============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 13 1.000 5.852 8.855 -10.480 -99.200 -91.000 PHE 29 1.000 -3.263 2.610 -9.976 -99.200 -91.000 TRP 49 1.040 -6.725 -3.037 -9.996 -99.200 -91.000 TRP6 49 1.020 -5.945 -0.822 -9.775 -99.200 -91.000 PHE 55 1.000 -0.413 -3.429 -0.604 -99.200 -91.000 TRP 67 1.040 -5.791 2.754 5.490 -99.200 -91.000 TRP6 67 1.020 -4.967 3.972 3.646 -99.200 -91.000 HIS 80 0.900 7.488 10.965 7.677 -99.200 -91.000 PHE 88 1.000 -5.700 11.334 -2.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufnA12 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1ufnA12 GLY 1 HA3 0.00 -0.10 0.19 -0.51 4.01 3.60 1ufnA12 SER 2 H 0.00 0.08 0.06 -0.55 8.46 8.05 1ufnA12 SER 2 HA -0.00 0.13 0.68 -0.75 4.49 4.54 1ufnA12 SER 2 HB2 0.01 -0.00 0.02 -0.04 3.95 3.93 1ufnA12 SER 2 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1ufnA12 SER 3 H -0.01 0.11 0.10 -0.55 8.46 8.10 1ufnA12 SER 3 HA -0.01 0.22 0.72 -0.75 4.49 4.66 1ufnA12 SER 3 HB2 -0.02 0.05 0.01 -0.04 3.95 3.95 1ufnA12 SER 3 HB3 -0.02 0.06 0.10 -0.04 3.93 4.02 1ufnA12 GLY 4 H -0.01 0.22 -0.00 -0.55 8.43 8.09 1ufnA12 GLY 4 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1ufnA12 GLY 4 HA3 -0.01 0.18 0.79 -0.51 4.01 4.46 1ufnA12 SER 5 H -0.01 0.10 -0.03 -0.55 8.46 7.97 1ufnA12 SER 5 HA -0.01 0.14 0.57 -0.75 4.49 4.43 1ufnA12 SER 5 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.97 1ufnA12 SER 5 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1ufnA12 SER 6 H -0.03 -0.02 0.06 -0.55 8.46 7.93 1ufnA12 SER 6 HA -0.05 0.21 0.70 -0.75 4.49 4.60 1ufnA12 SER 6 HB2 -0.06 -0.01 0.13 -0.04 3.95 3.97 1ufnA12 SER 6 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.90 1ufnA12 GLY 7 H -0.11 0.12 0.08 -0.55 8.43 7.97 1ufnA12 GLY 7 HA2 -0.08 0.16 0.87 -0.51 4.01 4.45 1ufnA12 GLY 7 HA3 -0.20 0.06 0.37 -0.51 4.01 3.72 1ufnA12 ASN 8 H -0.27 0.14 0.15 -0.55 8.53 8.00 1ufnA12 ASN 8 HA -0.09 0.13 0.65 -0.75 4.76 4.70 1ufnA12 ASN 8 HB2 -0.03 0.07 0.08 -0.04 2.88 2.97 1ufnA12 ASN 8 HB3 -0.09 0.07 0.10 -0.04 2.79 2.83 1ufnA12 ASN 8 HD21 -0.02 0.15 0.15 -0.04 7.03 7.26 1ufnA12 ASN 8 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 1ufnA12 ASP 9 H -0.06 0.11 0.20 -0.55 8.40 8.10 1ufnA12 ASP 9 HA -0.10 0.24 0.78 -0.75 4.63 4.80 1ufnA12 ASP 9 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.70 1ufnA12 ASP 9 HB3 -0.03 0.00 0.07 -0.04 2.70 2.70 1ufnA12 ALA 10 H -0.01 -0.05 0.01 -0.55 8.40 7.80 1ufnA12 ALA 10 HA 0.02 0.10 0.45 -0.75 4.34 4.16 1ufnA12 ALA 10 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1ufnA12 VAL 11 H 0.04 0.16 0.20 -0.55 8.24 8.09 1ufnA12 VAL 11 HA 0.07 0.21 0.52 -0.75 4.13 4.18 1ufnA12 VAL 11 HB 0.03 0.04 0.09 -0.04 2.12 2.23 1ufnA12 VAL 11 HG13 0.03 0.03 0.08 -0.04 0.97 1.06 1ufnA12 VAL 11 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1ufnA12 ASP 12 H 0.06 0.05 -0.13 -0.55 8.40 7.83 1ufnA12 ASP 12 HA 0.03 0.08 0.32 -0.75 4.63 4.31 1ufnA12 ASP 12 HB2 0.08 -0.02 0.07 -0.04 2.71 2.80 1ufnA12 ASP 12 HB3 0.07 0.02 -0.09 -0.04 2.70 2.67 1ufnA12 PHE 13 H 0.16 0.14 -1.06 -0.55 8.34 7.02 1ufnA12 PHE 13 HA -0.09 0.04 0.35 -0.75 4.62 4.17 1ufnA12 PHE 13 HB2 -0.04 -0.15 -0.02 -0.04 3.15 2.90 1ufnA12 PHE 13 HB3 -0.03 0.26 -0.01 -0.04 3.06 3.23 1ufnA12 PHE 13 HD2 -0.04 -0.04 -0.08 -0.04 7.28 7.09 1ufnA12 PHE 13 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1ufnA12 PHE 13 HZ -0.02 -0.01 0.03 -0.04 7.32 7.28 1ufnA12 SER 14 H 0.03 0.46 -0.17 -0.55 8.46 8.24 1ufnA12 SER 14 HA -0.27 0.09 0.48 -0.75 4.49 4.03 1ufnA12 SER 14 HB2 -0.01 0.19 0.24 -0.04 3.95 4.32 1ufnA12 SER 14 HB3 -0.07 -0.06 0.01 -0.04 3.93 3.76 1ufnA12 PRO 15 HA -0.19 0.02 0.41 -0.51 4.44 4.17 1ufnA12 PRO 15 HB2 -0.04 -0.12 0.10 -0.04 2.28 2.18 1ufnA12 PRO 15 HB3 -0.08 0.00 0.11 -0.04 2.02 2.01 1ufnA12 PRO 15 HG2 -0.05 0.17 0.01 -0.04 2.03 2.12 1ufnA12 PRO 15 HG3 -0.02 -0.02 0.02 -0.04 2.03 1.97 1ufnA12 PRO 15 HD2 -0.06 0.03 -0.12 -0.04 3.68 3.49 1ufnA12 PRO 15 HD3 -0.05 0.09 0.14 -0.04 3.65 3.78 1ufnA12 THR 16 H -0.31 0.22 -1.21 -0.55 8.28 6.43 1ufnA12 THR 16 HA -0.45 0.25 1.11 -0.75 4.39 4.55 1ufnA12 THR 16 HB -0.72 -0.08 -0.07 -0.04 4.32 3.41 1ufnA12 THR 16 HG23 -1.08 -0.06 -0.19 -0.04 1.22 -0.15 1ufnA12 LEU 17 H -0.24 0.47 0.32 -0.55 8.37 8.37 1ufnA12 LEU 17 HA -0.22 0.29 0.93 -0.75 4.35 4.59 1ufnA12 LEU 17 HB2 -0.03 -0.16 0.02 -0.04 1.64 1.42 1ufnA12 LEU 17 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 1ufnA12 LEU 17 HG -0.14 -0.08 -0.43 -0.04 1.64 0.95 1ufnA12 LEU 17 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1ufnA12 LEU 17 HD23 -0.23 0.10 0.04 -0.04 0.89 0.75 1ufnA12 PRO 18 HA -0.01 0.15 0.61 -0.51 4.44 4.68 1ufnA12 PRO 18 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1ufnA12 PRO 18 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1ufnA12 PRO 18 HG2 0.03 -0.05 0.15 -0.04 2.03 2.12 1ufnA12 PRO 18 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 1ufnA12 PRO 18 HD2 -0.05 0.12 0.25 -0.04 3.68 3.95 1ufnA12 PRO 18 HD3 -0.04 0.20 0.19 -0.04 3.65 3.97 1ufnA12 VAL 19 H 0.00 0.43 0.29 -0.55 8.24 8.42 1ufnA12 VAL 19 HA 0.09 0.30 0.92 -0.75 4.13 4.69 1ufnA12 VAL 19 HB 0.16 -0.03 -0.16 -0.04 2.12 2.05 1ufnA12 VAL 19 HG13 0.06 0.02 -0.31 -0.04 0.97 0.70 1ufnA12 VAL 19 HG23 -0.26 -0.04 -0.29 -0.04 0.95 0.32 1ufnA12 THR 20 H 0.19 0.43 0.23 -0.55 8.28 8.59 1ufnA12 THR 20 HA 0.33 0.12 0.87 -0.75 4.39 4.96 1ufnA12 THR 20 HB 0.07 0.11 0.00 -0.04 4.32 4.45 1ufnA12 THR 20 HG23 0.09 -0.03 -0.19 -0.04 1.22 1.06 1ufnA12 CYS 21 H -0.15 0.62 0.07 -0.55 8.50 8.50 1ufnA12 CYS 21 HA -0.02 0.29 0.99 -0.75 4.58 5.08 1ufnA12 CYS 21 HB2 -0.12 -0.06 -0.24 -0.04 2.97 2.51 1ufnA12 CYS 21 HB3 -0.78 0.03 0.02 -0.04 2.97 2.20 1ufnA12 GLY 22 H -0.03 0.25 0.07 -0.55 8.43 8.17 1ufnA12 GLY 22 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 1ufnA12 GLY 22 HA3 -0.06 0.02 0.39 -0.51 4.01 3.85 1ufnA12 LYS 23 H -0.07 0.16 0.39 -0.55 8.42 8.34 1ufnA12 LYS 23 HA -0.03 0.13 0.73 -0.75 4.32 4.39 1ufnA12 LYS 23 HB2 -0.04 0.18 0.26 -0.04 1.87 2.22 1ufnA12 LYS 23 HB3 -0.03 -0.05 0.23 -0.04 1.79 1.91 1ufnA12 LYS 23 HG2 -0.03 -0.02 0.17 -0.04 1.46 1.53 1ufnA12 LYS 23 HG3 -0.02 0.03 0.14 -0.04 1.46 1.57 1ufnA12 LYS 23 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.60 1ufnA12 LYS 23 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1ufnA12 LYS 23 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1ufnA12 LYS 23 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1ufnA12 ALA 24 H -0.14 0.48 -0.47 -0.55 8.40 7.72 1ufnA12 ALA 24 HA -0.07 0.16 0.89 -0.75 4.34 4.57 1ufnA12 ALA 24 HB3 -0.54 -0.06 -0.03 -0.04 1.41 0.73 1ufnA12 LYS 25 H 0.10 0.20 0.15 -0.55 8.42 8.31 1ufnA12 LYS 25 HA 0.27 0.18 0.95 -0.75 4.32 4.97 1ufnA12 LYS 25 HB2 0.06 -0.07 0.08 -0.04 1.87 1.91 1ufnA12 LYS 25 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 1ufnA12 LYS 25 HG2 0.06 0.08 -0.19 -0.04 1.46 1.37 1ufnA12 LYS 25 HG3 0.03 -0.05 -0.60 -0.04 1.46 0.80 1ufnA12 LYS 25 HD2 0.02 0.04 -0.11 -0.04 1.69 1.59 1ufnA12 LYS 25 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1ufnA12 LYS 25 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1ufnA12 LYS 25 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1ufnA12 GLY 26 H 0.21 0.66 0.23 -0.55 8.43 8.98 1ufnA12 GLY 26 HA2 -0.01 0.05 0.60 -0.51 4.01 4.15 1ufnA12 GLY 26 HA3 -0.08 -0.11 -0.01 -0.51 4.01 3.30 1ufnA12 THR 27 H -0.17 0.26 0.14 -0.55 8.28 7.97 1ufnA12 THR 27 HA -0.08 0.11 0.86 -0.75 4.39 4.53 1ufnA12 THR 27 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 1ufnA12 THR 27 HG23 -0.36 0.01 -0.15 -0.04 1.22 0.68 1ufnA12 LEU 28 H -0.06 0.69 0.31 -0.55 8.37 8.76 1ufnA12 LEU 28 HA 0.19 0.20 0.74 -0.75 4.35 4.73 1ufnA12 LEU 28 HB2 0.05 -0.03 -0.06 -0.04 1.64 1.55 1ufnA12 LEU 28 HB3 0.05 0.06 0.09 -0.04 1.64 1.81 1ufnA12 LEU 28 HG 0.18 -0.01 -0.46 -0.04 1.64 1.31 1ufnA12 LEU 28 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1ufnA12 LEU 28 HD23 0.24 -0.00 -0.12 -0.04 0.89 0.96 1ufnA12 PHE 29 H 0.49 0.29 0.15 -0.55 8.34 8.72 1ufnA12 PHE 29 HA 0.05 0.46 1.16 -0.75 4.62 5.54 1ufnA12 PHE 29 HB2 0.24 -0.00 0.27 -0.04 3.15 3.62 1ufnA12 PHE 29 HB3 0.11 -0.09 0.11 -0.04 3.06 3.15 1ufnA12 PHE 29 HD2 0.19 0.03 -0.06 -0.04 7.28 7.40 1ufnA12 PHE 29 HE2 -0.05 0.00 -0.06 -0.04 7.38 7.23 1ufnA12 PHE 29 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 1ufnA12 GLN 30 H -0.02 0.64 0.19 -0.55 8.47 8.74 1ufnA12 GLN 30 HA 0.30 -0.02 0.33 -0.75 4.36 4.21 1ufnA12 GLN 30 HB2 -0.42 0.03 0.08 -0.04 2.15 1.79 1ufnA12 GLN 30 HB3 -1.66 -0.04 0.06 -0.04 2.02 0.34 1ufnA12 GLN 30 HG2 -0.08 -0.07 0.02 -0.04 2.40 2.23 1ufnA12 GLN 30 HG3 -0.22 0.27 0.08 -0.04 2.39 2.48 1ufnA12 GLN 30 HE21 -0.28 0.05 -0.04 -0.04 6.97 6.66 1ufnA12 GLN 30 HE22 -0.31 -0.06 -0.01 -0.04 7.69 7.27 1ufnA12 GLU 31 H 0.02 0.22 -0.24 -0.55 8.60 8.05 1ufnA12 GLU 31 HA 0.01 0.07 0.40 -0.75 4.29 4.01 1ufnA12 GLU 31 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1ufnA12 GLU 31 HB3 0.01 0.03 0.10 -0.04 1.99 2.08 1ufnA12 GLU 31 HG2 0.20 -0.09 -0.00 -0.04 2.34 2.41 1ufnA12 GLU 31 HG3 0.07 0.06 -0.10 -0.04 2.34 2.33 1ufnA12 LYS 32 H 0.14 0.34 -0.19 -0.55 8.42 8.16 1ufnA12 LYS 32 HA -0.05 0.10 0.62 -0.75 4.32 4.24 1ufnA12 LYS 32 HB2 0.10 0.04 0.22 -0.04 1.87 2.19 1ufnA12 LYS 32 HB3 -0.08 -0.01 0.02 -0.04 1.79 1.69 1ufnA12 LYS 32 HG2 -0.40 0.02 0.05 -0.04 1.46 1.09 1ufnA12 LYS 32 HG3 -0.21 -0.06 -0.04 -0.04 1.46 1.11 1ufnA12 LYS 32 HD2 -0.35 -0.03 0.09 -0.04 1.69 1.35 1ufnA12 LYS 32 HD3 -1.44 0.10 0.09 -0.04 1.68 0.39 1ufnA12 LYS 32 HE2 -0.41 -0.04 -0.01 -0.04 2.99 2.49 1ufnA12 LYS 32 HE3 -1.17 0.01 0.00 -0.04 2.99 1.80 1ufnA12 LEU 33 H 0.16 0.35 -0.26 -0.55 8.37 8.07 1ufnA12 LEU 33 HA 0.04 0.14 0.52 -0.75 4.35 4.29 1ufnA12 LEU 33 HB2 0.20 -0.06 -0.14 -0.04 1.64 1.60 1ufnA12 LEU 33 HB3 0.43 0.04 0.01 -0.04 1.64 2.07 1ufnA12 LEU 33 HG 0.06 0.05 -0.19 -0.04 1.64 1.52 1ufnA12 LEU 33 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.67 1ufnA12 LEU 33 HD23 0.26 -0.02 -0.13 -0.04 0.89 0.96 1ufnA12 LYS 34 H 0.19 0.61 -0.03 -0.55 8.42 8.65 1ufnA12 LYS 34 HA 0.17 -0.01 0.35 -0.75 4.32 4.08 1ufnA12 LYS 34 HB2 0.09 0.10 0.12 -0.04 1.87 2.14 1ufnA12 LYS 34 HB3 0.11 -0.01 -0.00 -0.04 1.79 1.85 1ufnA12 LYS 34 HG2 0.36 -0.05 -0.02 -0.04 1.46 1.71 1ufnA12 LYS 34 HG3 0.39 0.11 0.04 -0.04 1.46 1.96 1ufnA12 LYS 34 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1ufnA12 LYS 34 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.65 1ufnA12 LYS 34 HE2 -0.26 -0.00 -0.14 -0.04 2.99 2.54 1ufnA12 LYS 34 HE3 -0.19 -0.18 -0.65 -0.04 2.99 1.93 1ufnA12 GLN 35 H 0.03 0.16 -0.39 -0.55 8.47 7.73 1ufnA12 GLN 35 HA 0.01 0.03 0.37 -0.75 4.36 4.01 1ufnA12 GLN 35 HB2 -0.03 0.09 0.07 -0.04 2.15 2.24 1ufnA12 GLN 35 HB3 -0.03 -0.04 -0.02 -0.04 2.02 1.89 1ufnA12 GLN 35 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 1ufnA12 GLN 35 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 1ufnA12 GLN 35 HE21 -0.09 -0.02 0.01 -0.04 6.97 6.83 1ufnA12 GLN 35 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 1ufnA12 GLY 36 H -0.01 0.27 -0.20 -0.55 8.43 7.93 1ufnA12 GLY 36 HA2 -0.02 0.15 0.41 -0.51 4.01 4.03 1ufnA12 GLY 36 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 1ufnA12 ALA 37 H -0.06 0.25 0.13 -0.55 8.40 8.17 1ufnA12 ALA 37 HA -0.25 0.15 0.58 -0.75 4.34 4.07 1ufnA12 ALA 37 HB3 -0.28 0.02 0.15 -0.04 1.41 1.25 1ufnA12 SER 38 H -0.09 0.02 -0.76 -0.55 8.46 7.08 1ufnA12 SER 38 HA -0.10 0.12 0.86 -0.75 4.49 4.62 1ufnA12 SER 38 HB2 -0.05 -0.00 -0.02 -0.04 3.95 3.83 1ufnA12 SER 38 HB3 -0.05 0.05 -0.06 -0.04 3.93 3.83 1ufnA12 LYS 39 H -0.08 0.15 -0.07 -0.55 8.42 7.87 1ufnA12 LYS 39 HA -0.06 0.10 0.55 -0.75 4.32 4.16 1ufnA12 LYS 39 HB2 -0.07 0.20 0.06 -0.04 1.87 2.01 1ufnA12 LYS 39 HB3 -0.10 0.02 0.03 -0.04 1.79 1.71 1ufnA12 LYS 39 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.30 1ufnA12 LYS 39 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.32 1ufnA12 LYS 39 HD2 -0.09 0.01 0.01 -0.04 1.69 1.57 1ufnA12 LYS 39 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1ufnA12 LYS 39 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.81 1ufnA12 LYS 39 HE3 -0.09 0.05 0.02 -0.04 2.99 2.93 1ufnA12 LYS 40 H -0.06 0.16 0.05 -0.55 8.42 8.02 1ufnA12 LYS 40 HA 0.05 -0.04 -0.08 -0.75 4.32 3.50 1ufnA12 LYS 40 HB2 -0.03 0.06 0.05 -0.04 1.87 1.91 1ufnA12 LYS 40 HB3 0.20 -0.07 -0.51 -0.04 1.79 1.38 1ufnA12 LYS 40 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1ufnA12 LYS 40 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1ufnA12 LYS 40 HD2 0.10 0.43 -0.16 -0.04 1.69 2.02 1ufnA12 LYS 40 HD3 0.05 -0.28 -0.08 -0.04 1.68 1.33 1ufnA12 LYS 40 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 1ufnA12 LYS 40 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1ufnA12 CYS 41 H 0.06 0.18 0.21 -0.55 8.50 8.41 1ufnA12 CYS 41 HA 0.19 0.22 0.87 -0.75 4.58 5.11 1ufnA12 CYS 41 HB2 0.17 -0.16 -0.04 -0.04 2.97 2.89 1ufnA12 CYS 41 HB3 0.03 0.20 -0.35 -0.04 2.97 2.81 1ufnA12 ILE 42 H 0.08 0.25 0.20 -0.55 8.25 8.23 1ufnA12 ILE 42 HA -0.07 0.31 0.62 -0.75 4.18 4.29 1ufnA12 ILE 42 HB -0.20 0.06 0.10 -0.04 1.89 1.81 1ufnA12 ILE 42 HG12 -0.28 0.01 -0.20 -0.04 1.49 0.99 1ufnA12 ILE 42 HG13 -0.11 -0.09 -0.10 -0.04 1.21 0.87 1ufnA12 ILE 42 HG23 -1.54 -0.01 -0.32 -0.04 0.93 -0.98 1ufnA12 ILE 42 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.59 1ufnA12 GLN 43 H -0.18 0.85 0.35 -0.55 8.47 8.95 1ufnA12 GLN 43 HA -0.54 0.19 0.67 -0.75 4.36 3.92 1ufnA12 GLN 43 HB2 -2.39 -0.01 -0.01 -0.04 2.15 -0.30 1ufnA12 GLN 43 HB3 -0.59 -0.04 0.11 -0.04 2.02 1.46 1ufnA12 GLN 43 HG2 -0.63 0.03 -0.32 -0.04 2.40 1.43 1ufnA12 GLN 43 HG3 -1.81 0.07 -0.38 -0.04 2.39 0.23 1ufnA12 GLN 43 HE21 -0.70 0.25 0.05 -0.04 6.97 6.54 1ufnA12 GLN 43 HE22 -0.11 -0.10 -0.00 -0.04 7.69 7.44 1ufnA12 ASN 44 H -0.16 0.66 0.22 -0.55 8.53 8.69 1ufnA12 ASN 44 HA 0.02 0.20 0.73 -0.75 4.76 4.96 1ufnA12 ASN 44 HB2 0.07 0.04 0.25 -0.04 2.88 3.20 1ufnA12 ASN 44 HB3 0.10 0.01 0.07 -0.04 2.79 2.93 1ufnA12 ASN 44 HD21 0.04 0.06 0.00 -0.04 7.03 7.09 1ufnA12 ASN 44 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1ufnA12 GLU 45 H 0.02 0.45 0.31 -0.55 8.60 8.83 1ufnA12 GLU 45 HA -0.03 0.12 0.38 -0.75 4.29 4.00 1ufnA12 GLU 45 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 1ufnA12 GLU 45 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1ufnA12 GLU 45 HG2 0.02 0.06 0.16 -0.04 2.34 2.54 1ufnA12 GLU 45 HG3 0.00 -0.13 0.07 -0.04 2.34 2.24 1ufnA12 ALA 46 H -0.02 0.04 -0.35 -0.55 8.40 7.52 1ufnA12 ALA 46 HA -0.02 0.17 0.47 -0.75 4.34 4.21 1ufnA12 ALA 46 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1ufnA12 GLY 47 H -0.10 0.51 -0.77 -0.55 8.43 7.52 1ufnA12 GLY 47 HA2 -0.22 0.06 0.22 -0.51 4.01 3.56 1ufnA12 GLY 47 HA3 -0.09 0.10 0.46 -0.51 4.01 3.97 1ufnA12 ASP 48 H -0.08 -0.02 -0.89 -0.55 8.40 6.86 1ufnA12 ASP 48 HA 0.02 0.07 0.42 -0.75 4.63 4.38 1ufnA12 ASP 48 HB2 -0.00 0.05 -0.00 -0.04 2.71 2.72 1ufnA12 ASP 48 HB3 0.01 -0.06 -0.07 -0.04 2.70 2.53 1ufnA12 TRP 49 H 0.28 0.13 0.16 -0.55 7.97 7.99 1ufnA12 TRP 49 HA -0.05 0.17 0.52 -0.75 4.62 4.51 1ufnA12 TRP 49 HB2 -0.07 -0.04 0.04 -0.04 3.23 3.12 1ufnA12 TRP 49 HB3 -0.09 -0.05 -0.30 -0.04 3.23 2.75 1ufnA12 TRP 49 HD1 -0.08 -0.06 0.06 -0.04 7.22 7.11 1ufnA12 TRP 49 HE1 -0.13 -0.00 -0.00 -0.04 10.20 10.02 1ufnA12 TRP 49 HE3 -0.19 -0.20 -0.62 -0.04 7.59 6.54 1ufnA12 TRP 49 HZ2 -0.44 -0.02 -0.03 -0.04 7.44 6.92 1ufnA12 TRP 49 HZ3 -0.71 0.08 0.09 -0.04 7.13 6.56 1ufnA12 TRP 49 HH2 -2.72 -0.05 -0.02 -0.04 7.19 4.37 1ufnA12 LEU 50 H 0.13 0.65 0.13 -0.55 8.37 8.74 1ufnA12 LEU 50 HA 0.11 0.16 0.91 -0.75 4.35 4.77 1ufnA12 LEU 50 HB2 0.20 0.03 0.03 -0.04 1.64 1.85 1ufnA12 LEU 50 HB3 0.15 -0.16 -0.03 -0.04 1.64 1.56 1ufnA12 LEU 50 HG 0.17 -0.00 -0.17 -0.04 1.64 1.59 1ufnA12 LEU 50 HD13 0.08 0.01 -0.30 -0.04 0.93 0.68 1ufnA12 LEU 50 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 1ufnA12 THR 51 H 0.06 0.17 0.14 -0.55 8.28 8.09 1ufnA12 THR 51 HA -0.02 0.27 0.31 -0.75 4.39 4.19 1ufnA12 THR 51 HB -0.05 0.22 -0.04 -0.04 4.32 4.41 1ufnA12 THR 51 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 1ufnA12 VAL 52 H -0.17 0.37 0.07 -0.55 8.24 7.96 1ufnA12 VAL 52 HA -0.19 0.00 0.29 -0.75 4.13 3.47 1ufnA12 VAL 52 HB -0.46 0.23 0.19 -0.04 2.12 2.03 1ufnA12 VAL 52 HG13 -1.45 -0.02 0.01 -0.04 0.97 -0.53 1ufnA12 VAL 52 HG23 -0.74 -0.04 0.14 -0.04 0.95 0.26 1ufnA12 LYS 53 H -0.06 -0.07 -0.86 -0.55 8.42 6.88 1ufnA12 LYS 53 HA 0.05 0.21 0.67 -0.75 4.32 4.50 1ufnA12 LYS 53 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1ufnA12 LYS 53 HB3 -0.00 -0.10 0.09 -0.04 1.79 1.74 1ufnA12 LYS 53 HG2 0.03 -0.06 -0.21 -0.04 1.46 1.18 1ufnA12 LYS 53 HG3 0.03 0.13 0.03 -0.04 1.46 1.61 1ufnA12 LYS 53 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1ufnA12 LYS 53 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1ufnA12 LYS 53 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1ufnA12 LYS 53 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1ufnA12 GLU 54 H 0.03 0.01 0.04 -0.55 8.60 8.13 1ufnA12 GLU 54 HA 0.04 0.07 0.37 -0.75 4.29 4.01 1ufnA12 GLU 54 HB2 0.07 -0.21 0.26 -0.04 2.09 2.16 1ufnA12 GLU 54 HB3 0.08 0.09 0.00 -0.04 1.99 2.12 1ufnA12 GLU 54 HG2 0.03 0.01 0.10 -0.04 2.34 2.44 1ufnA12 GLU 54 HG3 0.04 -0.01 0.12 -0.04 2.34 2.44 1ufnA12 PHE 55 H 0.20 0.39 -0.29 -0.55 8.34 8.09 1ufnA12 PHE 55 HA 0.02 0.02 0.19 -0.75 4.62 4.09 1ufnA12 PHE 55 HB2 0.03 0.02 -0.18 -0.04 3.15 2.99 1ufnA12 PHE 55 HB3 0.04 0.09 -0.23 -0.04 3.06 2.92 1ufnA12 PHE 55 HD2 0.06 0.04 -0.22 -0.04 7.28 7.11 1ufnA12 PHE 55 HE2 0.05 -0.03 -0.51 -0.04 7.38 6.85 1ufnA12 PHE 55 HZ 0.04 0.11 -0.46 -0.04 7.32 6.96 1ufnA12 LEU 56 H 0.12 0.30 -0.73 -0.55 8.37 7.51 1ufnA12 LEU 56 HA -0.11 0.01 0.35 -0.75 4.35 3.83 1ufnA12 LEU 56 HB2 0.04 0.10 0.00 -0.04 1.64 1.74 1ufnA12 LEU 56 HB3 0.04 -0.08 -0.17 -0.04 1.64 1.39 1ufnA12 LEU 56 HG 0.14 0.17 0.14 -0.04 1.64 2.04 1ufnA12 LEU 56 HD13 0.17 -0.03 0.00 -0.04 0.93 1.03 1ufnA12 LEU 56 HD23 0.25 -0.08 -0.07 -0.04 0.89 0.95 1ufnA12 ASN 57 H 0.01 0.53 0.06 -0.55 8.53 8.58 1ufnA12 ASN 57 HA -0.01 -0.17 0.40 -0.75 4.76 4.23 1ufnA12 ASN 57 HB2 0.01 0.12 0.20 -0.04 2.88 3.18 1ufnA12 ASN 57 HB3 0.00 0.02 -0.03 -0.04 2.79 2.74 1ufnA12 ASN 57 HD21 0.02 0.13 -0.10 -0.04 7.03 7.05 1ufnA12 ASN 57 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1ufnA12 GLU 58 H -0.05 0.45 -0.45 -0.55 8.60 8.00 1ufnA12 GLU 58 HA -0.03 0.02 0.31 -0.75 4.29 3.83 1ufnA12 GLU 58 HB2 -0.13 0.27 0.08 -0.04 2.09 2.27 1ufnA12 GLU 58 HB3 -0.08 -0.01 -0.07 -0.04 1.99 1.78 1ufnA12 GLU 58 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1ufnA12 GLU 58 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16 1ufnA12 GLY 59 H -0.16 0.34 -0.25 -0.55 8.43 7.81 1ufnA12 GLY 59 HA2 -0.09 0.04 0.69 -0.51 4.01 4.14 1ufnA12 GLY 59 HA3 -0.13 0.15 0.38 -0.51 4.01 3.90 1ufnA12 GLY 60 H -0.06 0.48 0.12 -0.55 8.43 8.43 1ufnA12 GLY 60 HA2 -0.02 0.04 0.31 -0.51 4.01 3.82 1ufnA12 GLY 60 HA3 -0.02 0.23 0.97 -0.51 4.01 4.68 1ufnA12 ARG 61 H -0.03 0.35 0.02 -0.55 8.46 8.25 1ufnA12 ARG 61 HA 0.00 0.22 0.87 -0.75 4.34 4.68 1ufnA12 ARG 61 HB2 -0.01 0.02 0.00 -0.04 1.90 1.87 1ufnA12 ARG 61 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 1ufnA12 ARG 61 HG2 -0.01 0.06 -0.37 -0.04 1.67 1.31 1ufnA12 ARG 61 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 1ufnA12 ARG 61 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 1ufnA12 ARG 61 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 1ufnA12 ALA 62 H 0.00 0.11 -0.22 -0.55 8.40 7.74 1ufnA12 ALA 62 HA 0.03 0.09 0.28 -0.75 4.34 3.98 1ufnA12 ALA 62 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1ufnA12 THR 63 H 0.01 0.01 -0.41 -0.55 8.28 7.35 1ufnA12 THR 63 HA 0.02 0.04 0.31 -0.75 4.39 4.00 1ufnA12 THR 63 HB 0.01 0.00 -0.06 -0.04 4.32 4.24 1ufnA12 THR 63 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 1ufnA12 SER 64 H 0.02 0.03 -0.27 -0.55 8.46 7.70 1ufnA12 SER 64 HA 0.03 -0.08 0.34 -0.75 4.49 4.02 1ufnA12 SER 64 HB2 0.04 0.22 0.09 -0.04 3.95 4.26 1ufnA12 SER 64 HB3 0.04 -0.05 -0.09 -0.04 3.93 3.79 1ufnA12 LYS 65 H 0.04 -0.00 0.15 -0.55 8.42 8.05 1ufnA12 LYS 65 HA 0.08 0.25 0.68 -0.75 4.32 4.57 1ufnA12 LYS 65 HB2 0.03 -0.14 0.23 -0.04 1.87 1.95 1ufnA12 LYS 65 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1ufnA12 LYS 65 HG2 0.03 0.10 0.04 -0.04 1.46 1.59 1ufnA12 LYS 65 HG3 0.03 -0.03 0.05 -0.04 1.46 1.48 1ufnA12 LYS 65 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1ufnA12 LYS 65 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 1ufnA12 LYS 65 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1ufnA12 LYS 65 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 1ufnA12 ASP 66 H 0.03 0.08 0.12 -0.55 8.40 8.07 1ufnA12 ASP 66 HA 0.01 0.05 0.45 -0.75 4.63 4.39 1ufnA12 ASP 66 HB2 -0.05 -0.02 0.16 -0.04 2.71 2.76 1ufnA12 ASP 66 HB3 -0.14 -0.02 0.08 -0.04 2.70 2.58 1ufnA12 TRP 67 H 0.15 0.20 0.29 -0.55 7.97 8.07 1ufnA12 TRP 67 HA 0.05 0.17 0.49 -0.75 4.62 4.58 1ufnA12 TRP 67 HB2 0.08 0.02 0.07 -0.04 3.23 3.36 1ufnA12 TRP 67 HB3 0.05 0.19 0.11 -0.04 3.23 3.53 1ufnA12 TRP 67 HD1 0.02 0.12 0.13 -0.04 7.22 7.46 1ufnA12 TRP 67 HE1 0.00 0.05 0.04 -0.04 10.20 10.25 1ufnA12 TRP 67 HE3 0.07 0.00 -0.23 -0.04 7.59 7.40 1ufnA12 TRP 67 HZ2 -0.02 0.08 -0.02 -0.04 7.44 7.44 1ufnA12 TRP 67 HZ3 0.04 -0.01 -0.09 -0.04 7.13 7.02 1ufnA12 TRP 67 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.08 1ufnA12 LYS 68 H -1.08 0.10 -0.02 -0.55 8.42 6.87 1ufnA12 LYS 68 HA -0.46 0.12 0.42 -0.75 4.32 3.65 1ufnA12 LYS 68 HB2 -0.62 0.02 0.04 -0.04 1.87 1.27 1ufnA12 LYS 68 HB3 -0.45 -0.17 0.06 -0.04 1.79 1.19 1ufnA12 LYS 68 HG2 -1.38 0.02 -0.00 -0.04 1.46 0.05 1ufnA12 LYS 68 HG3 -2.88 -0.02 0.04 -0.04 1.46 -1.44 1ufnA12 LYS 68 HD2 -0.52 0.02 -0.01 -0.04 1.69 1.13 1ufnA12 LYS 68 HD3 -0.42 0.00 -0.10 -0.04 1.68 1.12 1ufnA12 LYS 68 HE2 -0.23 -0.02 -0.04 -0.04 2.99 2.66 1ufnA12 LYS 68 HE3 -0.35 -0.03 -0.01 -0.04 2.99 2.56 1ufnA12 GLY 69 H -0.17 0.05 -0.67 -0.55 8.43 7.10 1ufnA12 GLY 69 HA2 -0.06 0.07 0.56 -0.51 4.01 4.07 1ufnA12 GLY 69 HA3 -0.05 0.04 0.22 -0.51 4.01 3.70 1ufnA12 VAL 70 H 0.02 0.24 -0.07 -0.55 8.24 7.88 1ufnA12 VAL 70 HA 0.02 0.07 0.42 -0.75 4.13 3.88 1ufnA12 VAL 70 HB 0.04 -0.06 0.02 -0.04 2.12 2.08 1ufnA12 VAL 70 HG13 0.03 0.03 0.01 -0.04 0.97 1.01 1ufnA12 VAL 70 HG23 0.13 0.04 0.04 -0.04 0.95 1.13 1ufnA12 ILE 71 H 0.10 0.33 -0.28 -0.55 8.25 7.85 1ufnA12 ILE 71 HA 0.16 0.18 0.61 -0.75 4.18 4.37 1ufnA12 ILE 71 HB 0.23 -0.02 0.05 -0.04 1.89 2.11 1ufnA12 ILE 71 HG12 0.51 -0.04 -0.22 -0.04 1.49 1.69 1ufnA12 ILE 71 HG13 0.30 0.01 -0.07 -0.04 1.21 1.41 1ufnA12 ILE 71 HG23 0.29 -0.02 -0.23 -0.04 0.93 0.94 1ufnA12 ILE 71 HD13 0.62 -0.04 -0.13 -0.04 0.88 1.30 1ufnA12 ARG 72 H 0.11 0.62 0.31 -0.55 8.46 8.95 1ufnA12 ARG 72 HA 0.04 0.10 0.79 -0.75 4.34 4.50 1ufnA12 ARG 72 HB2 0.04 0.03 0.05 -0.04 1.90 1.97 1ufnA12 ARG 72 HB3 0.01 -0.09 -0.27 -0.04 1.80 1.41 1ufnA12 ARG 72 HG2 0.01 0.03 -0.26 -0.04 1.67 1.40 1ufnA12 ARG 72 HG3 0.03 0.14 -0.21 -0.04 1.67 1.58 1ufnA12 ARG 72 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1ufnA12 ARG 72 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1ufnA12 CYS 73 H 0.03 0.72 -0.00 -0.55 8.50 8.70 1ufnA12 CYS 73 HA 0.05 0.27 1.09 -0.75 4.58 5.23 1ufnA12 CYS 73 HB2 0.05 -0.10 -0.06 -0.04 2.97 2.83 1ufnA12 CYS 73 HB3 0.04 0.04 0.13 -0.04 2.97 3.13 1ufnA12 ASN 74 H 0.03 0.23 0.08 -0.55 8.53 8.32 1ufnA12 ASN 74 HA 0.02 0.05 0.32 -0.75 4.76 4.40 1ufnA12 ASN 74 HB2 0.02 0.24 0.19 -0.04 2.88 3.29 1ufnA12 ASN 74 HB3 0.02 0.01 0.22 -0.04 2.79 3.00 1ufnA12 ASN 74 HD21 0.04 0.00 0.06 -0.04 7.03 7.09 1ufnA12 ASN 74 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 1ufnA12 GLY 75 H 0.01 0.05 -0.34 -0.55 8.43 7.61 1ufnA12 GLY 75 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 1ufnA12 GLY 75 HA3 -0.02 0.18 0.54 -0.51 4.01 4.20 1ufnA12 GLU 76 H -0.02 0.33 -0.80 -0.55 8.60 7.57 1ufnA12 GLU 76 HA -0.14 0.14 0.94 -0.75 4.29 4.47 1ufnA12 GLU 76 HB2 -0.03 0.16 0.05 -0.04 2.09 2.23 1ufnA12 GLU 76 HB3 -0.09 -0.04 -0.05 -0.04 1.99 1.77 1ufnA12 GLU 76 HG2 -0.18 -0.02 -0.06 -0.04 2.34 2.03 1ufnA12 GLU 76 HG3 -0.27 0.04 -0.12 -0.04 2.34 1.95 1ufnA12 THR 77 H -0.05 0.17 0.14 -0.55 8.28 7.99 1ufnA12 THR 77 HA 0.01 0.21 0.61 -0.75 4.39 4.46 1ufnA12 THR 77 HB -0.03 0.25 0.26 -0.04 4.32 4.76 1ufnA12 THR 77 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 1ufnA12 LEU 78 H -0.02 0.54 0.31 -0.55 8.37 8.65 1ufnA12 LEU 78 HA 0.01 0.09 0.39 -0.75 4.35 4.09 1ufnA12 LEU 78 HB2 -0.23 -0.07 0.20 -0.04 1.64 1.50 1ufnA12 LEU 78 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.50 1ufnA12 LEU 78 HG 0.05 0.16 0.02 -0.04 1.64 1.83 1ufnA12 LEU 78 HD13 0.19 -0.03 -0.07 -0.04 0.93 0.98 1ufnA12 LEU 78 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1ufnA12 ARG 79 H -0.12 0.26 -0.17 -0.55 8.46 7.88 1ufnA12 ARG 79 HA -0.12 0.08 0.34 -0.75 4.34 3.89 1ufnA12 ARG 79 HB2 -0.17 -0.05 -0.00 -0.04 1.90 1.64 1ufnA12 ARG 79 HB3 -0.08 0.02 -0.03 -0.04 1.80 1.67 1ufnA12 ARG 79 HG2 -0.08 0.01 -0.08 -0.04 1.67 1.48 1ufnA12 ARG 79 HG3 -0.06 0.04 -0.37 -0.04 1.67 1.25 1ufnA12 ARG 79 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.12 1ufnA12 ARG 79 HD3 -0.10 -0.02 0.06 -0.04 3.22 3.11 1ufnA12 HIS 80 H 0.06 0.12 -0.40 -0.55 8.41 7.65 1ufnA12 HIS 80 HA -0.03 0.05 0.37 -0.75 4.63 4.26 1ufnA12 HIS 80 HB2 -0.03 -0.08 0.10 -0.04 3.26 3.22 1ufnA12 HIS 80 HB3 -0.02 0.16 0.02 -0.04 3.20 3.32 1ufnA12 HIS 80 HD2 -0.01 0.03 -0.26 -0.04 6.97 6.68 1ufnA12 HIS 80 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 1ufnA12 LEU 81 H 0.09 0.47 -0.22 -0.55 8.37 8.16 1ufnA12 LEU 81 HA 0.09 0.09 0.37 -0.75 4.35 4.14 1ufnA12 LEU 81 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 1ufnA12 LEU 81 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.50 1ufnA12 LEU 81 HG 0.06 0.12 -0.10 -0.04 1.64 1.68 1ufnA12 LEU 81 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1ufnA12 LEU 81 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1ufnA12 GLU 82 H -0.01 0.53 -0.13 -0.55 8.60 8.44 1ufnA12 GLU 82 HA 0.00 0.08 0.42 -0.75 4.29 4.04 1ufnA12 GLU 82 HB2 -0.05 -0.07 0.01 -0.04 2.09 1.94 1ufnA12 GLU 82 HB3 -0.06 0.09 0.12 -0.04 1.99 2.11 1ufnA12 GLU 82 HG2 -0.03 0.10 -0.03 -0.04 2.34 2.35 1ufnA12 GLU 82 HG3 -0.06 -0.01 -0.10 -0.04 2.34 2.13 1ufnA12 GLN 83 H -0.07 0.48 -0.19 -0.55 8.47 8.15 1ufnA12 GLN 83 HA -0.06 0.02 0.40 -0.75 4.36 3.98 1ufnA12 GLN 83 HB2 -0.19 0.16 0.14 -0.04 2.15 2.22 1ufnA12 GLN 83 HB3 -0.12 -0.04 0.04 -0.04 2.02 1.86 1ufnA12 GLN 83 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.28 1ufnA12 GLN 83 HG3 -0.10 0.25 0.06 -0.04 2.39 2.55 1ufnA12 GLN 83 HE21 -0.07 -0.04 -0.10 -0.04 6.97 6.71 1ufnA12 GLN 83 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.52 1ufnA12 LYS 84 H -0.06 0.33 -0.36 -0.55 8.42 7.78 1ufnA12 LYS 84 HA -0.04 0.08 0.57 -0.75 4.32 4.18 1ufnA12 LYS 84 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1ufnA12 LYS 84 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 1ufnA12 LYS 84 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 1ufnA12 LYS 84 HG3 -0.15 -0.02 -0.03 -0.04 1.46 1.22 1ufnA12 LYS 84 HD2 0.06 -0.06 -0.04 -0.04 1.69 1.61 1ufnA12 LYS 84 HD3 0.18 0.02 -0.09 -0.04 1.68 1.75 1ufnA12 LYS 84 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.05 1ufnA12 LYS 84 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 1ufnA12 GLY 85 H -0.02 0.41 -0.76 -0.55 8.43 7.51 1ufnA12 GLY 85 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 1ufnA12 GLY 85 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 1ufnA12 LEU 86 H 0.02 0.55 -0.12 -0.55 8.37 8.27 1ufnA12 LEU 86 HA 0.03 0.18 0.75 -0.75 4.35 4.55 1ufnA12 LEU 86 HB2 0.04 -0.14 -0.01 -0.04 1.64 1.50 1ufnA12 LEU 86 HB3 0.03 -0.04 0.00 -0.04 1.64 1.60 1ufnA12 LEU 86 HG 0.03 0.05 -0.24 -0.04 1.64 1.44 1ufnA12 LEU 86 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 1ufnA12 LEU 86 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1ufnA12 LEU 87 H 0.04 0.12 -0.34 -0.55 8.37 7.65 1ufnA12 LEU 87 HA 0.12 0.20 0.80 -0.75 4.35 4.71 1ufnA12 LEU 87 HB2 0.06 0.03 -0.09 -0.04 1.64 1.60 1ufnA12 LEU 87 HB3 0.04 0.01 -0.08 -0.04 1.64 1.56 1ufnA12 LEU 87 HG 0.22 -0.32 0.02 -0.04 1.64 1.51 1ufnA12 LEU 87 HD13 0.14 0.03 -0.02 -0.04 0.93 1.05 1ufnA12 LEU 87 HD23 0.04 0.00 -0.07 -0.04 0.89 0.83 1ufnA12 PHE 88 H 0.48 0.08 0.09 -0.55 8.34 8.44 1ufnA12 PHE 88 HA 0.01 0.21 0.54 -0.75 4.62 4.63 1ufnA12 PHE 88 HB2 0.01 0.09 -0.02 -0.04 3.15 3.20 1ufnA12 PHE 88 HB3 0.01 0.03 0.02 -0.04 3.06 3.08 1ufnA12 PHE 88 HD2 0.03 0.05 -0.09 -0.04 7.28 7.23 1ufnA12 PHE 88 HE2 0.05 0.05 -0.06 -0.04 7.38 7.38 1ufnA12 PHE 88 HZ 0.05 0.09 0.02 -0.04 7.32 7.44 1ufnA12 SER 89 H -0.13 -0.07 -0.02 -0.55 8.46 7.70 1ufnA12 SER 89 HA -0.34 -0.09 0.23 -0.75 4.49 3.54 1ufnA12 SER 89 HB2 -0.10 -0.08 0.06 -0.04 3.95 3.78 1ufnA12 SER 89 HB3 -0.11 -0.08 -0.27 -0.04 3.93 3.42 1ufnA12 GLY 90 H -4.04 -0.15 -0.26 -0.55 8.43 3.43 1ufnA12 GLY 90 HA2 -0.21 -0.08 0.18 -0.51 4.01 3.40 1ufnA12 GLY 90 HA3 -0.26 0.18 0.49 -0.51 4.01 3.92 1ufnA12 PRO 91 HA 0.13 0.05 0.38 -0.51 4.44 4.48 1ufnA12 PRO 91 HB2 0.05 -0.03 0.12 -0.04 2.28 2.38 1ufnA12 PRO 91 HB3 0.09 -0.00 0.12 -0.04 2.02 2.18 1ufnA12 PRO 91 HG2 0.03 0.06 -0.02 -0.04 2.03 2.06 1ufnA12 PRO 91 HG3 0.06 0.06 0.06 -0.04 2.03 2.18 1ufnA12 PRO 91 HD2 0.02 0.17 0.18 -0.04 3.68 4.01 1ufnA12 PRO 91 HD3 0.16 0.01 0.17 -0.04 3.65 3.95 1ufnA12 SER 92 H 0.04 0.08 0.13 -0.55 8.46 8.17 1ufnA12 SER 92 HA 0.02 -0.00 0.30 -0.75 4.49 4.05 1ufnA12 SER 92 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1ufnA12 SER 92 HB3 0.01 -0.08 -0.11 -0.04 3.93 3.72 1ufnA12 SER 93 H 0.03 -0.06 -0.33 -0.55 8.46 7.56 1ufnA12 SER 93 HA -0.00 0.15 0.77 -0.75 4.49 4.65 1ufnA12 SER 93 HB2 -0.02 0.37 -0.02 -0.04 3.95 4.23 1ufnA12 SER 93 HB3 0.06 -0.14 0.03 -0.04 3.93 3.84 1ufnA12 GLY 94 H 0.00 0.17 0.05 -0.55 8.43 8.10 1ufnA12 GLY 94 HA2 0.01 0.08 0.13 -0.51 4.01 3.73 1ufnA12 GLY 94 HA3 0.01 0.13 0.35 -0.51 4.01 3.99