============================================================================= 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 -3.514 -4.044 1.324 -99.200 -91.000 TYR 11 0.840 5.663 1.304 -1.272 -99.200 -91.000 TYR 13 0.840 0.547 -0.238 3.987 -99.200 -91.000 PHE 30 1.000 -3.012 1.100 0.614 -99.200 -91.000 TRP 37 1.040 0.427 6.016 2.467 -99.200 -91.000 TRP6 37 1.020 0.474 4.477 0.695 -99.200 -91.000 PHE 49 1.000 -0.605 1.416 -3.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA14 MET 1 HA -0.03 -0.08 0.13 -0.75 4.52 3.78 2kkdA14 MET 1 HB2 -0.04 -0.01 0.00 -0.04 2.15 2.06 2kkdA14 MET 1 HB3 -0.06 0.04 0.16 -0.04 2.03 2.13 2kkdA14 MET 1 HG2 -0.03 -0.02 0.03 -0.04 2.63 2.58 2kkdA14 MET 1 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 2kkdA14 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2kkdA14 LYS 2 H -0.10 0.06 0.04 -0.55 8.42 7.87 2kkdA14 LYS 2 HA -0.52 -0.10 0.32 -0.75 4.32 3.27 2kkdA14 LYS 2 HB2 -0.11 0.05 -0.38 -0.04 1.87 1.40 2kkdA14 LYS 2 HB3 -0.17 -0.00 0.12 -0.04 1.79 1.70 2kkdA14 LYS 2 HG2 -0.04 0.01 0.03 -0.04 1.46 1.41 2kkdA14 LYS 2 HG3 -0.05 -0.10 0.12 -0.04 1.46 1.39 2kkdA14 LYS 2 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 2kkdA14 LYS 2 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2kkdA14 LYS 2 HE2 0.12 -0.03 0.03 -0.04 2.99 3.06 2kkdA14 LYS 2 HE3 0.13 -0.06 0.08 -0.04 2.99 3.10 2kkdA14 LYS 3 H -0.41 -0.02 0.20 -0.55 8.42 7.63 2kkdA14 LYS 3 HA -0.18 0.16 0.56 -0.75 4.32 4.10 2kkdA14 LYS 3 HB2 -0.14 0.17 0.09 -0.04 1.87 1.95 2kkdA14 LYS 3 HB3 -0.09 -0.00 0.11 -0.04 1.79 1.76 2kkdA14 LYS 3 HG2 -0.15 -0.09 -0.02 -0.04 1.46 1.16 2kkdA14 LYS 3 HG3 -0.09 0.03 0.01 -0.04 1.46 1.37 2kkdA14 LYS 3 HD2 -0.08 0.04 0.05 -0.04 1.69 1.66 2kkdA14 LYS 3 HD3 -0.11 0.03 0.27 -0.04 1.68 1.82 2kkdA14 LYS 3 HE2 -0.08 -0.19 0.11 -0.04 2.99 2.78 2kkdA14 LYS 3 HE3 -0.08 -0.00 0.08 -0.04 2.99 2.95 2kkdA14 TYR 4 H 0.06 0.09 0.12 -0.55 8.29 8.01 2kkdA14 TYR 4 HA -0.01 0.01 0.95 -0.75 4.56 4.76 2kkdA14 TYR 4 HB2 -0.01 -0.03 -0.09 -0.04 3.06 2.89 2kkdA14 TYR 4 HB3 -0.09 0.15 -0.33 -0.04 2.98 2.67 2kkdA14 TYR 4 HD2 0.09 0.04 -0.13 -0.04 7.15 7.11 2kkdA14 TYR 4 HE2 0.16 -0.00 -0.01 -0.04 6.85 6.95 2kkdA14 VAL 5 H 0.12 0.61 0.28 -0.55 8.24 8.70 2kkdA14 VAL 5 HA 0.10 0.26 0.75 -0.75 4.13 4.48 2kkdA14 VAL 5 HB 0.02 0.12 -0.27 -0.04 2.12 1.96 2kkdA14 VAL 5 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.86 2kkdA14 VAL 5 HG23 0.01 -0.08 -0.05 -0.04 0.95 0.79 2kkdA14 CYS 6 H -0.05 0.35 0.28 -0.55 8.50 8.53 2kkdA14 CYS 6 HA -2.56 0.12 0.32 -0.75 4.58 1.71 2kkdA14 CYS 6 HB2 0.04 0.09 0.13 -0.04 2.97 3.19 2kkdA14 CYS 6 HB3 -0.03 -0.28 0.20 -0.04 2.97 2.83 2kkdA14 THR 7 H -0.16 -0.13 -0.28 -0.55 8.28 7.16 2kkdA14 THR 7 HA -0.08 -0.03 0.21 -0.75 4.39 3.73 2kkdA14 THR 7 HB -0.16 0.71 0.28 -0.04 4.32 5.10 2kkdA14 THR 7 HG23 -0.04 -0.02 0.08 -0.04 1.22 1.20 2kkdA14 VAL 8 H -0.08 -0.37 -0.11 -0.55 8.24 7.14 2kkdA14 VAL 8 HA -0.03 0.22 0.61 -0.75 4.13 4.17 2kkdA14 VAL 8 HB -0.03 -0.17 -0.07 -0.04 2.12 1.80 2kkdA14 VAL 8 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2kkdA14 VAL 8 HG23 -0.07 0.07 -0.47 -0.04 0.95 0.43 2kkdA14 CYS 9 H -0.03 -0.25 0.11 -0.55 8.50 7.78 2kkdA14 CYS 9 HA -0.00 0.33 0.97 -0.75 4.58 5.12 2kkdA14 CYS 9 HB2 0.00 0.11 0.04 -0.04 2.97 3.08 2kkdA14 CYS 9 HB3 -0.01 0.00 -0.09 -0.04 2.97 2.83 2kkdA14 GLY 10 H 0.03 -0.14 0.07 -0.55 8.43 7.84 2kkdA14 GLY 10 HA2 0.03 -0.07 0.36 -0.51 4.01 3.82 2kkdA14 GLY 10 HA3 0.05 0.33 0.83 -0.51 4.01 4.71 2kkdA14 TYR 11 H 0.11 0.02 0.12 -0.55 8.29 7.99 2kkdA14 TYR 11 HA 0.11 0.19 0.54 -0.75 4.56 4.64 2kkdA14 TYR 11 HB2 0.10 0.19 -0.19 -0.04 3.06 3.12 2kkdA14 TYR 11 HB3 0.16 -0.20 0.08 -0.04 2.98 2.98 2kkdA14 TYR 11 HD2 0.44 -0.02 -0.02 -0.04 7.15 7.51 2kkdA14 TYR 11 HE2 0.47 0.03 -0.09 -0.04 6.85 7.22 2kkdA14 GLU 12 H -0.04 0.21 0.13 -0.55 8.60 8.35 2kkdA14 GLU 12 HA 0.07 0.29 0.96 -0.75 4.29 4.85 2kkdA14 GLU 12 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.13 2kkdA14 GLU 12 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2kkdA14 GLU 12 HG2 0.00 0.15 -0.01 -0.04 2.34 2.44 2kkdA14 GLU 12 HG3 0.03 -0.15 0.03 -0.04 2.34 2.21 2kkdA14 TYR 13 H 0.31 0.21 0.09 -0.55 8.29 8.35 2kkdA14 TYR 13 HA -0.07 0.20 0.78 -0.75 4.56 4.72 2kkdA14 TYR 13 HB2 0.36 0.03 -0.09 -0.04 3.06 3.33 2kkdA14 TYR 13 HB3 0.39 -0.09 0.03 -0.04 2.98 3.27 2kkdA14 TYR 13 HD2 0.39 -0.08 -0.17 -0.04 7.15 7.26 2kkdA14 TYR 13 HE2 0.01 -0.09 -0.22 -0.04 6.85 6.50 2kkdA14 ASP 14 H -0.46 0.35 0.14 -0.55 8.40 7.88 2kkdA14 ASP 14 HA -0.19 0.16 0.99 -0.75 4.63 4.84 2kkdA14 ASP 14 HB2 -0.19 0.13 0.13 -0.04 2.71 2.74 2kkdA14 ASP 14 HB3 -0.18 -0.20 -0.01 -0.04 2.70 2.27 2kkdA14 PRO 15 HA -0.07 0.19 0.62 -0.51 4.44 4.67 2kkdA14 PRO 15 HB2 0.13 0.07 -0.00 -0.04 2.28 2.43 2kkdA14 PRO 15 HB3 0.45 -0.24 0.29 -0.04 2.02 2.48 2kkdA14 PRO 15 HG2 0.02 0.07 0.15 -0.04 2.03 2.24 2kkdA14 PRO 15 HG3 0.19 -0.06 0.18 -0.04 2.03 2.31 2kkdA14 PRO 15 HD2 -0.09 0.08 0.34 -0.04 3.68 3.97 2kkdA14 PRO 15 HD3 -0.00 0.35 0.36 -0.04 3.65 4.32 2kkdA14 ALA 16 H -0.08 0.17 0.02 -0.55 8.40 7.97 2kkdA14 ALA 16 HA -0.02 0.03 0.63 -0.75 4.34 4.23 2kkdA14 ALA 16 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2kkdA14 GLU 17 H -0.14 0.14 -0.80 -0.55 8.60 7.25 2kkdA14 GLU 17 HA -0.05 0.18 0.85 -0.75 4.29 4.52 2kkdA14 GLU 17 HB2 -0.07 -0.07 -0.14 -0.04 2.09 1.77 2kkdA14 GLU 17 HB3 -0.10 0.06 0.03 -0.04 1.99 1.94 2kkdA14 GLU 17 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 2kkdA14 GLU 17 HG3 -0.03 0.02 0.12 -0.04 2.34 2.41 2kkdA14 GLY 18 H -0.09 0.02 -0.26 -0.55 8.43 7.56 2kkdA14 GLY 18 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 2kkdA14 GLY 18 HA3 -0.00 0.10 -0.21 -0.51 4.01 3.39 2kkdA14 ASP 19 H 0.09 0.31 0.18 -0.55 8.40 8.43 2kkdA14 ASP 19 HA 0.12 0.12 0.49 -0.75 4.63 4.61 2kkdA14 ASP 19 HB2 0.28 0.15 -0.29 -0.04 2.71 2.81 2kkdA14 ASP 19 HB3 0.55 -0.08 -0.00 -0.04 2.70 3.12 2kkdA14 PRO 20 HA 0.11 -0.01 0.61 -0.51 4.44 4.63 2kkdA14 PRO 20 HB2 0.07 0.00 0.16 -0.04 2.28 2.48 2kkdA14 PRO 20 HB3 0.07 0.06 0.15 -0.04 2.02 2.25 2kkdA14 PRO 20 HG2 0.10 0.07 0.05 -0.04 2.03 2.21 2kkdA14 PRO 20 HG3 0.07 0.07 0.09 -0.04 2.03 2.23 2kkdA14 PRO 20 HD2 0.19 0.13 0.20 -0.04 3.68 4.15 2kkdA14 PRO 20 HD3 0.10 0.22 0.21 -0.04 3.65 4.13 2kkdA14 ASP 21 H 0.06 0.17 0.09 -0.55 8.40 8.18 2kkdA14 ASP 21 HA 0.02 0.04 0.38 -0.75 4.63 4.32 2kkdA14 ASP 21 HB2 0.05 -0.02 -0.29 -0.04 2.71 2.41 2kkdA14 ASP 21 HB3 0.01 0.10 0.34 -0.04 2.70 3.11 2kkdA14 ASN 22 H 0.13 0.03 -0.75 -0.55 8.53 7.39 2kkdA14 ASN 22 HA 0.04 0.25 0.97 -0.75 4.76 5.26 2kkdA14 ASN 22 HB2 0.30 0.03 -0.03 -0.04 2.88 3.14 2kkdA14 ASN 22 HB3 0.17 0.02 -0.10 -0.04 2.79 2.84 2kkdA14 ASN 22 HD21 -0.05 -0.01 -0.26 -0.04 7.03 6.67 2kkdA14 ASN 22 HD22 -0.36 0.03 -0.12 -0.04 7.74 7.26 2kkdA14 GLY 23 H 0.13 0.05 0.08 -0.55 8.43 8.15 2kkdA14 GLY 23 HA2 0.06 -0.03 0.29 -0.51 4.01 3.82 2kkdA14 GLY 23 HA3 0.05 0.23 0.88 -0.51 4.01 4.66 2kkdA14 VAL 24 H 0.10 0.29 0.17 -0.55 8.24 8.26 2kkdA14 VAL 24 HA 0.04 0.19 0.99 -0.75 4.13 4.60 2kkdA14 VAL 24 HB 0.16 0.08 0.27 -0.04 2.12 2.59 2kkdA14 VAL 24 HG13 0.08 0.07 -0.13 -0.04 0.97 0.95 2kkdA14 VAL 24 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 2kkdA14 LYS 25 H 0.02 0.15 0.10 -0.55 8.42 8.13 2kkdA14 LYS 25 HA 0.02 0.14 0.56 -0.75 4.32 4.29 2kkdA14 LYS 25 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 2kkdA14 LYS 25 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2kkdA14 LYS 25 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 2kkdA14 LYS 25 HG3 0.01 -0.08 -0.30 -0.04 1.46 1.04 2kkdA14 LYS 25 HD2 0.00 0.35 -0.11 -0.04 1.69 1.89 2kkdA14 LYS 25 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2kkdA14 LYS 25 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2kkdA14 LYS 25 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.85 2kkdA14 PRO 26 HA -0.02 -0.13 0.25 -0.51 4.44 4.02 2kkdA14 PRO 26 HB2 -0.01 0.11 0.01 -0.04 2.28 2.34 2kkdA14 PRO 26 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 2kkdA14 PRO 26 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 2kkdA14 PRO 26 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 2kkdA14 PRO 26 HD2 0.00 0.09 0.17 -0.04 3.68 3.89 2kkdA14 PRO 26 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2kkdA14 GLY 27 H -0.02 0.08 0.30 -0.55 8.43 8.24 2kkdA14 GLY 27 HA2 -0.00 -0.07 0.34 -0.51 4.01 3.76 2kkdA14 GLY 27 HA3 -0.00 0.13 0.67 -0.51 4.01 4.30 2kkdA14 THR 28 H 0.01 0.23 0.05 -0.55 8.28 8.02 2kkdA14 THR 28 HA 0.02 0.10 0.78 -0.75 4.39 4.54 2kkdA14 THR 28 HB 0.04 0.03 0.06 -0.04 4.32 4.41 2kkdA14 THR 28 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.10 2kkdA14 SER 29 H 0.03 0.18 0.16 -0.55 8.46 8.28 2kkdA14 SER 29 HA 0.20 0.15 0.84 -0.75 4.49 4.93 2kkdA14 SER 29 HB2 0.14 -0.03 0.09 -0.04 3.95 4.11 2kkdA14 SER 29 HB3 0.07 0.12 0.04 -0.04 3.93 4.12 2kkdA14 PHE 30 H 0.37 0.18 0.14 -0.55 8.34 8.48 2kkdA14 PHE 30 HA -0.65 0.12 0.32 -0.75 4.62 3.65 2kkdA14 PHE 30 HB2 -0.45 -0.02 0.06 -0.04 3.15 2.70 2kkdA14 PHE 30 HB3 -0.98 0.03 -0.02 -0.04 3.06 2.04 2kkdA14 PHE 30 HD2 -1.09 -0.01 -0.22 -0.04 7.28 5.92 2kkdA14 PHE 30 HE2 -0.98 0.07 -0.08 -0.04 7.38 6.35 2kkdA14 PHE 30 HZ -1.39 -0.03 -0.07 -0.04 7.32 5.79 2kkdA14 ASP 31 H 0.01 -0.02 -0.49 -0.55 8.40 7.36 2kkdA14 ASP 31 HA -0.04 0.17 0.39 -0.75 4.63 4.40 2kkdA14 ASP 31 HB2 0.02 -0.10 0.03 -0.04 2.71 2.62 2kkdA14 ASP 31 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.60 2kkdA14 ASP 32 H -0.14 0.48 -0.47 -0.55 8.40 7.72 2kkdA14 ASP 32 HA -0.09 0.18 0.81 -0.75 4.63 4.78 2kkdA14 ASP 32 HB2 -0.05 -0.14 0.09 -0.04 2.71 2.57 2kkdA14 ASP 32 HB3 -0.09 0.01 -0.07 -0.04 2.70 2.51 2kkdA14 LEU 33 H -0.42 0.05 -0.28 -0.55 8.37 7.18 2kkdA14 LEU 33 HA -0.39 0.02 0.31 -0.75 4.35 3.53 2kkdA14 LEU 33 HB2 -1.29 0.28 0.10 -0.04 1.64 0.69 2kkdA14 LEU 33 HB3 -1.15 0.05 -0.07 -0.04 1.64 0.43 2kkdA14 LEU 33 HG -0.87 -0.06 -0.08 -0.04 1.64 0.58 2kkdA14 LEU 33 HD13 -3.30 -0.02 -0.08 -0.04 0.93 -2.51 2kkdA14 LEU 33 HD23 -0.92 0.00 -0.07 -0.04 0.89 -0.13 2kkdA14 PRO 34 HA -0.06 0.13 0.56 -0.51 4.44 4.56 2kkdA14 PRO 34 HB2 0.03 -0.11 0.01 -0.04 2.28 2.17 2kkdA14 PRO 34 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2kkdA14 PRO 34 HG2 0.15 -0.02 0.06 -0.04 2.03 2.17 2kkdA14 PRO 34 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 2kkdA14 PRO 34 HD2 -0.17 0.05 0.15 -0.04 3.68 3.67 2kkdA14 PRO 34 HD3 -0.15 0.16 0.16 -0.04 3.65 3.78 2kkdA14 ALA 35 H -0.02 0.16 0.16 -0.55 8.40 8.16 2kkdA14 ALA 35 HA 0.01 0.09 0.30 -0.75 4.34 3.99 2kkdA14 ALA 35 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 2kkdA14 ASP 36 H 0.02 -0.01 -0.25 -0.55 8.40 7.61 2kkdA14 ASP 36 HA 0.02 0.02 0.27 -0.75 4.63 4.19 2kkdA14 ASP 36 HB2 -0.00 0.03 -0.04 -0.04 2.71 2.65 2kkdA14 ASP 36 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2kkdA14 TRP 37 H 0.15 0.19 -0.47 -0.55 7.97 7.30 2kkdA14 TRP 37 HA -0.09 -0.06 0.29 -0.75 4.62 4.00 2kkdA14 TRP 37 HB2 -0.18 -0.11 0.10 -0.04 3.23 3.00 2kkdA14 TRP 37 HB3 -0.30 0.14 -0.02 -0.04 3.23 3.01 2kkdA14 TRP 37 HD1 -0.10 -0.03 -0.05 -0.04 7.22 7.00 2kkdA14 TRP 37 HE1 0.03 0.04 -0.08 -0.04 10.20 10.14 2kkdA14 TRP 37 HE3 -0.39 0.04 -0.64 -0.04 7.59 6.56 2kkdA14 TRP 37 HZ2 0.35 0.00 -0.12 -0.04 7.44 7.62 2kkdA14 TRP 37 HZ3 -0.96 -0.04 -0.22 -0.04 7.13 5.87 2kkdA14 TRP 37 HH2 0.20 -0.07 -0.17 -0.04 7.19 7.11 2kkdA14 VAL 38 H -1.08 0.21 0.14 -0.55 8.24 6.96 2kkdA14 VAL 38 HA -0.07 -0.02 0.56 -0.75 4.13 3.85 2kkdA14 VAL 38 HB -0.08 0.13 -0.32 -0.04 2.12 1.81 2kkdA14 VAL 38 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2kkdA14 VAL 38 HG23 -0.20 -0.03 -0.14 -0.04 0.95 0.54 2kkdA14 CYS 39 H 0.19 0.49 0.07 -0.55 8.50 8.70 2kkdA14 CYS 39 HA -0.10 0.11 0.31 -0.75 4.58 4.14 2kkdA14 CYS 39 HB2 0.59 0.10 0.12 -0.04 2.97 3.74 2kkdA14 CYS 39 HB3 0.13 -0.15 0.28 -0.04 2.97 3.19 2kkdA14 PRO 40 HA -0.31 0.15 0.46 -0.51 4.44 4.23 2kkdA14 PRO 40 HB2 -0.20 -0.01 0.23 -0.04 2.28 2.26 2kkdA14 PRO 40 HB3 -0.31 0.06 0.13 -0.04 2.02 1.86 2kkdA14 PRO 40 HG2 -0.14 -0.01 0.03 -0.04 2.03 1.88 2kkdA14 PRO 40 HG3 -0.27 0.07 0.06 -0.04 2.03 1.84 2kkdA14 PRO 40 HD2 -0.72 -0.01 0.06 -0.04 3.68 2.97 2kkdA14 PRO 40 HD3 -1.05 0.14 -0.02 -0.04 3.65 2.68 2kkdA14 VAL 41 H -0.25 0.25 -0.64 -0.55 8.24 7.04 2kkdA14 VAL 41 HA -0.15 0.24 0.81 -0.75 4.13 4.28 2kkdA14 VAL 41 HB -0.15 -0.17 -0.02 -0.04 2.12 1.74 2kkdA14 VAL 41 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.90 2kkdA14 VAL 41 HG23 -0.61 -0.02 -0.36 -0.04 0.95 -0.08 2kkdA14 CYS 42 H -0.10 -0.14 0.16 -0.55 8.50 7.87 2kkdA14 CYS 42 HA -0.05 0.30 0.95 -0.75 4.58 5.02 2kkdA14 CYS 42 HB2 -0.02 0.10 0.04 -0.04 2.97 3.04 2kkdA14 CYS 42 HB3 -0.03 -0.03 -0.02 -0.04 2.97 2.85 2kkdA14 GLY 43 H -0.08 -0.09 0.27 -0.55 8.43 7.98 2kkdA14 GLY 43 HA2 -0.10 0.13 0.18 -0.51 4.01 3.71 2kkdA14 GLY 43 HA3 -0.05 0.21 0.82 -0.51 4.01 4.48 2kkdA14 ALA 44 H 0.01 -0.23 0.15 -0.55 8.40 7.77 2kkdA14 ALA 44 HA 0.05 0.18 0.42 -0.75 4.34 4.24 2kkdA14 ALA 44 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 2kkdA14 PRO 45 HA 0.14 0.25 0.63 -0.51 4.44 4.95 2kkdA14 PRO 45 HB2 0.12 -0.14 0.07 -0.04 2.28 2.28 2kkdA14 PRO 45 HB3 0.08 0.14 0.14 -0.04 2.02 2.33 2kkdA14 PRO 45 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 2kkdA14 PRO 45 HG3 0.06 0.09 0.10 -0.04 2.03 2.24 2kkdA14 PRO 45 HD2 0.09 0.10 0.22 -0.04 3.68 4.05 2kkdA14 PRO 45 HD3 0.06 0.20 0.25 -0.04 3.65 4.12 2kkdA14 LYS 46 H 0.24 0.54 0.26 -0.55 8.42 8.90 2kkdA14 LYS 46 HA 0.47 -0.01 0.29 -0.75 4.32 4.32 2kkdA14 LYS 46 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 2kkdA14 LYS 46 HB3 0.33 0.29 -0.00 -0.04 1.79 2.36 2kkdA14 LYS 46 HG2 0.05 0.15 -0.06 -0.04 1.46 1.55 2kkdA14 LYS 46 HG3 0.13 -0.13 -0.09 -0.04 1.46 1.32 2kkdA14 LYS 46 HD2 0.05 -0.05 -0.21 -0.04 1.69 1.44 2kkdA14 LYS 46 HD3 0.21 -0.05 -0.24 -0.04 1.68 1.55 2kkdA14 LYS 46 HE2 -0.11 0.02 -0.11 -0.04 2.99 2.74 2kkdA14 LYS 46 HE3 -0.37 -0.01 -0.25 -0.04 2.99 2.32 2kkdA14 SER 47 H 0.19 0.00 -0.63 -0.55 8.46 7.48 2kkdA14 SER 47 HA 0.12 0.14 0.50 -0.75 4.49 4.49 2kkdA14 SER 47 HB2 0.09 -0.04 0.04 -0.04 3.95 4.00 2kkdA14 SER 47 HB3 0.08 0.03 -0.07 -0.04 3.93 3.93 2kkdA14 GLU 48 H 0.27 0.76 -0.27 -0.55 8.60 8.80 2kkdA14 GLU 48 HA 0.07 0.15 0.80 -0.75 4.29 4.56 2kkdA14 GLU 48 HB2 0.13 0.04 0.13 -0.04 2.09 2.34 2kkdA14 GLU 48 HB3 0.03 0.03 0.19 -0.04 1.99 2.20 2kkdA14 GLU 48 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 2kkdA14 GLU 48 HG3 0.08 -0.10 -0.10 -0.04 2.34 2.17 2kkdA14 PHE 49 H 0.26 0.24 -0.58 -0.55 8.34 7.71 2kkdA14 PHE 49 HA -0.02 0.36 0.87 -0.75 4.62 5.08 2kkdA14 PHE 49 HB2 -0.13 0.34 0.09 -0.04 3.15 3.41 2kkdA14 PHE 49 HB3 -0.72 -0.12 -0.16 -0.04 3.06 2.02 2kkdA14 PHE 49 HD2 -0.03 0.05 -0.29 -0.04 7.28 6.97 2kkdA14 PHE 49 HE2 0.43 -0.05 -0.18 -0.04 7.38 7.54 2kkdA14 PHE 49 HZ 0.76 -0.10 -0.04 -0.04 7.32 7.89 2kkdA14 GLU 50 H -0.05 0.40 0.18 -0.55 8.60 8.58 2kkdA14 GLU 50 HA 0.01 0.21 0.94 -0.75 4.29 4.70 2kkdA14 GLU 50 HB2 0.00 0.08 -0.12 -0.04 2.09 2.00 2kkdA14 GLU 50 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.89 2kkdA14 GLU 50 HG2 0.02 0.00 -0.39 -0.04 2.34 1.92 2kkdA14 GLU 50 HG3 0.03 -0.11 0.04 -0.04 2.34 2.27 2kkdA14 ALA 51 H 0.10 0.19 0.09 -0.55 8.40 8.23 2kkdA14 ALA 51 HA 0.19 -0.02 0.55 -0.75 4.34 4.31 2kkdA14 ALA 51 HB3 0.12 0.03 -0.01 -0.04 1.41 1.51 2kkdA14 ALA 52 H -0.01 0.28 0.24 -0.55 8.40 8.37 2kkdA14 ALA 52 HA -0.00 0.05 0.23 -0.75 4.34 3.87 2kkdA14 ALA 52 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41