============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 21 1.000 -3.224 -4.924 -0.549 -99.200 -91.000 PHE 28 1.000 -11.799 -5.216 -6.890 -99.200 -91.000 PHE 33 1.000 -7.400 5.345 0.683 -99.200 -91.000 TYR 79 0.840 -3.550 -10.671 -2.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k1cA15 VAL 2 HA -0.00 -0.03 0.17 -0.75 4.13 3.51 1k1cA15 VAL 2 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1k1cA15 VAL 2 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1k1cA15 VAL 2 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 1k1cA15 GLN 3 H 0.02 0.21 0.16 -0.55 8.47 8.32 1k1cA15 GLN 3 HA 0.04 0.21 1.09 -0.75 4.36 4.94 1k1cA15 GLN 3 HB2 0.11 -0.01 0.04 -0.04 2.15 2.25 1k1cA15 GLN 3 HB3 0.06 0.02 -0.00 -0.04 2.02 2.06 1k1cA15 GLN 3 HG2 0.11 0.03 -0.09 -0.04 2.40 2.40 1k1cA15 GLN 3 HG3 0.24 -0.05 -0.10 -0.04 2.39 2.44 1k1cA15 GLN 3 HE21 0.04 0.02 -0.17 -0.04 6.97 6.82 1k1cA15 GLN 3 HE22 0.00 0.01 -0.10 -0.04 7.69 7.56 1k1cA15 GLN 4 H 0.03 0.29 0.20 -0.55 8.47 8.44 1k1cA15 GLN 4 HA 0.01 0.12 0.38 -0.75 4.36 4.12 1k1cA15 GLN 4 HB2 -0.03 -0.09 -0.16 -0.04 2.15 1.83 1k1cA15 GLN 4 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1k1cA15 GLN 4 HG2 -0.01 0.22 -0.59 -0.04 2.40 1.98 1k1cA15 GLN 4 HG3 -0.02 -0.14 -0.06 -0.04 2.39 2.13 1k1cA15 GLN 4 HE21 -0.00 -0.05 0.07 -0.04 6.97 6.94 1k1cA15 GLN 4 HE22 0.00 0.25 0.14 -0.04 7.69 8.04 1k1cA15 LYS 5 H 0.01 0.32 0.14 -0.55 8.42 8.34 1k1cA15 LYS 5 HA 0.03 0.33 0.65 -0.75 4.32 4.58 1k1cA15 LYS 5 HB2 0.04 -0.07 -0.54 -0.04 1.87 1.26 1k1cA15 LYS 5 HB3 0.07 -0.01 -0.35 -0.04 1.79 1.45 1k1cA15 LYS 5 HG2 0.03 0.02 -0.22 -0.04 1.46 1.25 1k1cA15 LYS 5 HG3 0.03 -0.07 -0.23 -0.04 1.46 1.14 1k1cA15 LYS 5 HD2 0.02 0.02 -0.07 -0.04 1.69 1.61 1k1cA15 LYS 5 HD3 0.02 -0.04 -0.37 -0.04 1.68 1.25 1k1cA15 LYS 5 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1k1cA15 LYS 5 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1k1cA15 VAL 6 H 0.03 0.72 0.15 -0.55 8.24 8.59 1k1cA15 VAL 6 HA 0.02 0.11 0.75 -0.75 4.13 4.25 1k1cA15 VAL 6 HB 0.03 0.07 0.09 -0.04 2.12 2.27 1k1cA15 VAL 6 HG13 0.02 0.05 -0.07 -0.04 0.97 0.93 1k1cA15 VAL 6 HG23 0.01 -0.03 -0.29 -0.04 0.95 0.60 1k1cA15 GLU 7 H 0.01 0.15 0.06 -0.55 8.60 8.28 1k1cA15 GLU 7 HA 0.01 0.04 0.72 -0.75 4.29 4.31 1k1cA15 GLU 7 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 1k1cA15 GLU 7 HB3 0.01 0.05 -0.19 -0.04 1.99 1.82 1k1cA15 GLU 7 HG2 0.01 -0.07 -0.14 -0.04 2.34 2.11 1k1cA15 GLU 7 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.08 1k1cA15 VAL 8 H -0.00 0.56 0.13 -0.55 8.24 8.38 1k1cA15 VAL 8 HA -0.00 0.19 0.83 -0.75 4.13 4.39 1k1cA15 VAL 8 HB -0.01 0.14 0.02 -0.04 2.12 2.23 1k1cA15 VAL 8 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1k1cA15 VAL 8 HG23 -0.06 -0.04 -0.41 -0.04 0.95 0.40 1k1cA15 ARG 9 H -0.01 0.26 0.09 -0.55 8.46 8.26 1k1cA15 ARG 9 HA -0.01 0.14 0.55 -0.75 4.34 4.26 1k1cA15 ARG 9 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.88 1k1cA15 ARG 9 HB3 -0.01 0.07 0.21 -0.04 1.80 2.02 1k1cA15 ARG 9 HG2 -0.01 -0.06 -0.30 -0.04 1.67 1.25 1k1cA15 ARG 9 HG3 -0.01 0.07 -0.17 -0.04 1.67 1.52 1k1cA15 ARG 9 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.17 1k1cA15 ARG 9 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1k1cA15 LEU 10 H -0.03 0.82 0.18 -0.55 8.37 8.80 1k1cA15 LEU 10 HA -0.07 -0.00 0.21 -0.75 4.35 3.74 1k1cA15 LEU 10 HB2 -0.04 0.10 0.19 -0.04 1.64 1.84 1k1cA15 LEU 10 HB3 -0.03 -0.04 0.29 -0.04 1.64 1.82 1k1cA15 LEU 10 HG -0.04 -0.14 -0.35 -0.04 1.64 1.07 1k1cA15 LEU 10 HD13 -0.14 0.04 -0.01 -0.04 0.93 0.78 1k1cA15 LEU 10 HD23 -0.03 0.07 -0.27 -0.04 0.89 0.62 1k1cA15 LYS 11 H -0.04 0.43 0.60 -0.55 8.42 8.86 1k1cA15 LYS 11 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1k1cA15 LYS 11 HB2 -0.02 0.14 -0.00 -0.04 1.87 1.94 1k1cA15 LYS 11 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 1k1cA15 LYS 11 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.23 1k1cA15 LYS 11 HG3 -0.03 0.03 -0.34 -0.04 1.46 1.07 1k1cA15 LYS 11 HD2 -0.03 0.08 -0.77 -0.04 1.69 0.93 1k1cA15 LYS 11 HD3 -0.05 -0.12 -0.76 -0.04 1.68 0.70 1k1cA15 LYS 11 HE2 -0.07 -0.19 -0.45 -0.04 2.99 2.24 1k1cA15 LYS 11 HE3 -0.03 0.41 -0.50 -0.04 2.99 2.83 1k1cA15 THR 12 H -0.03 0.58 0.16 -0.55 8.28 8.44 1k1cA15 THR 12 HA 0.01 0.02 0.31 -0.75 4.39 3.98 1k1cA15 THR 12 HB -0.04 -0.10 0.03 -0.04 4.32 4.17 1k1cA15 THR 12 HG23 0.11 -0.02 -0.20 -0.04 1.22 1.07 1k1cA15 GLY 13 H -0.04 0.04 -0.44 -0.55 8.43 7.45 1k1cA15 GLY 13 HA2 -0.02 0.08 -0.10 -0.51 4.01 3.46 1k1cA15 GLY 13 HA3 -0.01 0.07 0.30 -0.51 4.01 3.87 1k1cA15 LEU 14 H -0.00 -0.12 -0.51 -0.55 8.37 7.19 1k1cA15 LEU 14 HA 0.07 -0.33 0.16 -0.75 4.35 3.50 1k1cA15 LEU 14 HB2 0.04 0.17 -0.93 -0.04 1.64 0.87 1k1cA15 LEU 14 HB3 0.09 -0.09 -0.23 -0.04 1.64 1.36 1k1cA15 LEU 14 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1k1cA15 LEU 14 HD13 0.33 -0.08 -0.06 -0.04 0.93 1.08 1k1cA15 LEU 14 HD23 -0.05 -0.10 0.02 -0.04 0.89 0.72 1k1cA15 GLN 15 H 0.04 -0.11 -0.09 -0.55 8.47 7.77 1k1cA15 GLN 15 HA 0.03 0.31 0.64 -0.75 4.36 4.58 1k1cA15 GLN 15 HB2 0.03 -0.24 0.20 -0.04 2.15 2.09 1k1cA15 GLN 15 HB3 0.02 0.01 0.04 -0.04 2.02 2.06 1k1cA15 GLN 15 HG2 0.02 0.14 -0.21 -0.04 2.40 2.31 1k1cA15 GLN 15 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 1k1cA15 GLN 15 HE21 0.01 0.66 0.04 -0.04 6.97 7.64 1k1cA15 GLN 15 HE22 0.01 -0.08 0.09 -0.04 7.69 7.67 1k1cA15 ALA 16 H 0.04 -0.15 0.16 -0.55 8.40 7.90 1k1cA15 ALA 16 HA 0.03 0.28 0.82 -0.75 4.34 4.71 1k1cA15 ALA 16 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1k1cA15 ARG 17 H 0.05 -0.07 0.16 -0.55 8.46 8.05 1k1cA15 ARG 17 HA 0.04 0.34 1.14 -0.75 4.34 5.11 1k1cA15 ARG 17 HB2 0.04 0.03 0.19 -0.04 1.90 2.13 1k1cA15 ARG 17 HB3 0.04 0.04 0.04 -0.04 1.80 1.88 1k1cA15 ARG 17 HG2 0.02 0.10 -0.13 -0.04 1.67 1.62 1k1cA15 ARG 17 HG3 0.03 -0.18 -0.43 -0.04 1.67 1.04 1k1cA15 ARG 17 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1k1cA15 ARG 17 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 1k1cA15 PRO 18 HA 0.22 0.12 0.37 -0.51 4.44 4.65 1k1cA15 PRO 18 HB2 0.17 0.06 -0.00 -0.04 2.28 2.47 1k1cA15 PRO 18 HB3 0.07 0.14 0.13 -0.04 2.02 2.32 1k1cA15 PRO 18 HG2 0.09 -0.11 0.06 -0.04 2.03 2.04 1k1cA15 PRO 18 HG3 0.04 0.21 0.10 -0.04 2.03 2.34 1k1cA15 PRO 18 HD2 0.06 -0.25 0.32 -0.04 3.68 3.76 1k1cA15 PRO 18 HD3 0.05 0.28 0.23 -0.04 3.65 4.17 1k1cA15 ALA 19 H 0.13 0.04 -0.32 -0.55 8.40 7.69 1k1cA15 ALA 19 HA 0.24 0.10 0.43 -0.75 4.34 4.35 1k1cA15 ALA 19 HB3 0.11 0.00 -0.17 -0.04 1.41 1.31 1k1cA15 ALA 20 H 0.10 0.25 -0.33 -0.55 8.40 7.87 1k1cA15 ALA 20 HA 0.01 0.07 0.43 -0.75 4.34 4.10 1k1cA15 ALA 20 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 1k1cA15 LEU 21 H 0.10 0.46 -0.17 -0.55 8.37 8.21 1k1cA15 LEU 21 HA 0.00 0.08 0.43 -0.75 4.35 4.11 1k1cA15 LEU 21 HB2 0.11 0.05 -0.02 -0.04 1.64 1.73 1k1cA15 LEU 21 HB3 0.30 0.02 0.08 -0.04 1.64 2.00 1k1cA15 LEU 21 HG 0.13 0.00 -0.04 -0.04 1.64 1.70 1k1cA15 LEU 21 HD13 0.24 -0.00 -0.15 -0.04 0.93 0.98 1k1cA15 LEU 21 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1k1cA15 PHE 22 H 0.14 0.52 -0.38 -0.55 8.34 8.07 1k1cA15 PHE 22 HA -1.14 -0.01 0.40 -0.75 4.62 3.11 1k1cA15 PHE 22 HB2 -0.32 -0.06 0.13 -0.04 3.15 2.86 1k1cA15 PHE 22 HB3 -0.08 0.32 0.34 -0.04 3.06 3.60 1k1cA15 PHE 22 HD2 -0.18 0.12 0.07 -0.04 7.28 7.25 1k1cA15 PHE 22 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.15 1k1cA15 PHE 22 HZ -0.02 -0.06 -0.18 -0.04 7.32 7.02 1k1cA15 VAL 23 H -0.33 0.62 0.01 -0.55 8.24 7.99 1k1cA15 VAL 23 HA -0.98 -0.05 0.26 -0.75 4.13 2.61 1k1cA15 VAL 23 HB -0.25 -0.04 0.17 -0.04 2.12 1.96 1k1cA15 VAL 23 HG13 -0.01 0.04 0.01 -0.04 0.97 0.98 1k1cA15 VAL 23 HG23 -0.13 0.07 -0.08 -0.04 0.95 0.77 1k1cA15 GLN 24 H -0.21 0.71 -0.29 -0.55 8.47 8.14 1k1cA15 GLN 24 HA -0.15 -0.00 0.43 -0.75 4.36 3.89 1k1cA15 GLN 24 HB2 -0.09 -0.05 0.08 -0.04 2.15 2.05 1k1cA15 GLN 24 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 1k1cA15 GLN 24 HG2 -0.04 -0.10 -0.02 -0.04 2.40 2.20 1k1cA15 GLN 24 HG3 -0.08 0.18 0.23 -0.04 2.39 2.68 1k1cA15 GLN 24 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.75 1k1cA15 GLN 24 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.52 1k1cA15 GLU 25 H -0.28 0.51 -0.29 -0.55 8.60 8.00 1k1cA15 GLU 25 HA -0.21 0.07 0.66 -0.75 4.29 4.04 1k1cA15 GLU 25 HB2 -0.27 0.12 0.18 -0.04 2.09 2.07 1k1cA15 GLU 25 HB3 -0.10 -0.07 -0.03 -0.04 1.99 1.75 1k1cA15 GLU 25 HG2 -0.14 0.35 0.06 -0.04 2.34 2.57 1k1cA15 GLU 25 HG3 -0.17 -0.09 -0.05 -0.04 2.34 1.99 1k1cA15 ALA 26 H -0.30 0.60 -0.05 -0.55 8.40 8.11 1k1cA15 ALA 26 HA 0.25 -0.05 0.38 -0.75 4.34 4.16 1k1cA15 ALA 26 HB3 -0.27 0.06 0.08 -0.04 1.41 1.24 1k1cA15 ASN 27 H -0.17 0.67 -0.12 -0.55 8.53 8.37 1k1cA15 ASN 27 HA -0.07 0.03 0.25 -0.75 4.76 4.21 1k1cA15 ASN 27 HB2 -0.14 -0.08 0.24 -0.04 2.88 2.86 1k1cA15 ASN 27 HB3 -0.10 0.04 -0.12 -0.04 2.79 2.57 1k1cA15 ASN 27 HD21 -0.18 0.40 0.04 -0.04 7.03 7.24 1k1cA15 ASN 27 HD22 -0.12 0.28 0.04 -0.04 7.74 7.90 1k1cA15 ARG 28 H -0.16 0.36 -0.50 -0.55 8.46 7.61 1k1cA15 ARG 28 HA -0.15 -0.04 0.32 -0.75 4.34 3.70 1k1cA15 ARG 28 HB2 -0.31 0.07 0.38 -0.04 1.90 2.00 1k1cA15 ARG 28 HB3 -0.45 -0.11 0.03 -0.04 1.80 1.24 1k1cA15 ARG 28 HG2 -0.15 -0.08 0.09 -0.04 1.67 1.50 1k1cA15 ARG 28 HG3 -0.15 0.27 0.08 -0.04 1.67 1.83 1k1cA15 ARG 28 HD2 -0.10 -0.06 -0.02 -0.04 3.22 3.00 1k1cA15 ARG 28 HD3 -0.16 -0.05 0.01 -0.04 3.22 2.97 1k1cA15 PHE 29 H -0.06 0.36 -0.72 -0.55 8.34 7.37 1k1cA15 PHE 29 HA -0.04 0.08 0.70 -0.75 4.62 4.61 1k1cA15 PHE 29 HB2 -0.07 0.16 0.21 -0.04 3.15 3.41 1k1cA15 PHE 29 HB3 -0.04 -0.24 0.10 -0.04 3.06 2.84 1k1cA15 PHE 29 HD2 -0.06 0.13 0.11 -0.04 7.28 7.42 1k1cA15 PHE 29 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 1k1cA15 PHE 29 HZ -0.00 0.01 -0.11 -0.04 7.32 7.17 1k1cA15 THR 30 H 0.17 0.10 0.03 -0.55 8.28 8.03 1k1cA15 THR 30 HA 0.01 0.24 0.45 -0.75 4.39 4.33 1k1cA15 THR 30 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 1k1cA15 THR 30 HG23 0.02 0.14 0.00 -0.04 1.22 1.34 1k1cA15 SER 31 H 0.02 -0.10 0.11 -0.55 8.46 7.94 1k1cA15 SER 31 HA -0.05 -0.03 0.25 -0.75 4.49 3.90 1k1cA15 SER 31 HB2 -0.08 0.16 -0.14 -0.04 3.95 3.86 1k1cA15 SER 31 HB3 -0.10 -0.06 -0.42 -0.04 3.93 3.30 1k1cA15 ASP 32 H -0.10 0.60 -0.34 -0.55 8.40 8.01 1k1cA15 ASP 32 HA -0.24 0.12 0.69 -0.75 4.63 4.45 1k1cA15 ASP 32 HB2 -0.06 0.05 0.18 -0.04 2.71 2.84 1k1cA15 ASP 32 HB3 -0.13 0.01 0.26 -0.04 2.70 2.79 1k1cA15 VAL 33 H -0.34 0.34 0.18 -0.55 8.24 7.87 1k1cA15 VAL 33 HA -0.33 0.04 0.50 -0.75 4.13 3.59 1k1cA15 VAL 33 HB -0.24 -0.09 0.11 -0.04 2.12 1.86 1k1cA15 VAL 33 HG13 -0.10 0.10 -0.01 -0.04 0.97 0.92 1k1cA15 VAL 33 HG23 -0.14 0.08 -0.15 -0.04 0.95 0.70 1k1cA15 PHE 34 H -0.04 0.74 0.31 -0.55 8.34 8.80 1k1cA15 PHE 34 HA 0.05 -0.05 1.27 -0.75 4.62 5.12 1k1cA15 PHE 34 HB2 0.02 -0.06 0.00 -0.04 3.15 3.08 1k1cA15 PHE 34 HB3 0.03 0.03 0.10 -0.04 3.06 3.17 1k1cA15 PHE 34 HD2 0.01 0.00 -0.40 -0.04 7.28 6.86 1k1cA15 PHE 34 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 1k1cA15 PHE 34 HZ 0.00 0.01 -0.07 -0.04 7.32 7.22 1k1cA15 LEU 35 H 0.25 0.49 0.35 -0.55 8.37 8.91 1k1cA15 LEU 35 HA 0.12 0.33 0.59 -0.75 4.35 4.64 1k1cA15 LEU 35 HB2 0.19 0.01 -0.19 -0.04 1.64 1.62 1k1cA15 LEU 35 HB3 0.11 -0.04 0.03 -0.04 1.64 1.71 1k1cA15 LEU 35 HG 0.02 -0.06 -0.33 -0.04 1.64 1.23 1k1cA15 LEU 35 HD13 0.01 0.05 -0.40 -0.04 0.93 0.55 1k1cA15 LEU 35 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1k1cA15 GLU 36 H 0.06 0.54 -0.02 -0.55 8.60 8.63 1k1cA15 GLU 36 HA 0.03 0.25 -0.13 -0.75 4.29 3.68 1k1cA15 GLU 36 HB2 0.03 -0.10 0.17 -0.04 2.09 2.15 1k1cA15 GLU 36 HB3 0.01 0.11 -0.19 -0.04 1.99 1.88 1k1cA15 GLU 36 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.11 1k1cA15 GLU 36 HG3 0.08 0.22 -0.11 -0.04 2.34 2.49 1k1cA15 LYS 37 H 0.02 0.86 -0.13 -0.55 8.42 8.62 1k1cA15 LYS 37 HA 0.00 0.01 0.12 -0.75 4.32 3.71 1k1cA15 LYS 37 HB2 0.01 -0.03 0.23 -0.04 1.87 2.04 1k1cA15 LYS 37 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 1k1cA15 LYS 37 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.30 1k1cA15 LYS 37 HG3 0.02 0.14 0.05 -0.04 1.46 1.63 1k1cA15 LYS 37 HD2 0.01 0.42 0.21 -0.04 1.69 2.29 1k1cA15 LYS 37 HD3 0.01 -0.02 0.09 -0.04 1.68 1.71 1k1cA15 LYS 37 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1k1cA15 LYS 37 HE3 0.00 0.08 0.07 -0.04 2.99 3.10 1k1cA15 ASP 38 H 0.00 0.56 0.43 -0.55 8.40 8.85 1k1cA15 ASP 38 HA 0.00 0.07 0.41 -0.75 4.63 4.36 1k1cA15 ASP 38 HB2 0.00 0.14 -0.09 -0.04 2.71 2.72 1k1cA15 ASP 38 HB3 -0.00 0.00 0.25 -0.04 2.70 2.91 1k1cA15 GLY 39 H 0.01 0.37 -0.77 -0.55 8.43 7.49 1k1cA15 GLY 39 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 1k1cA15 GLY 39 HA3 -0.00 0.29 0.82 -0.51 4.01 4.61 1k1cA15 LYS 40 H 0.00 0.60 -0.64 -0.55 8.42 7.84 1k1cA15 LYS 40 HA -0.00 0.15 0.41 -0.75 4.32 4.12 1k1cA15 LYS 40 HB2 0.01 -0.17 0.26 -0.04 1.87 1.92 1k1cA15 LYS 40 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1k1cA15 LYS 40 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1k1cA15 LYS 40 HG3 0.00 0.43 0.04 -0.04 1.46 1.89 1k1cA15 LYS 40 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1k1cA15 LYS 40 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 1k1cA15 LYS 40 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1k1cA15 LYS 40 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1k1cA15 LYS 41 H -0.01 0.58 0.27 -0.55 8.42 8.70 1k1cA15 LYS 41 HA 0.04 0.42 0.81 -0.75 4.32 4.84 1k1cA15 LYS 41 HB2 -0.00 -0.09 -0.09 -0.04 1.87 1.65 1k1cA15 LYS 41 HB3 -0.06 0.09 0.09 -0.04 1.79 1.87 1k1cA15 LYS 41 HG2 0.06 -0.09 -0.12 -0.04 1.46 1.27 1k1cA15 LYS 41 HG3 -0.07 -0.02 -0.14 -0.04 1.46 1.20 1k1cA15 LYS 41 HD2 -0.24 0.03 -0.14 -0.04 1.69 1.30 1k1cA15 LYS 41 HD3 -0.22 0.00 -0.73 -0.04 1.68 0.69 1k1cA15 LYS 41 HE2 -1.11 0.00 -0.16 -0.04 2.99 1.68 1k1cA15 LYS 41 HE3 -1.93 -0.03 -0.20 -0.04 2.99 0.79 1k1cA15 VAL 42 H 0.11 0.42 0.39 -0.55 8.24 8.61 1k1cA15 VAL 42 HA 0.06 0.18 0.65 -0.75 4.13 4.26 1k1cA15 VAL 42 HB 0.05 0.16 -0.19 -0.04 2.12 2.11 1k1cA15 VAL 42 HG13 0.10 0.04 0.05 -0.04 0.97 1.13 1k1cA15 VAL 42 HG23 0.08 0.04 -0.22 -0.04 0.95 0.81 1k1cA15 ASN 43 H 0.19 0.18 0.06 -0.55 8.53 8.41 1k1cA15 ASN 43 HA 0.41 0.32 0.74 -0.75 4.76 5.48 1k1cA15 ASN 43 HB2 0.32 0.09 0.12 -0.04 2.88 3.37 1k1cA15 ASN 43 HB3 0.12 -0.15 0.24 -0.04 2.79 2.96 1k1cA15 ASN 43 HD21 -0.52 0.47 0.07 -0.04 7.03 7.01 1k1cA15 ASN 43 HD22 -0.24 -0.02 0.01 -0.04 7.74 7.45 1k1cA15 ALA 44 H 0.10 0.41 0.35 -0.55 8.40 8.71 1k1cA15 ALA 44 HA 0.20 -0.03 0.01 -0.75 4.34 3.77 1k1cA15 ALA 44 HB3 0.23 -0.03 -0.54 -0.04 1.41 1.02 1k1cA15 LYS 45 H -0.18 0.29 -0.29 -0.55 8.42 7.69 1k1cA15 LYS 45 HA -0.31 0.11 0.56 -0.75 4.32 3.93 1k1cA15 LYS 45 HB2 -0.17 0.10 0.08 -0.04 1.87 1.85 1k1cA15 LYS 45 HB3 -0.22 -0.06 0.11 -0.04 1.79 1.58 1k1cA15 LYS 45 HG2 -0.28 0.06 0.15 -0.04 1.46 1.35 1k1cA15 LYS 45 HG3 -0.14 0.04 -0.18 -0.04 1.46 1.14 1k1cA15 LYS 45 HD2 -0.18 0.38 0.40 -0.04 1.69 2.24 1k1cA15 LYS 45 HD3 -0.16 -0.04 0.09 -0.04 1.68 1.53 1k1cA15 LYS 45 HE2 -0.09 -0.07 -0.07 -0.04 2.99 2.72 1k1cA15 LYS 45 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1k1cA15 SER 46 H -0.04 0.35 -0.38 -0.55 8.46 7.84 1k1cA15 SER 46 HA -0.04 0.32 0.97 -0.75 4.49 4.98 1k1cA15 SER 46 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 1k1cA15 SER 46 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 1k1cA15 ILE 47 H 0.00 0.20 0.14 -0.55 8.25 8.04 1k1cA15 ILE 47 HA 0.02 0.12 0.35 -0.75 4.18 3.91 1k1cA15 ILE 47 HB 0.01 0.09 0.12 -0.04 1.89 2.06 1k1cA15 ILE 47 HG12 0.02 0.02 -0.11 -0.04 1.49 1.39 1k1cA15 ILE 47 HG13 0.01 0.06 -0.03 -0.04 1.21 1.22 1k1cA15 ILE 47 HG23 0.01 -0.02 0.12 -0.04 0.93 1.00 1k1cA15 ILE 47 HD13 0.02 0.02 -0.28 -0.04 0.88 0.60 1k1cA15 MET 48 H 0.03 0.09 -0.12 -0.55 8.47 7.92 1k1cA15 MET 48 HA 0.04 0.13 0.28 -0.75 4.52 4.21 1k1cA15 MET 48 HB2 0.04 0.05 0.10 -0.04 2.15 2.29 1k1cA15 MET 48 HB3 0.06 -0.06 0.10 -0.04 2.03 2.09 1k1cA15 MET 48 HG2 0.04 0.04 0.01 -0.04 2.63 2.68 1k1cA15 MET 48 HG3 0.05 -0.04 -0.14 -0.04 2.56 2.39 1k1cA15 MET 48 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.08 1k1cA15 GLY 49 H 0.07 0.32 -0.28 -0.55 8.43 8.00 1k1cA15 GLY 49 HA2 0.10 -0.06 0.22 -0.51 4.01 3.76 1k1cA15 GLY 49 HA3 0.12 0.02 -0.84 -0.51 4.01 2.80 1k1cA15 LEU 50 H 0.09 0.66 -0.15 -0.55 8.37 8.42 1k1cA15 LEU 50 HA 0.21 -0.03 0.22 -0.75 4.35 3.99 1k1cA15 LEU 50 HB2 0.07 0.22 -0.06 -0.04 1.64 1.83 1k1cA15 LEU 50 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 1k1cA15 LEU 50 HG 0.20 0.03 -0.35 -0.04 1.64 1.48 1k1cA15 LEU 50 HD13 0.04 -0.02 -0.24 -0.04 0.93 0.67 1k1cA15 LEU 50 HD23 0.09 -0.04 -0.43 -0.04 0.89 0.47 1k1cA15 MET 51 H 0.06 0.64 -0.13 -0.55 8.47 8.49 1k1cA15 MET 51 HA 0.04 0.19 0.30 -0.75 4.52 4.29 1k1cA15 MET 51 HB2 0.03 -0.07 0.05 -0.04 2.15 2.13 1k1cA15 MET 51 HB3 0.03 -0.01 0.03 -0.04 2.03 2.05 1k1cA15 MET 51 HG2 0.03 0.03 -0.20 -0.04 2.63 2.44 1k1cA15 MET 51 HG3 0.03 0.06 0.03 -0.04 2.56 2.64 1k1cA15 MET 51 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 1k1cA15 SER 52 H 0.05 0.42 -0.18 -0.55 8.46 8.20 1k1cA15 SER 52 HA 0.03 0.14 0.59 -0.75 4.49 4.49 1k1cA15 SER 52 HB2 0.04 -0.09 0.18 -0.04 3.95 4.04 1k1cA15 SER 52 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1k1cA15 LEU 53 H 0.05 0.18 0.10 -0.55 8.37 8.16 1k1cA15 LEU 53 HA 0.02 0.13 0.51 -0.75 4.35 4.26 1k1cA15 LEU 53 HB2 0.06 -0.08 0.18 -0.04 1.64 1.76 1k1cA15 LEU 53 HB3 0.03 -0.07 0.01 -0.04 1.64 1.58 1k1cA15 LEU 53 HG 0.03 0.27 -0.07 -0.04 1.64 1.83 1k1cA15 LEU 53 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1k1cA15 LEU 53 HD23 0.04 -0.06 -0.11 -0.04 0.89 0.71 1k1cA15 ALA 54 H 0.06 0.60 0.04 -0.55 8.40 8.56 1k1cA15 ALA 54 HA -0.03 -0.08 0.19 -0.75 4.34 3.67 1k1cA15 ALA 54 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1k1cA15 VAL 55 H 0.03 0.10 -1.03 -0.55 8.24 6.78 1k1cA15 VAL 55 HA 0.02 0.23 -0.22 -0.75 4.13 3.40 1k1cA15 VAL 55 HB 0.03 0.08 0.06 -0.04 2.12 2.24 1k1cA15 VAL 55 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1k1cA15 VAL 55 HG23 0.02 0.01 0.15 -0.04 0.95 1.09 1k1cA15 SER 56 H 0.00 0.52 -0.39 -0.55 8.46 8.04 1k1cA15 SER 56 HA 0.00 0.16 0.53 -0.75 4.49 4.42 1k1cA15 SER 56 HB2 -0.00 -0.13 0.20 -0.04 3.95 3.98 1k1cA15 SER 56 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 1k1cA15 THR 57 H -0.00 0.55 0.03 -0.55 8.28 8.30 1k1cA15 THR 57 HA -0.02 0.35 0.47 -0.75 4.39 4.44 1k1cA15 THR 57 HB -0.00 -0.07 0.10 -0.04 4.32 4.30 1k1cA15 THR 57 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1k1cA15 GLY 58 H -0.02 0.49 0.19 -0.55 8.43 8.55 1k1cA15 GLY 58 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.62 1k1cA15 GLY 58 HA3 -0.01 0.12 0.58 -0.51 4.01 4.19 1k1cA15 THR 59 H -0.01 0.33 0.17 -0.55 8.28 8.21 1k1cA15 THR 59 HA -0.01 0.23 1.09 -0.75 4.39 4.95 1k1cA15 THR 59 HB -0.00 0.09 -0.08 -0.04 4.32 4.29 1k1cA15 THR 59 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 1k1cA15 GLU 60 H -0.00 0.20 0.08 -0.55 8.60 8.33 1k1cA15 GLU 60 HA -0.01 0.46 0.56 -0.75 4.29 4.55 1k1cA15 GLU 60 HB2 -0.00 -0.04 0.21 -0.04 2.09 2.22 1k1cA15 GLU 60 HB3 -0.00 0.00 -0.06 -0.04 1.99 1.89 1k1cA15 GLU 60 HG2 -0.00 0.00 0.09 -0.04 2.34 2.39 1k1cA15 GLU 60 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 1k1cA15 VAL 61 H -0.01 0.73 0.41 -0.55 8.24 8.81 1k1cA15 VAL 61 HA 0.01 -0.03 0.44 -0.75 4.13 3.79 1k1cA15 VAL 61 HB 0.01 -0.11 -0.36 -0.04 2.12 1.62 1k1cA15 VAL 61 HG13 -0.01 0.06 -0.17 -0.04 0.97 0.81 1k1cA15 VAL 61 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.88 1k1cA15 THR 62 H 0.02 0.62 0.03 -0.55 8.28 8.41 1k1cA15 THR 62 HA 0.02 0.11 0.35 -0.75 4.39 4.12 1k1cA15 THR 62 HB 0.04 -0.10 0.10 -0.04 4.32 4.31 1k1cA15 THR 62 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.88 1k1cA15 LEU 63 H 0.04 0.80 0.33 -0.55 8.37 8.99 1k1cA15 LEU 63 HA 0.12 0.20 0.93 -0.75 4.35 4.85 1k1cA15 LEU 63 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 1k1cA15 LEU 63 HB3 0.07 0.07 0.31 -0.04 1.64 2.06 1k1cA15 LEU 63 HG 0.30 -0.07 -0.38 -0.04 1.64 1.44 1k1cA15 LEU 63 HD13 0.12 0.06 -0.27 -0.04 0.93 0.79 1k1cA15 LEU 63 HD23 0.37 0.09 0.05 -0.04 0.89 1.36 1k1cA15 ILE 64 H 0.13 0.72 0.36 -0.55 8.25 8.91 1k1cA15 ILE 64 HA 0.06 0.38 1.04 -0.75 4.18 4.91 1k1cA15 ILE 64 HB 0.28 -0.17 0.13 -0.04 1.89 2.09 1k1cA15 ILE 64 HG12 0.09 0.03 -0.31 -0.04 1.49 1.26 1k1cA15 ILE 64 HG13 0.12 0.09 -0.26 -0.04 1.21 1.12 1k1cA15 ILE 64 HG23 0.28 -0.00 -0.18 -0.04 0.93 0.99 1k1cA15 ILE 64 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.81 1k1cA15 ALA 65 H 0.00 0.64 0.22 -0.55 8.40 8.71 1k1cA15 ALA 65 HA -0.13 0.05 0.53 -0.75 4.34 4.03 1k1cA15 ALA 65 HB3 -0.15 0.08 -0.02 -0.04 1.41 1.27 1k1cA15 GLN 66 H -0.17 0.57 -0.29 -0.55 8.47 8.03 1k1cA15 GLN 66 HA 0.01 0.57 1.28 -0.75 4.36 5.47 1k1cA15 GLN 66 HB2 0.25 -0.11 0.02 -0.04 2.15 2.26 1k1cA15 GLN 66 HB3 0.10 0.24 0.27 -0.04 2.02 2.59 1k1cA15 GLN 66 HG2 0.08 0.05 -0.25 -0.04 2.40 2.24 1k1cA15 GLN 66 HG3 0.14 -0.04 -0.05 -0.04 2.39 2.40 1k1cA15 GLN 66 HE21 0.08 -0.09 0.24 -0.04 6.97 7.16 1k1cA15 GLN 66 HE22 0.19 0.00 0.06 -0.04 7.69 7.90 1k1cA15 GLY 67 H -0.05 0.41 -0.03 -0.55 8.43 8.21 1k1cA15 GLY 67 HA2 -0.02 0.26 0.47 -0.51 4.01 4.21 1k1cA15 GLY 67 HA3 -0.04 -0.17 0.48 -0.51 4.01 3.77 1k1cA15 GLU 68 H -0.01 0.17 0.15 -0.55 8.60 8.37 1k1cA15 GLU 68 HA -0.01 0.15 0.30 -0.75 4.29 3.98 1k1cA15 GLU 68 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1k1cA15 GLU 68 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 1k1cA15 GLU 68 HG2 0.00 -0.10 0.12 -0.04 2.34 2.32 1k1cA15 GLU 68 HG3 0.01 0.10 0.05 -0.04 2.34 2.45 1k1cA15 ASP 69 H -0.04 -0.12 -0.35 -0.55 8.40 7.34 1k1cA15 ASP 69 HA -0.06 0.30 0.86 -0.75 4.63 4.98 1k1cA15 ASP 69 HB2 -0.28 -0.05 0.07 -0.04 2.71 2.42 1k1cA15 ASP 69 HB3 -0.21 0.02 0.15 -0.04 2.70 2.62 1k1cA15 GLU 70 H -0.09 0.61 -0.27 -0.55 8.60 8.30 1k1cA15 GLU 70 HA -0.14 -0.14 0.13 -0.75 4.29 3.38 1k1cA15 GLU 70 HB2 -0.04 0.02 0.01 -0.04 2.09 2.04 1k1cA15 GLU 70 HB3 -0.05 0.27 0.30 -0.04 1.99 2.47 1k1cA15 GLU 70 HG2 -0.03 0.19 0.03 -0.04 2.34 2.48 1k1cA15 GLU 70 HG3 -0.06 -0.18 -0.05 -0.04 2.34 2.02 1k1cA15 GLN 71 H -0.08 0.24 0.03 -0.55 8.47 8.12 1k1cA15 GLN 71 HA -0.06 0.01 0.27 -0.75 4.36 3.83 1k1cA15 GLN 71 HB2 -0.04 0.05 0.10 -0.04 2.15 2.22 1k1cA15 GLN 71 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1k1cA15 GLN 71 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.36 1k1cA15 GLN 71 HG3 -0.03 0.02 -0.15 -0.04 2.39 2.18 1k1cA15 GLN 71 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1k1cA15 GLN 71 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 1k1cA15 GLU 72 H -0.18 0.28 -0.30 -0.55 8.60 7.85 1k1cA15 GLU 72 HA -0.10 0.03 0.39 -0.75 4.29 3.85 1k1cA15 GLU 72 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.03 1k1cA15 GLU 72 HB3 -0.27 0.30 0.20 -0.04 1.99 2.17 1k1cA15 GLU 72 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 1k1cA15 GLU 72 HG3 -0.67 0.02 -0.35 -0.04 2.34 1.30 1k1cA15 ALA 73 H -0.63 0.66 -0.12 -0.55 8.40 7.77 1k1cA15 ALA 73 HA -2.10 0.07 0.33 -0.75 4.34 1.89 1k1cA15 ALA 73 HB3 -0.61 0.01 -0.02 -0.04 1.41 0.75 1k1cA15 LEU 74 H -0.21 0.69 -0.08 -0.55 8.37 8.22 1k1cA15 LEU 74 HA 0.00 -0.02 0.06 -0.75 4.35 3.64 1k1cA15 LEU 74 HB2 0.01 0.31 0.08 -0.04 1.64 1.99 1k1cA15 LEU 74 HB3 -0.03 -0.16 -0.20 -0.04 1.64 1.21 1k1cA15 LEU 74 HG -0.09 0.17 -0.02 -0.04 1.64 1.66 1k1cA15 LEU 74 HD13 -0.01 -0.04 -0.38 -0.04 0.93 0.45 1k1cA15 LEU 74 HD23 -0.05 0.06 -0.37 -0.04 0.89 0.48 1k1cA15 GLU 75 H -0.08 0.51 -0.39 -0.55 8.60 8.09 1k1cA15 GLU 75 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1k1cA15 GLU 75 HB2 -0.02 0.15 0.23 -0.04 2.09 2.41 1k1cA15 GLU 75 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 1k1cA15 GLU 75 HG2 0.00 -0.08 0.01 -0.04 2.34 2.24 1k1cA15 GLU 75 HG3 -0.03 0.29 0.10 -0.04 2.34 2.66 1k1cA15 LYS 76 H 0.05 0.68 -0.01 -0.55 8.42 8.58 1k1cA15 LYS 76 HA 0.15 0.01 0.36 -0.75 4.32 4.08 1k1cA15 LYS 76 HB2 0.36 0.04 0.08 -0.04 1.87 2.31 1k1cA15 LYS 76 HB3 0.23 -0.05 0.03 -0.04 1.79 1.95 1k1cA15 LYS 76 HG2 0.19 -0.08 0.07 -0.04 1.46 1.61 1k1cA15 LYS 76 HG3 0.41 0.31 0.09 -0.04 1.46 2.23 1k1cA15 LYS 76 HD2 0.18 -0.03 -0.00 -0.04 1.69 1.79 1k1cA15 LYS 76 HD3 0.38 -0.02 -0.03 -0.04 1.68 1.97 1k1cA15 LYS 76 HE2 -0.07 0.04 -0.08 -0.04 2.99 2.84 1k1cA15 LYS 76 HE3 0.13 -0.04 -0.05 -0.04 2.99 2.98 1k1cA15 LEU 77 H 0.14 0.70 -0.13 -0.55 8.37 8.53 1k1cA15 LEU 77 HA 0.21 0.00 0.39 -0.75 4.35 4.19 1k1cA15 LEU 77 HB2 0.17 0.08 -0.01 -0.04 1.64 1.84 1k1cA15 LEU 77 HB3 0.63 -0.07 -0.07 -0.04 1.64 2.09 1k1cA15 LEU 77 HG -0.13 -0.07 -0.04 -0.04 1.64 1.36 1k1cA15 LEU 77 HD13 -0.12 -0.06 -0.02 -0.04 0.93 0.68 1k1cA15 LEU 77 HD23 0.26 0.00 -0.19 -0.04 0.89 0.92 1k1cA15 ALA 78 H 0.11 0.74 -0.02 -0.55 8.40 8.68 1k1cA15 ALA 78 HA 0.04 -0.08 0.43 -0.75 4.34 3.98 1k1cA15 ALA 78 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1k1cA15 ALA 79 H 0.10 0.56 -0.35 -0.55 8.40 8.17 1k1cA15 ALA 79 HA 0.06 0.02 0.47 -0.75 4.34 4.12 1k1cA15 ALA 79 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 1k1cA15 TYR 80 H 0.25 0.67 -0.05 -0.55 8.29 8.62 1k1cA15 TYR 80 HA 0.04 -0.04 0.35 -0.75 4.56 4.16 1k1cA15 TYR 80 HB2 0.11 0.17 0.19 -0.04 3.06 3.50 1k1cA15 TYR 80 HB3 0.17 0.15 0.36 -0.04 2.98 3.61 1k1cA15 TYR 80 HD2 0.07 0.03 -0.14 -0.04 7.15 7.07 1k1cA15 TYR 80 HE2 0.10 0.01 -0.08 -0.04 6.85 6.83 1k1cA15 VAL 81 H 0.28 0.80 0.07 -0.55 8.24 8.84 1k1cA15 VAL 81 HA 0.10 -0.08 0.32 -0.75 4.13 3.71 1k1cA15 VAL 81 HB -0.25 -0.13 -0.03 -0.04 2.12 1.66 1k1cA15 VAL 81 HG13 -0.77 0.08 0.02 -0.04 0.97 0.26 1k1cA15 VAL 81 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.90 1k1cA15 GLN 82 H 0.03 0.46 -0.54 -0.55 8.47 7.87 1k1cA15 GLN 82 HA -0.02 -0.01 1.05 -0.75 4.36 4.62 1k1cA15 GLN 82 HB2 -0.01 -0.07 0.26 -0.04 2.15 2.29 1k1cA15 GLN 82 HB3 -0.02 -0.18 -0.19 -0.04 2.02 1.59 1k1cA15 GLN 82 HG2 0.02 0.42 0.09 -0.04 2.40 2.89 1k1cA15 GLN 82 HG3 0.00 0.00 -0.13 -0.04 2.39 2.22 1k1cA15 GLN 82 HE21 0.02 0.51 -0.05 -0.04 6.97 7.41 1k1cA15 GLN 82 HE22 0.01 0.42 0.22 -0.04 7.69 8.30 1k1cA15 GLU 83 H -0.02 0.51 -0.03 -0.55 8.60 8.51 1k1cA15 GLU 83 HA -0.02 0.19 0.97 -0.75 4.29 4.68 1k1cA15 GLU 83 HB2 0.00 0.27 0.04 -0.04 2.09 2.37 1k1cA15 GLU 83 HB3 -0.03 -0.06 0.25 -0.04 1.99 2.10 1k1cA15 GLU 83 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 1k1cA15 GLU 83 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1k1cA15 GLU 84 H -0.12 0.35 0.18 -0.55 8.60 8.46 1k1cA15 GLU 84 HA -0.08 0.12 0.21 -0.75 4.29 3.79 1k1cA15 GLU 84 HB2 -0.17 0.02 0.19 -0.04 2.09 2.09 1k1cA15 GLU 84 HB3 -0.15 0.00 0.11 -0.04 1.99 1.91 1k1cA15 GLU 84 HG2 -0.28 0.17 0.18 -0.04 2.34 2.37 1k1cA15 GLU 84 HG3 -0.37 -0.06 0.02 -0.04 2.34 1.90 1k1cA15 VAL 85 H -0.05 0.64 -0.15 -0.55 8.24 8.13 1k1cA15 VAL 85 HA -0.03 0.06 -0.01 -0.75 4.13 3.39 1k1cA15 VAL 85 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1k1cA15 VAL 85 HG13 -0.02 0.05 0.05 -0.04 0.97 1.01 1k1cA15 VAL 85 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81