============================================================================= 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 2.167 12.233 -3.894 -99.200 -91.000 TYR 79 0.840 -3.822 -4.643 -2.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bv2A3 ILE 1 HA -0.00 -0.06 0.20 -0.75 4.18 3.56 1bv2A3 ILE 1 HB 0.01 0.14 -0.05 -0.04 1.89 1.94 1bv2A3 ILE 1 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.36 1bv2A3 ILE 1 HG13 0.00 -0.05 0.02 -0.04 1.21 1.14 1bv2A3 ILE 1 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1bv2A3 ILE 1 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1bv2A3 THR 2 H -0.00 0.11 0.11 -0.55 8.28 7.95 1bv2A3 THR 2 HA -0.01 0.25 0.82 -0.75 4.39 4.70 1bv2A3 THR 2 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 1bv2A3 THR 2 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.11 1bv2A3 CYS 3 H -0.02 0.22 0.14 -0.55 8.50 8.29 1bv2A3 CYS 3 HA -0.03 0.12 0.43 -0.75 4.58 4.34 1bv2A3 CYS 3 HB2 -0.02 -0.04 0.15 -0.04 2.97 3.02 1bv2A3 CYS 3 HB3 -0.02 0.09 0.04 -0.04 2.97 3.03 1bv2A3 GLY 4 H -0.01 0.11 -0.04 -0.55 8.43 7.95 1bv2A3 GLY 4 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 1bv2A3 GLY 4 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 1bv2A3 GLN 5 H -0.00 0.03 -0.45 -0.55 8.47 7.50 1bv2A3 GLN 5 HA 0.00 0.05 0.37 -0.75 4.36 4.03 1bv2A3 GLN 5 HB2 -0.00 0.11 0.14 -0.04 2.15 2.36 1bv2A3 GLN 5 HB3 0.00 0.06 -0.00 -0.04 2.02 2.04 1bv2A3 GLN 5 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1bv2A3 GLN 5 HG3 -0.00 -0.09 0.02 -0.04 2.39 2.28 1bv2A3 GLN 5 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1bv2A3 GLN 5 HE22 0.00 0.07 0.02 -0.04 7.69 7.74 1bv2A3 VAL 6 H -0.01 0.38 -0.05 -0.55 8.24 8.02 1bv2A3 VAL 6 HA 0.01 0.00 0.39 -0.75 4.13 3.77 1bv2A3 VAL 6 HB -0.02 0.08 0.19 -0.04 2.12 2.33 1bv2A3 VAL 6 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1bv2A3 VAL 6 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1bv2A3 ASN 7 H -0.01 0.67 -0.12 -0.55 8.53 8.53 1bv2A3 ASN 7 HA 0.00 -0.01 0.30 -0.75 4.76 4.30 1bv2A3 ASN 7 HB2 -0.00 0.09 0.09 -0.04 2.88 3.02 1bv2A3 ASN 7 HB3 0.00 -0.00 -0.04 -0.04 2.79 2.71 1bv2A3 ASN 7 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 1bv2A3 ASN 7 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.66 1bv2A3 SER 8 H 0.00 0.57 -0.16 -0.55 8.46 8.33 1bv2A3 SER 8 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 1bv2A3 SER 8 HB2 0.00 0.10 0.20 -0.04 3.95 4.21 1bv2A3 SER 8 HB3 0.00 -0.07 0.05 -0.04 3.93 3.88 1bv2A3 ALA 9 H 0.01 0.73 0.03 -0.55 8.40 8.61 1bv2A3 ALA 9 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1bv2A3 ALA 9 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1bv2A3 VAL 10 H 0.01 0.70 -0.14 -0.55 8.24 8.27 1bv2A3 VAL 10 HA 0.02 0.00 0.46 -0.75 4.13 3.86 1bv2A3 VAL 10 HB 0.03 -0.14 0.07 -0.04 2.12 2.04 1bv2A3 VAL 10 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1bv2A3 VAL 10 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 1bv2A3 GLY 11 H 0.01 0.50 -0.41 -0.55 8.43 7.99 1bv2A3 GLY 11 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1bv2A3 GLY 11 HA3 0.01 0.13 0.34 -0.51 4.01 3.98 1bv2A3 PRO 12 HA 0.01 0.02 0.33 -0.51 4.44 4.30 1bv2A3 PRO 12 HB2 0.00 0.10 -0.16 -0.04 2.28 2.18 1bv2A3 PRO 12 HB3 0.00 -0.18 -0.24 -0.04 2.02 1.56 1bv2A3 PRO 12 HG2 0.01 0.10 0.03 -0.04 2.03 2.13 1bv2A3 PRO 12 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1bv2A3 PRO 12 HD2 0.01 0.36 -0.19 -0.04 3.68 3.81 1bv2A3 PRO 12 HD3 0.01 0.16 0.08 -0.04 3.65 3.86 1bv2A3 CYS 13 H 0.02 0.69 -0.31 -0.55 8.50 8.36 1bv2A3 CYS 13 HA 0.03 -0.00 0.81 -0.75 4.58 4.67 1bv2A3 CYS 13 HB2 0.03 0.24 0.19 -0.04 2.97 3.40 1bv2A3 CYS 13 HB3 0.05 -0.03 0.03 -0.04 2.97 2.98 1bv2A3 LEU 14 H 0.04 0.56 0.11 -0.55 8.37 8.53 1bv2A3 LEU 14 HA 0.05 -0.01 0.31 -0.75 4.35 3.95 1bv2A3 LEU 14 HB2 0.03 0.01 -0.03 -0.04 1.64 1.60 1bv2A3 LEU 14 HB3 0.03 0.15 0.17 -0.04 1.64 1.95 1bv2A3 LEU 14 HG 0.02 0.00 -0.27 -0.04 1.64 1.35 1bv2A3 LEU 14 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1bv2A3 LEU 14 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1bv2A3 THR 15 H 0.05 0.34 -0.35 -0.55 8.28 7.78 1bv2A3 THR 15 HA 0.03 0.06 0.34 -0.75 4.39 4.07 1bv2A3 THR 15 HB 0.05 -0.08 0.05 -0.04 4.32 4.29 1bv2A3 THR 15 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 1bv2A3 TYR 16 H 0.16 0.20 -0.15 -0.55 8.29 7.95 1bv2A3 TYR 16 HA 0.00 0.10 0.12 -0.75 4.56 4.03 1bv2A3 TYR 16 HB2 0.00 0.03 -0.13 -0.04 3.06 2.92 1bv2A3 TYR 16 HB3 0.00 0.09 0.14 -0.04 2.98 3.17 1bv2A3 TYR 16 HD2 0.00 0.02 -0.37 -0.04 7.15 6.77 1bv2A3 TYR 16 HE2 0.00 0.04 -0.07 -0.04 6.85 6.78 1bv2A3 ALA 17 H 0.18 0.59 -0.15 -0.55 8.40 8.48 1bv2A3 ALA 17 HA 0.02 -0.08 0.08 -0.75 4.34 3.60 1bv2A3 ALA 17 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1bv2A3 ARG 18 H 0.01 0.42 -0.61 -0.55 8.46 7.72 1bv2A3 ARG 18 HA -0.02 -0.05 0.70 -0.75 4.34 4.22 1bv2A3 ARG 18 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1bv2A3 ARG 18 HB3 -0.01 0.01 0.15 -0.04 1.80 1.92 1bv2A3 ARG 18 HG2 -0.00 -0.12 -0.06 -0.04 1.67 1.44 1bv2A3 ARG 18 HG3 -0.01 0.14 -0.05 -0.04 1.67 1.71 1bv2A3 ARG 18 HD2 -0.00 -0.05 -0.17 -0.04 3.22 2.96 1bv2A3 ARG 18 HD3 0.00 -0.13 -0.10 -0.04 3.22 2.95 1bv2A3 GLY 19 H -0.05 0.44 0.15 -0.55 8.43 8.43 1bv2A3 GLY 19 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 1bv2A3 GLY 19 HA3 -0.06 0.08 0.72 -0.51 4.01 4.23 1bv2A3 GLY 20 H -0.05 0.23 0.24 -0.55 8.43 8.30 1bv2A3 GLY 20 HA2 -0.00 0.14 0.72 -0.51 4.01 4.37 1bv2A3 GLY 20 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 1bv2A3 ALA 21 H 0.04 0.06 0.09 -0.55 8.40 8.04 1bv2A3 ALA 21 HA 0.09 0.21 0.66 -0.75 4.34 4.55 1bv2A3 ALA 21 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1bv2A3 GLY 22 H 0.12 0.20 0.19 -0.55 8.43 8.39 1bv2A3 GLY 22 HA2 0.00 -0.02 0.14 -0.51 4.01 3.63 1bv2A3 GLY 22 HA3 0.04 0.11 0.82 -0.51 4.01 4.48 1bv2A3 PRO 23 HA -0.16 0.08 0.48 -0.51 4.44 4.33 1bv2A3 PRO 23 HB2 -0.22 0.06 -0.02 -0.04 2.28 2.06 1bv2A3 PRO 23 HB3 -0.28 -0.01 0.14 -0.04 2.02 1.84 1bv2A3 PRO 23 HG2 -0.49 0.08 0.04 -0.04 2.03 1.61 1bv2A3 PRO 23 HG3 -1.64 0.03 -0.02 -0.04 2.03 0.37 1bv2A3 PRO 23 HD2 -0.28 0.07 0.23 -0.04 3.68 3.66 1bv2A3 PRO 23 HD3 -0.66 0.23 0.49 -0.04 3.65 3.66 1bv2A3 SER 24 H -0.06 0.11 0.24 -0.55 8.46 8.20 1bv2A3 SER 24 HA -0.04 0.35 0.87 -0.75 4.49 4.91 1bv2A3 SER 24 HB2 -0.01 0.15 0.00 -0.04 3.95 4.05 1bv2A3 SER 24 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.99 1bv2A3 ALA 25 H -0.02 0.27 0.19 -0.55 8.40 8.29 1bv2A3 ALA 25 HA -0.02 0.14 0.41 -0.75 4.34 4.11 1bv2A3 ALA 25 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1bv2A3 ALA 26 H -0.01 0.01 -0.33 -0.55 8.40 7.52 1bv2A3 ALA 26 HA -0.01 0.13 0.40 -0.75 4.34 4.11 1bv2A3 ALA 26 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1bv2A3 CYS 27 H -0.02 -0.02 -0.19 -0.55 8.50 7.72 1bv2A3 CYS 27 HA -0.01 0.01 0.16 -0.75 4.58 3.98 1bv2A3 CYS 27 HB2 -0.03 0.20 0.05 -0.04 2.97 3.15 1bv2A3 CYS 27 HB3 -0.06 0.03 0.23 -0.04 2.97 3.13 1bv2A3 CYS 28 H -0.03 0.56 -0.12 -0.55 8.50 8.36 1bv2A3 CYS 28 HA -0.02 -0.00 0.33 -0.75 4.58 4.13 1bv2A3 CYS 28 HB2 -0.02 0.07 0.15 -0.04 2.97 3.12 1bv2A3 CYS 28 HB3 -0.02 0.03 -0.04 -0.04 2.97 2.90 1bv2A3 SER 29 H -0.01 0.66 -0.14 -0.55 8.46 8.42 1bv2A3 SER 29 HA -0.00 -0.03 0.35 -0.75 4.49 4.05 1bv2A3 SER 29 HB2 -0.01 0.03 0.15 -0.04 3.95 4.09 1bv2A3 SER 29 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 1bv2A3 GLY 30 H -0.00 0.56 -0.27 -0.55 8.43 8.17 1bv2A3 GLY 30 HA2 0.01 -0.03 0.48 -0.51 4.01 3.95 1bv2A3 GLY 30 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 1bv2A3 VAL 31 H 0.00 0.65 0.05 -0.55 8.24 8.39 1bv2A3 VAL 31 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1bv2A3 VAL 31 HB -0.00 0.09 0.14 -0.04 2.12 2.30 1bv2A3 VAL 31 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1bv2A3 VAL 31 HG23 0.01 0.03 -0.00 -0.04 0.95 0.94 1bv2A3 ARG 32 H 0.00 0.78 -0.17 -0.55 8.46 8.52 1bv2A3 ARG 32 HA 0.00 -0.02 0.34 -0.75 4.34 3.92 1bv2A3 ARG 32 HB2 -0.00 0.17 0.16 -0.04 1.90 2.19 1bv2A3 ARG 32 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.68 1bv2A3 ARG 32 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 1bv2A3 ARG 32 HG3 -0.01 0.11 -0.11 -0.04 1.67 1.63 1bv2A3 ARG 32 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 1bv2A3 ARG 32 HD3 -0.01 -0.05 -0.18 -0.04 3.22 2.94 1bv2A3 SER 33 H 0.01 0.73 -0.11 -0.55 8.46 8.55 1bv2A3 SER 33 HA 0.01 -0.06 0.38 -0.75 4.49 4.07 1bv2A3 SER 33 HB2 0.01 0.04 0.18 -0.04 3.95 4.13 1bv2A3 SER 33 HB3 0.01 0.14 0.22 -0.04 3.93 4.26 1bv2A3 LEU 34 H 0.02 0.61 -0.17 -0.55 8.37 8.29 1bv2A3 LEU 34 HA 0.03 -0.10 0.37 -0.75 4.35 3.90 1bv2A3 LEU 34 HB2 0.05 0.25 0.22 -0.04 1.64 2.11 1bv2A3 LEU 34 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.58 1bv2A3 LEU 34 HG 0.03 -0.10 0.03 -0.04 1.64 1.56 1bv2A3 LEU 34 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1bv2A3 LEU 34 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1bv2A3 LYS 35 H 0.03 0.62 -0.02 -0.55 8.42 8.49 1bv2A3 LYS 35 HA 0.03 -0.08 0.35 -0.75 4.32 3.86 1bv2A3 LYS 35 HB2 0.01 0.13 0.15 -0.04 1.87 2.12 1bv2A3 LYS 35 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1bv2A3 LYS 35 HG2 0.01 0.18 -0.02 -0.04 1.46 1.59 1bv2A3 LYS 35 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.30 1bv2A3 LYS 35 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 1bv2A3 LYS 35 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.57 1bv2A3 LYS 35 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 1bv2A3 LYS 35 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.84 1bv2A3 ALA 36 H 0.01 0.59 -0.26 -0.55 8.40 8.19 1bv2A3 ALA 36 HA 0.01 0.03 0.55 -0.75 4.34 4.17 1bv2A3 ALA 36 HB3 0.01 -0.03 0.07 -0.04 1.41 1.41 1bv2A3 ALA 37 H 0.02 0.73 0.13 -0.55 8.40 8.72 1bv2A3 ALA 37 HA 0.01 -0.07 0.39 -0.75 4.34 3.92 1bv2A3 ALA 37 HB3 0.01 -0.03 0.10 -0.04 1.41 1.46 1bv2A3 ALA 38 H 0.03 0.66 -0.19 -0.55 8.40 8.35 1bv2A3 ALA 38 HA 0.02 -0.06 0.66 -0.75 4.34 4.21 1bv2A3 ALA 38 HB3 0.05 -0.02 -0.10 -0.04 1.41 1.30 1bv2A3 SER 39 H 0.02 -0.10 0.21 -0.55 8.46 8.05 1bv2A3 SER 39 HA 0.01 0.32 0.92 -0.75 4.49 4.99 1bv2A3 SER 39 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1bv2A3 SER 39 HB3 0.01 0.17 -0.02 -0.04 3.93 4.05 1bv2A3 THR 40 H 0.02 -0.02 0.24 -0.55 8.28 7.97 1bv2A3 THR 40 HA 0.01 0.32 0.91 -0.75 4.39 4.88 1bv2A3 THR 40 HB 0.01 -0.07 0.17 -0.04 4.32 4.39 1bv2A3 THR 40 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1bv2A3 THR 41 H 0.02 0.22 0.18 -0.55 8.28 8.14 1bv2A3 THR 41 HA 0.03 0.13 0.38 -0.75 4.39 4.18 1bv2A3 THR 41 HB 0.02 0.11 0.11 -0.04 4.32 4.52 1bv2A3 THR 41 HG23 0.01 0.01 0.13 -0.04 1.22 1.34 1bv2A3 ALA 42 H 0.01 0.04 -0.29 -0.55 8.40 7.62 1bv2A3 ALA 42 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1bv2A3 ALA 42 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1bv2A3 ASP 43 H 0.02 0.04 -0.04 -0.55 8.40 7.87 1bv2A3 ASP 43 HA 0.01 0.12 0.42 -0.75 4.63 4.43 1bv2A3 ASP 43 HB2 0.03 0.01 0.20 -0.04 2.71 2.91 1bv2A3 ASP 43 HB3 0.02 0.11 0.10 -0.04 2.70 2.88 1bv2A3 ARG 44 H 0.05 0.54 -0.18 -0.55 8.46 8.30 1bv2A3 ARG 44 HA 0.18 0.02 0.27 -0.75 4.34 4.06 1bv2A3 ARG 44 HB2 0.08 0.03 -0.10 -0.04 1.90 1.86 1bv2A3 ARG 44 HB3 0.08 0.13 0.11 -0.04 1.80 2.08 1bv2A3 ARG 44 HG2 0.26 -0.03 -0.22 -0.04 1.67 1.64 1bv2A3 ARG 44 HG3 0.21 -0.01 -0.03 -0.04 1.67 1.79 1bv2A3 ARG 44 HD2 0.05 0.05 -0.21 -0.04 3.22 3.07 1bv2A3 ARG 44 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 1bv2A3 ARG 45 H 0.05 0.71 -0.07 -0.55 8.46 8.60 1bv2A3 ARG 45 HA 0.03 -0.07 0.42 -0.75 4.34 3.96 1bv2A3 ARG 45 HB2 0.01 0.14 0.22 -0.04 1.90 2.23 1bv2A3 ARG 45 HB3 0.00 -0.08 0.01 -0.04 1.80 1.69 1bv2A3 ARG 45 HG2 0.04 -0.16 0.08 -0.04 1.67 1.58 1bv2A3 ARG 45 HG3 0.04 0.25 0.16 -0.04 1.67 2.08 1bv2A3 ARG 45 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1bv2A3 ARG 45 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1bv2A3 THR 46 H -0.01 0.68 -0.07 -0.55 8.28 8.32 1bv2A3 THR 46 HA -0.04 -0.06 0.36 -0.75 4.39 3.89 1bv2A3 THR 46 HB -0.02 0.13 0.18 -0.04 4.32 4.57 1bv2A3 THR 46 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.12 1bv2A3 ALA 47 H -0.07 0.74 -0.15 -0.55 8.40 8.37 1bv2A3 ALA 47 HA -0.14 -0.08 0.30 -0.75 4.34 3.66 1bv2A3 ALA 47 HB3 -0.15 0.04 0.05 -0.04 1.41 1.31 1bv2A3 CYS 48 H -0.56 0.71 -0.04 -0.55 8.50 8.06 1bv2A3 CYS 48 HA -0.96 -0.08 0.29 -0.75 4.58 3.07 1bv2A3 CYS 48 HB2 -0.06 0.02 0.06 -0.04 2.97 2.96 1bv2A3 CYS 48 HB3 -0.10 0.13 0.19 -0.04 2.97 3.15 1bv2A3 ASN 49 H -0.14 0.67 -0.13 -0.55 8.53 8.39 1bv2A3 ASN 49 HA -0.06 0.01 0.42 -0.75 4.76 4.38 1bv2A3 ASN 49 HB2 -0.06 0.12 0.14 -0.04 2.88 3.04 1bv2A3 ASN 49 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 1bv2A3 ASN 49 HD21 -0.05 0.64 0.08 -0.04 7.03 7.66 1bv2A3 ASN 49 HD22 -0.02 -0.14 -0.01 -0.04 7.74 7.53 1bv2A3 CYS 50 H -0.10 0.77 0.03 -0.55 8.50 8.65 1bv2A3 CYS 50 HA -0.05 -0.07 0.38 -0.75 4.58 4.09 1bv2A3 CYS 50 HB2 -0.11 0.21 0.23 -0.04 2.97 3.26 1bv2A3 CYS 50 HB3 -0.06 -0.11 0.01 -0.04 2.97 2.77 1bv2A3 LEU 51 H -0.15 0.79 -0.23 -0.55 8.37 8.25 1bv2A3 LEU 51 HA -0.04 -0.05 0.38 -0.75 4.35 3.89 1bv2A3 LEU 51 HB2 -0.14 0.22 0.11 -0.04 1.64 1.79 1bv2A3 LEU 51 HB3 -0.02 -0.15 -0.03 -0.04 1.64 1.41 1bv2A3 LEU 51 HG -0.14 0.10 -0.03 -0.04 1.64 1.53 1bv2A3 LEU 51 HD13 -0.10 -0.05 -0.18 -0.04 0.93 0.55 1bv2A3 LEU 51 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1bv2A3 LYS 52 H -0.07 0.60 0.02 -0.55 8.42 8.42 1bv2A3 LYS 52 HA -0.01 0.09 0.39 -0.75 4.32 4.05 1bv2A3 LYS 52 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 1bv2A3 LYS 52 HB3 -0.03 0.03 0.21 -0.04 1.79 1.97 1bv2A3 LYS 52 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.17 1bv2A3 LYS 52 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1bv2A3 LYS 52 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 1bv2A3 LYS 52 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1bv2A3 LYS 52 HE2 0.00 0.18 0.11 -0.04 2.99 3.24 1bv2A3 LYS 52 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.96 1bv2A3 ASN 53 H -0.03 0.65 -0.23 -0.55 8.53 8.37 1bv2A3 ASN 53 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 1bv2A3 ASN 53 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.84 1bv2A3 ASN 53 HB3 -0.02 0.14 0.19 -0.04 2.79 3.05 1bv2A3 ASN 53 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1bv2A3 ASN 53 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 1bv2A3 ALA 54 H -0.02 0.65 0.05 -0.55 8.40 8.53 1bv2A3 ALA 54 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 1bv2A3 ALA 54 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1bv2A3 ALA 55 H -0.01 0.75 -0.19 -0.55 8.40 8.41 1bv2A3 ALA 55 HA 0.00 -0.06 0.16 -0.75 4.34 3.69 1bv2A3 ALA 55 HB3 0.01 -0.02 -0.22 -0.04 1.41 1.13 1bv2A3 ARG 56 H -0.00 0.40 -0.80 -0.55 8.46 7.50 1bv2A3 ARG 56 HA -0.00 0.11 0.90 -0.75 4.34 4.59 1bv2A3 ARG 56 HB2 -0.00 0.19 0.09 -0.04 1.90 2.14 1bv2A3 ARG 56 HB3 -0.00 -0.11 0.12 -0.04 1.80 1.77 1bv2A3 ARG 56 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.57 1bv2A3 ARG 56 HG3 -0.00 0.13 -0.30 -0.04 1.67 1.46 1bv2A3 ARG 56 HD2 -0.00 -0.10 0.01 -0.04 3.22 3.09 1bv2A3 ARG 56 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.14 1bv2A3 GLY 57 H -0.00 0.58 0.16 -0.55 8.43 8.62 1bv2A3 GLY 57 HA2 -0.00 0.13 0.84 -0.51 4.01 4.47 1bv2A3 GLY 57 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 1bv2A3 ILE 58 H -0.00 0.19 -0.26 -0.55 8.25 7.63 1bv2A3 ILE 58 HA 0.00 0.21 0.73 -0.75 4.18 4.37 1bv2A3 ILE 58 HB 0.00 -0.02 -0.03 -0.04 1.89 1.79 1bv2A3 ILE 58 HG12 0.00 0.05 -0.24 -0.04 1.49 1.26 1bv2A3 ILE 58 HG13 0.00 0.04 -0.26 -0.04 1.21 0.94 1bv2A3 ILE 58 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1bv2A3 ILE 58 HD13 0.01 -0.03 -0.26 -0.04 0.88 0.55 1bv2A3 LYS 59 H -0.00 0.11 -0.35 -0.55 8.42 7.62 1bv2A3 LYS 59 HA -0.00 -0.03 0.29 -0.75 4.32 3.83 1bv2A3 LYS 59 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 1bv2A3 LYS 59 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1bv2A3 LYS 59 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1bv2A3 LYS 59 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.42 1bv2A3 LYS 59 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1bv2A3 LYS 59 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1bv2A3 LYS 59 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1bv2A3 LYS 59 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1bv2A3 GLY 60 H -0.00 -0.08 0.08 -0.55 8.43 7.88 1bv2A3 GLY 60 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1bv2A3 GLY 60 HA3 -0.01 0.15 0.94 -0.51 4.01 4.58 1bv2A3 LEU 61 H -0.01 -0.15 0.16 -0.55 8.37 7.82 1bv2A3 LEU 61 HA -0.01 0.19 0.83 -0.75 4.35 4.61 1bv2A3 LEU 61 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.60 1bv2A3 LEU 61 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 1bv2A3 LEU 61 HG -0.00 0.07 0.21 -0.04 1.64 1.88 1bv2A3 LEU 61 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1bv2A3 LEU 61 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1bv2A3 ASN 62 H -0.02 0.61 0.45 -0.55 8.53 9.02 1bv2A3 ASN 62 HA -0.03 0.14 0.87 -0.75 4.76 4.99 1bv2A3 ASN 62 HB2 -0.08 0.35 -0.12 -0.04 2.88 2.99 1bv2A3 ASN 62 HB3 -0.07 -0.42 0.15 -0.04 2.79 2.40 1bv2A3 ASN 62 HD21 -0.10 0.20 -0.01 -0.04 7.03 7.07 1bv2A3 ASN 62 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.62 1bv2A3 ALA 63 H -0.02 0.20 0.23 -0.55 8.40 8.26 1bv2A3 ALA 63 HA -0.00 0.17 0.61 -0.75 4.34 4.36 1bv2A3 ALA 63 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 1bv2A3 GLY 64 H -0.02 0.03 0.05 -0.55 8.43 7.94 1bv2A3 GLY 64 HA2 0.00 0.26 0.74 -0.51 4.01 4.50 1bv2A3 GLY 64 HA3 -0.01 0.06 0.25 -0.51 4.01 3.81 1bv2A3 ASN 65 H -0.04 -0.05 -0.16 -0.55 8.53 7.73 1bv2A3 ASN 65 HA -0.04 0.23 0.73 -0.75 4.76 4.93 1bv2A3 ASN 65 HB2 -0.18 -0.06 -0.03 -0.04 2.88 2.57 1bv2A3 ASN 65 HB3 -0.25 0.19 -0.06 -0.04 2.79 2.62 1bv2A3 ASN 65 HD21 -0.79 0.55 -0.06 -0.04 7.03 6.69 1bv2A3 ASN 65 HD22 -1.87 -0.03 -0.10 -0.04 7.74 5.71 1bv2A3 ALA 66 H -0.02 0.12 -0.03 -0.55 8.40 7.92 1bv2A3 ALA 66 HA 0.08 -0.03 0.51 -0.75 4.34 4.15 1bv2A3 ALA 66 HB3 0.02 0.10 0.22 -0.04 1.41 1.71 1bv2A3 ALA 67 H 0.03 0.03 -0.55 -0.55 8.40 7.36 1bv2A3 ALA 67 HA 0.04 0.16 0.41 -0.75 4.34 4.20 1bv2A3 ALA 67 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1bv2A3 SER 68 H 0.12 0.31 -1.13 -0.55 8.46 7.22 1bv2A3 SER 68 HA 0.07 0.15 0.77 -0.75 4.49 4.73 1bv2A3 SER 68 HB2 0.10 0.22 0.00 -0.04 3.95 4.24 1bv2A3 SER 68 HB3 0.31 0.15 0.08 -0.04 3.93 4.43 1bv2A3 ILE 69 H 0.18 0.28 -0.04 -0.55 8.25 8.12 1bv2A3 ILE 69 HA -0.12 -0.00 0.32 -0.75 4.18 3.63 1bv2A3 ILE 69 HB 0.06 0.16 0.12 -0.04 1.89 2.19 1bv2A3 ILE 69 HG12 0.30 0.13 0.09 -0.04 1.49 1.96 1bv2A3 ILE 69 HG13 0.12 0.00 0.02 -0.04 1.21 1.31 1bv2A3 ILE 69 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1bv2A3 ILE 69 HD13 -0.05 -0.02 0.06 -0.04 0.88 0.83 1bv2A3 PRO 70 HA -0.01 -0.12 0.39 -0.51 4.44 4.19 1bv2A3 PRO 70 HB2 -0.01 0.07 -0.17 -0.04 2.28 2.14 1bv2A3 PRO 70 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.03 1bv2A3 PRO 70 HG2 0.02 0.03 -0.17 -0.04 2.03 1.87 1bv2A3 PRO 70 HG3 0.01 0.12 -0.08 -0.04 2.03 2.05 1bv2A3 PRO 70 HD2 0.05 0.09 -0.35 -0.04 3.68 3.43 1bv2A3 PRO 70 HD3 0.03 0.13 0.00 -0.04 3.65 3.77 1bv2A3 SER 71 H 0.01 0.16 -0.32 -0.55 8.46 7.77 1bv2A3 SER 71 HA -0.00 -0.01 0.27 -0.75 4.49 4.00 1bv2A3 SER 71 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 1bv2A3 SER 71 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 1bv2A3 LYS 72 H -0.01 0.54 -0.40 -0.55 8.42 8.00 1bv2A3 LYS 72 HA -0.02 0.06 0.51 -0.75 4.32 4.11 1bv2A3 LYS 72 HB2 -0.05 0.03 -0.03 -0.04 1.87 1.78 1bv2A3 LYS 72 HB3 -0.15 -0.02 0.07 -0.04 1.79 1.65 1bv2A3 LYS 72 HG2 -0.18 -0.02 0.02 -0.04 1.46 1.24 1bv2A3 LYS 72 HG3 -0.09 -0.01 -0.07 -0.04 1.46 1.25 1bv2A3 LYS 72 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1bv2A3 LYS 72 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1bv2A3 LYS 72 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1bv2A3 LYS 72 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1bv2A3 CYS 73 H -0.06 0.53 0.08 -0.55 8.50 8.50 1bv2A3 CYS 73 HA -0.04 0.09 0.62 -0.75 4.58 4.48 1bv2A3 CYS 73 HB2 -0.06 -0.06 0.04 -0.04 2.97 2.84 1bv2A3 CYS 73 HB3 -0.04 -0.11 0.10 -0.04 2.97 2.88 1bv2A3 GLY 74 H -0.03 0.01 0.17 -0.55 8.43 8.04 1bv2A3 GLY 74 HA2 -0.02 0.09 0.23 -0.51 4.01 3.80 1bv2A3 GLY 74 HA3 -0.02 0.16 0.74 -0.51 4.01 4.38 1bv2A3 VAL 75 H -0.02 0.09 0.02 -0.55 8.24 7.78 1bv2A3 VAL 75 HA -0.02 0.24 0.78 -0.75 4.13 4.38 1bv2A3 VAL 75 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1bv2A3 VAL 75 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1bv2A3 VAL 75 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.73 1bv2A3 SER 76 H -0.02 0.23 -0.46 -0.55 8.46 7.66 1bv2A3 SER 76 HA -0.03 -0.02 0.22 -0.75 4.49 3.89 1bv2A3 SER 76 HB2 -0.03 0.02 -0.03 -0.04 3.95 3.87 1bv2A3 SER 76 HB3 -0.02 0.02 0.01 -0.04 3.93 3.89 1bv2A3 VAL 77 H -0.06 0.06 0.18 -0.55 8.24 7.87 1bv2A3 VAL 77 HA -0.17 0.18 0.90 -0.75 4.13 4.29 1bv2A3 VAL 77 HB -0.36 -0.08 0.07 -0.04 2.12 1.71 1bv2A3 VAL 77 HG13 -0.08 0.04 -0.08 -0.04 0.97 0.81 1bv2A3 VAL 77 HG23 -0.04 0.02 0.09 -0.04 0.95 0.97 1bv2A3 PRO 78 HA -0.12 0.08 0.36 -0.51 4.44 4.25 1bv2A3 PRO 78 HB2 -0.10 0.02 -0.03 -0.04 2.28 2.13 1bv2A3 PRO 78 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1bv2A3 PRO 78 HG2 -1.53 -0.04 0.09 -0.04 2.03 0.51 1bv2A3 PRO 78 HG3 -0.31 0.03 0.04 -0.04 2.03 1.76 1bv2A3 PRO 78 HD2 -0.50 0.13 0.23 -0.04 3.68 3.50 1bv2A3 PRO 78 HD3 -0.23 0.17 0.16 -0.04 3.65 3.72 1bv2A3 TYR 79 H -0.88 0.10 -0.15 -0.55 8.29 6.81 1bv2A3 TYR 79 HA 0.01 0.18 0.76 -0.75 4.56 4.75 1bv2A3 TYR 79 HB2 0.01 -0.06 -0.09 -0.04 3.06 2.88 1bv2A3 TYR 79 HB3 0.00 0.06 -0.04 -0.04 2.98 2.96 1bv2A3 TYR 79 HD2 0.00 0.00 -0.14 -0.04 7.15 6.98 1bv2A3 TYR 79 HE2 0.00 0.02 -0.07 -0.04 6.85 6.75 1bv2A3 THR 80 H 0.12 0.11 -0.05 -0.55 8.28 7.91 1bv2A3 THR 80 HA 0.09 0.16 0.69 -0.75 4.39 4.58 1bv2A3 THR 80 HB 0.04 -0.00 -0.02 -0.04 4.32 4.30 1bv2A3 THR 80 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 1bv2A3 ILE 81 H 0.10 0.13 -0.08 -0.55 8.25 7.86 1bv2A3 ILE 81 HA 0.04 0.02 0.24 -0.75 4.18 3.73 1bv2A3 ILE 81 HB 0.05 0.12 -0.17 -0.04 1.89 1.85 1bv2A3 ILE 81 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.46 1bv2A3 ILE 81 HG13 0.05 -0.00 0.01 -0.04 1.21 1.22 1bv2A3 ILE 81 HG23 0.03 -0.00 0.05 -0.04 0.93 0.96 1bv2A3 ILE 81 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.81 1bv2A3 SER 82 H 0.05 -0.06 -0.39 -0.55 8.46 7.52 1bv2A3 SER 82 HA 0.02 0.24 0.88 -0.75 4.49 4.88 1bv2A3 SER 82 HB2 0.04 0.23 -0.15 -0.04 3.95 4.03 1bv2A3 SER 82 HB3 0.04 -0.08 -0.17 -0.04 3.93 3.68 1bv2A3 ALA 83 H 0.01 0.16 0.17 -0.55 8.40 8.20 1bv2A3 ALA 83 HA 0.01 0.27 0.71 -0.75 4.34 4.58 1bv2A3 ALA 83 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1bv2A3 SER 84 H 0.02 -0.02 -0.10 -0.55 8.46 7.81 1bv2A3 SER 84 HA 0.01 0.22 0.73 -0.75 4.49 4.70 1bv2A3 SER 84 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 1bv2A3 SER 84 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1bv2A3 ILE 85 H 0.02 0.29 -0.49 -0.55 8.25 7.51 1bv2A3 ILE 85 HA 0.04 0.17 0.85 -0.75 4.18 4.48 1bv2A3 ILE 85 HB 0.05 -0.09 -0.21 -0.04 1.89 1.60 1bv2A3 ILE 85 HG12 0.09 0.16 0.08 -0.04 1.49 1.77 1bv2A3 ILE 85 HG13 0.16 -0.27 0.03 -0.04 1.21 1.08 1bv2A3 ILE 85 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1bv2A3 ILE 85 HD13 0.12 0.05 -0.27 -0.04 0.88 0.75 1bv2A3 ASP 86 H 0.03 0.20 0.10 -0.55 8.40 8.19 1bv2A3 ASP 86 HA 0.02 0.17 0.81 -0.75 4.63 4.86 1bv2A3 ASP 86 HB2 0.02 -0.00 0.01 -0.04 2.71 2.69 1bv2A3 ASP 86 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1bv2A3 CYS 87 H 0.02 0.14 0.10 -0.55 8.50 8.21 1bv2A3 CYS 87 HA 0.05 0.21 0.73 -0.75 4.58 4.82 1bv2A3 CYS 87 HB2 0.01 0.05 -0.02 -0.04 2.97 2.97 1bv2A3 CYS 87 HB3 0.03 -0.05 0.07 -0.04 2.97 2.98 1bv2A3 SER 88 H 0.03 0.15 -0.00 -0.55 8.46 8.09 1bv2A3 SER 88 HA 0.02 0.05 0.33 -0.75 4.49 4.13 1bv2A3 SER 88 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 1bv2A3 SER 88 HB3 0.01 -0.01 0.04 -0.04 3.93 3.94 1bv2A3 ARG 89 H 0.03 0.21 -0.39 -0.55 8.46 7.76 1bv2A3 ARG 89 HA 0.02 0.26 0.66 -0.75 4.34 4.52 1bv2A3 ARG 89 HB2 0.02 0.05 0.06 -0.04 1.90 1.99 1bv2A3 ARG 89 HB3 0.01 0.02 0.16 -0.04 1.80 1.94 1bv2A3 ARG 89 HG2 0.01 0.04 -0.06 -0.04 1.67 1.61 1bv2A3 ARG 89 HG3 0.01 -0.04 -0.15 -0.04 1.67 1.45 1bv2A3 ARG 89 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1bv2A3 ARG 89 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1bv2A3 VAL 90 H 0.03 0.25 -0.97 -0.55 8.24 7.00 1bv2A3 VAL 90 HA 0.04 0.21 0.72 -0.75 4.13 4.35 1bv2A3 VAL 90 HB 0.07 -0.08 0.06 -0.04 2.12 2.13 1bv2A3 VAL 90 HG13 0.18 0.02 -0.07 -0.04 0.97 1.06 1bv2A3 VAL 90 HG23 0.11 -0.02 -0.17 -0.04 0.95 0.83 1bv2A3 SER 91 H 0.02 0.19 -0.49 -0.55 8.46 7.63 1bv2A3 SER 91 HA 0.01 0.09 0.09 -0.75 4.49 3.93 1bv2A3 SER 91 HB2 0.02 0.06 0.33 -0.04 3.95 4.32 1bv2A3 SER 91 HB3 0.02 0.02 0.09 -0.04 3.93 4.02