 0.05 0.01 -0.55 8.28 7.81 1bv2A6 THR 40 HA 0.01 0.28 0.89 -0.75 4.39 4.82 1bv2A6 THR 40 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 1bv2A6 THR 40 HG23 0.01 -0.00 0.11 -0.04 1.22 1.30 1bv2A6 THR 41 H 0.01 0.21 0.16 -0.55 8.28 8.11 1bv2A6 THR 41 HA 0.03 0.07 0.35 -0.75 4.39 4.09 1bv2A6 THR 41 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1bv2A6 THR 41 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 1bv2A6 ALA 42 H 0.01 0.08 -0.22 -0.55 8.40 7.73 1bv2A6 ALA 42 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1bv2A6 ALA 42 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1bv2A6 ASP 43 H 0.02 0.08 -0.10 -0.55 8.40 7.85 1bv2A6 ASP 43 HA 0.01 0.08 0.38 -0.75 4.63 4.35 1bv2A6 ASP 43 HB2 0.03 0.13 -0.15 -0.04 2.71 2.68 1bv2A6 ASP 43 HB3 0.02 0.06 0.10 -0.04 2.70 2.85 1bv2A6 ARG 44 H 0.04 0.61 -0.26 -0.55 8.46 8.30 1bv2A6 ARG 44 HA 0.15 0.04 0.30 -0.75 4.34 4.08 1bv2A6 ARG 44 HB2 0.06 0.20 -0.16 -0.04 1.90 1.96 1bv2A6 ARG 44 HB3 0.07 -0.00 0.06 -0.04 1.80 1.88 1bv2A6 ARG 44 HG2 0.16 -0.14 -0.21 -0.04 1.67 1.43 1bv2A6 ARG 44 HG3 0.18 0.01 -0.04 -0.04 1.67 1.77 1bv2A6 ARG 44 HD2 0.04 -0.16 -0.21 -0.04 3.22 2.84 1bv2A6 ARG 44 HD3 0.02 0.07 -0.16 -0.04 3.22 3.11 1bv2A6 ARG 45 H 0.04 0.70 -0.10 -0.55 8.46 8.55 1bv2A6 ARG 45 HA 0.02 -0.11 0.36 -0.75 4.34 3.86 1bv2A6 ARG 45 HB2 0.01 0.20 0.21 -0.04 1.90 2.27 1bv2A6 ARG 45 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1bv2A6 ARG 45 HG2 0.02 -0.20 0.06 -0.04 1.67 1.51 1bv2A6 ARG 45 HG3 0.03 0.00 0.10 -0.04 1.67 1.76 1bv2A6 ARG 45 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 1bv2A6 ARG 45 HD3 0.01 -0.00 -0.24 -0.04 3.22 2.95 1bv2A6 THR 46 H -0.01 0.63 -0.13 -0.55 8.28 8.23 1bv2A6 THR 46 HA -0.04 -0.05 0.36 -0.75 4.39 3.91 1bv2A6 THR 46 HB -0.01 0.13 0.17 -0.04 4.32 4.57 1bv2A6 THR 46 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.11 1bv2A6 ALA 47 H -0.04 0.79 -0.02 -0.55 8.40 8.59 1bv2A6 ALA 47 HA -0.09 -0.10 0.27 -0.75 4.34 3.67 1bv2A6 ALA 47 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1bv2A6 CYS 48 H -0.38 0.72 -0.16 -0.55 8.50 8.14 1bv2A6 CYS 48 HA -1.45 -0.10 0.29 -0.75 4.58 2.57 1bv2A6 CYS 48 HB2 -0.20 0.04 0.05 -0.04 2.97 2.82 1bv2A6 CYS 48 HB3 -0.15 0.19 0.17 -0.04 2.97 3.14 1bv2A6 ASN 49 H -0.15 0.70 -0.04 -0.55 8.53 8.50 1bv2A6 ASN 49 HA -0.08 0.02 0.42 -0.75 4.76 4.37 1bv2A6 ASN 49 HB2 -0.06 0.11 0.14 -0.04 2.88 3.04 1bv2A6 ASN 49 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.65 1bv2A6 ASN 49 HD21 -0.06 0.47 0.17 -0.04 7.03 7.57 1bv2A6 ASN 49 HD22 -0.02 0.13 0.05 -0.04 7.74 7.86 1bv2A6 CYS 50 H -0.11 0.81 -0.07 -0.55 8.50 8.58 1bv2A6 CYS 50 HA -0.05 -0.04 0.37 -0.75 4.58 4.11 1bv2A6 CYS 50 HB2 -0.09 0.21 0.18 -0.04 2.97 3.22 1bv2A6 CYS 50 HB3 -0.05 -0.11 0.02 -0.04 2.97 2.79 1bv2A6 LEU 51 H -0.15 0.77 -0.15 -0.55 8.37 8.29 1bv2A6 LEU 51 HA -0.04 -0.04 0.35 -0.75 4.35 3.87 1bv2A6 LEU 51 HB2 -0.18 0.21 0.14 -0.04 1.64 1.78 1bv2A6 LEU 51 HB3 -0.03 -0.16 -0.02 -0.04 1.64 1.39 1bv2A6 LEU 51 HG -0.12 0.13 0.00 -0.04 1.64 1.61 1bv2A6 LEU 51 HD13 -0.09 -0.04 -0.15 -0.04 0.93 0.60 1bv2A6 LEU 51 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.78 1bv2A6 LYS 52 H -0.10 0.63 -0.02 -0.55 8.42 8.37 1bv2A6 LYS 52 HA -0.02 0.28 0.42 -0.75 4.32 4.25 1bv2A6 LYS 52 HB2 -0.04 -0.07 0.03 -0.04 1.87 1.76 1bv2A6 LYS 52 HB3 -0.05 0.09 0.19 -0.04 1.79 1.97 1bv2A6 LYS 52 HG2 -0.02 -0.00 -0.21 -0.04 1.46 1.19 1bv2A6 LYS 52 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 1bv2A6 LYS 52 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1bv2A6 LYS 52 HD3 -0.01 -0.09 -0.17 -0.04 1.68 1.37 1bv2A6 LYS 52 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1bv2A6 LYS 52 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.86 1bv2A6 ASN 53 H -0.04 0.67 -0.24 -0.55 8.53 8.38 1bv2A6 ASN 53 HA -0.02 0.02 0.37 -0.75 4.76 4.38 1bv2A6 ASN 53 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.84 1bv2A6 ASN 53 HB3 -0.03 0.10 0.14 -0.04 2.79 2.96 1bv2A6 ASN 53 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1bv2A6 ASN 53 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.57 1bv2A6 ALA 54 H -0.02 0.64 -0.01 -0.55 8.40 8.46 1bv2A6 ALA 54 HA -0.01 -0.04 0.34 -0.75 4.34 3.88 1bv2A6 ALA 54 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1bv2A6 ALA 55 H -0.01 0.68 -0.46 -0.55 8.40 8.05 1bv2A6 ALA 55 HA -0.00 -0.07 0.36 -0.75 4.34 3.88 1bv2A6 ALA 55 HB3 0.00 0.03 -0.15 -0.04 1.41 1.25 1bv2A6 ARG 56 H -0.01 0.50 -1.01 -0.55 8.46 7.40 1bv2A6 ARG 56 HA -0.00 0.08 0.83 -0.75 4.34 4.49 1bv2A6 ARG 56 HB2 -0.01 0.06 0.08 -0.04 1.90 2.00 1bv2A6 ARG 56 HB3 -0.01 0.05 0.20 -0.04 1.80 2.00 1bv2A6 ARG 56 HG2 -0.00 -0.06 0.14 -0.04 1.67 1.71 1bv2A6 ARG 56 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.71 1bv2A6 ARG 56 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.16 1bv2A6 ARG 56 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 1bv2A6 GLY 57 H -0.00 0.08 -0.35 -0.55 8.43 7.60 1bv2A6 GLY 57 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1bv2A6 GLY 57 HA3 -0.00 0.22 0.89 -0.51 4.01 4.61 1bv2A6 ILE 58 H -0.00 0.10 0.00 -0.55 8.25 7.79 1bv2A6 ILE 58 HA -0.00 0.25 0.75 -0.75 4.18 4.42 1bv2A6 ILE 58 HB -0.00 -0.09 0.10 -0.04 1.89 1.86 1bv2A6 ILE 58 HG12 -0.00 0.09 -0.11 -0.04 1.49 1.43 1bv2A6 ILE 58 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 1bv2A6 ILE 58 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1bv2A6 ILE 58 HD13 0.00 -0.02 -0.24 -0.04 0.88 0.58 1bv2A6 LYS 59 H -0.00 0.28 -0.70 -0.55 8.42 7.44 1bv2A6 LYS 59 HA -0.01 -0.04 0.25 -0.75 4.32 3.77 1bv2A6 LYS 59 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 1bv2A6 LYS 59 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1bv2A6 LYS 59 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1bv2A6 LYS 59 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 1bv2A6 LYS 59 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1bv2A6 LYS 59 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1bv2A6 LYS 59 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1bv2A6 LYS 59 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1bv2A6 GLY 60 H -0.01 -0.11 0.04 -0.55 8.43 7.80 1bv2A6 GLY 60 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1bv2A6 GLY 60 HA3 -0.01 0.16 0.93 -0.51 4.01 4.58 1bv2A6 LEU 61 H -0.01 -0.15 0.18 -0.55 8.37 7.84 1bv2A6 LEU 61 HA -0.02 0.20 0.69 -0.75 4.35 4.47 1bv2A6 LEU 61 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1bv2A6 LEU 61 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1bv2A6 LEU 61 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 1bv2A6 LEU 61 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1bv2A6 LEU 61 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1bv2A6 ASN 62 H -0.05 0.55 0.30 -0.55 8.53 8.78 1bv2A6 ASN 62 HA -0.04 0.11 0.76 -0.75 4.76 4.83 1bv2A6 ASN 62 HB2 -0.10 0.49 0.02 -0.04 2.88 3.25 1bv2A6 ASN 62 HB3 -0.12 -0.28 0.27 -0.04 2.79 2.62 1bv2A6 ASN 62 HD21 -0.09 0.32 0.10 -0.04 7.03 7.32 1bv2A6 ASN 62 HD22 -0.06 -0.04 0.04 -0.04 7.74 7.63 1bv2A6 ALA 63 H -0.02 0.35 0.25 -0.55 8.40 8.43 1bv2A6 ALA 63 HA -0.01 0.07 0.35 -0.75 4.34 4.00 1bv2A6 ALA 63 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1bv2A6 GLY 64 H -0.03 -0.01 -0.46 -0.55 8.43 7.39 1bv2A6 GLY 64 HA2 -0.00 0.23 0.79 -0.51 4.01 4.52 1bv2A6 GLY 64 HA3 -0.01 0.04 0.23 -0.51 4.01 3.75 1bv2A6 ASN 65 H -0.07 0.03 -0.06 -0.55 8.53 7.89 1bv2A6 ASN 65 HA -0.06 0.21 0.77 -0.75 4.76 4.93 1bv2A6 ASN 65 HB2 -0.14 -0.05 -0.03 -0.04 2.88 2.62 1bv2A6 ASN 65 HB3 -0.27 0.14 -0.02 -0.04 2.79 2.60 1bv2A6 ASN 65 HD21 -0.76 0.38 0.03 -0.04 7.03 6.64 1bv2A6 ASN 65 HD22 -1.16 -0.04 0.02 -0.04 7.74 6.52 1bv2A6 ALA 66 H -0.07 0.52 0.20 -0.55 8.40 8.51 1bv2A6 ALA 66 HA -0.02 0.04 0.71 -0.75 4.34 4.32 1bv2A6 ALA 66 HB3 -0.02 0.07 0.16 -0.04 1.41 1.57 1bv2A6 ALA 67 H 0.00 0.20 -0.11 -0.55 8.40 7.95 1bv2A6 ALA 67 HA 0.04 0.15 0.33 -0.75 4.34 4.10 1bv2A6 ALA 67 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1bv2A6 SER 68 H 0.09 0.10 -1.49 -0.55 8.46 6.62 1bv2A6 SER 68 HA 0.06 0.15 0.74 -0.75 4.49 4.69 1bv2A6 SER 68 HB2 0.11 -0.07 0.02 -0.04 3.95 3.98 1bv2A6 SER 68 HB3 0.07 0.15 -0.11 -0.04 3.93 4.00 1bv2A6 ILE 69 H 0.16 0.42 -0.11 -0.55 8.25 8.16 1bv2A6 ILE 69 HA 0.04 0.01 0.36 -0.75 4.18 3.84 1bv2A6 ILE 69 HB 0.10 0.15 0.12 -0.04 1.89 2.21 1bv2A6 ILE 69 HG12 0.39 0.12 0.11 -0.04 1.49 2.07 1bv2A6 ILE 69 HG13 0.16 -0.01 0.04 -0.04 1.21 1.37 1bv2A6 ILE 69 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.76 1bv2A6 ILE 69 HD13 0.03 -0.03 0.05 -0.04 0.88 0.89 1bv2A6 PRO 70 HA -0.01 -0.13 0.40 -0.51 4.44 4.19 1bv2A6 PRO 70 HB2 -0.00 0.09 -0.16 -0.04 2.28 2.17 1bv2A6 PRO 70 HB3 -0.00 0.07 -0.03 -0.04 2.02 2.02 1bv2A6 PRO 70 HG2 0.03 0.02 -0.11 -0.04 2.03 1.92 1bv2A6 PRO 70 HG3 0.02 0.12 -0.08 -0.04 2.03 2.05 1bv2A6 PRO 70 HD2 0.06 0.08 -0.34 -0.04 3.68 3.43 1bv2A6 PRO 70 HD3 0.04 0.11 -0.03 -0.04 3.65 3.73 1bv2A6 SER 71 H 0.02 0.12 -0.34 -0.55 8.46 7.71 1bv2A6 SER 71 HA 0.00 -0.00 0.28 -0.75 4.49 4.01 1bv2A6 SER 71 HB2 0.04 0.13 0.11 -0.04 3.95 4.19 1bv2A6 SER 71 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 1bv2A6 LYS 72 H 0.00 0.52 -0.27 -0.55 8.42 8.12 1bv2A6 LYS 72 HA -0.03 0.08 0.55 -0.75 4.32 4.17 1bv2A6 LYS 72 HB2 -0.16 -0.00 0.10 -0.04 1.87 1.77 1bv2A6 LYS 72 HB3 -0.18 -0.04 -0.01 -0.04 1.79 1.52 1bv2A6 LYS 72 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 1bv2A6 LYS 72 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1bv2A6 LYS 72 HD2 0.05 -0.07 -0.18 -0.04 1.69 1.45 1bv2A6 LYS 72 HD3 0.17 0.02 -0.14 -0.04 1.68 1.69 1bv2A6 LYS 72 HE2 0.15 0.02 -0.02 -0.04 2.99 3.11 1bv2A6 LYS 72 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1bv2A6 CYS 73 H -0.07 0.53 0.09 -0.55 8.50 8.51 1bv2A6 CYS 73 HA -0.06 0.08 0.56 -0.75 4.58 4.41 1bv2A6 CYS 73 HB2 -0.05 -0.02 0.14 -0.04 2.97 3.00 1bv2A6 CYS 73 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1bv2A6 GLY 74 H -0.03 0.01 0.13 -0.55 8.43 7.99 1bv2A6 GLY 74 HA2 -0.02 0.12 0.24 -0.51 4.01 3.84 1bv2A6 GLY 74 HA3 -0.02 0.16 0.73 -0.51 4.01 4.37 1bv2A6 VAL 75 H -0.02 0.07 0.02 -0.55 8.24 7.76 1bv2A6 VAL 75 HA -0.02 0.23 0.78 -0.75 4.13 4.37 1bv2A6 VAL 75 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 1bv2A6 VAL 75 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1bv2A6 VAL 75 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.75 1bv2A6 SER 76 H -0.03 0.28 -0.41 -0.55 8.46 7.76 1bv2A6 SER 76 HA -0.03 -0.03 0.22 -0.75 4.49 3.90 1bv2A6 SER 76 HB2 -0.03 0.02 -0.02 -0.04 3.95 3.88 1bv2A6 SER 76 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1bv2A6 VAL 77 H -0.07 0.04 0.18 -0.55 8.24 7.85 1bv2A6 VAL 77 HA -0.18 0.20 0.91 -0.75 4.13 4.31 1bv2A6 VAL 77 HB -0.46 -0.05 0.08 -0.04 2.12 1.65 1bv2A6 VAL 77 HG13 -0.12 0.04 -0.06 -0.04 0.97 0.79 1bv2A6 VAL 77 HG23 -0.06 -0.00 0.08 -0.04 0.95 0.93 1bv2A6 PRO 78 HA -0.09 0.08 0.38 -0.51 4.44 4.30 1bv2A6 PRO 78 HB2 -0.04 -0.06 -0.02 -0.04 2.28 2.13 1bv2A6 PRO 78 HB3 -0.09 0.09 0.12 -0.04 2.02 2.10 1bv2A6 PRO 78 HG2 -1.09 -0.07 0.10 -0.04 2.03 0.93 1bv2A6 PRO 78 HG3 -0.22 0.09 0.06 -0.04 2.03 1.92 1bv2A6 PRO 78 HD2 -0.49 0.12 0.25 -0.04 3.68 3.52 1bv2A6 PRO 78 HD3 -0.20 0.20 0.18 -0.04 3.65 3.79 1bv2A6 TYR 79 H -0.75 0.13 -0.13 -0.55 8.29 6.99 1bv2A6 TYR 79 HA 0.00 0.16 0.71 -0.75 4.56 4.69 1bv2A6 TYR 79 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.97 1bv2A6 TYR 79 HB3 0.00 -0.02 -0.08 -0.04 2.98 2.84 1bv2A6 TYR 79 HD2 0.00 -0.04 -0.21 -0.04 7.15 6.87 1bv2A6 TYR 79 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 1bv2A6 THR 80 H 0.14 0.12 -0.08 -0.55 8.28 7.91 1bv2A6 THR 80 HA 0.13 0.08 0.57 -0.75 4.39 4.42 1bv2A6 THR 80 HB 0.03 0.13 -0.21 -0.04 4.32 4.22 1bv2A6 THR 80 HG23 0.03 0.01 -0.08 -0.04 1.22 1.15 1bv2A6 ILE 81 H 0.11 0.13 -0.04 -0.55 8.25 7.90 1bv2A6 ILE 81 HA 0.04 0.04 0.22 -0.75 4.18 3.72 1bv2A6 ILE 81 HB 0.05 0.09 -0.20 -0.04 1.89 1.78 1bv2A6 ILE 81 HG12 0.05 0.03 -0.01 -0.04 1.49 1.51 1bv2A6 ILE 81 HG13 0.07 -0.08 -0.05 -0.04 1.21 1.11 1bv2A6 ILE 81 HG23 0.03 0.00 -0.04 -0.04 0.93 0.88 1bv2A6 ILE 81 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 1bv2A6 SER 82 H 0.04 0.02 -0.21 -0.55 8.46 7.76 1bv2A6 SER 82 HA 0.02 0.22 0.89 -0.75 4.49 4.87 1bv2A6 SER 82 HB2 0.04 0.19 -0.14 -0.04 3.95 4.00 1bv2A6 SER 82 HB3 0.04 -0.08 -0.14 -0.04 3.93 3.71 1bv2A6 ALA 83 H 0.01 0.15 0.18 -0.55 8.40 8.19 1bv2A6 ALA 83 HA 0.00 0.34 0.79 -0.75 4.34 4.72 1bv2A6 ALA 83 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1bv2A6 SER 84 H 0.01 -0.05 -0.09 -0.55 8.46 7.78 1bv2A6 SER 84 HA 0.01 0.26 0.80 -0.75 4.49 4.80 1bv2A6 SER 84 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1bv2A6 SER 84 HB3 0.01 0.03 -0.02 -0.04 3.93 3.90 1bv2A6 ILE 85 H 0.01 0.23 -0.28 -0.55 8.25 7.66 1bv2A6 ILE 85 HA 0.03 0.19 0.79 -0.75 4.18 4.44 1bv2A6 ILE 85 HB 0.05 -0.06 -0.15 -0.04 1.89 1.68 1bv2A6 ILE 85 HG12 0.15 -0.12 -0.02 -0.04 1.49 1.45 1bv2A6 ILE 85 HG13 0.08 0.00 -0.12 -0.04 1.21 1.13 1bv2A6 ILE 85 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 1bv2A6 ILE 85 HD13 0.07 0.04 0.06 -0.04 0.88 1.00 1bv2A6 ASP 86 H 0.04 0.05 0.02 -0.55 8.40 7.96 1bv2A6 ASP 86 HA 0.01 0.26 0.89 -0.75 4.63 5.04 1bv2A6 ASP 86 HB2 0.01 0.08 -0.17 -0.04 2.71 2.59 1bv2A6 ASP 86 HB3 0.02 -0.12 0.11 -0.04 2.70 2.66 1bv2A6 CYS 87 H 0.04 0.06 0.09 -0.55 8.50 8.13 1bv2A6 CYS 87 HA 0.05 0.01 0.23 -0.75 4.58 4.12 1bv2A6 CYS 87 HB2 0.02 0.36 0.17 -0.04 2.97 3.49 1bv2A6 CYS 87 HB3 0.05 -0.14 0.10 -0.04 2.97 2.94 1bv2A6 SER 88 H 0.03 0.05 -0.05 -0.55 8.46 7.95 1bv2A6 SER 88 HA 0.01 0.08 0.36 -0.75 4.49 4.19 1bv2A6 SER 88 HB2 0.01 0.18 0.33 -0.04 3.95 4.42 1bv2A6 SER 88 HB3 0.01 -0.09 -0.16 -0.04 3.93 3.65 1bv2A6 ARG 89 H 0.02 0.25 -0.23 -0.55 8.46 7.94 1bv2A6 ARG 89 HA 0.01 0.14 0.72 -0.75 4.34 4.46 1bv2A6 ARG 89 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1bv2A6 ARG 89 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 1bv2A6 ARG 89 HG2 0.01 -0.08 -0.07 -0.04 1.67 1.50 1bv2A6 ARG 89 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1bv2A6 ARG 89 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1bv2A6 ARG 89 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1bv2A6 VAL 90 H 0.03 0.19 -0.40 -0.55 8.24 7.50 1bv2A6 VAL 90 HA 0.03 0.20 0.60 -0.75 4.13 4.21 1bv2A6 VAL 90 HB 0.07 -0.30 0.04 -0.04 2.12 1.88 1bv2A6 VAL 90 HG13 0.06 0.05 -0.13 -0.04 0.97 0.91 1bv2A6 VAL 90 HG23 0.12 0.05 -0.07 -0.04 0.95 1.02 1bv2A6 SER 91 H 0.02 -0.03 -0.07 -0.55 8.46 7.84 1bv2A6 SER 91 HA 0.02 -0.00 0.16 -0.75 4.49 3.91 1bv2A6 SER 91 HB2 0.01 0.08 -0.09 -0.04 3.95 3.90 1bv2A6 SER 91 HB3 0.01 0.04 0.06 -0.04 3.93 4.00