============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -3.921 -4.050 0.760 -99.200 -91.000 TYR 11 0.840 5.384 0.902 -1.054 -99.200 -91.000 TYR 13 0.840 0.282 -0.522 3.666 -99.200 -91.000 PHE 30 1.000 -3.623 0.757 0.156 -99.200 -91.000 TRP 37 1.040 0.427 5.116 2.716 -99.200 -91.000 TRP6 37 1.020 0.216 3.547 0.981 -99.200 -91.000 PHE 49 1.000 -0.650 1.305 -3.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA11 MET 1 HA -0.03 -0.03 0.21 -0.75 4.52 3.92 2kkdA11 MET 1 HB2 -0.00 -0.10 0.08 -0.04 2.15 2.09 2kkdA11 MET 1 HB3 -0.02 -0.00 -0.05 -0.04 2.03 1.91 2kkdA11 MET 1 HG2 -0.00 0.02 0.04 -0.04 2.63 2.65 2kkdA11 MET 1 HG3 0.02 -0.02 0.03 -0.04 2.56 2.54 2kkdA11 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 2kkdA11 LYS 2 H -0.11 0.19 0.16 -0.55 8.42 8.10 2kkdA11 LYS 2 HA -0.14 0.17 0.78 -0.75 4.32 4.37 2kkdA11 LYS 2 HB2 -0.12 -0.00 -0.21 -0.04 1.87 1.50 2kkdA11 LYS 2 HB3 -0.29 -0.03 -0.05 -0.04 1.79 1.39 2kkdA11 LYS 2 HG2 -0.18 0.06 0.06 -0.04 1.46 1.36 2kkdA11 LYS 2 HG3 -0.14 -0.04 0.22 -0.04 1.46 1.45 2kkdA11 LYS 2 HD2 -0.07 -0.00 0.04 -0.04 1.69 1.62 2kkdA11 LYS 2 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.56 2kkdA11 LYS 2 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.84 2kkdA11 LYS 2 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2kkdA11 LYS 3 H -0.25 0.19 0.21 -0.55 8.42 8.01 2kkdA11 LYS 3 HA -0.39 0.17 1.06 -0.75 4.32 4.41 2kkdA11 LYS 3 HB2 -0.12 -0.06 0.12 -0.04 1.87 1.76 2kkdA11 LYS 3 HB3 -0.07 0.11 0.10 -0.04 1.79 1.89 2kkdA11 LYS 3 HG2 -0.08 0.01 0.07 -0.04 1.46 1.42 2kkdA11 LYS 3 HG3 -0.13 0.09 0.21 -0.04 1.46 1.59 2kkdA11 LYS 3 HD2 -0.11 -0.05 -0.14 -0.04 1.69 1.36 2kkdA11 LYS 3 HD3 -0.08 -0.02 -0.05 -0.04 1.68 1.48 2kkdA11 LYS 3 HE2 -0.13 0.14 -0.13 -0.04 2.99 2.83 2kkdA11 LYS 3 HE3 -0.13 -0.10 -0.53 -0.04 2.99 2.20 2kkdA11 TYR 4 H 0.18 0.14 0.22 -0.55 8.29 8.29 2kkdA11 TYR 4 HA 0.00 0.06 1.11 -0.75 4.56 4.98 2kkdA11 TYR 4 HB2 0.08 -0.05 -0.04 -0.04 3.06 3.00 2kkdA11 TYR 4 HB3 -0.08 0.15 -0.20 -0.04 2.98 2.81 2kkdA11 TYR 4 HD2 0.07 0.01 -0.12 -0.04 7.15 7.07 2kkdA11 TYR 4 HE2 0.11 -0.00 -0.02 -0.04 6.85 6.90 2kkdA11 VAL 5 H 0.19 0.65 0.31 -0.55 8.24 8.84 2kkdA11 VAL 5 HA 0.14 0.07 0.46 -0.75 4.13 4.05 2kkdA11 VAL 5 HB 0.03 0.01 -0.07 -0.04 2.12 2.04 2kkdA11 VAL 5 HG13 0.01 -0.07 -0.07 -0.04 0.97 0.80 2kkdA11 VAL 5 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 2kkdA11 CYS 6 H -0.11 -0.01 0.14 -0.55 8.50 7.97 2kkdA11 CYS 6 HA -1.07 0.23 0.52 -0.75 4.58 3.51 2kkdA11 CYS 6 HB2 -0.70 0.20 0.12 -0.04 2.97 2.55 2kkdA11 CYS 6 HB3 -0.12 -0.26 0.26 -0.04 2.97 2.80 2kkdA11 THR 7 H -0.24 0.71 0.33 -0.55 8.28 8.54 2kkdA11 THR 7 HA -0.06 0.18 0.74 -0.75 4.39 4.49 2kkdA11 THR 7 HB -0.03 0.00 0.14 -0.04 4.32 4.39 2kkdA11 THR 7 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 2kkdA11 VAL 8 H -0.09 -0.18 -0.50 -0.55 8.24 6.92 2kkdA11 VAL 8 HA -0.03 0.25 0.78 -0.75 4.13 4.38 2kkdA11 VAL 8 HB -0.05 -0.16 0.04 -0.04 2.12 1.91 2kkdA11 VAL 8 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 2kkdA11 VAL 8 HG23 -0.03 -0.00 -0.24 -0.04 0.95 0.64 2kkdA11 CYS 9 H -0.05 -0.23 0.05 -0.55 8.50 7.71 2kkdA11 CYS 9 HA -0.01 0.31 0.96 -0.75 4.58 5.08 2kkdA11 CYS 9 HB2 -0.01 0.12 -0.01 -0.04 2.97 3.04 2kkdA11 CYS 9 HB3 -0.02 -0.05 -0.10 -0.04 2.97 2.76 2kkdA11 GLY 10 H -0.01 -0.20 0.06 -0.55 8.43 7.72 2kkdA11 GLY 10 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 2kkdA11 GLY 10 HA3 0.03 0.28 0.88 -0.51 4.01 4.69 2kkdA11 TYR 11 H 0.09 -0.13 0.16 -0.55 8.29 7.87 2kkdA11 TYR 11 HA 0.09 0.24 0.77 -0.75 4.56 4.91 2kkdA11 TYR 11 HB2 0.06 0.11 -0.14 -0.04 3.06 3.05 2kkdA11 TYR 11 HB3 0.09 -0.19 0.07 -0.04 2.98 2.92 2kkdA11 TYR 11 HD2 0.27 -0.04 -0.04 -0.04 7.15 7.29 2kkdA11 TYR 11 HE2 0.12 0.05 -0.04 -0.04 6.85 6.94 2kkdA11 GLU 12 H 0.08 0.17 0.08 -0.55 8.60 8.39 2kkdA11 GLU 12 HA 0.07 0.23 0.66 -0.75 4.29 4.50 2kkdA11 GLU 12 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 2kkdA11 GLU 12 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 2kkdA11 GLU 12 HG2 0.00 -0.03 -0.10 -0.04 2.34 2.18 2kkdA11 GLU 12 HG3 0.05 0.34 0.17 -0.04 2.34 2.86 2kkdA11 TYR 13 H 0.28 0.15 0.23 -0.55 8.29 8.40 2kkdA11 TYR 13 HA -0.14 0.16 0.72 -0.75 4.56 4.55 2kkdA11 TYR 13 HB2 0.40 0.06 0.03 -0.04 3.06 3.51 2kkdA11 TYR 13 HB3 0.37 -0.11 0.12 -0.04 2.98 3.31 2kkdA11 TYR 13 HD2 0.49 -0.03 -0.03 -0.04 7.15 7.54 2kkdA11 TYR 13 HE2 0.04 -0.04 -0.14 -0.04 6.85 6.68 2kkdA11 ASP 14 H -0.34 0.29 0.16 -0.55 8.40 7.96 2kkdA11 ASP 14 HA -0.28 0.27 1.06 -0.75 4.63 4.93 2kkdA11 ASP 14 HB2 -0.09 0.09 0.16 -0.04 2.71 2.83 2kkdA11 ASP 14 HB3 -0.14 -0.18 0.08 -0.04 2.70 2.41 2kkdA11 PRO 15 HA -0.29 0.16 0.58 -0.51 4.44 4.38 2kkdA11 PRO 15 HB2 0.04 0.09 -0.08 -0.04 2.28 2.29 2kkdA11 PRO 15 HB3 0.28 -0.21 0.23 -0.04 2.02 2.27 2kkdA11 PRO 15 HG2 -0.04 0.12 0.10 -0.04 2.03 2.17 2kkdA11 PRO 15 HG3 0.17 0.05 0.19 -0.04 2.03 2.40 2kkdA11 PRO 15 HD2 -0.18 0.05 0.25 -0.04 3.68 3.75 2kkdA11 PRO 15 HD3 -0.26 0.28 0.12 -0.04 3.65 3.76 2kkdA11 ALA 16 H -0.13 0.18 -0.06 -0.55 8.40 7.85 2kkdA11 ALA 16 HA -0.04 0.08 0.52 -0.75 4.34 4.15 2kkdA11 ALA 16 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 2kkdA11 GLU 17 H -0.13 0.06 -0.91 -0.55 8.60 7.08 2kkdA11 GLU 17 HA -0.02 0.21 0.96 -0.75 4.29 4.70 2kkdA11 GLU 17 HB2 -0.04 -0.08 -0.11 -0.04 2.09 1.82 2kkdA11 GLU 17 HB3 -0.04 0.10 0.04 -0.04 1.99 2.04 2kkdA11 GLU 17 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.22 2kkdA11 GLU 17 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 2kkdA11 GLY 18 H -0.10 0.83 0.24 -0.55 8.43 8.85 2kkdA11 GLY 18 HA2 0.11 0.06 0.20 -0.51 4.01 3.86 2kkdA11 GLY 18 HA3 0.08 0.18 0.44 -0.51 4.01 4.20 2kkdA11 ASP 19 H 0.15 0.32 -0.05 -0.55 8.40 8.27 2kkdA11 ASP 19 HA 0.21 0.10 0.38 -0.75 4.63 4.56 2kkdA11 ASP 19 HB2 0.62 0.13 -0.45 -0.04 2.71 2.97 2kkdA11 ASP 19 HB3 0.43 -0.08 -0.12 -0.04 2.70 2.89 2kkdA11 PRO 20 HA 0.07 0.08 0.62 -0.51 4.44 4.70 2kkdA11 PRO 20 HB2 0.04 0.07 -0.00 -0.04 2.28 2.35 2kkdA11 PRO 20 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 2kkdA11 PRO 20 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 2kkdA11 PRO 20 HG3 0.06 0.08 0.07 -0.04 2.03 2.19 2kkdA11 PRO 20 HD2 0.12 0.10 0.21 -0.04 3.68 4.07 2kkdA11 PRO 20 HD3 0.11 0.18 0.12 -0.04 3.65 4.02 2kkdA11 ASP 21 H 0.07 0.14 -0.04 -0.55 8.40 8.02 2kkdA11 ASP 21 HA -0.00 0.05 0.33 -0.75 4.63 4.25 2kkdA11 ASP 21 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.75 2kkdA11 ASP 21 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.62 2kkdA11 ASN 22 H 0.09 0.06 -0.57 -0.55 8.53 7.57 2kkdA11 ASN 22 HA 0.03 0.22 0.91 -0.75 4.76 5.16 2kkdA11 ASN 22 HB2 0.16 0.00 0.13 -0.04 2.88 3.13 2kkdA11 ASN 22 HB3 0.01 0.07 0.00 -0.04 2.79 2.83 2kkdA11 ASN 22 HD21 -0.33 0.15 0.00 -0.04 7.03 6.81 2kkdA11 ASN 22 HD22 -1.00 0.02 -0.04 -0.04 7.74 6.68 2kkdA11 GLY 23 H 0.06 0.76 -0.31 -0.55 8.43 8.39 2kkdA11 GLY 23 HA2 0.06 -0.08 0.46 -0.51 4.01 3.93 2kkdA11 GLY 23 HA3 0.04 -0.04 0.33 -0.51 4.01 3.84 2kkdA11 VAL 24 H 0.09 0.17 0.09 -0.55 8.24 8.04 2kkdA11 VAL 24 HA 0.06 0.18 0.91 -0.75 4.13 4.52 2kkdA11 VAL 24 HB 0.20 -0.09 0.06 -0.04 2.12 2.25 2kkdA11 VAL 24 HG13 0.10 0.02 -0.11 -0.04 0.97 0.95 2kkdA11 VAL 24 HG23 0.14 0.05 -0.18 -0.04 0.95 0.93 2kkdA11 LYS 25 H 0.03 0.13 0.15 -0.55 8.42 8.17 2kkdA11 LYS 25 HA 0.03 0.19 0.84 -0.75 4.32 4.62 2kkdA11 LYS 25 HB2 0.01 0.06 0.11 -0.04 1.87 2.02 2kkdA11 LYS 25 HB3 0.02 -0.05 0.03 -0.04 1.79 1.74 2kkdA11 LYS 25 HG2 0.01 -0.10 0.05 -0.04 1.46 1.38 2kkdA11 LYS 25 HG3 0.01 0.17 -0.23 -0.04 1.46 1.36 2kkdA11 LYS 25 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2kkdA11 LYS 25 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2kkdA11 LYS 25 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kkdA11 LYS 25 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2kkdA11 PRO 26 HA -0.00 -0.05 -0.19 -0.51 4.44 3.69 2kkdA11 PRO 26 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 2kkdA11 PRO 26 HB3 -0.00 0.03 0.21 -0.04 2.02 2.22 2kkdA11 PRO 26 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 2kkdA11 PRO 26 HG3 0.01 -0.01 0.13 -0.04 2.03 2.12 2kkdA11 PRO 26 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2kkdA11 PRO 26 HD3 0.02 0.12 0.28 -0.04 3.65 4.03 2kkdA11 GLY 27 H -0.02 0.04 0.11 -0.55 8.43 8.01 2kkdA11 GLY 27 HA2 -0.01 -0.09 0.29 -0.51 4.01 3.69 2kkdA11 GLY 27 HA3 -0.01 0.08 0.56 -0.51 4.01 4.14 2kkdA11 THR 28 H 0.00 0.19 -0.49 -0.55 8.28 7.43 2kkdA11 THR 28 HA -0.00 -0.02 0.45 -0.75 4.39 4.07 2kkdA11 THR 28 HB 0.02 0.05 0.06 -0.04 4.32 4.41 2kkdA11 THR 28 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 2kkdA11 SER 29 H 0.00 0.11 0.18 -0.55 8.46 8.21 2kkdA11 SER 29 HA 0.14 0.21 0.73 -0.75 4.49 4.82 2kkdA11 SER 29 HB2 0.11 -0.03 0.12 -0.04 3.95 4.11 2kkdA11 SER 29 HB3 0.05 0.17 0.09 -0.04 3.93 4.20 2kkdA11 PHE 30 H 0.36 0.23 0.17 -0.55 8.34 8.55 2kkdA11 PHE 30 HA -0.63 0.13 0.38 -0.75 4.62 3.74 2kkdA11 PHE 30 HB2 -0.29 0.03 0.11 -0.04 3.15 2.95 2kkdA11 PHE 30 HB3 -0.78 0.01 0.03 -0.04 3.06 2.27 2kkdA11 PHE 30 HD2 -0.82 -0.01 -0.21 -0.04 7.28 6.20 2kkdA11 PHE 30 HE2 -1.04 0.05 -0.05 -0.04 7.38 6.29 2kkdA11 PHE 30 HZ -0.86 -0.07 0.06 -0.04 7.32 6.40 2kkdA11 ASP 31 H 0.05 0.04 -0.31 -0.55 8.40 7.62 2kkdA11 ASP 31 HA -0.01 0.15 0.42 -0.75 4.63 4.43 2kkdA11 ASP 31 HB2 0.03 -0.07 0.02 -0.04 2.71 2.66 2kkdA11 ASP 31 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2kkdA11 ASP 32 H -0.12 0.34 -0.55 -0.55 8.40 7.51 2kkdA11 ASP 32 HA -0.08 0.17 0.84 -0.75 4.63 4.81 2kkdA11 ASP 32 HB2 -0.05 -0.13 0.11 -0.04 2.71 2.59 2kkdA11 ASP 32 HB3 -0.08 0.02 -0.05 -0.04 2.70 2.54 2kkdA11 LEU 33 H -0.39 0.00 -0.19 -0.55 8.37 7.25 2kkdA11 LEU 33 HA -0.37 0.04 0.35 -0.75 4.35 3.61 2kkdA11 LEU 33 HB2 -1.25 0.17 0.16 -0.04 1.64 0.68 2kkdA11 LEU 33 HB3 -1.21 0.04 0.05 -0.04 1.64 0.48 2kkdA11 LEU 33 HG -0.75 -0.01 -0.15 -0.04 1.64 0.69 2kkdA11 LEU 33 HD13 -3.20 -0.03 -0.06 -0.04 0.93 -2.40 2kkdA11 LEU 33 HD23 -0.47 0.00 -0.05 -0.04 0.89 0.33 2kkdA11 PRO 34 HA -0.07 0.17 0.54 -0.51 4.44 4.57 2kkdA11 PRO 34 HB2 0.03 -0.19 0.02 -0.04 2.28 2.09 2kkdA11 PRO 34 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 2kkdA11 PRO 34 HG2 0.14 0.02 -0.02 -0.04 2.03 2.14 2kkdA11 PRO 34 HG3 0.02 0.16 0.08 -0.04 2.03 2.25 2kkdA11 PRO 34 HD2 -0.25 0.06 0.18 -0.04 3.68 3.62 2kkdA11 PRO 34 HD3 -0.17 0.17 0.21 -0.04 3.65 3.82 2kkdA11 ALA 35 H -0.02 0.18 0.19 -0.55 8.40 8.20 2kkdA11 ALA 35 HA -0.00 0.13 0.57 -0.75 4.34 4.28 2kkdA11 ALA 35 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2kkdA11 ASP 36 H 0.03 0.09 -0.07 -0.55 8.40 7.89 2kkdA11 ASP 36 HA 0.02 0.14 0.49 -0.75 4.63 4.52 2kkdA11 ASP 36 HB2 0.02 0.02 0.01 -0.04 2.71 2.73 2kkdA11 ASP 36 HB3 0.00 0.07 0.13 -0.04 2.70 2.86 2kkdA11 TRP 37 H 0.15 0.11 -1.08 -0.55 7.97 6.61 2kkdA11 TRP 37 HA -0.09 0.10 0.46 -0.75 4.62 4.33 2kkdA11 TRP 37 HB2 -0.20 -0.07 0.04 -0.04 3.23 2.95 2kkdA11 TRP 37 HB3 -0.32 0.13 0.08 -0.04 3.23 3.08 2kkdA11 TRP 37 HD1 -0.11 0.03 -0.04 -0.04 7.22 7.05 2kkdA11 TRP 37 HE1 0.01 -0.07 -0.11 -0.04 10.20 9.99 2kkdA11 TRP 37 HE3 -0.56 -0.19 -0.11 -0.04 7.59 6.69 2kkdA11 TRP 37 HZ2 0.06 -0.06 -0.05 -0.04 7.44 7.35 2kkdA11 TRP 37 HZ3 -1.58 -0.14 -0.20 -0.04 7.13 5.17 2kkdA11 TRP 37 HH2 -0.37 -0.10 -0.08 -0.04 7.19 6.61 2kkdA11 VAL 38 H 0.20 0.01 -0.04 -0.55 8.24 7.85 2kkdA11 VAL 38 HA 0.16 -0.28 0.33 -0.75 4.13 3.58 2kkdA11 VAL 38 HB -0.00 0.43 0.08 -0.04 2.12 2.58 2kkdA11 VAL 38 HG13 0.04 -0.06 0.01 -0.04 0.97 0.91 2kkdA11 VAL 38 HG23 -0.14 0.00 -0.58 -0.04 0.95 0.19 2kkdA11 CYS 39 H 0.02 0.80 0.03 -0.55 8.50 8.80 2kkdA11 CYS 39 HA -0.23 0.26 0.76 -0.75 4.58 4.61 2kkdA11 CYS 39 HB2 0.46 0.05 -0.06 -0.04 2.97 3.38 2kkdA11 CYS 39 HB3 0.08 -0.09 0.09 -0.04 2.97 3.02 2kkdA11 PRO 40 HA -0.26 0.15 0.37 -0.51 4.44 4.19 2kkdA11 PRO 40 HB2 -0.28 -0.03 0.19 -0.04 2.28 2.13 2kkdA11 PRO 40 HB3 -0.31 0.10 0.03 -0.04 2.02 1.80 2kkdA11 PRO 40 HG2 -0.38 -0.04 0.03 -0.04 2.03 1.60 2kkdA11 PRO 40 HG3 -0.56 0.07 0.02 -0.04 2.03 1.51 2kkdA11 PRO 40 HD2 -0.46 -0.02 0.10 -0.04 3.68 3.26 2kkdA11 PRO 40 HD3 -1.25 0.63 0.21 -0.04 3.65 3.20 2kkdA11 VAL 41 H -0.20 0.27 -0.62 -0.55 8.24 7.14 2kkdA11 VAL 41 HA -0.18 0.22 0.73 -0.75 4.13 4.15 2kkdA11 VAL 41 HB -0.14 -0.18 -0.10 -0.04 2.12 1.65 2kkdA11 VAL 41 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.78 2kkdA11 VAL 41 HG23 -0.69 -0.02 -0.44 -0.04 0.95 -0.25 2kkdA11 CYS 42 H -0.09 -0.08 0.13 -0.55 8.50 7.91 2kkdA11 CYS 42 HA -0.05 0.31 0.99 -0.75 4.58 5.08 2kkdA11 CYS 42 HB2 -0.03 0.09 0.03 -0.04 2.97 3.03 2kkdA11 CYS 42 HB3 -0.03 0.01 -0.07 -0.04 2.97 2.84 2kkdA11 GLY 43 H -0.05 -0.01 0.24 -0.55 8.43 8.06 2kkdA11 GLY 43 HA2 -0.06 0.12 0.33 -0.51 4.01 3.90 2kkdA11 GLY 43 HA3 -0.03 0.19 0.74 -0.51 4.01 4.39 2kkdA11 ALA 44 H -0.00 0.03 0.01 -0.55 8.40 7.89 2kkdA11 ALA 44 HA 0.04 0.11 0.35 -0.75 4.34 4.09 2kkdA11 ALA 44 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 2kkdA11 PRO 45 HA 0.14 0.19 0.67 -0.51 4.44 4.93 2kkdA11 PRO 45 HB2 0.12 -0.15 0.11 -0.04 2.28 2.32 2kkdA11 PRO 45 HB3 0.08 0.16 0.17 -0.04 2.02 2.38 2kkdA11 PRO 45 HG2 0.09 0.01 0.03 -0.04 2.03 2.12 2kkdA11 PRO 45 HG3 0.06 0.11 0.07 -0.04 2.03 2.23 2kkdA11 PRO 45 HD2 0.08 0.08 0.19 -0.04 3.68 3.99 2kkdA11 PRO 45 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 2kkdA11 LYS 46 H 0.21 0.25 0.23 -0.55 8.42 8.56 2kkdA11 LYS 46 HA 0.58 0.10 0.29 -0.75 4.32 4.53 2kkdA11 LYS 46 HB2 -0.57 0.06 0.07 -0.04 1.87 1.39 2kkdA11 LYS 46 HB3 0.17 -0.03 0.14 -0.04 1.79 2.03 2kkdA11 LYS 46 HG2 0.06 -0.11 0.05 -0.04 1.46 1.42 2kkdA11 LYS 46 HG3 0.12 0.01 -0.35 -0.04 1.46 1.20 2kkdA11 LYS 46 HD2 -0.53 0.04 -0.11 -0.04 1.69 1.05 2kkdA11 LYS 46 HD3 -0.12 -0.01 -0.20 -0.04 1.68 1.32 2kkdA11 LYS 46 HE2 -0.15 0.15 -0.17 -0.04 2.99 2.78 2kkdA11 LYS 46 HE3 -0.03 -0.11 -0.11 -0.04 2.99 2.69 2kkdA11 SER 47 H 0.20 0.01 -0.47 -0.55 8.46 7.66 2kkdA11 SER 47 HA 0.16 0.17 0.46 -0.75 4.49 4.51 2kkdA11 SER 47 HB2 0.10 -0.04 0.06 -0.04 3.95 4.03 2kkdA11 SER 47 HB3 0.09 0.02 -0.06 -0.04 3.93 3.94 2kkdA11 GLU 48 H 0.33 0.54 -0.61 -0.55 8.60 8.32 2kkdA11 GLU 48 HA 0.08 0.24 0.82 -0.75 4.29 4.68 2kkdA11 GLU 48 HB2 0.11 0.07 0.06 -0.04 2.09 2.29 2kkdA11 GLU 48 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 2kkdA11 GLU 48 HG2 0.06 0.09 -0.16 -0.04 2.34 2.29 2kkdA11 GLU 48 HG3 0.10 -0.07 -0.08 -0.04 2.34 2.25 2kkdA11 PHE 49 H 0.26 0.35 -0.49 -0.55 8.34 7.91 2kkdA11 PHE 49 HA 0.02 0.07 0.94 -0.75 4.62 4.90 2kkdA11 PHE 49 HB2 -0.18 0.36 0.09 -0.04 3.15 3.38 2kkdA11 PHE 49 HB3 -0.65 -0.04 -0.14 -0.04 3.06 2.19 2kkdA11 PHE 49 HD2 0.21 -0.02 -0.24 -0.04 7.28 7.19 2kkdA11 PHE 49 HE2 0.35 0.11 -0.26 -0.04 7.38 7.54 2kkdA11 PHE 49 HZ 0.39 -0.02 -0.10 -0.04 7.32 7.55 2kkdA11 GLU 50 H 0.00 0.51 0.22 -0.55 8.60 8.79 2kkdA11 GLU 50 HA 0.03 0.24 0.96 -0.75 4.29 4.76 2kkdA11 GLU 50 HB2 0.00 -0.00 -0.05 -0.04 2.09 2.00 2kkdA11 GLU 50 HB3 0.02 0.01 -0.12 -0.04 1.99 1.85 2kkdA11 GLU 50 HG2 0.03 -0.07 0.12 -0.04 2.34 2.37 2kkdA11 GLU 50 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2kkdA11 ALA 51 H 0.06 0.19 0.11 -0.55 8.40 8.21 2kkdA11 ALA 51 HA 0.07 0.11 0.83 -0.75 4.34 4.60 2kkdA11 ALA 51 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2kkdA11 ALA 52 H 0.00 0.39 0.14 -0.55 8.40 8.38 2kkdA11 ALA 52 HA -0.02 0.15 0.37 -0.75 4.34 4.09 2kkdA11 ALA 52 HB3 0.00 0.04 -0.14 -0.04 1.41 1.28