============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 26 1.000 4.376 -1.073 -5.020 -99.200 -91.000 PHE 36 1.000 -9.353 -2.489 0.130 -99.200 -91.000 PHE 40 1.000 -19.669 4.044 -2.380 -99.200 -91.000 TYR 48 0.840 -5.223 7.705 0.011 -99.200 -91.000 TYR 50 0.840 -3.461 -3.624 0.758 -99.200 -91.000 TYR 61 0.840 -0.319 5.449 -1.823 -99.200 -91.000 TYR 70 0.840 -17.802 2.249 -4.513 -99.200 -91.000 PHE 76 1.000 2.194 1.754 -4.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ptlA12 GLU 1 HA 0.00 -0.00 0.16 -0.75 4.29 3.69 2ptlA12 GLU 1 HB2 0.00 -0.05 0.02 -0.04 2.09 2.02 2ptlA12 GLU 1 HB3 0.00 -0.00 -0.08 -0.04 1.99 1.87 2ptlA12 GLU 1 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2ptlA12 GLU 1 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2ptlA12 ASN 2 H 0.00 0.18 -0.03 -0.55 8.53 8.14 2ptlA12 ASN 2 HA 0.00 0.17 0.77 -0.75 4.76 4.95 2ptlA12 ASN 2 HB2 0.00 0.04 0.16 -0.04 2.88 3.05 2ptlA12 ASN 2 HB3 0.00 -0.07 0.16 -0.04 2.79 2.84 2ptlA12 ASN 2 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2ptlA12 ASN 2 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 2ptlA12 LYS 3 H 0.00 0.13 0.09 -0.55 8.42 8.09 2ptlA12 LYS 3 HA 0.00 0.01 0.28 -0.75 4.32 3.86 2ptlA12 LYS 3 HB2 0.00 0.06 -0.49 -0.04 1.87 1.40 2ptlA12 LYS 3 HB3 0.00 0.03 0.18 -0.04 1.79 1.96 2ptlA12 LYS 3 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2ptlA12 LYS 3 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2ptlA12 LYS 3 HD2 0.00 0.04 0.08 -0.04 1.69 1.78 2ptlA12 LYS 3 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2ptlA12 LYS 3 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2ptlA12 LYS 3 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2ptlA12 GLU 4 H 0.00 -0.16 -0.81 -0.55 8.60 7.08 2ptlA12 GLU 4 HA 0.00 0.21 0.88 -0.75 4.29 4.63 2ptlA12 GLU 4 HB2 0.00 0.19 -0.12 -0.04 2.09 2.12 2ptlA12 GLU 4 HB3 0.00 -0.17 0.03 -0.04 1.99 1.80 2ptlA12 GLU 4 HG2 0.00 -0.03 -0.10 -0.04 2.34 2.17 2ptlA12 GLU 4 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 2ptlA12 GLU 5 H 0.00 0.06 -0.11 -0.55 8.60 8.01 2ptlA12 GLU 5 HA 0.00 0.18 0.66 -0.75 4.29 4.38 2ptlA12 GLU 5 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 2ptlA12 GLU 5 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2ptlA12 GLU 5 HG2 0.00 0.32 -0.27 -0.04 2.34 2.35 2ptlA12 GLU 5 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 2ptlA12 THR 6 H 0.00 0.21 -0.07 -0.55 8.28 7.88 2ptlA12 THR 6 HA 0.00 -0.00 0.36 -0.75 4.39 3.99 2ptlA12 THR 6 HB 0.00 -0.03 -0.02 -0.04 4.32 4.24 2ptlA12 THR 6 HG23 0.00 -0.03 0.13 -0.04 1.22 1.29 2ptlA12 PRO 7 HA 0.00 0.06 0.43 -0.51 4.44 4.43 2ptlA12 PRO 7 HB2 0.00 0.15 -0.18 -0.04 2.28 2.22 2ptlA12 PRO 7 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2ptlA12 PRO 7 HG2 0.00 -0.04 0.03 -0.04 2.03 1.98 2ptlA12 PRO 7 HG3 0.00 0.08 0.06 -0.04 2.03 2.14 2ptlA12 PRO 7 HD2 0.00 -0.03 0.08 -0.04 3.68 3.69 2ptlA12 PRO 7 HD3 0.00 0.18 0.05 -0.04 3.65 3.85 2ptlA12 GLU 8 H 0.00 0.15 0.20 -0.55 8.60 8.41 2ptlA12 GLU 8 HA 0.00 0.07 0.31 -0.75 4.29 3.91 2ptlA12 GLU 8 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 2ptlA12 GLU 8 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 2ptlA12 GLU 8 HG2 0.00 -0.01 0.12 -0.04 2.34 2.41 2ptlA12 GLU 8 HG3 0.00 -0.07 -0.00 -0.04 2.34 2.23 2ptlA12 THR 9 H 0.00 -0.08 -0.80 -0.55 8.28 6.85 2ptlA12 THR 9 HA 0.00 0.24 0.89 -0.75 4.39 4.77 2ptlA12 THR 9 HB 0.00 0.00 -0.03 -0.04 4.32 4.26 2ptlA12 THR 9 HG23 0.00 0.02 -0.06 -0.04 1.22 1.13 2ptlA12 PRO 10 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 2ptlA12 PRO 10 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.19 2ptlA12 PRO 10 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2ptlA12 PRO 10 HG2 0.00 0.00 0.06 -0.04 2.03 2.06 2ptlA12 PRO 10 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2ptlA12 PRO 10 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2ptlA12 PRO 10 HD3 0.00 0.35 -0.08 -0.04 3.65 3.88 2ptlA12 GLU 11 H 0.01 0.09 0.19 -0.55 8.60 8.34 2ptlA12 GLU 11 HA 0.01 0.06 0.36 -0.75 4.29 3.96 2ptlA12 GLU 11 HB2 0.01 0.30 0.18 -0.04 2.09 2.54 2ptlA12 GLU 11 HB3 0.01 -0.00 0.20 -0.04 1.99 2.15 2ptlA12 GLU 11 HG2 0.01 -0.10 0.16 -0.04 2.34 2.37 2ptlA12 GLU 11 HG3 0.01 -0.05 0.15 -0.04 2.34 2.41 2ptlA12 THR 12 H 0.01 0.25 0.27 -0.55 8.28 8.26 2ptlA12 THR 12 HA 0.01 0.02 0.47 -0.75 4.39 4.14 2ptlA12 THR 12 HB 0.01 -0.03 -0.06 -0.04 4.32 4.20 2ptlA12 THR 12 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 2ptlA12 ASP 13 H 0.01 0.16 0.15 -0.55 8.40 8.17 2ptlA12 ASP 13 HA 0.01 0.01 0.32 -0.75 4.63 4.22 2ptlA12 ASP 13 HB2 0.01 -0.08 -0.32 -0.04 2.71 2.29 2ptlA12 ASP 13 HB3 0.02 0.06 0.11 -0.04 2.70 2.84 2ptlA12 SER 14 H 0.01 0.20 -0.79 -0.55 8.46 7.34 2ptlA12 SER 14 HA 0.01 -0.03 0.26 -0.75 4.49 3.98 2ptlA12 SER 14 HB2 0.02 0.14 0.39 -0.04 3.95 4.47 2ptlA12 SER 14 HB3 0.02 -0.08 0.04 -0.04 3.93 3.86 2ptlA12 GLU 15 H 0.02 0.58 -0.22 -0.55 8.60 8.43 2ptlA12 GLU 15 HA 0.01 -0.06 0.28 -0.75 4.29 3.77 2ptlA12 GLU 15 HB2 0.02 -0.06 -0.45 -0.04 2.09 1.56 2ptlA12 GLU 15 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2ptlA12 GLU 15 HG2 0.01 0.01 0.26 -0.04 2.34 2.59 2ptlA12 GLU 15 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 2ptlA12 GLU 16 H 0.02 0.10 0.06 -0.55 8.60 8.22 2ptlA12 GLU 16 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 2ptlA12 GLU 16 HB2 0.02 0.22 -0.50 -0.04 2.09 1.80 2ptlA12 GLU 16 HB3 0.03 -0.20 0.07 -0.04 1.99 1.85 2ptlA12 GLU 16 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.23 2ptlA12 GLU 16 HG3 0.02 0.07 -0.12 -0.04 2.34 2.26 2ptlA12 GLU 17 H 0.05 0.07 0.15 -0.55 8.60 8.32 2ptlA12 GLU 17 HA 0.06 0.12 0.53 -0.75 4.29 4.24 2ptlA12 GLU 17 HB2 0.07 0.33 0.22 -0.04 2.09 2.67 2ptlA12 GLU 17 HB3 0.12 -0.27 -0.07 -0.04 1.99 1.72 2ptlA12 GLU 17 HG2 0.12 -0.09 -0.00 -0.04 2.34 2.32 2ptlA12 GLU 17 HG3 0.07 0.08 0.07 -0.04 2.34 2.52 2ptlA12 VAL 18 H 0.10 -0.12 -0.20 -0.55 8.24 7.47 2ptlA12 VAL 18 HA 0.11 0.29 0.64 -0.75 4.13 4.41 2ptlA12 VAL 18 HB 0.32 -0.05 0.09 -0.04 2.12 2.44 2ptlA12 VAL 18 HG13 0.31 0.05 0.08 -0.04 0.97 1.37 2ptlA12 VAL 18 HG23 0.25 0.04 -0.29 -0.04 0.95 0.91 2ptlA12 THR 19 H 0.14 0.28 0.20 -0.55 8.28 8.35 2ptlA12 THR 19 HA -0.07 -0.03 0.63 -0.75 4.39 4.16 2ptlA12 THR 19 HB 0.02 0.02 -0.40 -0.04 4.32 3.93 2ptlA12 THR 19 HG23 -0.08 -0.01 -0.22 -0.04 1.22 0.88 2ptlA12 ILE 20 H -0.18 0.18 0.11 -0.55 8.25 7.81 2ptlA12 ILE 20 HA -0.80 0.20 0.68 -0.75 4.18 3.51 2ptlA12 ILE 20 HB -0.52 0.16 -0.16 -0.04 1.89 1.33 2ptlA12 ILE 20 HG12 -0.09 -0.12 -0.14 -0.04 1.49 1.10 2ptlA12 ILE 20 HG13 -0.38 0.24 0.34 -0.04 1.21 1.36 2ptlA12 ILE 20 HG23 0.11 -0.03 -0.09 -0.04 0.93 0.89 2ptlA12 ILE 20 HD13 -0.37 -0.07 0.26 -0.04 0.88 0.66 2ptlA12 LYS 21 H -0.19 0.57 0.36 -0.55 8.42 8.60 2ptlA12 LYS 21 HA -0.12 0.17 1.10 -0.75 4.32 4.71 2ptlA12 LYS 21 HB2 -0.11 -0.04 -0.08 -0.04 1.87 1.59 2ptlA12 LYS 21 HB3 -0.07 -0.09 -0.01 -0.04 1.79 1.58 2ptlA12 LYS 21 HG2 -0.11 0.22 0.20 -0.04 1.46 1.72 2ptlA12 LYS 21 HG3 -0.12 0.00 0.11 -0.04 1.46 1.41 2ptlA12 LYS 21 HD2 -0.07 0.00 -0.06 -0.04 1.69 1.53 2ptlA12 LYS 21 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 2ptlA12 LYS 21 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 2ptlA12 LYS 21 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 2ptlA12 ALA 22 H -0.10 0.62 0.16 -0.55 8.40 8.53 2ptlA12 ALA 22 HA -0.01 0.27 0.92 -0.75 4.34 4.77 2ptlA12 ALA 22 HB3 0.23 0.01 -0.01 -0.04 1.41 1.60 2ptlA12 ASN 23 H -0.09 0.46 0.38 -0.55 8.53 8.75 2ptlA12 ASN 23 HA -0.06 -0.00 0.83 -0.75 4.76 4.77 2ptlA12 ASN 23 HB2 -0.11 -0.04 0.29 -0.04 2.88 2.98 2ptlA12 ASN 23 HB3 -0.14 0.02 0.18 -0.04 2.79 2.81 2ptlA12 ASN 23 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.86 2ptlA12 ASN 23 HD22 -0.05 0.04 -0.03 -0.04 7.74 7.65 2ptlA12 LEU 24 H -0.09 0.21 0.17 -0.55 8.37 8.11 2ptlA12 LEU 24 HA -0.36 0.04 0.62 -0.75 4.35 3.90 2ptlA12 LEU 24 HB2 0.14 0.06 0.24 -0.04 1.64 2.04 2ptlA12 LEU 24 HB3 0.30 -0.05 0.10 -0.04 1.64 1.95 2ptlA12 LEU 24 HG -0.01 -0.07 -0.84 -0.04 1.64 0.68 2ptlA12 LEU 24 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.65 2ptlA12 LEU 24 HD23 -0.09 -0.04 0.05 -0.04 0.89 0.77 2ptlA12 ILE 25 H -0.57 0.46 0.07 -0.55 8.25 7.66 2ptlA12 ILE 25 HA -0.04 -0.03 0.69 -0.75 4.18 4.04 2ptlA12 ILE 25 HB -0.32 0.17 0.34 -0.04 1.89 2.04 2ptlA12 ILE 25 HG12 -0.10 0.03 0.01 -0.04 1.49 1.38 2ptlA12 ILE 25 HG13 -0.07 -0.05 0.01 -0.04 1.21 1.06 2ptlA12 ILE 25 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.71 2ptlA12 ILE 25 HD13 -0.18 -0.00 0.01 -0.04 0.88 0.67 2ptlA12 PHE 26 H 0.24 0.10 0.12 -0.55 8.34 8.24 2ptlA12 PHE 26 HA 0.40 0.22 0.84 -0.75 4.62 5.32 2ptlA12 PHE 26 HB2 0.08 -0.09 -0.05 -0.04 3.15 3.06 2ptlA12 PHE 26 HB3 0.08 -0.15 0.05 -0.04 3.06 3.00 2ptlA12 PHE 26 HD2 0.04 0.12 0.00 -0.04 7.28 7.40 2ptlA12 PHE 26 HE2 -0.49 -0.03 -0.01 -0.04 7.38 6.81 2ptlA12 PHE 26 HZ -0.82 0.02 -0.03 -0.04 7.32 6.45 2ptlA12 ALA 27 H 0.31 0.13 0.04 -0.55 8.40 8.33 2ptlA12 ALA 27 HA 0.09 0.13 0.56 -0.75 4.34 4.37 2ptlA12 ALA 27 HB3 0.10 0.00 0.20 -0.04 1.41 1.67 2ptlA12 ASN 28 H 0.18 -0.11 -0.30 -0.55 8.53 7.75 2ptlA12 ASN 28 HA 0.04 0.21 0.63 -0.75 4.76 4.89 2ptlA12 ASN 28 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.93 2ptlA12 ASN 28 HB3 0.01 0.09 0.05 -0.04 2.79 2.90 2ptlA12 ASN 28 HD21 -0.08 -0.05 0.05 -0.04 7.03 6.91 2ptlA12 ASN 28 HD22 -0.31 0.10 0.03 -0.04 7.74 7.52 2ptlA12 GLY 29 H 0.03 0.01 0.05 -0.55 8.43 7.97 2ptlA12 GLY 29 HA2 0.05 0.15 0.39 -0.51 4.01 4.08 2ptlA12 GLY 29 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2ptlA12 SER 30 H 0.08 0.01 -0.01 -0.55 8.46 8.00 2ptlA12 SER 30 HA 0.02 0.28 0.93 -0.75 4.49 4.96 2ptlA12 SER 30 HB2 -0.14 -0.14 0.10 -0.04 3.95 3.72 2ptlA12 SER 30 HB3 -0.11 0.05 0.20 -0.04 3.93 4.03 2ptlA12 THR 31 H 0.09 0.16 -0.09 -0.55 8.28 7.89 2ptlA12 THR 31 HA 0.25 0.17 0.74 -0.75 4.39 4.79 2ptlA12 THR 31 HB 0.05 -0.03 0.08 -0.04 4.32 4.37 2ptlA12 THR 31 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.24 2ptlA12 GLN 32 H 0.11 0.36 0.17 -0.55 8.47 8.56 2ptlA12 GLN 32 HA 0.04 0.06 0.62 -0.75 4.36 4.33 2ptlA12 GLN 32 HB2 0.10 0.08 -0.39 -0.04 2.15 1.90 2ptlA12 GLN 32 HB3 0.10 -0.02 -0.06 -0.04 2.02 2.01 2ptlA12 GLN 32 HG2 0.04 0.12 0.01 -0.04 2.40 2.53 2ptlA12 GLN 32 HG3 0.03 -0.02 0.16 -0.04 2.39 2.52 2ptlA12 GLN 32 HE21 0.04 0.03 -0.00 -0.04 6.97 6.99 2ptlA12 GLN 32 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 2ptlA12 THR 33 H 0.00 0.17 0.16 -0.55 8.28 8.07 2ptlA12 THR 33 HA -0.03 -0.01 0.93 -0.75 4.39 4.52 2ptlA12 THR 33 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 2ptlA12 THR 33 HG23 -0.02 0.01 0.04 -0.04 1.22 1.20 2ptlA12 ALA 34 H -0.07 0.22 0.15 -0.55 8.40 8.15 2ptlA12 ALA 34 HA -0.13 0.17 0.83 -0.75 4.34 4.45 2ptlA12 ALA 34 HB3 -0.05 0.08 0.03 -0.04 1.41 1.43 2ptlA12 GLU 35 H -0.53 0.26 0.17 -0.55 8.60 7.96 2ptlA12 GLU 35 HA -0.45 0.06 0.74 -0.75 4.29 3.89 2ptlA12 GLU 35 HB2 -0.17 0.02 0.08 -0.04 2.09 1.98 2ptlA12 GLU 35 HB3 -0.18 0.06 -0.04 -0.04 1.99 1.79 2ptlA12 GLU 35 HG2 -0.23 -0.01 0.18 -0.04 2.34 2.25 2ptlA12 GLU 35 HG3 -0.13 0.01 -0.02 -0.04 2.34 2.16 2ptlA12 PHE 36 H -0.00 0.33 0.03 -0.55 8.34 8.14 2ptlA12 PHE 36 HA -0.08 0.23 0.96 -0.75 4.62 4.97 2ptlA12 PHE 36 HB2 -0.07 -0.08 0.15 -0.04 3.15 3.10 2ptlA12 PHE 36 HB3 -0.09 0.06 0.03 -0.04 3.06 3.03 2ptlA12 PHE 36 HD2 -0.14 0.03 -0.11 -0.04 7.28 7.02 2ptlA12 PHE 36 HE2 -0.20 0.04 -0.18 -0.04 7.38 7.00 2ptlA12 PHE 36 HZ 0.12 0.02 -0.02 -0.04 7.32 7.40 2ptlA12 LYS 37 H -0.01 0.21 0.02 -0.55 8.42 8.08 2ptlA12 LYS 37 HA -0.02 -0.03 0.60 -0.75 4.32 4.13 2ptlA12 LYS 37 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 2ptlA12 LYS 37 HB3 -0.01 0.27 0.22 -0.04 1.79 2.23 2ptlA12 LYS 37 HG2 -0.04 0.05 0.07 -0.04 1.46 1.49 2ptlA12 LYS 37 HG3 -0.06 -0.14 0.02 -0.04 1.46 1.25 2ptlA12 LYS 37 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2ptlA12 LYS 37 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 2ptlA12 LYS 37 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 2ptlA12 LYS 37 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 2ptlA12 GLY 38 H 0.03 0.12 -0.00 -0.55 8.43 8.03 2ptlA12 GLY 38 HA2 0.03 -0.09 0.39 -0.51 4.01 3.83 2ptlA12 GLY 38 HA3 0.03 0.23 0.64 -0.51 4.01 4.40 2ptlA12 THR 39 H 0.03 0.35 0.08 -0.55 8.28 8.19 2ptlA12 THR 39 HA 0.09 0.20 0.89 -0.75 4.39 4.82 2ptlA12 THR 39 HB 0.03 -0.16 -0.14 -0.04 4.32 4.01 2ptlA12 THR 39 HG23 0.06 -0.00 0.07 -0.04 1.22 1.30 2ptlA12 PHE 40 H 0.25 0.16 0.15 -0.55 8.34 8.35 2ptlA12 PHE 40 HA 0.36 0.21 0.62 -0.75 4.62 5.06 2ptlA12 PHE 40 HB2 0.11 0.06 0.15 -0.04 3.15 3.43 2ptlA12 PHE 40 HB3 0.09 -0.19 0.29 -0.04 3.06 3.21 2ptlA12 PHE 40 HD2 0.07 -0.07 -0.07 -0.04 7.28 7.18 2ptlA12 PHE 40 HE2 -0.43 0.05 0.02 -0.04 7.38 6.98 2ptlA12 PHE 40 HZ -0.79 0.11 0.03 -0.04 7.32 6.62 2ptlA12 GLU 41 H 0.50 0.13 0.19 -0.55 8.60 8.88 2ptlA12 GLU 41 HA 0.25 0.30 0.87 -0.75 4.29 4.95 2ptlA12 GLU 41 HB2 0.53 0.11 0.11 -0.04 2.09 2.80 2ptlA12 GLU 41 HB3 0.22 -0.00 0.11 -0.04 1.99 2.28 2ptlA12 GLU 41 HG2 0.17 -0.05 0.20 -0.04 2.34 2.62 2ptlA12 GLU 41 HG3 0.19 0.09 0.07 -0.04 2.34 2.65 2ptlA12 LYS 42 H 0.14 0.04 -0.04 -0.55 8.42 8.00 2ptlA12 LYS 42 HA 0.03 0.12 0.39 -0.75 4.32 4.10 2ptlA12 LYS 42 HB2 0.06 -0.04 0.12 -0.04 1.87 1.97 2ptlA12 LYS 42 HB3 0.01 0.06 -0.08 -0.04 1.79 1.74 2ptlA12 LYS 42 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 2ptlA12 LYS 42 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 2ptlA12 LYS 42 HD2 0.03 -0.02 0.03 -0.04 1.69 1.70 2ptlA12 LYS 42 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2ptlA12 LYS 42 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2ptlA12 LYS 42 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2ptlA12 ALA 43 H 0.00 0.08 -0.83 -0.55 8.40 7.10 2ptlA12 ALA 43 HA -0.28 0.09 0.45 -0.75 4.34 3.84 2ptlA12 ALA 43 HB3 -0.08 0.05 0.01 -0.04 1.41 1.35 2ptlA12 THR 44 H -0.01 0.12 -0.31 -0.55 8.28 7.53 2ptlA12 THR 44 HA 0.00 0.07 0.40 -0.75 4.39 4.11 2ptlA12 THR 44 HB 0.10 0.11 0.23 -0.04 4.32 4.72 2ptlA12 THR 44 HG23 0.14 -0.00 -0.02 -0.04 1.22 1.30 2ptlA12 SER 45 H -0.00 0.39 -0.27 -0.55 8.46 8.03 2ptlA12 SER 45 HA 0.10 0.09 0.55 -0.75 4.49 4.48 2ptlA12 SER 45 HB2 0.01 0.06 0.12 -0.04 3.95 4.09 2ptlA12 SER 45 HB3 0.01 0.02 -0.04 -0.04 3.93 3.87 2ptlA12 GLU 46 H -0.14 0.38 -0.18 -0.55 8.60 8.12 2ptlA12 GLU 46 HA -0.07 0.06 0.41 -0.75 4.29 3.94 2ptlA12 GLU 46 HB2 -0.23 0.17 0.19 -0.04 2.09 2.18 2ptlA12 GLU 46 HB3 -0.52 0.02 -0.04 -0.04 1.99 1.41 2ptlA12 GLU 46 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.28 2ptlA12 GLU 46 HG3 -0.09 0.00 0.01 -0.04 2.34 2.22 2ptlA12 ALA 47 H -0.29 0.34 -0.64 -0.55 8.40 7.27 2ptlA12 ALA 47 HA 0.11 0.08 0.53 -0.75 4.34 4.30 2ptlA12 ALA 47 HB3 0.14 0.09 0.02 -0.04 1.41 1.61 2ptlA12 TYR 48 H 0.15 0.43 -0.15 -0.55 8.29 8.17 2ptlA12 TYR 48 HA 0.18 0.00 0.41 -0.75 4.56 4.40 2ptlA12 TYR 48 HB2 0.06 0.20 0.25 -0.04 3.06 3.53 2ptlA12 TYR 48 HB3 0.07 0.04 0.04 -0.04 2.98 3.09 2ptlA12 TYR 48 HD2 0.12 0.02 0.02 -0.04 7.15 7.27 2ptlA12 TYR 48 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.77 2ptlA12 ALA 49 H 0.17 0.40 -0.54 -0.55 8.40 7.88 2ptlA12 ALA 49 HA 0.20 0.03 0.52 -0.75 4.34 4.33 2ptlA12 ALA 49 HB3 0.09 0.02 0.06 -0.04 1.41 1.53 2ptlA12 TYR 50 H 0.25 0.15 -0.64 -0.55 8.29 7.49 2ptlA12 TYR 50 HA 0.10 0.06 0.47 -0.75 4.56 4.43 2ptlA12 TYR 50 HB2 0.22 0.12 0.20 -0.04 3.06 3.56 2ptlA12 TYR 50 HB3 0.21 0.12 0.23 -0.04 2.98 3.49 2ptlA12 TYR 50 HD2 0.14 0.01 0.01 -0.04 7.15 7.27 2ptlA12 TYR 50 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.77 2ptlA12 ALA 51 H 0.11 0.53 -0.05 -0.55 8.40 8.45 2ptlA12 ALA 51 HA -0.24 0.07 0.42 -0.75 4.34 3.85 2ptlA12 ALA 51 HB3 -0.62 0.01 0.03 -0.04 1.41 0.79 2ptlA12 ASP 52 H 0.25 0.24 -0.55 -0.55 8.40 7.79 2ptlA12 ASP 52 HA 0.38 -0.02 0.52 -0.75 4.63 4.76 2ptlA12 ASP 52 HB2 0.33 0.37 0.22 -0.04 2.71 3.60 2ptlA12 ASP 52 HB3 0.18 0.02 0.08 -0.04 2.70 2.93 2ptlA12 THR 53 H 0.14 0.53 -0.05 -0.55 8.28 8.35 2ptlA12 THR 53 HA 0.07 -0.01 0.26 -0.75 4.39 3.96 2ptlA12 THR 53 HB 0.11 0.03 0.15 -0.04 4.32 4.57 2ptlA12 THR 53 HG23 0.13 -0.03 -0.02 -0.04 1.22 1.26 2ptlA12 LEU 54 H 0.03 0.07 -1.19 -0.55 8.37 6.74 2ptlA12 LEU 54 HA -0.04 0.02 0.32 -0.75 4.35 3.90 2ptlA12 LEU 54 HB2 -0.08 0.37 0.08 -0.04 1.64 1.97 2ptlA12 LEU 54 HB3 -0.11 -0.26 0.02 -0.04 1.64 1.26 2ptlA12 LEU 54 HG -0.18 0.13 0.01 -0.04 1.64 1.56 2ptlA12 LEU 54 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.63 2ptlA12 LEU 54 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 2ptlA12 LYS 55 H 0.05 0.27 -0.01 -0.55 8.42 8.17 2ptlA12 LYS 55 HA 0.05 -0.23 0.29 -0.75 4.32 3.68 2ptlA12 LYS 55 HB2 0.03 -0.02 0.19 -0.04 1.87 2.02 2ptlA12 LYS 55 HB3 0.05 -0.05 0.07 -0.04 1.79 1.81 2ptlA12 LYS 55 HG2 0.04 -0.12 -0.15 -0.04 1.46 1.20 2ptlA12 LYS 55 HG3 0.04 0.02 -1.21 -0.04 1.46 0.27 2ptlA12 LYS 55 HD2 0.01 0.22 -0.20 -0.04 1.69 1.68 2ptlA12 LYS 55 HD3 0.02 -0.14 -0.00 -0.04 1.68 1.51 2ptlA12 LYS 55 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2ptlA12 LYS 55 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2ptlA12 LYS 56 H -0.03 -0.14 -0.59 -0.55 8.42 7.10 2ptlA12 LYS 56 HA -0.03 0.21 0.58 -0.75 4.32 4.32 2ptlA12 LYS 56 HB2 -0.11 -0.15 0.13 -0.04 1.87 1.69 2ptlA12 LYS 56 HB3 -0.09 0.01 0.08 -0.04 1.79 1.74 2ptlA12 LYS 56 HG2 -0.06 0.29 0.06 -0.04 1.46 1.71 2ptlA12 LYS 56 HG3 -0.12 -0.05 0.03 -0.04 1.46 1.28 2ptlA12 LYS 56 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.57 2ptlA12 LYS 56 HD3 -0.08 -0.05 0.00 -0.04 1.68 1.52 2ptlA12 LYS 56 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.95 2ptlA12 LYS 56 HE3 -0.03 0.15 0.05 -0.04 2.99 3.12 2ptlA12 ASP 57 H -0.05 0.01 0.07 -0.55 8.40 7.89 2ptlA12 ASP 57 HA 0.00 0.24 0.59 -0.75 4.63 4.71 2ptlA12 ASP 57 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2ptlA12 ASP 57 HB3 -0.01 0.07 0.09 -0.04 2.70 2.81 2ptlA12 ASN 58 H 0.02 -0.05 -0.03 -0.55 8.53 7.93 2ptlA12 ASN 58 HA 0.12 0.17 0.56 -0.75 4.76 4.86 2ptlA12 ASN 58 HB2 0.15 -0.13 0.13 -0.04 2.88 2.99 2ptlA12 ASN 58 HB3 0.27 0.04 -0.02 -0.04 2.79 3.04 2ptlA12 ASN 58 HD21 -0.00 -0.00 0.06 -0.04 7.03 7.05 2ptlA12 ASN 58 HD22 -0.07 0.04 -0.00 -0.04 7.74 7.67 2ptlA12 GLY 59 H 0.10 -0.10 0.10 -0.55 8.43 7.99 2ptlA12 GLY 59 HA2 0.06 0.06 0.23 -0.51 4.01 3.84 2ptlA12 GLY 59 HA3 0.07 0.24 0.94 -0.51 4.01 4.75 2ptlA12 GLU 60 H 0.15 -0.19 0.16 -0.55 8.60 8.17 2ptlA12 GLU 60 HA 0.10 0.04 0.37 -0.75 4.29 4.04 2ptlA12 GLU 60 HB2 0.00 0.21 0.38 -0.04 2.09 2.64 2ptlA12 GLU 60 HB3 -0.10 -0.03 0.19 -0.04 1.99 2.01 2ptlA12 GLU 60 HG2 0.04 -0.16 -0.38 -0.04 2.34 1.79 2ptlA12 GLU 60 HG3 0.02 0.17 -0.38 -0.04 2.34 2.10 2ptlA12 TYR 61 H -0.51 0.22 0.16 -0.55 8.29 7.61 2ptlA12 TYR 61 HA -0.00 0.24 0.64 -0.75 4.56 4.68 2ptlA12 TYR 61 HB2 -0.35 -0.21 -0.33 -0.04 3.06 2.13 2ptlA12 TYR 61 HB3 0.04 0.01 -0.35 -0.04 2.98 2.64 2ptlA12 TYR 61 HD2 0.07 -0.07 -0.39 -0.04 7.15 6.72 2ptlA12 TYR 61 HE2 -0.25 0.10 -0.29 -0.04 6.85 6.37 2ptlA12 THR 62 H 0.03 0.32 0.07 -0.55 8.28 8.16 2ptlA12 THR 62 HA 0.00 0.15 0.93 -0.75 4.39 4.73 2ptlA12 THR 62 HB -0.00 0.02 -0.05 -0.04 4.32 4.24 2ptlA12 THR 62 HG23 -0.03 0.00 0.09 -0.04 1.22 1.24 2ptlA12 VAL 63 H 0.07 0.16 0.06 -0.55 8.24 7.98 2ptlA12 VAL 63 HA -0.06 0.06 0.41 -0.75 4.13 3.78 2ptlA12 VAL 63 HB -0.22 -0.01 -0.02 -0.04 2.12 1.82 2ptlA12 VAL 63 HG13 0.23 0.00 0.00 -0.04 0.97 1.17 2ptlA12 VAL 63 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.65 2ptlA12 ASP 64 H -0.06 0.27 0.08 -0.55 8.40 8.14 2ptlA12 ASP 64 HA -0.00 0.13 0.69 -0.75 4.63 4.70 2ptlA12 ASP 64 HB2 -0.04 -0.20 0.27 -0.04 2.71 2.70 2ptlA12 ASP 64 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 2ptlA12 VAL 65 H 0.02 0.19 0.15 -0.55 8.24 8.05 2ptlA12 VAL 65 HA 0.05 0.17 0.87 -0.75 4.13 4.47 2ptlA12 VAL 65 HB 0.04 0.00 0.21 -0.04 2.12 2.33 2ptlA12 VAL 65 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 2ptlA12 VAL 65 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 2ptlA12 ALA 66 H 0.04 0.54 0.24 -0.55 8.40 8.68 2ptlA12 ALA 66 HA 0.03 0.14 0.77 -0.75 4.34 4.53 2ptlA12 ALA 66 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2ptlA12 ASP 67 H 0.04 0.20 0.15 -0.55 8.40 8.25 2ptlA12 ASP 67 HA 0.07 0.09 0.35 -0.75 4.63 4.38 2ptlA12 ASP 67 HB2 0.05 -0.00 -0.11 -0.04 2.71 2.61 2ptlA12 ASP 67 HB3 0.12 -0.13 0.18 -0.04 2.70 2.83 2ptlA12 LYS 68 H 0.06 0.04 -0.25 -0.55 8.42 7.72 2ptlA12 LYS 68 HA 0.06 -0.00 0.25 -0.75 4.32 3.88 2ptlA12 LYS 68 HB2 0.07 0.05 0.15 -0.04 1.87 2.09 2ptlA12 LYS 68 HB3 0.04 -0.00 0.03 -0.04 1.79 1.82 2ptlA12 LYS 68 HG2 0.07 -0.27 -0.73 -0.04 1.46 0.49 2ptlA12 LYS 68 HG3 0.09 0.26 -0.27 -0.04 1.46 1.50 2ptlA12 LYS 68 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 2ptlA12 LYS 68 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 2ptlA12 LYS 68 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2ptlA12 LYS 68 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2ptlA12 GLY 69 H 0.09 0.03 -0.17 -0.55 8.43 7.84 2ptlA12 GLY 69 HA2 0.12 -0.04 0.24 -0.51 4.01 3.82 2ptlA12 GLY 69 HA3 0.14 -0.00 0.31 -0.51 4.01 3.95 2ptlA12 TYR 70 H 0.18 0.19 -0.64 -0.55 8.29 7.47 2ptlA12 TYR 70 HA -0.10 0.12 1.04 -0.75 4.56 4.87 2ptlA12 TYR 70 HB2 0.04 0.36 0.17 -0.04 3.06 3.59 2ptlA12 TYR 70 HB3 -0.05 -0.15 0.10 -0.04 2.98 2.85 2ptlA12 TYR 70 HD2 -0.28 0.03 0.13 -0.04 7.15 6.98 2ptlA12 TYR 70 HE2 -1.28 -0.16 0.05 -0.04 6.85 5.42 2ptlA12 THR 71 H 0.10 0.35 0.07 -0.55 8.28 8.24 2ptlA12 THR 71 HA -0.04 0.18 0.97 -0.75 4.39 4.75 2ptlA12 THR 71 HB 0.03 -0.12 -0.15 -0.04 4.32 4.04 2ptlA12 THR 71 HG23 -0.02 -0.00 -0.20 -0.04 1.22 0.96 2ptlA12 LEU 72 H -0.01 0.59 0.18 -0.55 8.37 8.58 2ptlA12 LEU 72 HA -0.00 0.48 1.11 -0.75 4.35 5.18 2ptlA12 LEU 72 HB2 -0.05 -0.11 -0.01 -0.04 1.64 1.43 2ptlA12 LEU 72 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 2ptlA12 LEU 72 HG 0.02 0.30 0.24 -0.04 1.64 2.15 2ptlA12 LEU 72 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 2ptlA12 LEU 72 HD23 0.06 -0.02 -0.52 -0.04 0.89 0.37 2ptlA12 ASN 73 H -0.05 0.30 0.16 -0.55 8.53 8.39 2ptlA12 ASN 73 HA -0.11 -0.01 0.82 -0.75 4.76 4.70 2ptlA12 ASN 73 HB2 -0.06 -0.02 0.16 -0.04 2.88 2.92 2ptlA12 ASN 73 HB3 -0.10 0.10 0.02 -0.04 2.79 2.77 2ptlA12 ASN 73 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.90 2ptlA12 ASN 73 HD22 -0.06 0.05 -0.03 -0.04 7.74 7.65 2ptlA12 ILE 74 H -0.24 0.13 0.09 -0.55 8.25 7.67 2ptlA12 ILE 74 HA -0.25 0.13 0.44 -0.75 4.18 3.74 2ptlA12 ILE 74 HB -0.63 0.18 -0.05 -0.04 1.89 1.35 2ptlA12 ILE 74 HG12 -0.49 -0.03 -0.11 -0.04 1.49 0.81 2ptlA12 ILE 74 HG13 -0.27 -0.11 -0.18 -0.04 1.21 0.61 2ptlA12 ILE 74 HG23 -1.57 -0.06 -0.19 -0.04 0.93 -0.93 2ptlA12 ILE 74 HD13 -0.27 0.02 0.01 -0.04 0.88 0.59 2ptlA12 LYS 75 H -0.31 0.10 -0.01 -0.55 8.42 7.65 2ptlA12 LYS 75 HA -0.53 0.20 0.84 -0.75 4.32 4.07 2ptlA12 LYS 75 HB2 -0.16 0.07 -0.02 -0.04 1.87 1.72 2ptlA12 LYS 75 HB3 -0.12 0.00 0.12 -0.04 1.79 1.74 2ptlA12 LYS 75 HG2 -0.21 0.02 0.07 -0.04 1.46 1.30 2ptlA12 LYS 75 HG3 -0.12 -0.04 -0.08 -0.04 1.46 1.18 2ptlA12 LYS 75 HD2 -0.08 0.11 -0.14 -0.04 1.69 1.54 2ptlA12 LYS 75 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.46 2ptlA12 LYS 75 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.82 2ptlA12 LYS 75 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2ptlA12 PHE 76 H -1.37 0.44 0.09 -0.55 8.34 6.95 2ptlA12 PHE 76 HA 0.08 0.11 0.56 -0.75 4.62 4.62 2ptlA12 PHE 76 HB2 -0.06 -0.08 -0.06 -0.04 3.15 2.91 2ptlA12 PHE 76 HB3 0.05 -0.05 -0.04 -0.04 3.06 2.98 2ptlA12 PHE 76 HD2 -0.82 -0.04 -0.26 -0.04 7.28 6.12 2ptlA12 PHE 76 HE2 -1.43 0.08 -0.36 -0.04 7.38 5.63 2ptlA12 PHE 76 HZ -0.59 0.07 0.02 -0.04 7.32 6.78 2ptlA12 ALA 77 H 0.17 0.41 0.10 -0.55 8.40 8.54 2ptlA12 ALA 77 HA 0.06 0.07 0.36 -0.75 4.34 4.08 2ptlA12 ALA 77 HB3 0.07 0.02 0.08 -0.04 1.41 1.55 2ptlA12 GLY 78 H 0.11 0.29 -0.04 -0.55 8.43 8.25 2ptlA12 GLY 78 HA2 0.12 0.01 0.22 -0.51 4.01 3.86 2ptlA12 GLY 78 HA3 0.11 0.17 0.74 -0.51 4.01 4.52