============================================================================= 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 -2.451 -4.213 0.681 -99.200 -91.000 PHE 28 1.000 -12.032 -5.509 -7.336 -99.200 -91.000 PHE 33 1.000 -7.970 5.225 1.548 -99.200 -91.000 TYR 79 0.840 -3.257 -11.642 -1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k1cA17 VAL 2 HA 0.02 -0.02 0.19 -0.75 4.13 3.56 1k1cA17 VAL 2 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1k1cA17 VAL 2 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.91 1k1cA17 VAL 2 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1k1cA17 GLN 3 H 0.03 0.16 0.12 -0.55 8.47 8.24 1k1cA17 GLN 3 HA 0.08 0.15 1.08 -0.75 4.36 4.92 1k1cA17 GLN 3 HB2 0.09 0.05 0.00 -0.04 2.15 2.25 1k1cA17 GLN 3 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1k1cA17 GLN 3 HG2 0.10 -0.02 -0.29 -0.04 2.40 2.15 1k1cA17 GLN 3 HG3 0.28 0.02 -0.16 -0.04 2.39 2.49 1k1cA17 GLN 3 HE21 0.12 0.04 -0.05 -0.04 6.97 7.04 1k1cA17 GLN 3 HE22 -0.26 -0.02 -0.09 -0.04 7.69 7.29 1k1cA17 GLN 4 H 0.07 0.62 0.31 -0.55 8.47 8.92 1k1cA17 GLN 4 HA 0.03 0.18 0.74 -0.75 4.36 4.55 1k1cA17 GLN 4 HB2 0.02 -0.05 -0.20 -0.04 2.15 1.87 1k1cA17 GLN 4 HB3 0.03 -0.03 -0.08 -0.04 2.02 1.90 1k1cA17 GLN 4 HG2 0.01 0.10 0.09 -0.04 2.40 2.56 1k1cA17 GLN 4 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 1k1cA17 GLN 4 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.83 1k1cA17 GLN 4 HE22 0.02 0.43 0.09 -0.04 7.69 8.19 1k1cA17 LYS 5 H 0.03 0.29 0.17 -0.55 8.42 8.35 1k1cA17 LYS 5 HA 0.05 0.35 0.78 -0.75 4.32 4.75 1k1cA17 LYS 5 HB2 0.04 -0.09 -0.53 -0.04 1.87 1.26 1k1cA17 LYS 5 HB3 0.07 -0.05 -0.39 -0.04 1.79 1.38 1k1cA17 LYS 5 HG2 0.02 0.01 -0.29 -0.04 1.46 1.16 1k1cA17 LYS 5 HG3 0.03 -0.10 -0.42 -0.04 1.46 0.93 1k1cA17 LYS 5 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1k1cA17 LYS 5 HD3 0.02 -0.03 -0.25 -0.04 1.68 1.38 1k1cA17 LYS 5 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1k1cA17 LYS 5 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.84 1k1cA17 VAL 6 H 0.03 0.70 0.19 -0.55 8.24 8.62 1k1cA17 VAL 6 HA 0.02 0.07 0.64 -0.75 4.13 4.11 1k1cA17 VAL 6 HB 0.02 0.09 0.02 -0.04 2.12 2.21 1k1cA17 VAL 6 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1k1cA17 VAL 6 HG23 0.03 -0.04 -0.11 -0.04 0.95 0.79 1k1cA17 GLU 7 H 0.02 0.16 0.11 -0.55 8.60 8.34 1k1cA17 GLU 7 HA 0.04 0.18 1.04 -0.75 4.29 4.79 1k1cA17 GLU 7 HB2 0.02 -0.10 -0.11 -0.04 2.09 1.86 1k1cA17 GLU 7 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 1k1cA17 GLU 7 HG2 0.02 0.04 -0.35 -0.04 2.34 2.00 1k1cA17 GLU 7 HG3 0.03 0.07 -0.91 -0.04 2.34 1.49 1k1cA17 VAL 8 H 0.03 0.64 0.33 -0.55 8.24 8.69 1k1cA17 VAL 8 HA 0.01 0.10 0.53 -0.75 4.13 4.02 1k1cA17 VAL 8 HB -0.00 0.00 0.10 -0.04 2.12 2.18 1k1cA17 VAL 8 HG13 0.01 0.15 -0.11 -0.04 0.97 0.98 1k1cA17 VAL 8 HG23 0.03 0.03 -0.03 -0.04 0.95 0.93 1k1cA17 ARG 9 H -0.01 0.23 0.15 -0.55 8.46 8.29 1k1cA17 ARG 9 HA 0.00 0.10 0.59 -0.75 4.34 4.28 1k1cA17 ARG 9 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.84 1k1cA17 ARG 9 HB3 -0.01 0.07 0.08 -0.04 1.80 1.89 1k1cA17 ARG 9 HG2 -0.01 -0.10 -0.60 -0.04 1.67 0.92 1k1cA17 ARG 9 HG3 -0.01 0.11 -0.10 -0.04 1.67 1.62 1k1cA17 ARG 9 HD2 -0.03 -0.11 -1.13 -0.04 3.22 1.91 1k1cA17 ARG 9 HD3 -0.03 -0.02 -0.40 -0.04 3.22 2.73 1k1cA17 LEU 10 H -0.01 0.76 0.08 -0.55 8.37 8.66 1k1cA17 LEU 10 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1k1cA17 LEU 10 HB2 -0.01 0.06 0.12 -0.04 1.64 1.78 1k1cA17 LEU 10 HB3 -0.03 -0.03 0.22 -0.04 1.64 1.75 1k1cA17 LEU 10 HG -0.09 -0.16 -0.16 -0.04 1.64 1.18 1k1cA17 LEU 10 HD13 -0.17 0.03 0.04 -0.04 0.93 0.80 1k1cA17 LEU 10 HD23 -0.07 0.11 -0.37 -0.04 0.89 0.51 1k1cA17 LYS 11 H -0.06 0.69 0.45 -0.55 8.42 8.95 1k1cA17 LYS 11 HA -0.04 0.01 0.38 -0.75 4.32 3.91 1k1cA17 LYS 11 HB2 -0.05 0.08 0.05 -0.04 1.87 1.91 1k1cA17 LYS 11 HB3 -0.10 0.13 0.18 -0.04 1.79 1.95 1k1cA17 LYS 11 HG2 -0.04 -0.17 -0.08 -0.04 1.46 1.13 1k1cA17 LYS 11 HG3 -0.05 0.68 -0.62 -0.04 1.46 1.43 1k1cA17 LYS 11 HD2 -0.08 0.01 -1.05 -0.04 1.69 0.53 1k1cA17 LYS 11 HD3 -0.06 -0.25 -0.71 -0.04 1.68 0.63 1k1cA17 LYS 11 HE2 -0.17 -0.14 -0.52 -0.04 2.99 2.12 1k1cA17 LYS 11 HE3 -0.20 0.54 -0.49 -0.04 2.99 2.80 1k1cA17 THR 12 H -0.10 0.38 0.01 -0.55 8.28 8.02 1k1cA17 THR 12 HA -0.04 0.02 0.52 -0.75 4.39 4.13 1k1cA17 THR 12 HB -0.04 -0.19 -0.32 -0.04 4.32 3.73 1k1cA17 THR 12 HG23 -0.09 0.06 0.03 -0.04 1.22 1.17 1k1cA17 GLY 13 H -0.13 0.09 -0.12 -0.55 8.43 7.72 1k1cA17 GLY 13 HA2 -0.11 0.20 0.05 -0.51 4.01 3.64 1k1cA17 GLY 13 HA3 -0.07 0.08 0.39 -0.51 4.01 3.90 1k1cA17 LEU 14 H -0.20 -0.05 -0.23 -0.55 8.37 7.35 1k1cA17 LEU 14 HA -0.14 -0.26 0.13 -0.75 4.35 3.32 1k1cA17 LEU 14 HB2 -0.24 0.06 -1.57 -0.04 1.64 -0.15 1k1cA17 LEU 14 HB3 -0.17 -0.03 0.01 -0.04 1.64 1.41 1k1cA17 LEU 14 HG -0.76 0.01 -0.28 -0.04 1.64 0.58 1k1cA17 LEU 14 HD13 -0.23 -0.11 -0.01 -0.04 0.93 0.54 1k1cA17 LEU 14 HD23 -1.03 0.03 -0.05 -0.04 0.89 -0.20 1k1cA17 GLN 15 H -0.05 -0.10 -0.24 -0.55 8.47 7.54 1k1cA17 GLN 15 HA -0.03 0.27 0.85 -0.75 4.36 4.69 1k1cA17 GLN 15 HB2 -0.02 -0.15 0.07 -0.04 2.15 2.01 1k1cA17 GLN 15 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1k1cA17 GLN 15 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.39 1k1cA17 GLN 15 HG3 -0.04 0.42 0.03 -0.04 2.39 2.76 1k1cA17 GLN 15 HE21 -0.03 0.03 0.10 -0.04 6.97 7.02 1k1cA17 GLN 15 HE22 -0.03 0.58 0.21 -0.04 7.69 8.41 1k1cA17 ALA 16 H -0.01 -0.02 0.01 -0.55 8.40 7.83 1k1cA17 ALA 16 HA -0.00 0.30 0.82 -0.75 4.34 4.71 1k1cA17 ALA 16 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1k1cA17 ARG 17 H 0.01 0.20 0.15 -0.55 8.46 8.27 1k1cA17 ARG 17 HA 0.02 0.14 0.31 -0.75 4.34 4.06 1k1cA17 ARG 17 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 1k1cA17 ARG 17 HB3 0.03 0.08 0.10 -0.04 1.80 1.98 1k1cA17 ARG 17 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 1k1cA17 ARG 17 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 1k1cA17 ARG 17 HD2 0.02 -0.12 -0.08 -0.04 3.22 2.99 1k1cA17 ARG 17 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.18 1k1cA17 PRO 18 HA 0.28 0.15 0.48 -0.51 4.44 4.84 1k1cA17 PRO 18 HB2 0.05 -0.10 0.03 -0.04 2.28 2.21 1k1cA17 PRO 18 HB3 0.09 0.14 0.16 -0.04 2.02 2.36 1k1cA17 PRO 18 HG2 0.00 -0.26 -0.09 -0.04 2.03 1.64 1k1cA17 PRO 18 HG3 0.00 0.44 0.13 -0.04 2.03 2.56 1k1cA17 PRO 18 HD2 0.02 -0.15 0.15 -0.04 3.68 3.66 1k1cA17 PRO 18 HD3 0.04 0.27 0.20 -0.04 3.65 4.12 1k1cA17 ALA 19 H 0.03 0.09 -0.43 -0.55 8.40 7.55 1k1cA17 ALA 19 HA -0.10 0.03 0.26 -0.75 4.34 3.79 1k1cA17 ALA 19 HB3 -0.03 0.06 -0.36 -0.04 1.41 1.05 1k1cA17 ALA 20 H 0.04 0.36 -0.37 -0.55 8.40 7.88 1k1cA17 ALA 20 HA 0.05 0.02 0.30 -0.75 4.34 3.95 1k1cA17 ALA 20 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 1k1cA17 LEU 21 H 0.06 0.48 -0.26 -0.55 8.37 8.11 1k1cA17 LEU 21 HA -0.12 0.04 0.38 -0.75 4.35 3.90 1k1cA17 LEU 21 HB2 -0.12 0.07 0.14 -0.04 1.64 1.68 1k1cA17 LEU 21 HB3 -0.23 0.06 0.14 -0.04 1.64 1.57 1k1cA17 LEU 21 HG -0.33 -0.01 0.03 -0.04 1.64 1.29 1k1cA17 LEU 21 HD13 -0.74 -0.00 -0.01 -0.04 0.93 0.13 1k1cA17 LEU 21 HD23 -1.01 -0.02 -0.14 -0.04 0.89 -0.31 1k1cA17 PHE 22 H 0.38 0.63 -0.12 -0.55 8.34 8.67 1k1cA17 PHE 22 HA 0.20 -0.03 0.35 -0.75 4.62 4.39 1k1cA17 PHE 22 HB2 0.19 -0.01 0.11 -0.04 3.15 3.40 1k1cA17 PHE 22 HB3 0.09 0.21 0.24 -0.04 3.06 3.56 1k1cA17 PHE 22 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 1k1cA17 PHE 22 HE2 0.02 0.15 -0.03 -0.04 7.38 7.48 1k1cA17 PHE 22 HZ 0.03 -0.07 -0.09 -0.04 7.32 7.15 1k1cA17 VAL 23 H 0.43 0.74 -0.02 -0.55 8.24 8.84 1k1cA17 VAL 23 HA 0.16 -0.00 0.25 -0.75 4.13 3.79 1k1cA17 VAL 23 HB 0.14 0.08 0.10 -0.04 2.12 2.39 1k1cA17 VAL 23 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1k1cA17 VAL 23 HG23 0.27 0.07 0.03 -0.04 0.95 1.27 1k1cA17 GLN 24 H 0.03 0.65 -0.23 -0.55 8.47 8.37 1k1cA17 GLN 24 HA -0.03 0.01 0.40 -0.75 4.36 3.99 1k1cA17 GLN 24 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 1k1cA17 GLN 24 HB3 -0.04 0.32 0.22 -0.04 2.02 2.48 1k1cA17 GLN 24 HG2 -0.07 -0.05 -0.12 -0.04 2.40 2.12 1k1cA17 GLN 24 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.23 1k1cA17 GLN 24 HE21 -0.12 0.38 0.16 -0.04 6.97 7.35 1k1cA17 GLN 24 HE22 -0.17 -0.11 0.01 -0.04 7.69 7.37 1k1cA17 GLU 25 H -0.11 0.63 -0.12 -0.55 8.60 8.45 1k1cA17 GLU 25 HA -0.28 0.04 0.61 -0.75 4.29 3.91 1k1cA17 GLU 25 HB2 -0.21 0.05 0.17 -0.04 2.09 2.06 1k1cA17 GLU 25 HB3 -0.38 -0.07 0.02 -0.04 1.99 1.51 1k1cA17 GLU 25 HG2 -0.21 0.43 0.13 -0.04 2.34 2.65 1k1cA17 GLU 25 HG3 -0.27 -0.08 -0.04 -0.04 2.34 1.91 1k1cA17 ALA 26 H -0.20 0.64 0.07 -0.55 8.40 8.36 1k1cA17 ALA 26 HA -0.14 -0.04 0.42 -0.75 4.34 3.83 1k1cA17 ALA 26 HB3 -0.24 0.01 0.04 -0.04 1.41 1.19 1k1cA17 ASN 27 H -0.09 0.55 -0.30 -0.55 8.53 8.15 1k1cA17 ASN 27 HA -0.03 -0.05 0.40 -0.75 4.76 4.32 1k1cA17 ASN 27 HB2 -0.04 0.17 0.35 -0.04 2.88 3.31 1k1cA17 ASN 27 HB3 -0.03 0.00 -0.13 -0.04 2.79 2.59 1k1cA17 ASN 27 HD21 0.00 0.20 -0.17 -0.04 7.03 7.02 1k1cA17 ASN 27 HD22 0.00 0.27 0.11 -0.04 7.74 8.08 1k1cA17 ARG 28 H -0.10 0.31 -0.30 -0.55 8.46 7.82 1k1cA17 ARG 28 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1k1cA17 ARG 28 HB2 -0.24 0.08 0.25 -0.04 1.90 1.94 1k1cA17 ARG 28 HB3 0.03 -0.12 -0.00 -0.04 1.80 1.67 1k1cA17 ARG 28 HG2 -0.04 -0.09 0.07 -0.04 1.67 1.56 1k1cA17 ARG 28 HG3 -0.11 0.62 0.19 -0.04 1.67 2.33 1k1cA17 ARG 28 HD2 -0.21 -0.05 0.02 -0.04 3.22 2.94 1k1cA17 ARG 28 HD3 -0.08 -0.06 0.01 -0.04 3.22 3.04 1k1cA17 PHE 29 H 0.05 0.50 -0.09 -0.55 8.34 8.26 1k1cA17 PHE 29 HA -0.03 -0.07 0.54 -0.75 4.62 4.30 1k1cA17 PHE 29 HB2 -0.05 0.28 0.21 -0.04 3.15 3.55 1k1cA17 PHE 29 HB3 -0.04 -0.12 0.05 -0.04 3.06 2.91 1k1cA17 PHE 29 HD2 -0.03 -0.04 -0.11 -0.04 7.28 7.06 1k1cA17 PHE 29 HE2 -0.02 0.06 -0.28 -0.04 7.38 7.11 1k1cA17 PHE 29 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 1k1cA17 THR 30 H 0.04 0.08 0.14 -0.55 8.28 7.99 1k1cA17 THR 30 HA 0.02 0.30 0.52 -0.75 4.39 4.48 1k1cA17 THR 30 HB 0.02 0.16 0.14 -0.04 4.32 4.59 1k1cA17 THR 30 HG23 -0.02 -0.05 0.18 -0.04 1.22 1.28 1k1cA17 SER 31 H 0.03 0.99 -0.13 -0.55 8.46 8.80 1k1cA17 SER 31 HA -0.00 0.04 0.72 -0.75 4.49 4.50 1k1cA17 SER 31 HB2 0.03 0.22 -0.18 -0.04 3.95 3.98 1k1cA17 SER 31 HB3 0.01 -0.15 -0.38 -0.04 3.93 3.37 1k1cA17 ASP 32 H -0.01 0.67 -0.38 -0.55 8.40 8.14 1k1cA17 ASP 32 HA -0.18 0.09 0.64 -0.75 4.63 4.43 1k1cA17 ASP 32 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1k1cA17 ASP 32 HB3 0.07 0.10 0.28 -0.04 2.70 3.10 1k1cA17 VAL 33 H -0.24 0.48 0.16 -0.55 8.24 8.10 1k1cA17 VAL 33 HA -0.13 0.04 0.46 -0.75 4.13 3.75 1k1cA17 VAL 33 HB -0.17 -0.15 0.07 -0.04 2.12 1.83 1k1cA17 VAL 33 HG13 -0.16 0.08 0.12 -0.04 0.97 0.97 1k1cA17 VAL 33 HG23 -0.05 0.19 0.05 -0.04 0.95 1.09 1k1cA17 PHE 34 H 0.01 0.82 0.26 -0.55 8.34 8.88 1k1cA17 PHE 34 HA 0.04 0.15 1.20 -0.75 4.62 5.26 1k1cA17 PHE 34 HB2 0.02 -0.07 -0.10 -0.04 3.15 2.95 1k1cA17 PHE 34 HB3 0.04 -0.03 0.00 -0.04 3.06 3.02 1k1cA17 PHE 34 HD2 0.02 -0.09 -0.60 -0.04 7.28 6.57 1k1cA17 PHE 34 HE2 0.02 0.00 -0.16 -0.04 7.38 7.20 1k1cA17 PHE 34 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 1k1cA17 LEU 35 H 0.29 0.49 0.36 -0.55 8.37 8.96 1k1cA17 LEU 35 HA 0.18 0.40 0.58 -0.75 4.35 4.76 1k1cA17 LEU 35 HB2 0.62 0.04 -0.02 -0.04 1.64 2.23 1k1cA17 LEU 35 HB3 0.34 -0.05 0.07 -0.04 1.64 1.95 1k1cA17 LEU 35 HG 0.17 -0.03 -0.32 -0.04 1.64 1.42 1k1cA17 LEU 35 HD13 0.26 0.07 -0.36 -0.04 0.93 0.85 1k1cA17 LEU 35 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 1k1cA17 GLU 36 H 0.11 0.47 0.05 -0.55 8.60 8.69 1k1cA17 GLU 36 HA 0.07 0.60 0.25 -0.75 4.29 4.45 1k1cA17 GLU 36 HB2 0.03 -0.25 -0.22 -0.04 2.09 1.61 1k1cA17 GLU 36 HB3 0.02 0.20 -0.76 -0.04 1.99 1.41 1k1cA17 GLU 36 HG2 0.04 0.00 -0.29 -0.04 2.34 2.05 1k1cA17 GLU 36 HG3 0.08 0.32 -0.04 -0.04 2.34 2.66 1k1cA17 LYS 37 H 0.04 0.74 0.05 -0.55 8.42 8.70 1k1cA17 LYS 37 HA 0.02 0.12 0.34 -0.75 4.32 4.05 1k1cA17 LYS 37 HB2 0.02 0.00 0.22 -0.04 1.87 2.07 1k1cA17 LYS 37 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 1k1cA17 LYS 37 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 1k1cA17 LYS 37 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 1k1cA17 LYS 37 HD2 -0.01 0.36 0.17 -0.04 1.69 2.17 1k1cA17 LYS 37 HD3 0.01 -0.03 0.08 -0.04 1.68 1.69 1k1cA17 LYS 37 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1k1cA17 LYS 37 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 1k1cA17 ASP 38 H 0.02 0.66 0.57 -0.55 8.40 9.11 1k1cA17 ASP 38 HA 0.01 0.02 0.34 -0.75 4.63 4.25 1k1cA17 ASP 38 HB2 0.01 0.12 -0.07 -0.04 2.71 2.73 1k1cA17 ASP 38 HB3 0.00 -0.02 0.23 -0.04 2.70 2.87 1k1cA17 GLY 39 H 0.02 0.29 -0.65 -0.55 8.43 7.54 1k1cA17 GLY 39 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 1k1cA17 GLY 39 HA3 -0.00 0.30 0.84 -0.51 4.01 4.63 1k1cA17 LYS 40 H 0.01 0.63 -0.67 -0.55 8.42 7.84 1k1cA17 LYS 40 HA 0.00 0.13 0.48 -0.75 4.32 4.19 1k1cA17 LYS 40 HB2 0.02 -0.17 0.27 -0.04 1.87 1.95 1k1cA17 LYS 40 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 1k1cA17 LYS 40 HG2 0.01 0.44 0.06 -0.04 1.46 1.92 1k1cA17 LYS 40 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1k1cA17 LYS 40 HD2 0.00 -0.05 -0.25 -0.04 1.69 1.35 1k1cA17 LYS 40 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1k1cA17 LYS 40 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1k1cA17 LYS 40 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1k1cA17 LYS 41 H -0.01 0.53 0.21 -0.55 8.42 8.60 1k1cA17 LYS 41 HA 0.09 0.37 0.77 -0.75 4.32 4.79 1k1cA17 LYS 41 HB2 0.06 -0.10 -0.33 -0.04 1.87 1.46 1k1cA17 LYS 41 HB3 -0.04 0.13 -0.05 -0.04 1.79 1.78 1k1cA17 LYS 41 HG2 0.05 -0.01 -0.36 -0.04 1.46 1.11 1k1cA17 LYS 41 HG3 -0.44 -0.02 -0.19 -0.04 1.46 0.77 1k1cA17 LYS 41 HD2 -0.21 0.04 -0.07 -0.04 1.69 1.42 1k1cA17 LYS 41 HD3 -0.06 0.00 -0.22 -0.04 1.68 1.35 1k1cA17 LYS 41 HE2 -0.31 -0.07 -0.29 -0.04 2.99 2.27 1k1cA17 LYS 41 HE3 -1.07 0.01 -0.17 -0.04 2.99 1.72 1k1cA17 VAL 42 H 0.22 0.41 0.35 -0.55 8.24 8.68 1k1cA17 VAL 42 HA 0.25 0.14 0.55 -0.75 4.13 4.32 1k1cA17 VAL 42 HB 0.12 -0.18 -0.27 -0.04 2.12 1.75 1k1cA17 VAL 42 HG13 0.08 0.05 -0.23 -0.04 0.97 0.82 1k1cA17 VAL 42 HG23 0.12 0.11 -0.09 -0.04 0.95 1.05 1k1cA17 ASN 43 H 0.15 0.14 0.06 -0.55 8.53 8.33 1k1cA17 ASN 43 HA -0.49 0.57 0.79 -0.75 4.76 4.88 1k1cA17 ASN 43 HB2 -0.10 0.08 0.13 -0.04 2.88 2.94 1k1cA17 ASN 43 HB3 -0.01 -0.13 0.19 -0.04 2.79 2.79 1k1cA17 ASN 43 HD21 -0.58 0.54 0.16 -0.04 7.03 7.11 1k1cA17 ASN 43 HD22 -0.22 0.01 0.07 -0.04 7.74 7.56 1k1cA17 ALA 44 H -0.12 0.45 0.01 -0.55 8.40 8.20 1k1cA17 ALA 44 HA 0.32 0.00 0.11 -0.75 4.34 4.02 1k1cA17 ALA 44 HB3 -0.22 0.00 -0.25 -0.04 1.41 0.90 1k1cA17 LYS 45 H -0.08 0.10 -0.35 -0.55 8.42 7.54 1k1cA17 LYS 45 HA 0.04 0.10 0.56 -0.75 4.32 4.27 1k1cA17 LYS 45 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 1k1cA17 LYS 45 HB3 -0.07 -0.05 -0.09 -0.04 1.79 1.54 1k1cA17 LYS 45 HG2 -0.13 -0.11 -0.01 -0.04 1.46 1.17 1k1cA17 LYS 45 HG3 -0.06 -0.02 -0.25 -0.04 1.46 1.08 1k1cA17 LYS 45 HD2 -0.07 -0.06 0.00 -0.04 1.69 1.52 1k1cA17 LYS 45 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1k1cA17 LYS 45 HE2 -0.06 -0.07 -0.54 -0.04 2.99 2.28 1k1cA17 LYS 45 HE3 -0.08 0.08 0.16 -0.04 2.99 3.10 1k1cA17 SER 46 H 0.02 0.37 -0.50 -0.55 8.46 7.80 1k1cA17 SER 46 HA 0.02 0.28 0.89 -0.75 4.49 4.93 1k1cA17 SER 46 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 1k1cA17 SER 46 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1k1cA17 ILE 47 H 0.02 0.21 0.15 -0.55 8.25 8.08 1k1cA17 ILE 47 HA 0.02 0.12 0.35 -0.75 4.18 3.91 1k1cA17 ILE 47 HB 0.01 0.07 0.16 -0.04 1.89 2.10 1k1cA17 ILE 47 HG12 0.01 0.04 0.05 -0.04 1.49 1.54 1k1cA17 ILE 47 HG13 0.01 0.05 0.01 -0.04 1.21 1.24 1k1cA17 ILE 47 HG23 0.02 0.02 0.06 -0.04 0.93 0.99 1k1cA17 ILE 47 HD13 0.01 -0.01 -0.28 -0.04 0.88 0.56 1k1cA17 MET 48 H 0.03 0.11 -0.13 -0.55 8.47 7.94 1k1cA17 MET 48 HA 0.03 0.10 0.37 -0.75 4.52 4.25 1k1cA17 MET 48 HB2 0.04 0.04 0.07 -0.04 2.15 2.25 1k1cA17 MET 48 HB3 0.06 -0.05 0.04 -0.04 2.03 2.03 1k1cA17 MET 48 HG2 0.06 -0.01 -0.03 -0.04 2.63 2.60 1k1cA17 MET 48 HG3 0.03 0.03 0.07 -0.04 2.56 2.66 1k1cA17 MET 48 HE3 0.08 -0.02 0.04 -0.04 2.10 2.16 1k1cA17 GLY 49 H 0.06 0.30 -0.60 -0.55 8.43 7.65 1k1cA17 GLY 49 HA2 0.11 -0.01 0.56 -0.51 4.01 4.16 1k1cA17 GLY 49 HA3 0.18 0.17 0.09 -0.51 4.01 3.94 1k1cA17 LEU 50 H 0.05 0.62 -0.02 -0.55 8.37 8.47 1k1cA17 LEU 50 HA -0.15 -0.08 0.20 -0.75 4.35 3.57 1k1cA17 LEU 50 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 1k1cA17 LEU 50 HB3 -0.02 0.12 -0.01 -0.04 1.64 1.69 1k1cA17 LEU 50 HG 0.03 0.00 -0.10 -0.04 1.64 1.53 1k1cA17 LEU 50 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1k1cA17 LEU 50 HD23 -0.04 -0.03 -0.33 -0.04 0.89 0.45 1k1cA17 MET 51 H -0.01 0.46 0.08 -0.55 8.47 8.45 1k1cA17 MET 51 HA -0.03 0.14 0.29 -0.75 4.52 4.17 1k1cA17 MET 51 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 1k1cA17 MET 51 HB3 -0.00 -0.01 0.02 -0.04 2.03 2.00 1k1cA17 MET 51 HG2 -0.01 0.05 -0.18 -0.04 2.63 2.45 1k1cA17 MET 51 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1k1cA17 MET 51 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.91 1k1cA17 SER 52 H -0.00 0.06 -0.31 -0.55 8.46 7.66 1k1cA17 SER 52 HA -0.00 0.12 0.63 -0.75 4.49 4.49 1k1cA17 SER 52 HB2 0.02 0.45 0.32 -0.04 3.95 4.70 1k1cA17 SER 52 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1k1cA17 LEU 53 H 0.01 0.55 0.16 -0.55 8.37 8.55 1k1cA17 LEU 53 HA 0.00 0.10 0.48 -0.75 4.35 4.18 1k1cA17 LEU 53 HB2 0.06 -0.05 0.22 -0.04 1.64 1.84 1k1cA17 LEU 53 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 1k1cA17 LEU 53 HG 0.06 0.25 0.05 -0.04 1.64 1.95 1k1cA17 LEU 53 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1k1cA17 LEU 53 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 1k1cA17 ALA 54 H -0.05 0.52 0.15 -0.55 8.40 8.47 1k1cA17 ALA 54 HA -0.16 -0.04 0.23 -0.75 4.34 3.61 1k1cA17 ALA 54 HB3 -0.64 -0.00 -0.11 -0.04 1.41 0.61 1k1cA17 VAL 55 H -0.10 0.22 -0.83 -0.55 8.24 6.98 1k1cA17 VAL 55 HA -0.11 0.11 -0.29 -0.75 4.13 3.09 1k1cA17 VAL 55 HB -0.06 0.30 0.06 -0.04 2.12 2.37 1k1cA17 VAL 55 HG13 -0.03 0.04 -0.26 -0.04 0.97 0.68 1k1cA17 VAL 55 HG23 -0.04 -0.05 -0.01 -0.04 0.95 0.80 1k1cA17 SER 56 H -0.06 0.58 -0.35 -0.55 8.46 8.08 1k1cA17 SER 56 HA -0.03 0.15 0.53 -0.75 4.49 4.38 1k1cA17 SER 56 HB2 -0.02 -0.11 0.22 -0.04 3.95 3.99 1k1cA17 SER 56 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1k1cA17 THR 57 H -0.05 0.53 -0.00 -0.55 8.28 8.21 1k1cA17 THR 57 HA -0.05 0.44 0.45 -0.75 4.39 4.48 1k1cA17 THR 57 HB -0.03 -0.05 0.08 -0.04 4.32 4.27 1k1cA17 THR 57 HG23 -0.04 -0.07 -0.29 -0.04 1.22 0.78 1k1cA17 GLY 58 H -0.03 0.47 0.07 -0.55 8.43 8.40 1k1cA17 GLY 58 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.64 1k1cA17 GLY 58 HA3 -0.02 0.18 0.75 -0.51 4.01 4.41 1k1cA17 THR 59 H -0.02 0.60 0.07 -0.55 8.28 8.38 1k1cA17 THR 59 HA -0.00 0.08 0.57 -0.75 4.39 4.29 1k1cA17 THR 59 HB -0.01 -0.07 0.06 -0.04 4.32 4.27 1k1cA17 THR 59 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1k1cA17 GLU 60 H 0.00 0.19 0.17 -0.55 8.60 8.41 1k1cA17 GLU 60 HA 0.01 0.17 0.54 -0.75 4.29 4.25 1k1cA17 GLU 60 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1k1cA17 GLU 60 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 1k1cA17 GLU 60 HG2 0.00 0.05 0.12 -0.04 2.34 2.47 1k1cA17 GLU 60 HG3 0.00 0.02 0.03 -0.04 2.34 2.34 1k1cA17 VAL 61 H 0.03 0.77 0.45 -0.55 8.24 8.94 1k1cA17 VAL 61 HA 0.04 0.23 0.94 -0.75 4.13 4.59 1k1cA17 VAL 61 HB 0.09 -0.15 -0.38 -0.04 2.12 1.64 1k1cA17 VAL 61 HG13 0.02 0.01 -0.43 -0.04 0.97 0.54 1k1cA17 VAL 61 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1k1cA17 THR 62 H 0.05 0.54 0.23 -0.55 8.28 8.55 1k1cA17 THR 62 HA 0.04 0.13 0.66 -0.75 4.39 4.46 1k1cA17 THR 62 HB 0.04 -0.04 -0.03 -0.04 4.32 4.25 1k1cA17 THR 62 HG23 0.03 -0.01 -0.48 -0.04 1.22 0.72 1k1cA17 LEU 63 H 0.05 0.79 0.25 -0.55 8.37 8.92 1k1cA17 LEU 63 HA 0.06 0.18 0.90 -0.75 4.35 4.74 1k1cA17 LEU 63 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 1k1cA17 LEU 63 HB3 0.01 0.12 0.35 -0.04 1.64 2.08 1k1cA17 LEU 63 HG -0.12 -0.16 -0.15 -0.04 1.64 1.17 1k1cA17 LEU 63 HD13 -0.08 0.07 -0.12 -0.04 0.93 0.76 1k1cA17 LEU 63 HD23 -0.31 0.08 0.12 -0.04 0.89 0.74 1k1cA17 ILE 64 H 0.10 0.68 0.25 -0.55 8.25 8.73 1k1cA17 ILE 64 HA 0.09 0.34 1.10 -0.75 4.18 4.95 1k1cA17 ILE 64 HB 0.43 -0.16 -0.01 -0.04 1.89 2.11 1k1cA17 ILE 64 HG12 0.08 -0.02 -0.38 -0.04 1.49 1.13 1k1cA17 ILE 64 HG13 0.13 0.06 -0.37 -0.04 1.21 0.99 1k1cA17 ILE 64 HG23 0.25 0.01 -0.27 -0.04 0.93 0.88 1k1cA17 ILE 64 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.57 1k1cA17 ALA 65 H 0.10 0.80 0.36 -0.55 8.40 9.11 1k1cA17 ALA 65 HA 0.02 -0.01 0.31 -0.75 4.34 3.90 1k1cA17 ALA 65 HB3 0.06 0.12 0.15 -0.04 1.41 1.69 1k1cA17 GLN 66 H 0.04 0.40 -0.42 -0.55 8.47 7.95 1k1cA17 GLN 66 HA 0.06 0.56 1.14 -0.75 4.36 5.36 1k1cA17 GLN 66 HB2 0.19 -0.16 -0.02 -0.04 2.15 2.12 1k1cA17 GLN 66 HB3 0.22 0.17 0.20 -0.04 2.02 2.57 1k1cA17 GLN 66 HG2 0.07 0.14 -0.27 -0.04 2.40 2.30 1k1cA17 GLN 66 HG3 0.08 -0.09 -0.59 -0.04 2.39 1.75 1k1cA17 GLN 66 HE21 0.08 -0.09 0.22 -0.04 6.97 7.14 1k1cA17 GLN 66 HE22 0.13 -0.03 0.05 -0.04 7.69 7.80 1k1cA17 GLY 67 H 0.01 0.16 -0.12 -0.55 8.43 7.94 1k1cA17 GLY 67 HA2 0.00 0.26 0.78 -0.51 4.01 4.53 1k1cA17 GLY 67 HA3 -0.00 -0.08 0.45 -0.51 4.01 3.86 1k1cA17 GLU 68 H -0.03 0.82 0.16 -0.55 8.60 9.00 1k1cA17 GLU 68 HA -0.05 0.10 0.42 -0.75 4.29 4.01 1k1cA17 GLU 68 HB2 -0.07 -0.09 0.12 -0.04 2.09 2.01 1k1cA17 GLU 68 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 1k1cA17 GLU 68 HG2 -0.02 0.19 0.24 -0.04 2.34 2.71 1k1cA17 GLU 68 HG3 -0.03 0.01 0.12 -0.04 2.34 2.41 1k1cA17 ASP 69 H -0.10 0.09 -0.65 -0.55 8.40 7.20 1k1cA17 ASP 69 HA -0.26 0.23 0.80 -0.75 4.63 4.64 1k1cA17 ASP 69 HB2 -0.44 0.01 0.13 -0.04 2.71 2.37 1k1cA17 ASP 69 HB3 -1.20 0.01 0.06 -0.04 2.70 1.53 1k1cA17 GLU 70 H -0.06 0.52 -0.51 -0.55 8.60 8.01 1k1cA17 GLU 70 HA 0.02 -0.12 0.17 -0.75 4.29 3.61 1k1cA17 GLU 70 HB2 0.00 0.32 0.19 -0.04 2.09 2.56 1k1cA17 GLU 70 HB3 -0.01 -0.14 0.17 -0.04 1.99 1.97 1k1cA17 GLU 70 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 1k1cA17 GLU 70 HG3 0.03 0.51 0.17 -0.04 2.34 3.01 1k1cA17 GLN 71 H -0.00 0.24 0.02 -0.55 8.47 8.18 1k1cA17 GLN 71 HA 0.02 0.07 0.28 -0.75 4.36 3.98 1k1cA17 GLN 71 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 1k1cA17 GLN 71 HB3 0.00 0.06 -0.09 -0.04 2.02 1.95 1k1cA17 GLN 71 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 1k1cA17 GLN 71 HG3 0.00 0.05 0.00 -0.04 2.39 2.41 1k1cA17 GLN 71 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1k1cA17 GLN 71 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 1k1cA17 GLU 72 H -0.04 0.02 -0.66 -0.55 8.60 7.37 1k1cA17 GLU 72 HA 0.05 0.09 0.31 -0.75 4.29 3.98 1k1cA17 GLU 72 HB2 -0.15 0.03 0.02 -0.04 2.09 1.96 1k1cA17 GLU 72 HB3 -0.35 -0.09 -0.00 -0.04 1.99 1.51 1k1cA17 GLU 72 HG2 -0.57 0.02 -0.05 -0.04 2.34 1.71 1k1cA17 GLU 72 HG3 0.26 0.03 -0.26 -0.04 2.34 2.34 1k1cA17 ALA 73 H 0.12 0.47 -0.30 -0.55 8.40 8.14 1k1cA17 ALA 73 HA 0.52 0.01 0.38 -0.75 4.34 4.50 1k1cA17 ALA 73 HB3 0.29 0.01 0.20 -0.04 1.41 1.86 1k1cA17 LEU 74 H 0.08 0.62 -0.12 -0.55 8.37 8.40 1k1cA17 LEU 74 HA 0.02 0.01 0.05 -0.75 4.35 3.67 1k1cA17 LEU 74 HB2 0.04 0.12 0.07 -0.04 1.64 1.83 1k1cA17 LEU 74 HB3 0.05 -0.08 -0.05 -0.04 1.64 1.53 1k1cA17 LEU 74 HG 0.05 0.03 0.02 -0.04 1.64 1.70 1k1cA17 LEU 74 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 1k1cA17 LEU 74 HD23 0.04 -0.10 -0.42 -0.04 0.89 0.36 1k1cA17 GLU 75 H 0.06 0.57 -0.25 -0.55 8.60 8.44 1k1cA17 GLU 75 HA 0.04 0.02 0.35 -0.75 4.29 3.94 1k1cA17 GLU 75 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 1k1cA17 GLU 75 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.92 1k1cA17 GLU 75 HG2 0.03 0.24 0.11 -0.04 2.34 2.69 1k1cA17 GLU 75 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.23 1k1cA17 LYS 76 H 0.10 0.64 -0.04 -0.55 8.42 8.58 1k1cA17 LYS 76 HA 0.06 0.01 0.37 -0.75 4.32 4.00 1k1cA17 LYS 76 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 1k1cA17 LYS 76 HB3 0.12 0.00 0.13 -0.04 1.79 2.00 1k1cA17 LYS 76 HG2 0.19 0.26 0.22 -0.04 1.46 2.09 1k1cA17 LYS 76 HG3 -0.07 -0.01 0.04 -0.04 1.46 1.38 1k1cA17 LYS 76 HD2 -0.28 -0.04 -0.06 -0.04 1.69 1.26 1k1cA17 LYS 76 HD3 -0.36 -0.03 -0.06 -0.04 1.68 1.20 1k1cA17 LYS 76 HE2 -1.41 -0.03 -0.10 -0.04 2.99 1.41 1k1cA17 LYS 76 HE3 -0.51 -0.08 -0.20 -0.04 2.99 2.16 1k1cA17 LEU 77 H 0.00 0.70 -0.20 -0.55 8.37 8.32 1k1cA17 LEU 77 HA 0.07 -0.03 0.51 -0.75 4.35 4.15 1k1cA17 LEU 77 HB2 -0.12 0.24 0.12 -0.04 1.64 1.84 1k1cA17 LEU 77 HB3 -0.15 -0.00 0.02 -0.04 1.64 1.47 1k1cA17 LEU 77 HG 0.05 -0.17 0.15 -0.04 1.64 1.63 1k1cA17 LEU 77 HD13 -0.11 0.02 -0.01 -0.04 0.93 0.79 1k1cA17 LEU 77 HD23 -0.66 -0.01 0.02 -0.04 0.89 0.19 1k1cA17 ALA 78 H 0.01 0.76 0.04 -0.55 8.40 8.66 1k1cA17 ALA 78 HA 0.02 -0.08 0.49 -0.75 4.34 4.02 1k1cA17 ALA 78 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 1k1cA17 ALA 79 H 0.04 0.47 -0.50 -0.55 8.40 7.86 1k1cA17 ALA 79 HA 0.02 0.01 0.48 -0.75 4.34 4.10 1k1cA17 ALA 79 HB3 0.05 0.09 0.13 -0.04 1.41 1.63 1k1cA17 TYR 80 H 0.11 0.48 0.05 -0.55 8.29 8.38 1k1cA17 TYR 80 HA 0.01 0.01 0.33 -0.75 4.56 4.16 1k1cA17 TYR 80 HB2 -0.02 0.08 0.13 -0.04 3.06 3.20 1k1cA17 TYR 80 HB3 -0.00 -0.00 0.27 -0.04 2.98 3.20 1k1cA17 TYR 80 HD2 0.04 0.01 -0.02 -0.04 7.15 7.13 1k1cA17 TYR 80 HE2 0.06 0.08 0.03 -0.04 6.85 6.99 1k1cA17 VAL 81 H -0.07 0.77 0.15 -0.55 8.24 8.54 1k1cA17 VAL 81 HA -0.29 -0.09 0.34 -0.75 4.13 3.33 1k1cA17 VAL 81 HB 0.18 -0.14 0.02 -0.04 2.12 2.14 1k1cA17 VAL 81 HG13 0.31 0.10 0.05 -0.04 0.97 1.39 1k1cA17 VAL 81 HG23 0.04 0.09 -0.07 -0.04 0.95 0.97 1k1cA17 GLN 82 H -0.11 0.32 -0.51 -0.55 8.47 7.62 1k1cA17 GLN 82 HA -0.07 0.19 0.83 -0.75 4.36 4.56 1k1cA17 GLN 82 HB2 -0.03 -0.11 0.17 -0.04 2.15 2.14 1k1cA17 GLN 82 HB3 -0.02 -0.17 0.03 -0.04 2.02 1.82 1k1cA17 GLN 82 HG2 -0.03 0.45 0.02 -0.04 2.40 2.80 1k1cA17 GLN 82 HG3 -0.05 0.18 -0.31 -0.04 2.39 2.17 1k1cA17 GLN 82 HE21 0.00 0.44 0.08 -0.04 6.97 7.46 1k1cA17 GLN 82 HE22 0.00 -0.14 -0.01 -0.04 7.69 7.51 1k1cA17 GLU 83 H -0.19 0.43 -0.16 -0.55 8.60 8.14 1k1cA17 GLU 83 HA -0.03 0.01 0.34 -0.75 4.29 3.86 1k1cA17 GLU 83 HB2 -0.06 0.65 0.44 -0.04 2.09 3.09 1k1cA17 GLU 83 HB3 -0.10 -0.07 0.28 -0.04 1.99 2.06 1k1cA17 GLU 83 HG2 0.03 -0.06 -0.14 -0.04 2.34 2.12 1k1cA17 GLU 83 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1k1cA17 GLU 84 H -0.10 0.07 -0.06 -0.55 8.60 7.97 1k1cA17 GLU 84 HA -0.00 0.20 0.81 -0.75 4.29 4.54 1k1cA17 GLU 84 HB2 0.02 0.01 0.17 -0.04 2.09 2.26 1k1cA17 GLU 84 HB3 0.05 0.01 0.07 -0.04 1.99 2.07 1k1cA17 GLU 84 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1k1cA17 GLU 84 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1k1cA17 VAL 85 H -0.00 0.21 0.01 -0.55 8.24 7.92 1k1cA17 VAL 85 HA -0.03 0.20 0.22 -0.75 4.13 3.77 1k1cA17 VAL 85 HB -0.01 0.00 0.06 -0.04 2.12 2.13 1k1cA17 VAL 85 HG13 -0.01 0.06 -0.06 -0.04 0.97 0.91 1k1cA17 VAL 85 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.81